Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-63850.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= 63852. 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=toluene) ---------------------------------------------------------------------- 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=13,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00637 SCF Done: E(RM062X) = -1794.87399672 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97126 -25.28970 -25.27586 -19.64803 -14.86532 Alpha occ. eigenvalues -- -14.80458 -14.77481 -14.76845 -14.76365 -10.65741 Alpha occ. eigenvalues -- -10.65270 -10.63922 -10.63095 -10.62842 -10.61063 Alpha occ. eigenvalues -- -10.60829 -10.60297 -10.59985 -10.59508 -10.59414 Alpha occ. eigenvalues -- -10.58533 -10.58293 -10.57940 -10.57766 -10.57627 Alpha occ. eigenvalues -- -10.57455 -10.57317 -10.57286 -10.56692 -10.56689 Alpha occ. eigenvalues -- -10.54250 -8.31751 -6.23722 -6.23502 -6.23315 Alpha occ. eigenvalues -- -1.38562 -1.37731 -1.21607 -1.16499 -1.09207 Alpha occ. eigenvalues -- -1.02630 -1.01964 -0.98999 -0.98528 -0.96119 Alpha occ. eigenvalues -- -0.93150 -0.90820 -0.89961 -0.87359 -0.86767 Alpha occ. eigenvalues -- -0.86468 -0.84496 -0.82425 -0.76725 -0.74491 Alpha occ. eigenvalues -- -0.73277 -0.72840 -0.72527 -0.71497 -0.69414 Alpha occ. eigenvalues -- -0.68734 -0.67222 -0.65704 -0.63923 -0.63151 Alpha occ. eigenvalues -- -0.62565 -0.61917 -0.60841 -0.59776 -0.58297 Alpha occ. eigenvalues -- -0.57874 -0.57412 -0.56825 -0.55717 -0.54801 Alpha occ. eigenvalues -- -0.54245 -0.53850 -0.52970 -0.52565 -0.51559 Alpha occ. eigenvalues -- -0.51220 -0.50966 -0.50582 -0.50209 -0.49460 Alpha occ. eigenvalues -- -0.48577 -0.47555 -0.47247 -0.46943 -0.46233 Alpha occ. eigenvalues -- -0.45074 -0.44423 -0.44118 -0.43439 -0.43256 Alpha occ. eigenvalues -- -0.43025 -0.42941 -0.42273 -0.41846 -0.41430 Alpha occ. eigenvalues -- -0.39874 -0.39721 -0.37408 -0.36411 -0.35778 Alpha occ. eigenvalues -- -0.35605 -0.34344 -0.34198 -0.33366 -0.32639 Alpha occ. eigenvalues -- -0.32124 -0.30673 -0.28108 Alpha virt. eigenvalues -- -0.03351 0.00278 0.01318 0.01790 0.02616 Alpha virt. eigenvalues -- 0.03842 0.04389 0.07970 0.08338 0.08850 Alpha virt. eigenvalues -- 0.11766 0.12337 0.13182 0.14189 0.15143 Alpha virt. eigenvalues -- 0.15417 0.15853 0.16645 0.17371 0.18091 Alpha virt. eigenvalues -- 0.18450 0.18794 0.18825 0.19417 0.20210 Alpha virt. eigenvalues -- 0.20799 0.20851 0.21210 0.22194 0.22686 Alpha virt. eigenvalues -- 0.22983 0.23141 0.24206 0.24487 0.24849 Alpha virt. eigenvalues -- 0.25371 0.25803 0.26097 0.27174 0.28616 Alpha virt. eigenvalues -- 0.29073 0.29229 0.29631 0.30809 0.31366 Alpha virt. eigenvalues -- 0.32747 0.33427 0.33756 0.34334 0.35975 Alpha virt. eigenvalues -- 0.36699 0.37049 0.38081 0.39208 0.40626 Alpha virt. eigenvalues -- 0.41305 0.41849 0.42557 0.44365 0.44561 Alpha virt. eigenvalues -- 0.47450 0.47680 0.48508 0.49389 0.52267 Alpha virt. eigenvalues -- 0.52710 0.53944 0.54153 0.54780 0.55758 Alpha virt. eigenvalues -- 0.55823 0.56064 0.56659 0.57192 0.57983 Alpha virt. eigenvalues -- 0.58132 0.58847 0.59089 0.59244 0.60221 Alpha virt. eigenvalues -- 0.60497 0.61471 0.61767 0.62280 0.62403 Alpha virt. eigenvalues -- 0.62644 0.63120 0.63626 0.63948 0.64449 Alpha virt. eigenvalues -- 0.65379 0.65570 0.66145 0.66449 0.67369 Alpha virt. eigenvalues -- 0.67900 0.69157 0.69631 0.70148 0.70358 Alpha virt. eigenvalues -- 0.70634 0.70881 0.71083 0.71513 0.72395 Alpha virt. eigenvalues -- 0.73048 0.74545 0.75401 0.76120 0.76900 Alpha virt. eigenvalues -- 0.77613 0.77834 0.78770 0.79586 0.80323 Alpha virt. eigenvalues -- 0.81066 0.81698 0.82570 0.82900 0.83090 Alpha virt. eigenvalues -- 0.83358 0.83914 0.84029 0.84866 0.85492 Alpha virt. eigenvalues -- 0.86326 0.86962 0.87272 0.87743 0.87996 Alpha virt. eigenvalues -- 0.88634 0.88873 0.89586 0.90090 0.90697 Alpha virt. eigenvalues -- 0.91189 0.91578 0.92389 0.92415 0.92709 Alpha virt. eigenvalues -- 0.93274 0.93720 0.94728 0.94936 0.95209 Alpha virt. eigenvalues -- 0.96417 0.97715 0.98062 0.99008 0.99659 Alpha virt. eigenvalues -- 0.99853 1.00768 1.01921 1.02391 1.03177 Alpha virt. eigenvalues -- 1.03722 1.04197 1.04797 1.05787 1.06418 Alpha virt. eigenvalues -- 1.07834 1.08496 1.09014 1.10880 1.12616 Alpha virt. eigenvalues -- 1.14165 1.15281 1.16492 1.17126 1.18416 Alpha virt. eigenvalues -- 1.18999 1.19745 1.20662 1.21032 1.21640 Alpha virt. eigenvalues -- 1.22945 1.23873 1.25321 1.26856 1.27195 Alpha virt. eigenvalues -- 1.27741 1.28574 1.28916 1.29847 1.31293 Alpha virt. eigenvalues -- 1.31901 1.32601 1.34157 1.35374 1.36569 Alpha virt. eigenvalues -- 1.37039 1.37741 1.38951 1.39590 1.40978 Alpha virt. eigenvalues -- 1.41500 1.41961 1.42134 1.42846 1.43235 Alpha virt. eigenvalues -- 1.43556 1.43731 1.44145 1.44888 1.45676 Alpha virt. eigenvalues -- 1.47826 1.48146 1.48641 1.49097 1.49277 Alpha virt. eigenvalues -- 1.50077 1.51574 1.52412 1.53940 1.54379 Alpha virt. eigenvalues -- 1.55677 1.57052 1.57130 1.57772 1.58997 Alpha virt. eigenvalues -- 1.60914 1.63190 1.65629 1.65676 1.66929 Alpha virt. eigenvalues -- 1.68047 1.70039 1.71387 1.72237 1.73996 Alpha virt. eigenvalues -- 1.76037 1.76771 1.78513 1.78845 1.79958 Alpha virt. eigenvalues -- 1.80630 1.80718 1.81998 1.82373 1.83664 Alpha virt. eigenvalues -- 1.84407 1.84766 1.85428 1.85740 1.86028 Alpha virt. eigenvalues -- 1.87231 1.87489 1.88914 1.89608 1.90318 Alpha virt. eigenvalues -- 1.90915 1.91401 1.92710 1.94259 1.95716 Alpha virt. eigenvalues -- 1.95913 1.96811 1.96917 1.97406 1.97608 Alpha virt. eigenvalues -- 1.98147 1.98457 1.99667 2.00096 2.00982 Alpha virt. eigenvalues -- 2.01242 2.01557 2.02598 2.02988 2.04068 Alpha virt. eigenvalues -- 2.04824 2.05283 2.05762 2.07799 2.08874 Alpha virt. eigenvalues -- 2.09246 2.09694 2.10283 2.10908 2.11568 Alpha virt. eigenvalues -- 2.12867 2.13408 2.13962 2.14295 2.15495 Alpha virt. eigenvalues -- 2.16266 2.16601 2.18709 2.19508 2.19940 Alpha virt. eigenvalues -- 2.21800 2.22183 2.24425 2.24929 2.25940 Alpha virt. eigenvalues -- 2.26914 2.27829 2.28046 2.28817 2.29418 Alpha virt. eigenvalues -- 2.30341 2.30501 2.31050 2.32038 2.32146 Alpha virt. eigenvalues -- 2.32956 2.34296 2.34365 2.35944 2.36240 Alpha virt. eigenvalues -- 2.38078 2.38407 2.38547 2.40182 2.40591 Alpha virt. eigenvalues -- 2.41804 2.42099 2.42734 2.43567 2.44227 Alpha virt. eigenvalues -- 2.44725 2.46445 2.47367 2.47992 2.48924 Alpha virt. eigenvalues -- 2.49974 2.50936 2.51544 2.51945 2.53066 Alpha virt. eigenvalues -- 2.53664 2.54928 2.55736 2.55805 2.57237 Alpha virt. eigenvalues -- 2.58616 2.59367 2.59758 2.60231 2.60486 Alpha virt. eigenvalues -- 2.60748 2.61330 2.62047 2.63499 2.64256 Alpha virt. eigenvalues -- 2.64744 2.66250 2.66735 2.67490 2.67812 Alpha virt. eigenvalues -- 2.68410 2.70098 2.70742 2.70825 2.71419 Alpha virt. eigenvalues -- 2.73753 2.74624 2.76344 2.76853 2.78011 Alpha virt. eigenvalues -- 2.78264 2.79591 2.80910 2.81601 2.84303 Alpha virt. eigenvalues -- 2.84663 2.86125 2.86376 2.87713 2.89514 Alpha virt. eigenvalues -- 2.90270 2.92103 2.92366 2.94120 2.96260 Alpha virt. eigenvalues -- 2.98311 2.98848 3.02511 3.05512 3.05614 Alpha virt. eigenvalues -- 3.06190 3.08165 3.10573 3.11509 3.13231 Alpha virt. eigenvalues -- 3.15894 3.18112 3.19654 3.19983 3.20045 Alpha virt. eigenvalues -- 3.22216 3.23874 3.26498 3.29267 3.30195 Alpha virt. eigenvalues -- 3.35174 3.35540 3.37217 3.39199 3.44909 Alpha virt. eigenvalues -- 3.45330 3.45889 3.46811 3.49644 3.50910 Alpha virt. eigenvalues -- 3.51558 3.55605 3.57275 3.77323 3.81947 Alpha virt. eigenvalues -- 3.82742 4.00709 4.04223 4.07097 4.09771 Alpha virt. eigenvalues -- 4.10158 4.11550 4.15089 4.16650 4.16968 Alpha virt. eigenvalues -- 4.18521 4.20292 4.24782 4.29512 4.33550 Alpha virt. eigenvalues -- 4.37834 4.38178 4.42910 4.43597 4.45086 Alpha virt. eigenvalues -- 4.45661 4.50025 4.53458 4.61725 4.64883 Alpha virt. eigenvalues -- 4.65097 4.77345 4.87693 4.91656 5.33434 Alpha virt. eigenvalues -- 5.75582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342123 -0.000086 -0.000000 0.000075 0.000117 -0.088563 2 F -0.000086 9.121147 -0.000001 0.000016 -0.001605 -0.000001 3 F -0.000000 -0.000001 9.089928 0.000000 -0.000000 -0.000000 4 O 0.000075 0.000016 0.000000 8.242653 -0.004364 0.002851 5 N 0.000117 -0.001605 -0.000000 -0.004364 6.806631 0.000011 6 N -0.088563 -0.000001 -0.000000 0.002851 0.000011 6.885174 7 N -0.000002 -0.000007 -0.000000 -0.013151 0.260970 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083447 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003958 0.001177 0.000000 0.229138 -0.044699 -0.003460 11 C -0.062861 -0.005283 -0.000000 -0.067093 0.003890 -0.065962 12 C 0.003554 -0.001174 -0.000000 -0.049030 0.233633 -0.003462 13 C -0.000247 -0.060978 0.000034 -0.061546 -0.015584 0.000020 14 C 0.003430 0.000087 -0.000000 -0.003541 -0.000093 -0.006408 15 C 0.313623 -0.000028 0.000000 -0.002939 0.000467 0.457273 16 C -0.000063 0.268046 0.003211 0.003069 0.000589 -0.000001 17 C 0.000004 0.002873 0.003121 -0.007277 0.000301 0.000003 18 C -0.085448 -0.000000 0.000000 0.000307 -0.000005 0.437621 19 C -0.000001 -0.039770 -0.039424 -0.000047 0.000043 0.000000 20 C -0.000000 -0.000011 -0.042464 0.000914 0.000016 0.000000 21 C -0.000003 0.000773 0.000000 -0.000179 0.378350 -0.000000 22 C 0.323198 0.000000 0.000000 -0.000013 -0.000001 -0.117355 23 C -0.000000 0.002388 0.288022 -0.000017 0.000018 0.000000 24 C 0.003687 0.000000 -0.000000 0.000021 -0.000000 -0.071105 25 C 0.000000 -0.000002 0.000000 0.000161 -0.120129 -0.000000 26 C 0.000234 0.000000 0.000000 0.000000 0.000000 0.004860 27 C 0.000111 -0.000000 0.000000 -0.000097 0.000000 -0.008723 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000759 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000915 0.010252 0.000000 0.003196 0.000005 0.003854 33 H -0.002171 0.000201 0.000000 -0.000524 -0.037251 0.001625 34 H 0.002169 0.008673 0.000000 0.003587 -0.033371 0.000212 35 H 0.000223 -0.000001 -0.000000 0.006651 -0.000002 0.007338 36 H -0.000163 0.000005 0.000000 -0.000450 -0.000001 0.000285 37 H 0.000818 0.000000 0.000000 0.000226 0.000001 -0.000335 38 H 0.000006 0.000002 0.000000 0.293342 -0.006390 -0.000009 39 H -0.000000 -0.000020 -0.000021 0.016830 0.000033 -0.000000 40 H 0.000000 -0.000777 -0.001744 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001132 0.000003 -0.000001 0.000000 42 H -0.000000 0.001770 -0.000000 -0.000000 -0.044837 -0.000000 43 H -0.029825 0.000000 -0.000000 -0.000000 0.000000 0.003943 44 H 0.000000 -0.000000 0.000000 0.000003 0.005012 0.000000 45 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000011 46 H 0.000098 -0.000000 -0.000000 0.000419 -0.000000 0.013861 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 -0.003958 -0.062861 0.003554 2 F -0.000007 0.000027 0.000000 0.001177 -0.005283 -0.001174 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013151 -0.000009 -0.000000 0.229138 -0.067093 -0.049030 5 N 0.260970 -0.083447 0.000000 -0.044699 0.003890 0.233633 6 N 0.000002 0.000000 -0.000000 -0.003460 -0.065962 -0.003462 7 N 6.847110 -0.067061 -0.000000 -0.000106 0.000076 -0.059226 8 N -0.067061 6.743064 0.000000 -0.000124 0.000000 0.005325 9 N -0.000000 0.000000 6.700068 -0.000000 0.000000 0.000000 10 C -0.000106 -0.000124 -0.000000 4.935560 0.354644 0.339531 11 C 0.000076 0.000000 0.000000 0.354644 5.127546 -0.054564 12 C -0.059226 0.005325 0.000000 0.339531 -0.054564 5.029097 13 C -0.001005 -0.000769 -0.000000 0.283130 -0.071214 -0.071496 14 C -0.000001 0.000000 -0.000000 -0.045450 0.358183 0.005440 15 C -0.000019 0.000000 0.000000 -0.044595 0.319089 -0.008664 16 C 0.000075 -0.000320 0.000000 -0.047470 0.001093 -0.005357 17 C 0.000795 -0.000117 -0.000000 -0.041987 -0.004231 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35 H -0.000000 -0.000000 0.000000 0.000160 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000094 -0.000000 -0.000000 0.000000 0.000000 43 H 0.477625 -0.000000 0.001634 -0.000008 -0.000000 0.000000 44 H -0.000000 0.504228 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001634 -0.000000 0.552580 -0.000130 -0.004109 0.000015 46 H -0.000008 -0.000000 -0.000130 0.517514 0.000014 -0.003916 47 H -0.000000 -0.000000 -0.004109 0.000014 0.525546 -0.000131 48 H 0.000000 0.000000 0.000015 -0.003916 -0.000131 0.525018 Mulliken charges: 1 1 S 0.280829 2 F -0.307694 3 F -0.299531 4 O -0.593183 5 N -0.298306 6 N -0.454191 7 N -0.324864 8 N -0.499878 9 N -0.495292 10 C 0.235227 11 C -0.126267 12 C -0.087050 13 C 0.001750 14 C -0.346599 15 C 0.039833 16 C 0.314093 17 C -0.145491 18 C 0.242181 19 C -0.220399 20 C -0.175124 21 C 0.271971 22 C -0.381009 23 C 0.353691 24 C 0.064041 25 C 0.216378 26 C -0.150148 27 C -0.142771 28 C -0.111811 29 C -0.106635 30 C 0.048450 31 C 0.250913 32 H 0.139050 33 H 0.184058 34 H 0.163541 35 H 0.161651 36 H 0.130254 37 H 0.133925 38 H 0.359458 39 H 0.160598 40 H 0.172192 41 H 0.159274 42 H 0.186697 43 H 0.189107 44 H 0.167322 45 H 0.142343 46 H 0.168721 47 H 0.164037 48 H 0.164659 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280829 2 F -0.307694 3 F -0.299531 4 O -0.233726 5 N -0.298306 6 N -0.454191 7 N -0.324864 8 N -0.499878 9 N -0.495292 10 C 0.235227 11 C 0.012783 12 C 0.260549 13 C 0.001750 14 C 0.079231 15 C 0.039833 16 C 0.314093 17 C 0.015107 18 C 0.242181 19 C -0.048206 20 C -0.015850 21 C 0.458668 22 C -0.191902 23 C 0.353691 24 C 0.064041 25 C 0.383700 26 C -0.007805 27 C 0.025950 28 C 0.052226 29 C 0.058023 30 C 0.048450 31 C 0.250913 Electronic spatial extent (au): = 17285.6641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3685 Y= -2.8061 Z= 4.3048 Tot= 6.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.2328 YY= -190.2738 ZZ= -167.6180 XY= -2.5926 XZ= 24.7703 YZ= -5.9546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8579 YY= 11.1010 ZZ= 33.7569 XY= -2.5926 XZ= 24.7703 YZ= -5.9546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -534.8387 YYY= 20.3180 ZZZ= -44.5204 XYY= 10.1696 XXY= -124.8946 XXZ= 202.1306 XZZ= -27.9642 YZZ= 14.4209 YYZ= -38.0239 XYZ= 21.9313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25048.8529 YYYY= -2703.7281 ZZZZ= -1995.0257 XXXY= -379.0918 XXXZ= 1577.5514 YYYX= 438.7417 YYYZ= 37.7986 ZZZX= 70.9933 ZZZY= 126.4669 XXYY= -3822.8031 XXZZ= -3418.4434 YYZZ= -794.5977 XXYZ= 38.1079 YYXZ= 64.7844 ZZXY= 15.3951 N-N= 3.111018892251D+03 E-N=-1.042216952569D+04 KE= 1.782476561181D+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 0.000532612 0.000248625 -0.000726141 2 9 -0.000138009 0.000008165 -0.000756624 3 9 -0.001355057 -0.000150605 -0.000358945 4 8 0.000651009 0.000668304 -0.000771794 5 7 -0.001211076 0.000527067 0.000480504 6 7 0.000519978 0.000185728 -0.000936789 7 7 -0.000587575 0.000711714 0.000271660 8 7 -0.000248634 0.000667416 -0.000626085 9 7 0.000557034 0.000169117 -0.000263993 10 6 -0.000640697 -0.000417360 0.000968174 11 6 -0.000283542 -0.000041054 0.000299226 12 6 0.000256360 -0.000739306 0.000465298 13 6 0.000141569 0.000066601 -0.000229049 14 6 -0.000099053 -0.000005977 0.000226751 15 6 -0.001036027 -0.000365519 0.001238726 16 6 0.000170811 -0.000167917 0.000917738 17 6 0.000369767 0.000015741 0.000085361 18 6 0.000077753 -0.000026695 0.000357371 19 6 -0.000473101 -0.000021631 0.000042853 20 6 -0.000593187 0.000042260 -0.000481789 21 6 0.001206826 -0.002443474 0.001489703 22 6 0.000047528 -0.000073016 0.000048903 23 6 0.002011969 0.000182716 0.000580006 24 6 -0.000285787 0.000023056 0.000039011 25 6 0.000608294 0.000912289 -0.001708449 26 6 0.000202300 -0.000299462 0.000721999 27 6 0.000112407 0.000015881 -0.000063392 28 6 0.000805299 -0.000024018 0.000364534 29 6 0.000001556 0.000392676 -0.001225488 30 6 -0.000413705 -0.000121889 0.000210000 31 6 -0.000920402 -0.000244829 0.000344928 32 1 0.000231746 -0.000015142 -0.000245263 33 1 -0.000176471 0.000197730 0.000206050 34 1 0.000104938 0.000172923 -0.000113851 35 1 -0.000111587 -0.000272542 -0.000213803 36 1 0.000085062 -0.000022482 -0.000045533 37 1 -0.000073231 0.000041602 0.000005034 38 1 -0.000280509 -0.000092608 -0.000356639 39 1 -0.000330765 0.000085512 -0.000217715 40 1 0.000029382 -0.000036639 0.000158775 41 1 0.000189640 0.000034849 -0.000143559 42 1 0.000146391 -0.000014537 0.000069472 43 1 -0.000006953 -0.000095214 0.000225270 44 1 0.000038369 0.000073308 -0.000168415 45 1 0.000151325 0.000155169 -0.000147800 46 1 0.000476786 0.000225612 -0.000264641 47 1 -0.000199327 -0.000110356 0.000262320 48 1 -0.000262018 -0.000021793 -0.000013910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443474 RMS 0.000539843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002095300 RMS 0.000346793 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=-1.68853620D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03985053 RMS(Int)= 0.00032814 Iteration 2 RMS(Cart)= 0.00064085 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00051 0.00000 -0.00165 -0.00165 3.30164 R2 3.24584 -0.00042 0.00000 -0.00147 -0.00147 3.24437 R3 2.55841 -0.00076 0.00000 -0.00140 -0.00140 2.55701 R4 2.52650 0.00141 0.00000 0.00243 0.00243 2.52893 R5 2.65348 0.00128 0.00000 0.00284 0.00284 2.65632 R6 1.83928 0.00000 0.00000 0.00001 0.00001 1.83929 R7 2.54789 0.00098 0.00000 0.00157 0.00157 2.54946 R8 2.73803 0.00042 0.00000 0.00109 0.00109 2.73912 R9 2.53983 -0.00123 0.00000 -0.00226 -0.00226 2.53757 R10 2.44409 0.00137 0.00000 0.00209 0.00209 2.44618 R11 2.60690 0.00082 0.00000 0.00178 0.00177 2.60868 R12 2.49906 -0.00045 0.00000 -0.00075 -0.00075 2.49831 R13 2.49270 0.00210 0.00000 0.00350 0.00350 2.49620 R14 2.55913 0.00085 0.00000 0.00174 0.00174 2.56087 R15 2.18721 0.00064 0.00000 0.00049 0.00049 2.18770 R16 2.94120 0.00035 0.00000 0.00129 0.00129 2.94249 R17 2.92426 0.00032 0.00000 0.00114 0.00114 2.92540 R18 2.89462 0.00006 0.00000 0.00021 0.00021 2.89483 R19 2.89248 0.00016 0.00000 0.00055 0.00055 2.89303 R20 2.84689 0.00040 0.00000 0.00127 0.00127 2.84815 R21 2.07105 -0.00030 0.00000 -0.00089 -0.00089 2.07016 R22 2.06569 -0.00010 0.00000 -0.00030 -0.00030 2.06539 R23 2.06027 -0.00020 0.00000 -0.00057 -0.00057 2.05970 R24 2.63178 0.00021 0.00000 0.00045 0.00045 2.63223 R25 2.63662 0.00037 0.00000 0.00081 0.00081 2.63743 R26 2.06042 -0.00003 0.00000 -0.00010 -0.00010 2.06032 R27 2.06456 -0.00006 0.00000 -0.00016 -0.00016 2.06440 R28 2.06381 -0.00006 0.00000 -0.00017 -0.00017 2.06364 R29 2.61442 0.00008 0.00000 0.00016 0.00016 2.61458 R30 2.62935 0.00014 0.00000 0.00032 0.00032 2.62967 R31 2.04808 -0.00005 0.00000 -0.00014 -0.00014 2.04793 R32 2.58513 0.00001 0.00000 -0.00006 -0.00006 2.58507 R33 2.78691 0.00025 0.00000 0.00072 0.00072 2.78763 R34 2.62094 0.00008 0.00000 0.00014 0.00014 2.62109 R35 2.04561 0.00010 0.00000 0.00029 0.00029 2.04590 R36 2.61853 0.00010 0.00000 0.00020 0.00020 2.61873 R37 2.04685 0.00008 0.00000 0.00022 0.00022 2.04707 R38 2.04324 0.00001 0.00000 0.00003 0.00003 2.04327 R39 2.04011 0.00017 0.00000 0.00047 0.00047 2.04058 R40 2.64547 0.00063 0.00000 0.00138 0.00138 2.64685 R41 2.64551 0.00078 0.00000 0.00171 0.00171 2.64722 R42 2.04121 0.00017 0.00000 0.00047 0.00047 2.04168 R43 2.61856 -0.00006 0.00000 -0.00011 -0.00011 2.61845 R44 2.05061 -0.00019 0.00000 -0.00055 -0.00055 2.05006 R45 2.62062 -0.00018 0.00000 -0.00038 -0.00038 2.62024 R46 2.04858 -0.00026 0.00000 -0.00072 -0.00072 2.04785 R47 2.64437 0.00055 0.00000 0.00120 0.00120 2.64557 R48 2.04897 -0.00002 0.00000 -0.00007 -0.00007 2.04890 R49 2.64291 0.00035 0.00000 0.00075 0.00075 2.64367 R50 2.04915 -0.00000 0.00000 -0.00001 -0.00001 2.04914 R51 2.71888 -0.00037 0.00000 -0.00093 -0.00093 2.71795 A1 1.55772 0.00060 0.00000 0.00183 0.00183 1.55954 A2 1.87792 0.00021 0.00000 0.00131 0.00131 1.87923 A3 2.09579 0.00013 0.00000 0.00085 0.00084 2.09664 A4 1.91088 0.00033 0.00000 0.00105 0.00105 1.91193 A5 2.26779 -0.00045 0.00000 -0.00146 -0.00146 2.26632 A6 1.95325 -0.00032 0.00000 -0.00055 -0.00055 1.95271 A7 1.79079 0.00090 0.00000 0.00307 0.00307 1.79386 A8 1.78947 0.00074 0.00000 0.00412 0.00412 1.79359 A9 1.87080 0.00028 0.00000 0.00290 0.00290 1.87370 A10 1.90134 0.00011 0.00000 0.00163 0.00162 1.90297 A11 1.93087 -0.00027 0.00000 -0.00224 -0.00223 1.92864 A12 1.92184 -0.00024 0.00000 -0.00106 -0.00107 1.92077 A13 1.90810 -0.00002 0.00000 -0.00099 -0.00098 1.90711 A14 1.93002 0.00014 0.00000 -0.00016 -0.00016 1.92986 A15 1.93651 0.00014 0.00000 0.00226 0.00225 1.93876 A16 1.94559 0.00010 0.00000 0.00283 0.00282 1.94841 A17 1.85823 -0.00004 0.00000 -0.00142 -0.00142 1.85681 A18 1.91795 0.00005 0.00000 0.00202 0.00201 1.91995 A19 1.91905 -0.00021 0.00000 -0.00433 -0.00433 1.91472 A20 1.88491 -0.00005 0.00000 -0.00172 -0.00172 1.88319 A21 1.92958 -0.00001 0.00000 0.00007 0.00007 1.92965 A22 1.90141 -0.00020 0.00000 -0.00180 -0.00180 1.89961 A23 1.87968 -0.00001 0.00000 -0.00061 -0.00061 1.87906 A24 1.88807 0.00028 0.00000 0.00278 0.00278 1.89085 A25 1.95202 0.00002 0.00000 0.00039 0.00039 1.95241 A26 1.91265 -0.00009 0.00000 -0.00093 -0.00093 1.91172 A27 2.13616 -0.00030 0.00000 -0.00122 -0.00122 2.13493 A28 2.11230 0.00025 0.00000 0.00097 0.00096 2.11326 A29 2.03472 0.00005 0.00000 0.00026 0.00026 2.03498 A30 1.90913 0.00054 0.00000 0.00377 0.00376 1.91290 A31 1.92950 0.00002 0.00000 -0.00016 -0.00016 1.92934 A32 1.92059 -0.00013 0.00000 -0.00096 -0.00096 1.91963 A33 1.90605 -0.00025 0.00000 -0.00126 -0.00126 1.90479 A34 1.90046 -0.00015 0.00000 -0.00041 -0.00041 1.90005 A35 1.89779 -0.00003 0.00000 -0.00103 -0.00103 1.89676 A36 1.98893 -0.00032 0.00000 -0.00095 -0.00095 1.98798 A37 2.11624 -0.00014 0.00000 -0.00070 -0.00071 2.11553 A38 2.17800 0.00046 0.00000 0.00168 0.00168 2.17967 A39 2.07505 -0.00009 0.00000 -0.00038 -0.00038 2.07468 A40 2.04774 0.00008 0.00000 0.00032 0.00032 2.04806 A41 2.16037 0.00001 0.00000 0.00007 0.00007 2.16044 A42 2.12715 -0.00001 0.00000 0.00005 0.00005 2.12720 A43 2.05639 0.00040 0.00000 0.00247 0.00247 2.05886 A44 2.09960 -0.00039 0.00000 -0.00249 -0.00249 2.09711 A45 2.00221 0.00007 0.00000 0.00035 0.00035 2.00256 A46 2.07172 0.00071 0.00000 0.00280 0.00280 2.07452 A47 2.20921 -0.00078 0.00000 -0.00312 -0.00312 2.20608 A48 2.04411 -0.00021 0.00000 -0.00096 -0.00096 2.04315 A49 2.11577 -0.00003 0.00000 -0.00035 -0.00035 2.11542 A50 2.12331 0.00024 0.00000 0.00130 0.00130 2.12461 A51 2.06947 -0.00026 0.00000 -0.00110 -0.00110 2.06837 A52 2.12704 -0.00010 0.00000 -0.00089 -0.00089 2.12615 A53 2.08667 0.00036 0.00000 0.00199 0.00199 2.08866 A54 1.92845 -0.00079 0.00000 -0.00327 -0.00327 1.92517 A55 2.13792 0.00028 0.00000 0.00090 0.00090 2.13882 A56 2.21681 0.00051 0.00000 0.00237 0.00237 2.21918 A57 1.92264 -0.00003 0.00000 -0.00066 -0.00066 1.92198 A58 2.11267 -0.00015 0.00000 -0.00074 -0.00074 2.11193 A59 2.24783 0.00019 0.00000 0.00140 0.00140 2.24923 A60 2.06835 -0.00016 0.00000 -0.00064 -0.00064 2.06772 A61 2.08429 -0.00026 0.00000 -0.00104 -0.00104 2.08324 A62 2.13055 0.00042 0.00000 0.00168 0.00168 2.13223 A63 2.12205 -0.00071 0.00000 -0.00288 -0.00288 2.11918 A64 2.08069 0.00068 0.00000 0.00267 0.00267 2.08335 A65 2.08044 0.00004 0.00000 0.00021 0.00021 2.08065 A66 2.00495 -0.00117 0.00000 -0.00489 -0.00489 2.00006 A67 2.12364 0.00050 0.00000 0.00189 0.00189 2.12553 A68 2.15458 0.00068 0.00000 0.00300 0.00300 2.15758 A69 2.10633 -0.00009 0.00000 -0.00029 -0.00029 2.10603 A70 2.09739 0.00021 0.00000 0.00118 0.00118 2.09857 A71 2.07937 -0.00012 0.00000 -0.00087 -0.00087 2.07849 A72 2.10296 0.00022 0.00000 0.00102 0.00102 2.10397 A73 2.07132 0.00043 0.00000 0.00286 0.00286 2.07418 A74 2.10891 -0.00065 0.00000 -0.00388 -0.00388 2.10503 A75 2.08902 -0.00030 0.00000 -0.00128 -0.00128 2.08774 A76 2.10603 -0.00020 0.00000 -0.00157 -0.00157 2.10445 A77 2.08812 0.00051 0.00000 0.00286 0.00286 2.09098 A78 2.09179 -0.00054 0.00000 -0.00245 -0.00245 2.08934 A79 2.10437 0.00000 0.00000 -0.00046 -0.00046 2.10391 A80 2.08703 0.00054 0.00000 0.00291 0.00291 2.08993 A81 2.09580 0.00069 0.00000 0.00280 0.00280 2.09860 A82 2.09188 -0.00022 0.00000 -0.00092 -0.00092 2.09095 A83 2.09550 -0.00046 0.00000 -0.00188 -0.00188 2.09363 A84 3.14033 0.00001 0.00000 0.00045 0.00045 3.14078 A85 3.14113 0.00001 0.00000 0.00049 0.00049 3.14162 D1 0.00683 -0.00004 0.00000 -0.00154 -0.00154 0.00529 D2 -3.12781 -0.00011 0.00000 -0.00706 -0.00705 -3.13486 D3 -0.00736 0.00005 0.00000 0.00251 0.00252 -0.00484 D4 3.12446 0.00005 0.00000 0.00250 0.00250 3.12696 D5 -2.86137 -0.00024 0.00000 -0.01656 -0.01656 -2.87794 D6 -0.78226 -0.00031 0.00000 -0.01530 -0.01530 -0.79756 D7 1.34280 -0.00023 0.00000 -0.01586 -0.01586 1.32694 D8 3.02981 -0.00004 0.00000 -0.00024 -0.00024 3.02957 D9 0.01617 -0.00005 0.00000 -0.00330 -0.00331 0.01286 D10 -1.02410 -0.00014 0.00000 -0.00528 -0.00528 -1.02938 D11 1.04847 0.00008 0.00000 -0.00295 -0.00295 1.04552 D12 3.12170 -0.00015 0.00000 -0.00541 -0.00540 3.11629 D13 1.95996 -0.00005 0.00000 -0.00124 -0.00124 1.95872 D14 -2.25066 0.00016 0.00000 0.00109 0.00108 -2.24957 D15 -0.17743 -0.00006 0.00000 -0.00137 -0.00137 -0.17880 D16 -0.02229 0.00008 0.00000 0.00376 0.00376 -0.01853 D17 3.12270 0.00010 0.00000 0.00419 0.00419 3.12689 D18 -3.01938 0.00001 0.00000 0.00005 0.00004 -3.01934 D19 0.12562 0.00003 0.00000 0.00047 0.00047 0.12609 D20 -0.00420 0.00002 0.00000 0.00009 0.00009 -0.00411 D21 3.13015 0.00009 0.00000 0.00582 0.00582 3.13598 D22 -0.00175 0.00002 0.00000 0.00197 0.00197 0.00022 D23 -3.13282 -0.00003 0.00000 -0.00154 -0.00155 -3.13437 D24 -0.00541 0.00004 0.00000 0.00201 0.00201 -0.00341 D25 3.13036 0.00004 0.00000 0.00177 0.00177 3.13213 D26 0.01749 -0.00005 0.00000 -0.00229 -0.00229 0.01520 D27 -3.12769 -0.00007 0.00000 -0.00275 -0.00275 -3.13045 D28 -0.00737 0.00001 0.00000 0.00012 0.00012 -0.00725 D29 3.14015 0.00000 0.00000 0.00037 0.00037 3.14052 D30 -0.89314 -0.00011 0.00000 -0.03216 -0.03217 -0.92530 D31 1.25064 0.00013 0.00000 -0.02594 -0.02594 1.22470 D32 -2.98092 0.00010 0.00000 -0.02733 -0.02733 -3.00825 D33 -2.95899 -0.00027 0.00000 -0.03522 -0.03522 -2.99421 D34 -0.81522 -0.00004 0.00000 -0.02899 -0.02899 -0.84421 D35 1.23641 -0.00007 0.00000 -0.03039 -0.03039 1.20603 D36 1.20048 -0.00028 0.00000 -0.03370 -0.03370 1.16678 D37 -2.93893 -0.00005 0.00000 -0.02748 -0.02747 -2.96640 D38 -0.88729 -0.00007 0.00000 -0.02887 -0.02887 -0.91617 D39 1.29117 -0.00018 0.00000 -0.00673 -0.00673 1.28444 D40 -0.78948 -0.00011 0.00000 -0.00628 -0.00628 -0.79576 D41 -2.89751 -0.00019 0.00000 -0.00720 -0.00720 -2.90471 D42 -2.94503 0.00009 0.00000 -0.00287 -0.00287 -2.94791 D43 1.25750 0.00016 0.00000 -0.00242 -0.00242 1.25508 D44 -0.85053 0.00008 0.00000 -0.00334 -0.00334 -0.85387 D45 -0.83441 -0.00001 0.00000 -0.00491 -0.00491 -0.83932 D46 -2.91507 0.00007 0.00000 -0.00446 -0.00446 -2.91953 D47 1.26009 -0.00002 0.00000 -0.00538 -0.00538 1.25471 D48 -3.02744 -0.00008 0.00000 -0.03447 -0.03447 -3.06191 D49 0.12011 -0.00009 0.00000 -0.03510 -0.03510 0.08502 D50 1.19943 -0.00026 0.00000 -0.03609 -0.03609 1.16334 D51 -1.93620 -0.00027 0.00000 -0.03672 -0.03672 -1.97292 D52 -0.91933 -0.00003 0.00000 -0.03401 -0.03401 -0.95335 D53 2.22822 -0.00004 0.00000 -0.03464 -0.03464 2.19358 D54 1.11132 0.00012 0.00000 0.00477 0.00477 1.11609 D55 -0.98818 0.00007 0.00000 0.00402 0.00402 -0.98416 D56 -3.08478 0.00019 0.00000 0.00601 0.00602 -3.07877 D57 -1.04835 -0.00014 0.00000 -0.00182 -0.00182 -1.05017 D58 3.13533 -0.00018 0.00000 -0.00257 -0.00257 3.13276 D59 1.03873 -0.00007 0.00000 -0.00057 -0.00057 1.03816 D60 -3.12084 0.00001 0.00000 0.00170 0.00170 -3.11914 D61 1.06284 -0.00003 0.00000 0.00096 0.00095 1.06380 D62 -1.03376 0.00009 0.00000 0.00295 0.00295 -1.03081 D63 1.86394 -0.00005 0.00000 0.00204 0.00204 1.86598 D64 -1.26991 -0.00013 0.00000 -0.00409 -0.00409 -1.27401 D65 -2.26488 0.00023 0.00000 0.00833 0.00833 -2.25655 D66 0.88445 0.00015 0.00000 0.00220 0.00220 0.88665 D67 -0.17151 -0.00003 0.00000 0.00321 0.00321 -0.16830 D68 2.97782 -0.00010 0.00000 -0.00291 -0.00292 2.97490 D69 0.01006 -0.00006 0.00000 -0.00278 -0.00278 0.00728 D70 -3.13897 -0.00002 0.00000 -0.00102 -0.00102 -3.13999 D71 -3.13724 -0.00005 0.00000 -0.00217 -0.00217 -3.13941 D72 -0.00309 -0.00001 0.00000 -0.00041 -0.00041 -0.00350 D73 3.13624 0.00002 0.00000 0.00115 0.00116 3.13740 D74 0.00470 -0.00004 0.00000 -0.00165 -0.00166 0.00304 D75 0.00028 0.00001 0.00000 0.00056 0.00056 0.00084 D76 -3.13127 -0.00005 0.00000 -0.00224 -0.00225 -3.13351 D77 3.13748 0.00005 0.00000 0.00206 0.00206 3.13955 D78 -0.00179 0.00003 0.00000 0.00127 0.00127 -0.00051 D79 0.00322 0.00001 0.00000 0.00033 0.00033 0.00355 D80 -3.13605 -0.00001 0.00000 -0.00046 -0.00046 -3.13651 D81 0.00218 -0.00002 0.00000 -0.00065 -0.00065 0.00154 D82 -3.14034 -0.00001 0.00000 -0.00056 -0.00056 -3.14090 D83 3.13348 0.00005 0.00000 0.00226 0.00225 3.13573 D84 -0.00904 0.00005 0.00000 0.00234 0.00234 -0.00670 D85 0.00682 -0.00005 0.00000 -0.00309 -0.00309 0.00373 D86 -3.12403 -0.00005 0.00000 -0.00305 -0.00305 -3.12708 D87 3.13692 0.00001 0.00000 0.00079 0.00079 3.13771 D88 0.00607 0.00001 0.00000 0.00083 0.00083 0.00690 D89 -2.95249 0.00003 0.00000 0.00207 0.00207 -2.95042 D90 0.19008 0.00003 0.00000 0.00207 0.00208 0.19215 D91 0.20101 -0.00003 0.00000 -0.00194 -0.00194 0.19907 D92 -2.93962 -0.00003 0.00000 -0.00193 -0.00193 -2.94155 D93 3.14007 0.00002 0.00000 0.00071 0.00071 3.14078 D94 -0.00053 -0.00001 0.00000 -0.00040 -0.00040 -0.00093 D95 -0.00386 0.00003 0.00000 0.00150 0.00150 -0.00236 D96 3.13873 0.00001 0.00000 0.00040 0.00040 3.13912 D97 3.14054 -0.00001 0.00000 -0.00056 -0.00056 3.13998 D98 -0.00206 0.00001 0.00000 0.00056 0.00056 -0.00150 D99 -0.00015 -0.00001 0.00000 -0.00064 -0.00064 -0.00079 D100 3.14044 0.00001 0.00000 0.00047 0.00047 3.14092 D101 -3.13107 -0.00002 0.00000 -0.00074 -0.00074 -3.13181 D102 0.02627 -0.00004 0.00000 -0.00201 -0.00201 0.02425 D103 0.00955 -0.00002 0.00000 -0.00074 -0.00074 0.00881 D104 -3.11629 -0.00004 0.00000 -0.00202 -0.00202 -3.11832 D105 3.13247 0.00002 0.00000 0.00096 0.00096 3.13344 D106 -0.00752 0.00003 0.00000 0.00163 0.00163 -0.00589 D107 -0.00817 0.00002 0.00000 0.00097 0.00097 -0.00720 D108 3.13502 0.00004 0.00000 0.00164 0.00164 3.13666 D109 -0.00444 -0.00000 0.00000 0.00001 0.00001 -0.00443 D110 -3.13875 -0.00001 0.00000 -0.00040 -0.00040 -3.13916 D111 3.12156 0.00003 0.00000 0.00130 0.00130 3.12286 D112 -0.01275 0.00002 0.00000 0.00088 0.00088 -0.01187 D113 0.00174 -0.00001 0.00000 -0.00048 -0.00048 0.00126 D114 -3.13878 0.00000 0.00000 0.00010 0.00010 -3.13868 D115 -3.14149 -0.00002 0.00000 -0.00115 -0.00115 3.14054 D116 0.00118 -0.00001 0.00000 -0.00057 -0.00057 0.00060 D117 -0.00212 0.00001 0.00000 0.00049 0.00049 -0.00163 D118 -3.14006 0.00000 0.00000 -0.00002 -0.00002 -3.14008 D119 3.13226 0.00002 0.00000 0.00088 0.00088 3.13315 D120 -0.00568 0.00001 0.00000 0.00037 0.00037 -0.00530 D121 0.00347 -0.00000 0.00000 -0.00026 -0.00026 0.00321 D122 3.14140 0.00001 0.00000 0.00025 0.00025 -3.14153 D123 -3.13919 -0.00002 0.00000 -0.00083 -0.00083 -3.14003 D124 -0.00126 -0.00001 0.00000 -0.00032 -0.00032 -0.00158 Item Value Threshold Converged? Maximum Force 0.002095 0.000002 NO RMS Force 0.000347 0.000001 NO Maximum Displacement 0.193646 0.000006 NO RMS Displacement 0.039848 0.000004 NO Predicted change in Energy=-8.592892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754941 -1.557622 2.627105 2 9 0 -3.554593 -0.961009 1.735502 3 9 0 -6.930357 -1.000079 -1.504286 4 8 0 -0.781291 0.298258 -1.217614 5 7 0 -2.191262 2.010155 0.781881 6 7 0 1.562369 -1.043565 0.251239 7 7 0 -1.963555 2.750313 -0.322849 8 7 0 -3.805839 3.483572 0.746677 9 7 0 8.672403 0.800344 -1.748558 10 6 0 -1.505191 -0.181492 -0.112307 11 6 0 -0.872271 -1.542431 0.302202 12 6 0 -1.385817 0.835058 1.049096 13 6 0 -2.974272 -0.400465 -0.487150 14 6 0 -0.788589 -2.497199 -0.891596 15 6 0 0.493915 -1.357390 0.911203 16 6 0 -3.932461 -0.783709 0.448377 17 6 0 -3.416297 -0.228520 -1.799758 18 6 0 2.663932 -0.936667 1.076334 19 6 0 -5.265840 -0.991491 0.143079 20 6 0 -4.745680 -0.427725 -2.159620 21 6 0 -3.299306 2.452230 1.398305 22 6 0 2.413851 -1.178562 2.399308 23 6 0 -5.647265 -0.805705 -1.177460 24 6 0 3.965349 -0.575140 0.483312 25 6 0 -2.956609 3.622747 -0.300166 26 6 0 5.154211 -0.670875 1.217664 27 6 0 4.014956 -0.125093 -0.842347 28 6 0 6.366833 -0.316167 0.648731 29 6 0 5.223749 0.230418 -1.421152 30 6 0 6.403609 0.137344 -0.675243 31 6 0 7.660376 0.504807 -1.270349 32 1 0 -1.528299 -1.967364 1.069758 33 1 0 -0.338947 1.136938 1.135602 34 1 0 -1.722383 0.411627 1.995358 35 1 0 -0.117417 -2.083363 -1.644564 36 1 0 -1.776266 -2.644672 -1.334488 37 1 0 -0.402108 -3.466040 -0.568318 38 1 0 -1.003501 1.239114 -1.330528 39 1 0 -2.687600 0.062127 -2.547403 40 1 0 -5.976681 -1.284702 0.905211 41 1 0 -5.087581 -0.294604 -3.178854 42 1 0 -3.682954 1.998138 2.301481 43 1 0 3.096916 -1.146396 3.235023 44 1 0 -3.063752 4.382898 -1.060413 45 1 0 5.137808 -1.037831 2.238431 46 1 0 3.092112 -0.057744 -1.406424 47 1 0 7.286516 -0.392987 1.217799 48 1 0 5.261739 0.581338 -2.446452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441056 0.000000 3 F 8.743171 4.679053 0.000000 4 O 4.537198 4.242388 6.291174 0.000000 5 N 4.981364 3.405272 6.061937 2.986065 0.000000 6 N 2.561432 5.328522 8.672378 3.074209 4.867908 7 N 5.886488 4.532342 6.334852 2.865471 1.349115 8 N 7.053393 4.560176 5.910379 4.811710 2.186105 9 N 9.348404 12.835127 15.708192 9.481895 11.219892 10 C 3.808714 2.867419 5.660399 1.405665 2.464463 11 C 2.837820 3.096328 6.344915 2.388777 3.819777 12 C 3.577411 2.898379 6.374120 2.406570 1.449482 13 C 4.994459 2.364564 4.128523 2.414738 2.834542 14 C 3.955572 4.112457 6.351225 2.814414 5.008418 15 C 1.747154 4.150543 7.815502 2.983150 4.308974 16 C 5.226618 1.353111 3.584283 3.725058 3.308878 17 C 6.225982 3.612995 3.609878 2.749481 3.630046 18 C 2.536675 6.253410 9.935491 4.319352 5.687123 19 C 6.537637 2.337757 2.341901 4.860671 4.344073 20 C 7.378769 4.107926 2.351566 4.138938 4.595730 21 C 5.833162 3.439342 5.790337 4.221733 1.342822 22 C 1.716846 6.009184 10.128382 5.046985 5.830185 23 C 7.485208 3.590090 1.338252 4.989795 4.869501 24 C 3.983445 7.633243 11.083660 5.117281 6.684067 25 C 7.012898 5.050976 6.213783 4.077492 2.087351 26 C 4.703873 8.729009 12.391697 6.488449 7.831590 27 C 4.971613 8.040033 11.000165 4.829496 6.761253 28 C 6.078529 10.001579 13.487716 7.413261 8.869639 29 C 6.289334 9.404427 12.216519 6.008872 7.937456 30 C 6.759132 10.304555 13.408046 7.207139 8.916414 31 C 8.193216 11.702960 14.669999 8.444358 10.175091 32 H 2.793994 2.358354 6.061647 3.305017 4.042654 33 H 3.268306 3.886083 7.415020 2.537061 2.078147 34 H 3.227100 2.304051 6.431440 3.349880 2.060987 35 H 4.391420 4.949617 6.899952 2.509011 5.190891 36 H 4.825236 3.927086 5.412778 3.108773 5.130170 37 H 3.897634 4.639065 7.040954 3.838660 5.917163 38 H 5.155260 4.555124 6.338123 0.973312 2.543138 39 H 6.422632 4.487957 4.496372 2.336260 3.889125 40 H 6.953714 2.580828 2.606949 5.831315 5.020029 41 H 8.333033 5.190862 2.587990 4.768866 5.421070 42 H 5.695996 3.015521 5.832563 4.867573 2.129431 43 H 2.454286 6.820960 11.091828 6.078938 6.629219 44 H 7.966804 6.051067 6.642597 4.681733 3.128129 45 H 4.430663 8.707277 12.635266 6.983202 8.070131 46 H 4.897077 7.407177 10.067147 3.894309 6.081030 47 H 6.782625 10.868317 14.487849 8.455683 9.787410 48 H 7.115290 9.879032 12.330278 6.173199 8.246870 6 7 8 9 10 6 N 0.000000 7 N 5.211067 0.000000 8 N 7.039750 2.252902 0.000000 9 N 7.612607 10.906816 13.005093 0.000000 10 C 3.207064 2.974879 4.411749 10.354938 0.000000 11 C 2.485746 4.473169 5.836445 10.039673 1.557100 12 C 3.585749 2.425740 3.600360 10.440109 1.548057 13 C 4.641110 3.312997 4.159276 11.776168 1.531880 14 C 2.991008 5.407439 6.896185 10.055772 2.546235 15 C 1.294462 4.943204 6.476871 8.866668 2.535100 16 C 5.504502 4.118336 4.279569 12.892570 2.562943 17 C 5.445916 3.628383 4.518374 12.132513 2.549908 18 C 1.380453 6.079899 7.842520 6.862868 4.400539 19 C 6.829264 5.012312 4.745748 14.179690 3.855360 20 C 6.781075 4.605852 4.962672 13.480433 3.840949 21 C 6.096903 2.198967 1.320932 12.488127 3.526654 22 C 2.314617 6.481349 7.946775 7.764686 4.760383 23 C 7.353678 5.190891 5.048867 14.420765 4.322149 24 C 2.459186 6.845468 8.771195 5.387909 5.516931 25 C 6.519177 1.322048 1.355154 12.053950 4.076044 26 C 3.738209 8.046135 9.887555 4.831215 6.808520 27 C 2.838081 6.654354 8.758555 4.834198 5.568497 28 C 4.875448 8.929873 10.859598 3.508453 7.909872 29 C 4.222041 7.695029 9.839510 3.510730 6.867415 30 C 5.068582 8.772755 10.837524 2.595959 7.935217 31 C 6.472896 9.927744 12.017300 1.157681 9.263891 32 H 3.328003 4.938145 5.916441 10.938804 2.141764 33 H 3.025176 2.714665 4.204437 9.467635 2.157697 34 H 3.993636 3.301772 3.916228 11.055297 2.200276 35 H 2.738052 5.340372 7.093184 9.251352 2.809065 36 H 4.027971 5.492208 6.782757 11.009736 2.763053 37 H 3.224784 6.414158 7.849313 10.096621 3.494710 38 H 3.781044 2.054469 4.147948 9.694864 1.937492 39 H 5.207416 3.563597 4.879315 11.411958 2.717928 40 H 7.571202 5.821912 5.241577 15.032817 4.716635 41 H 7.519861 5.214195 5.597078 13.877386 4.716993 42 H 6.400692 3.226330 2.153840 13.057273 3.914053 43 H 3.356840 7.311029 8.676202 7.727350 5.771918 44 H 7.250373 2.102324 2.150594 12.290060 4.915452 45 H 4.090566 8.446274 10.131990 5.636341 7.098501 46 H 2.461667 5.883799 8.047266 5.656237 4.777578 47 H 5.841520 9.890286 11.759677 3.484824 8.894269 48 H 4.858311 7.837028 10.041912 3.488216 7.198714 11 12 13 14 15 11 C 0.000000 12 C 2.544412 0.000000 13 C 2.519042 2.531750 0.000000 14 C 1.530928 3.902167 3.055664 0.000000 15 C 1.507179 2.891234 3.859977 2.488789 0.000000 16 C 3.156230 3.076795 1.392916 3.823024 4.487330 17 C 3.551995 3.656503 1.395669 3.588386 4.890135 18 C 3.670281 4.420432 5.875486 4.269416 2.216585 19 C 4.430836 4.383118 2.449037 4.835647 5.822257 20 C 4.722969 4.814474 2.436347 4.642109 6.143907 21 C 4.800964 2.529552 3.434888 6.003682 5.398055 22 C 3.915208 4.507241 6.161895 4.777497 2.435691 23 C 5.052993 5.080315 2.790276 5.152631 6.510067 24 C 4.936701 5.562710 7.009326 5.308918 3.584111 25 C 5.602355 3.472622 4.027594 6.519497 6.178616 26 C 6.157610 6.713286 8.309738 6.565159 4.720548 27 C 5.215729 5.802396 7.003664 5.357552 4.122041 28 C 7.350404 7.847879 9.410291 7.637381 5.970277 29 C 6.578329 7.081955 8.275139 6.623333 5.507481 30 C 7.530968 8.008453 9.395173 7.662594 6.298851 31 C 8.914604 9.344651 10.701806 8.974437 7.719139 32 H 1.095483 2.806118 2.640071 2.162130 2.118150 33 H 2.856223 1.092955 3.455701 4.185530 2.639258 34 H 2.721730 1.089946 2.896475 4.203302 3.035917 35 H 2.156922 4.169152 3.511891 1.090273 2.726300 36 H 2.170459 4.235852 2.681355 1.092431 3.442955 37 H 2.163130 4.699272 4.002545 1.092030 2.727315 38 H 3.228006 2.443775 2.698786 3.768141 3.742919 39 H 3.740357 3.902162 2.130919 3.591391 4.909075 40 H 5.146363 5.058668 3.425639 5.622719 6.471008 41 H 5.607465 5.731907 3.423821 5.344559 7.000799 42 H 4.942943 2.863226 3.745930 6.227451 5.535222 43 H 4.951033 5.366501 7.160329 5.826732 3.495750 44 H 6.462881 4.455632 4.818423 7.248489 7.035280 45 H 6.334402 6.890567 8.581426 6.859228 4.840391 46 H 4.565089 5.184451 6.145205 4.612574 3.716329 47 H 8.290076 8.760475 10.401475 8.607241 6.867569 48 H 7.049225 7.514867 8.522598 6.964298 6.145295 16 17 18 19 20 16 C 0.000000 17 C 2.372504 0.000000 18 C 6.627981 6.763325 0.000000 19 C 1.383575 2.788826 7.984689 0.000000 20 C 2.754941 1.391561 8.101405 2.427101 0.000000 21 C 3.431406 4.174651 6.866476 4.159575 4.800518 22 C 6.651144 7.247439 1.367960 8.006449 8.520943 23 C 2.363130 2.386968 8.612360 1.387020 1.385772 24 C 7.900641 7.734420 1.475148 9.246835 9.104331 25 C 4.574873 4.158407 7.367054 5.178823 4.802569 26 C 9.119876 9.096929 2.508407 10.480219 10.462935 27 C 8.078440 7.493387 2.482994 9.373094 8.864284 28 C 10.311848 10.085258 3.778802 11.663226 11.462427 29 C 9.399989 8.660506 3.761940 10.675737 10.018384 30 C 10.437683 9.890852 4.266932 11.752445 11.261853 31 C 11.790173 11.113538 5.705193 13.089070 12.472796 32 H 2.750845 3.849966 4.317080 3.972440 4.811539 33 H 4.132131 4.466642 3.649744 5.457984 5.720660 34 H 2.950665 4.205002 4.679985 4.237425 5.206600 35 H 4.541373 3.787762 4.056365 5.558248 4.942392 36 H 3.360204 2.957021 5.333357 4.134409 3.796461 37 H 4.548842 4.591658 4.301536 5.503215 5.534458 38 H 3.979338 2.862816 4.896638 5.031367 4.179671 39 H 3.352584 1.083720 6.539721 3.872483 2.150820 40 H 2.153724 3.871427 8.649313 1.082642 3.412179 41 H 3.838012 2.167824 8.865936 3.398921 1.083261 42 H 3.351854 4.674321 7.099086 4.012744 5.188027 43 H 7.570276 8.283324 2.211651 8.917387 9.545940 44 H 5.452058 4.683598 8.103692 5.931411 5.213370 45 H 9.248711 9.493928 2.735099 10.612659 10.835055 46 H 7.301503 6.522521 2.668320 8.551504 7.882587 47 H 11.252117 11.121282 4.656596 12.612489 12.497276 48 H 9.735333 8.739702 4.632814 10.954879 10.062252 21 22 23 24 25 21 C 0.000000 22 C 6.842867 0.000000 23 C 4.770914 8.826885 0.000000 24 C 7.923219 2.538170 9.757749 0.000000 25 C 2.091018 7.692956 5.255518 8.133240 0.000000 26 C 9.013787 3.027144 11.064659 1.400653 9.301849 27 C 8.072270 3.765855 9.691958 1.400849 7.933661 28 C 10.082665 4.408437 12.161957 2.421066 10.165728 29 C 9.248149 4.947390 10.922999 2.420636 8.926520 30 C 10.188468 5.206020 12.098146 2.791952 9.995119 31 C 11.446781 6.620131 13.372337 4.230229 11.107797 32 H 4.772549 4.234437 4.833769 5.697576 5.930102 33 H 3.250036 3.812662 6.107566 4.677997 3.884949 34 H 2.647115 4.449754 5.191664 5.967435 4.135703 35 H 6.321003 4.855809 5.694719 4.844746 6.513686 36 H 5.980486 5.800671 4.288484 6.368163 6.460926 37 H 6.876575 4.687109 5.912708 5.342088 7.539780 38 H 3.766816 5.606704 5.076344 5.592048 3.249305 39 H 4.653535 7.213464 3.374833 7.338465 4.219058 40 H 4.623434 8.523182 2.162283 9.976244 5.887005 41 H 5.629690 9.389822 2.140105 9.769632 5.307874 42 H 1.081254 6.875466 4.880890 8.271882 3.152063 43 H 7.565401 1.079829 9.800346 2.941500 8.478646 44 H 3.135005 8.538363 5.797400 8.739192 1.080409 45 H 9.169036 2.732330 11.315476 2.160830 9.679103 46 H 7.417325 4.024906 8.774315 2.145074 7.166369 47 H 10.963005 5.075033 13.160179 3.406289 11.106392 48 H 9.569425 5.889746 11.069806 3.406110 9.022081 26 27 28 29 30 26 C 0.000000 27 C 2.416490 0.000000 28 C 1.385625 2.791263 0.000000 29 C 2.789357 1.386573 2.426893 0.000000 30 C 2.407761 2.408830 1.399975 1.398968 0.000000 31 C 3.722002 3.724117 2.455630 2.456660 1.438278 32 H 6.808722 6.146363 8.076932 7.524961 8.389874 33 H 5.783572 4.945854 6.878666 6.188890 7.052689 34 H 7.004581 6.423216 8.232770 7.743005 8.557984 35 H 6.162591 4.642723 7.101245 5.825079 6.956644 36 H 7.644662 6.334724 8.698572 7.567950 8.665135 37 H 6.471117 5.545041 7.564488 6.785382 7.701532 38 H 6.932441 5.223436 7.788336 6.309066 7.517218 39 H 8.729662 6.918563 9.609429 7.992885 9.282280 40 H 11.152182 10.209381 12.384111 11.539376 12.561514 41 H 11.151917 9.399158 12.077023 10.473238 11.768692 42 H 9.294825 8.581934 10.444415 9.813878 10.679991 43 H 2.920329 4.302419 4.250947 5.300849 5.279431 44 H 9.912878 8.395096 10.674189 9.276631 10.382871 45 H 1.084846 3.403687 2.135053 3.874066 3.387150 46 H 3.393231 1.083678 3.874821 2.151076 3.396866 47 H 2.150337 3.875446 1.084231 3.407008 2.155084 48 H 3.873673 2.150968 3.406890 1.084356 2.153643 31 32 33 34 35 31 C 0.000000 32 H 9.798953 0.000000 33 H 8.377193 3.324994 0.000000 34 H 9.935275 2.560079 1.783018 0.000000 35 H 8.205652 3.061305 4.260133 4.695735 0.000000 36 H 9.948545 2.510105 4.740021 4.520148 1.778481 37 H 9.014662 2.489504 4.908640 4.832377 1.775149 38 H 8.695147 4.039590 2.556143 3.501863 3.452914 39 H 10.435872 4.306584 4.498434 4.657303 3.467576 40 H 13.924968 4.503466 6.140152 4.707973 6.439736 41 H 12.914793 5.789414 6.573687 6.212552 5.500567 42 H 11.985789 4.678129 3.644629 2.540584 6.703953 43 H 6.621935 5.172521 4.628859 5.214388 5.917788 44 H 11.405725 6.871759 4.773185 5.187292 7.129842 45 H 4.588531 6.831311 5.995056 7.015855 6.617263 46 H 4.604781 5.579097 4.434110 5.913696 3.802752 47 H 2.671458 8.955532 7.777861 9.078120 8.115955 48 H 2.672552 8.060039 6.671393 8.278673 6.056316 36 37 38 39 40 36 H 0.000000 37 H 1.774816 0.000000 38 H 3.959921 4.804281 0.000000 39 H 3.102975 4.646312 2.387943 0.000000 40 H 4.950683 6.164851 6.008386 4.955053 0.000000 41 H 4.459744 6.231097 4.737965 2.507170 4.295390 42 H 6.197694 6.989774 4.576798 5.315124 4.241202 43 H 6.846397 5.664744 6.583944 8.267865 9.368955 44 H 7.149788 8.302550 3.768418 4.584942 6.668622 45 H 7.946829 6.668186 7.459062 9.238567 11.196887 46 H 5.513482 4.952624 4.296702 5.892476 9.438861 47 H 9.680820 8.470467 8.825084 10.670842 13.296815 48 H 7.821580 7.210258 6.397748 7.966916 11.875093 41 42 43 44 45 41 H 0.000000 42 H 6.104401 0.000000 43 H 10.433090 7.531682 0.000000 44 H 5.519303 4.168071 9.326182 0.000000 45 H 11.595600 9.328822 2.273812 10.369776 0.000000 46 H 8.372873 7.992292 4.767412 7.598268 4.293065 47 H 13.132347 11.279234 4.710581 11.624430 2.464642 48 H 10.412114 10.225347 6.320655 9.256714 4.958346 46 47 48 46 H 0.000000 47 H 4.959028 0.000000 48 H 2.489450 4.298345 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2870018 0.0620103 0.0599718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6184267417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.004926 -0.004283 -0.005923 Rot= 1.000000 0.000565 0.000107 -0.000276 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2339 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1341 233. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87400656 A.U. after 11 cycles NFock= 11 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 0.000031662 -0.000060802 -0.000168963 2 9 -0.000075098 0.000559837 -0.000157553 3 9 -0.000410247 -0.000078934 -0.000102356 4 8 0.000378296 -0.000283576 0.000273918 5 7 -0.000044212 0.000686224 -0.000404580 6 7 0.000471012 0.000201222 -0.000253955 7 7 0.000409536 -0.000561219 -0.000360569 8 7 -0.000777539 0.000683951 0.000227502 9 7 0.000038214 0.000025075 -0.000011963 10 6 -0.000134910 -0.000454685 0.000147831 11 6 -0.000124050 0.000288197 -0.000067695 12 6 0.000218576 -0.000361712 -0.000410353 13 6 -0.000081527 0.000195878 -0.000154715 14 6 0.000110496 0.000214006 0.000123923 15 6 -0.000176703 0.000186835 0.000272976 16 6 0.000200728 -0.000084772 0.000521254 17 6 0.000182555 0.000312033 0.000369373 18 6 -0.000199977 -0.000280343 -0.000291149 19 6 -0.000283041 -0.000056071 -0.000187824 20 6 -0.000316890 0.000002133 -0.000062348 21 6 0.000285704 -0.000054587 -0.000842052 22 6 -0.000089797 0.000101675 0.000124708 23 6 0.000698063 0.000150134 0.000229475 24 6 -0.000172813 0.000098743 -0.000193758 25 6 -0.000018957 -0.000822374 0.001113282 26 6 -0.000112105 -0.000033633 0.000015313 27 6 -0.000121484 -0.000220508 0.000536752 28 6 0.000181730 0.000093657 -0.000190174 29 6 0.000223566 0.000098548 -0.000158614 30 6 -0.000124110 -0.000062863 0.000200997 31 6 0.000036976 -0.000014490 -0.000049956 32 1 0.000220695 -0.000021641 -0.000236017 33 1 0.000002933 -0.000010072 0.000068661 34 1 -0.000292245 -0.000250276 0.000153870 35 1 0.000042482 -0.000003190 -0.000194960 36 1 0.000074754 -0.000030058 0.000012787 37 1 0.000078946 0.000000207 -0.000029695 38 1 0.000043046 0.000026354 0.000226280 39 1 -0.000215675 -0.000234805 -0.000162689 40 1 0.000035688 -0.000018287 -0.000010452 41 1 0.000069019 -0.000002016 0.000030438 42 1 -0.000054395 0.000106606 -0.000020275 43 1 -0.000121114 0.000021621 0.000031974 44 1 -0.000016003 -0.000064332 0.000100776 45 1 0.000032509 0.000019420 -0.000043909 46 1 -0.000039609 0.000021641 -0.000067802 47 1 -0.000038916 -0.000003854 -0.000011909 48 1 -0.000025769 -0.000024895 0.000064199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113282 RMS 0.000265068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063364 RMS 0.000238919 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.84D-06 DEPred=-8.59D-05 R= 1.14D-01 Trust test= 1.14D-01 RLast= 1.32D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00239 0.00360 0.00589 0.00686 Eigenvalues --- 0.01048 0.01100 0.01232 0.01393 0.01576 Eigenvalues --- 0.01576 0.01620 0.01695 0.01731 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 0.02267 Eigenvalues --- 0.02271 0.02280 0.02287 0.02377 0.02401 Eigenvalues --- 0.02483 0.02539 0.02570 0.03918 0.04458 Eigenvalues --- 0.04768 0.04966 0.05431 0.05640 0.05734 Eigenvalues --- 0.05759 0.06321 0.07062 0.09190 0.12533 Eigenvalues --- 0.14469 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 0.16746 Eigenvalues --- 0.16808 0.17641 0.18074 0.21636 0.22017 Eigenvalues --- 0.22379 0.22540 0.23270 0.23631 0.23745 Eigenvalues --- 0.23889 0.24190 0.24561 0.24644 0.24792 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26401 0.27440 0.29213 0.29264 Eigenvalues --- 0.29425 0.30017 0.31821 0.32941 0.34091 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34888 Eigenvalues --- 0.35218 0.35366 0.35473 0.35483 0.35514 Eigenvalues --- 0.35550 0.35622 0.35697 0.35847 0.35994 Eigenvalues --- 0.36052 0.38302 0.39754 0.41863 0.42499 Eigenvalues --- 0.42920 0.43185 0.44721 0.45604 0.45786 Eigenvalues --- 0.46718 0.46792 0.47170 0.47369 0.47518 Eigenvalues --- 0.47697 0.48043 0.48209 0.49334 0.52157 Eigenvalues --- 0.52707 0.53827 0.55142 0.56573 0.58710 Eigenvalues --- 0.61219 0.65606 1.29376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.38666361D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34714 0.65286 Iteration 1 RMS(Cart)= 0.02975454 RMS(Int)= 0.00028103 Iteration 2 RMS(Cart)= 0.00047976 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30164 -0.00021 0.00107 -0.00213 -0.00106 3.30058 R2 3.24437 -0.00020 0.00096 -0.00192 -0.00096 3.24341 R3 2.55701 -0.00024 0.00092 -0.00176 -0.00084 2.55617 R4 2.52893 0.00043 -0.00159 0.00303 0.00144 2.53037 R5 2.65632 -0.00026 -0.00185 0.00276 0.00091 2.65723 R6 1.83929 -0.00001 -0.00001 -0.00000 -0.00001 1.83928 R7 2.54946 -0.00069 -0.00102 0.00104 0.00001 2.54947 R8 2.73912 0.00014 -0.00071 0.00138 0.00067 2.73979 R9 2.53757 0.00005 0.00147 -0.00240 -0.00092 2.53664 R10 2.44618 0.00027 -0.00136 0.00247 0.00111 2.44729 R11 2.60868 -0.00028 -0.00116 0.00162 0.00046 2.60914 R12 2.49831 0.00024 0.00049 -0.00061 -0.00012 2.49819 R13 2.49620 -0.00024 -0.00228 0.00357 0.00129 2.49749 R14 2.56087 -0.00020 -0.00113 0.00168 0.00055 2.56142 R15 2.18770 0.00004 -0.00032 0.00055 0.00023 2.18793 R16 2.94249 -0.00061 -0.00084 0.00020 -0.00064 2.94186 R17 2.92540 -0.00074 -0.00074 -0.00019 -0.00093 2.92447 R18 2.89483 0.00001 -0.00014 0.00024 0.00010 2.89493 R19 2.89303 -0.00003 -0.00036 0.00053 0.00017 2.89321 R20 2.84815 -0.00024 -0.00083 0.00097 0.00014 2.84829 R21 2.07016 -0.00029 0.00058 -0.00141 -0.00083 2.06933 R22 2.06539 0.00001 0.00020 -0.00032 -0.00012 2.06527 R23 2.05970 0.00032 0.00037 -0.00013 0.00024 2.05994 R24 2.63223 0.00007 -0.00029 0.00058 0.00029 2.63252 R25 2.63743 -0.00008 -0.00053 0.00079 0.00027 2.63770 R26 2.06032 0.00016 0.00006 0.00013 0.00020 2.06051 R27 2.06440 -0.00007 0.00010 -0.00028 -0.00018 2.06422 R28 2.06364 0.00002 0.00011 -0.00016 -0.00004 2.06360 R29 2.61458 0.00010 -0.00010 0.00029 0.00018 2.61476 R30 2.62967 0.00012 -0.00021 0.00048 0.00027 2.62994 R31 2.04793 -0.00010 0.00009 -0.00030 -0.00021 2.04773 R32 2.58507 0.00016 0.00004 0.00009 0.00013 2.58520 R33 2.78763 -0.00015 -0.00047 0.00055 0.00008 2.78771 R34 2.62109 -0.00019 -0.00009 -0.00006 -0.00016 2.62093 R35 2.04590 -0.00003 -0.00019 0.00028 0.00009 2.04598 R36 2.61873 -0.00012 -0.00013 0.00008 -0.00005 2.61868 R37 2.04707 -0.00005 -0.00014 0.00016 0.00002 2.04708 R38 2.04327 -0.00005 -0.00002 -0.00003 -0.00005 2.04322 R39 2.04058 -0.00005 -0.00031 0.00043 0.00013 2.04071 R40 2.64685 0.00003 -0.00090 0.00152 0.00062 2.64747 R41 2.64722 -0.00037 -0.00112 0.00141 0.00029 2.64751 R42 2.04168 -0.00011 -0.00031 0.00034 0.00004 2.04171 R43 2.61845 0.00015 0.00007 0.00006 0.00013 2.61858 R44 2.05006 -0.00005 0.00036 -0.00067 -0.00031 2.04975 R45 2.62024 0.00019 0.00025 -0.00020 0.00005 2.62029 R46 2.04785 0.00007 0.00047 -0.00067 -0.00020 2.04765 R47 2.64557 -0.00018 -0.00078 0.00110 0.00032 2.64589 R48 2.04890 -0.00004 0.00004 -0.00013 -0.00009 2.04881 R49 2.64367 -0.00006 -0.00049 0.00075 0.00026 2.64392 R50 2.04914 -0.00007 0.00001 -0.00012 -0.00011 2.04903 R51 2.71795 0.00009 0.00061 -0.00088 -0.00028 2.71768 A1 1.55954 -0.00006 -0.00119 0.00183 0.00064 1.56018 A2 1.87923 -0.00027 -0.00085 0.00050 -0.00035 1.87888 A3 2.09664 0.00002 -0.00055 0.00088 0.00033 2.09697 A4 1.91193 0.00015 -0.00069 0.00130 0.00062 1.91254 A5 2.26632 -0.00019 0.00096 -0.00207 -0.00112 2.26521 A6 1.95271 -0.00026 0.00036 -0.00112 -0.00077 1.95194 A7 1.79386 -0.00066 -0.00200 0.00184 -0.00016 1.79369 A8 1.79359 -0.00096 -0.00269 0.00228 -0.00040 1.79319 A9 1.87370 -0.00075 -0.00189 0.00090 -0.00100 1.87271 A10 1.90297 0.00027 -0.00106 0.00164 0.00058 1.90355 A11 1.92864 0.00053 0.00146 0.00047 0.00193 1.93056 A12 1.92077 0.00027 0.00070 -0.00114 -0.00045 1.92033 A13 1.90711 0.00076 0.00064 0.00210 0.00274 1.90986 A14 1.92986 -0.00106 0.00011 -0.00383 -0.00372 1.92613 A15 1.93876 0.00011 -0.00147 0.00250 0.00103 1.93980 A16 1.94841 -0.00027 -0.00184 0.00154 -0.00030 1.94812 A17 1.85681 0.00013 0.00093 -0.00019 0.00073 1.85755 A18 1.91995 0.00002 -0.00131 0.00157 0.00026 1.92022 A19 1.91472 0.00000 0.00282 -0.00373 -0.00091 1.91381 A20 1.88319 0.00001 0.00112 -0.00202 -0.00090 1.88230 A21 1.92965 -0.00051 -0.00005 -0.00137 -0.00142 1.92823 A22 1.89961 0.00020 0.00118 -0.00083 0.00035 1.89996 A23 1.87906 0.00014 0.00040 -0.00111 -0.00072 1.87835 A24 1.89085 0.00020 -0.00181 0.00408 0.00227 1.89311 A25 1.95241 -0.00003 -0.00025 -0.00054 -0.00079 1.95162 A26 1.91172 -0.00001 0.00061 -0.00029 0.00032 1.91204 A27 2.13493 -0.00080 0.00080 -0.00304 -0.00225 2.13268 A28 2.11326 0.00079 -0.00063 0.00272 0.00208 2.11534 A29 2.03498 0.00001 -0.00017 0.00035 0.00018 2.03516 A30 1.91290 0.00014 -0.00246 0.00455 0.00209 1.91499 A31 1.92934 0.00003 0.00010 -0.00006 0.00004 1.92938 A32 1.91963 -0.00001 0.00062 -0.00106 -0.00044 1.91919 A33 1.90479 -0.00008 0.00082 -0.00163 -0.00080 1.90399 A34 1.90005 -0.00007 0.00027 -0.00071 -0.00045 1.89960 A35 1.89676 -0.00001 0.00067 -0.00116 -0.00048 1.89628 A36 1.98798 0.00019 0.00062 -0.00060 0.00002 1.98800 A37 2.11553 -0.00029 0.00046 -0.00139 -0.00093 2.11460 A38 2.17967 0.00010 -0.00110 0.00200 0.00091 2.18058 A39 2.07468 -0.00013 0.00025 -0.00072 -0.00048 2.07420 A40 2.04806 0.00013 -0.00021 0.00059 0.00038 2.04843 A41 2.16044 0.00001 -0.00005 0.00011 0.00006 2.16050 A42 2.12720 -0.00007 -0.00003 -0.00010 -0.00013 2.12707 A43 2.05886 0.00031 -0.00161 0.00365 0.00204 2.06089 A44 2.09711 -0.00024 0.00163 -0.00355 -0.00193 2.09518 A45 2.00256 0.00012 -0.00023 0.00061 0.00039 2.00294 A46 2.07452 -0.00017 -0.00183 0.00267 0.00084 2.07536 A47 2.20608 0.00005 0.00204 -0.00327 -0.00123 2.20485 A48 2.04315 -0.00007 0.00062 -0.00121 -0.00059 2.04257 A49 2.11542 0.00002 0.00023 -0.00035 -0.00013 2.11530 A50 2.12461 0.00006 -0.00085 0.00156 0.00071 2.12532 A51 2.06837 0.00001 0.00072 -0.00118 -0.00046 2.06791 A52 2.12615 -0.00006 0.00058 -0.00116 -0.00057 2.12558 A53 2.08866 0.00005 -0.00130 0.00234 0.00104 2.08970 A54 1.92517 0.00053 0.00214 -0.00235 -0.00021 1.92497 A55 2.13882 -0.00015 -0.00059 0.00075 0.00017 2.13899 A56 2.21918 -0.00038 -0.00155 0.00158 0.00003 2.21921 A57 1.92198 0.00001 0.00043 -0.00072 -0.00029 1.92169 A58 2.11193 -0.00011 0.00048 -0.00115 -0.00066 2.11127 A59 2.24923 0.00010 -0.00091 0.00188 0.00096 2.25019 A60 2.06772 -0.00007 0.00042 -0.00082 -0.00040 2.06731 A61 2.08324 -0.00005 0.00068 -0.00122 -0.00054 2.08270 A62 2.13223 0.00011 -0.00110 0.00204 0.00094 2.13317 A63 2.11918 0.00018 0.00188 -0.00272 -0.00084 2.11834 A64 2.08335 -0.00013 -0.00174 0.00262 0.00088 2.08423 A65 2.08065 -0.00005 -0.00014 0.00010 -0.00004 2.08062 A66 2.00006 0.00095 0.00319 -0.00307 0.00013 2.00018 A67 2.12553 -0.00044 -0.00123 0.00104 -0.00019 2.12534 A68 2.15758 -0.00051 -0.00196 0.00203 0.00006 2.15765 A69 2.10603 0.00003 0.00019 -0.00024 -0.00005 2.10598 A70 2.09857 0.00002 -0.00077 0.00135 0.00058 2.09915 A71 2.07849 -0.00005 0.00057 -0.00109 -0.00052 2.07797 A72 2.10397 0.00007 -0.00066 0.00124 0.00058 2.10455 A73 2.07418 0.00001 -0.00187 0.00316 0.00129 2.07547 A74 2.10503 -0.00008 0.00253 -0.00441 -0.00188 2.10315 A75 2.08774 -0.00001 0.00084 -0.00141 -0.00057 2.08717 A76 2.10445 -0.00001 0.00103 -0.00174 -0.00071 2.10374 A77 2.09098 0.00002 -0.00187 0.00314 0.00128 2.09225 A78 2.08934 -0.00001 0.00160 -0.00267 -0.00108 2.08826 A79 2.10391 -0.00002 0.00030 -0.00057 -0.00027 2.10365 A80 2.08993 0.00003 -0.00190 0.00324 0.00134 2.09128 A81 2.09860 -0.00003 -0.00183 0.00299 0.00116 2.09976 A82 2.09095 0.00004 0.00060 -0.00093 -0.00032 2.09063 A83 2.09363 -0.00001 0.00122 -0.00206 -0.00083 2.09279 A84 3.14078 -0.00001 -0.00029 0.00031 0.00002 3.14080 A85 3.14162 -0.00002 -0.00032 -0.00019 -0.00051 3.14111 D1 0.00529 0.00005 0.00101 0.00014 0.00114 0.00643 D2 -3.13486 0.00004 0.00460 -0.00640 -0.00180 -3.13666 D3 -0.00484 -0.00008 -0.00164 0.00016 -0.00149 -0.00633 D4 3.12696 -0.00004 -0.00163 0.00128 -0.00035 3.12661 D5 -2.87794 0.00034 0.01081 -0.01276 -0.00194 -2.87988 D6 -0.79756 0.00039 0.00999 -0.01271 -0.00272 -0.80028 D7 1.32694 -0.00042 0.01036 -0.01610 -0.00575 1.32119 D8 3.02957 0.00001 0.00016 0.00010 0.00026 3.02983 D9 0.01286 0.00012 0.00216 -0.00056 0.00161 0.01446 D10 -1.02938 -0.00003 0.00345 -0.00372 -0.00027 -1.02965 D11 1.04552 0.00004 0.00193 -0.00006 0.00187 1.04739 D12 3.11629 0.00023 0.00353 -0.00149 0.00204 3.11833 D13 1.95872 -0.00013 0.00081 -0.00257 -0.00175 1.95697 D14 -2.24957 -0.00006 -0.00071 0.00110 0.00039 -2.24918 D15 -0.17880 0.00013 0.00089 -0.00034 0.00056 -0.17824 D16 -0.01853 -0.00015 -0.00245 0.00068 -0.00177 -0.02030 D17 3.12689 -0.00004 -0.00273 0.00335 0.00062 3.12751 D18 -3.01934 -0.00005 -0.00003 -0.00039 -0.00041 -3.01975 D19 0.12609 0.00006 -0.00031 0.00229 0.00198 0.12807 D20 -0.00411 -0.00001 -0.00006 -0.00039 -0.00045 -0.00456 D21 3.13598 0.00001 -0.00380 0.00642 0.00262 3.13860 D22 0.00022 -0.00006 -0.00129 0.00053 -0.00076 -0.00054 D23 -3.13437 0.00000 0.00101 -0.00124 -0.00023 -3.13460 D24 -0.00341 -0.00007 -0.00131 0.00035 -0.00096 -0.00437 D25 3.13213 -0.00004 -0.00115 0.00100 -0.00016 3.13197 D26 0.01520 0.00008 0.00150 -0.00042 0.00108 0.01628 D27 -3.13045 -0.00003 0.00180 -0.00325 -0.00145 -3.13189 D28 -0.00725 -0.00001 -0.00008 0.00004 -0.00004 -0.00730 D29 3.14052 -0.00004 -0.00024 -0.00062 -0.00086 3.13966 D30 -0.92530 -0.00001 0.02100 -0.01068 0.01032 -0.91498 D31 1.22470 -0.00010 0.01693 -0.00574 0.01120 1.23590 D32 -3.00825 -0.00015 0.01784 -0.00745 0.01040 -2.99785 D33 -2.99421 -0.00004 0.02299 -0.01254 0.01045 -2.98376 D34 -0.84421 -0.00014 0.01893 -0.00760 0.01133 -0.83288 D35 1.20603 -0.00019 0.01984 -0.00931 0.01053 1.21656 D36 1.16678 0.00061 0.02200 -0.00842 0.01359 1.18037 D37 -2.96640 0.00052 0.01794 -0.00347 0.01446 -2.95194 D38 -0.91617 0.00047 0.01885 -0.00518 0.01367 -0.90250 D39 1.28444 0.00035 0.00439 -0.00195 0.00245 1.28689 D40 -0.79576 0.00027 0.00410 -0.00264 0.00146 -0.79430 D41 -2.90471 0.00017 0.00470 -0.00465 0.00005 -2.90466 D42 -2.94791 -0.00024 0.00187 -0.00055 0.00132 -2.94658 D43 1.25508 -0.00032 0.00158 -0.00124 0.00034 1.25541 D44 -0.85387 -0.00043 0.00218 -0.00325 -0.00107 -0.85494 D45 -0.83932 0.00019 0.00321 -0.00116 0.00205 -0.83728 D46 -2.91953 0.00012 0.00291 -0.00185 0.00106 -2.91846 D47 1.25471 0.00001 0.00351 -0.00386 -0.00035 1.25436 D48 -3.06191 0.00041 0.02250 0.02141 0.04392 -3.01799 D49 0.08502 0.00023 0.02291 0.01400 0.03691 0.12193 D50 1.16334 0.00055 0.02356 0.01876 0.04232 1.20566 D51 -1.97292 0.00037 0.02397 0.01134 0.03531 -1.93761 D52 -0.95335 0.00040 0.02220 0.02126 0.04346 -0.90989 D53 2.19358 0.00022 0.02262 0.01384 0.03645 2.23003 D54 1.11609 -0.00019 -0.00311 -0.00089 -0.00401 1.11208 D55 -0.98416 -0.00019 -0.00262 -0.00176 -0.00438 -0.98854 D56 -3.07877 -0.00019 -0.00393 0.00040 -0.00353 -3.08229 D57 -1.05017 0.00007 0.00119 -0.00573 -0.00454 -1.05471 D58 3.13276 0.00006 0.00168 -0.00660 -0.00492 3.12785 D59 1.03816 0.00006 0.00037 -0.00444 -0.00406 1.03410 D60 -3.11914 0.00004 -0.00111 -0.00194 -0.00305 -3.12218 D61 1.06380 0.00003 -0.00062 -0.00280 -0.00342 1.06038 D62 -1.03081 0.00003 -0.00193 -0.00064 -0.00257 -1.03337 D63 1.86598 -0.00001 -0.00133 0.00066 -0.00067 1.86531 D64 -1.27401 -0.00002 0.00267 -0.00662 -0.00395 -1.27796 D65 -2.25655 -0.00004 -0.00544 0.00608 0.00064 -2.25591 D66 0.88665 -0.00006 -0.00144 -0.00120 -0.00264 0.88401 D67 -0.16830 -0.00002 -0.00210 0.00125 -0.00085 -0.16915 D68 2.97490 -0.00004 0.00190 -0.00603 -0.00413 2.97077 D69 0.00728 0.00022 0.00181 0.00087 0.00269 0.00997 D70 -3.13999 -0.00006 0.00066 -0.00381 -0.00314 3.14006 D71 -3.13941 0.00040 0.00142 0.00798 0.00940 -3.13002 D72 -0.00350 0.00011 0.00027 0.00330 0.00357 0.00007 D73 3.13740 0.00005 -0.00075 0.00369 0.00294 3.14033 D74 0.00304 0.00020 0.00108 0.00433 0.00543 0.00847 D75 0.00084 -0.00012 -0.00037 -0.00332 -0.00369 -0.00284 D76 -3.13351 0.00003 0.00147 -0.00267 -0.00120 -3.13471 D77 3.13955 -0.00032 -0.00135 -0.00554 -0.00689 3.13266 D78 -0.00051 -0.00025 -0.00083 -0.00466 -0.00550 -0.00601 D79 0.00355 -0.00004 -0.00021 -0.00092 -0.00114 0.00241 D80 -3.13651 0.00003 0.00030 -0.00005 0.00025 -3.13626 D81 0.00154 0.00005 0.00042 0.00103 0.00145 0.00298 D82 -3.14090 0.00007 0.00036 0.00152 0.00189 -3.13901 D83 3.13573 -0.00010 -0.00147 0.00039 -0.00107 3.13466 D84 -0.00670 -0.00007 -0.00153 0.00089 -0.00064 -0.00733 D85 0.00373 0.00010 0.00202 -0.00042 0.00160 0.00533 D86 -3.12708 0.00006 0.00199 -0.00164 0.00035 -3.12672 D87 3.13771 0.00003 -0.00052 0.00154 0.00103 3.13874 D88 0.00690 -0.00001 -0.00054 0.00032 -0.00022 0.00668 D89 -2.95042 -0.00004 -0.00135 0.00094 -0.00041 -2.95083 D90 0.19215 -0.00005 -0.00135 0.00058 -0.00077 0.19138 D91 0.19907 0.00004 0.00126 -0.00108 0.00018 0.19925 D92 -2.94155 0.00002 0.00126 -0.00144 -0.00018 -2.94172 D93 3.14078 -0.00000 -0.00046 0.00076 0.00030 3.14107 D94 -0.00093 -0.00004 0.00026 -0.00161 -0.00135 -0.00228 D95 -0.00236 -0.00007 -0.00098 -0.00012 -0.00110 -0.00346 D96 3.13912 -0.00011 -0.00026 -0.00249 -0.00275 3.13637 D97 3.13998 -0.00001 0.00036 -0.00083 -0.00047 3.13951 D98 -0.00150 0.00003 -0.00036 0.00155 0.00119 -0.00031 D99 -0.00079 -0.00003 0.00042 -0.00132 -0.00090 -0.00169 D100 3.14092 0.00001 -0.00031 0.00107 0.00076 -3.14151 D101 -3.13181 -0.00001 0.00048 -0.00111 -0.00063 -3.13244 D102 0.02425 -0.00001 0.00132 -0.00244 -0.00113 0.02313 D103 0.00881 0.00000 0.00048 -0.00076 -0.00027 0.00854 D104 -3.11832 0.00000 0.00132 -0.00208 -0.00076 -3.11908 D105 3.13344 0.00001 -0.00063 0.00133 0.00070 3.13414 D106 -0.00589 0.00001 -0.00107 0.00202 0.00096 -0.00493 D107 -0.00720 -0.00000 -0.00064 0.00099 0.00035 -0.00685 D108 3.13666 -0.00000 -0.00107 0.00168 0.00060 3.13727 D109 -0.00443 -0.00000 -0.00001 -0.00003 -0.00004 -0.00447 D110 -3.13916 0.00000 0.00026 -0.00034 -0.00008 -3.13924 D111 3.12286 -0.00000 -0.00085 0.00130 0.00045 3.12331 D112 -0.01187 0.00000 -0.00057 0.00099 0.00042 -0.01145 D113 0.00126 0.00000 0.00031 -0.00043 -0.00011 0.00114 D114 -3.13868 -0.00000 -0.00007 0.00001 -0.00005 -3.13873 D115 3.14054 0.00001 0.00075 -0.00112 -0.00037 3.14017 D116 0.00060 -0.00000 0.00037 -0.00068 -0.00031 0.00030 D117 -0.00163 0.00000 -0.00032 0.00060 0.00028 -0.00135 D118 -3.14008 0.00001 0.00001 0.00026 0.00027 -3.13981 D119 3.13315 -0.00000 -0.00058 0.00089 0.00031 3.13346 D120 -0.00530 0.00001 -0.00024 0.00055 0.00030 -0.00500 D121 0.00321 -0.00000 0.00017 -0.00037 -0.00020 0.00301 D122 -3.14153 -0.00001 -0.00017 -0.00003 -0.00019 3.14146 D123 -3.14003 0.00000 0.00054 -0.00081 -0.00026 -3.14029 D124 -0.00158 -0.00000 0.00021 -0.00047 -0.00026 -0.00184 Item Value Threshold Converged? Maximum Force 0.001063 0.000002 NO RMS Force 0.000239 0.000001 NO Maximum Displacement 0.181890 0.000006 NO RMS Displacement 0.029799 0.000004 NO Predicted change in Energy=-7.011637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750316 -1.572751 2.607053 2 9 0 -3.553179 -0.864757 1.756087 3 9 0 -6.950283 -0.978872 -1.459880 4 8 0 -0.788878 0.295184 -1.237738 5 7 0 -2.189030 1.999578 0.776017 6 7 0 1.565939 -1.043056 0.237454 7 7 0 -1.971491 2.742957 -0.328609 8 7 0 -3.808157 3.468281 0.756478 9 7 0 8.687145 0.814244 -1.713835 10 6 0 -1.505656 -0.187227 -0.128344 11 6 0 -0.868751 -1.548389 0.277983 12 6 0 -1.378630 0.825578 1.034859 13 6 0 -2.978804 -0.401692 -0.489812 14 6 0 -0.778529 -2.495755 -0.921342 15 6 0 0.495043 -1.362047 0.892111 16 6 0 -3.936237 -0.736312 0.465168 17 6 0 -3.427674 -0.267320 -1.804630 18 6 0 2.664089 -0.940088 1.067993 19 6 0 -5.274570 -0.935768 0.175978 20 6 0 -4.762243 -0.460362 -2.148872 21 6 0 -3.294016 2.435486 1.401195 22 6 0 2.408949 -1.189232 2.388725 23 6 0 -5.661621 -0.791623 -1.148035 24 6 0 3.968273 -0.574077 0.483757 25 6 0 -2.966431 3.612832 -0.296058 26 6 0 5.153073 -0.673384 1.224796 27 6 0 4.025613 -0.116704 -0.839245 28 6 0 6.368966 -0.315357 0.664827 29 6 0 5.237391 0.242232 -1.409694 30 6 0 6.412597 0.145010 -0.656748 31 6 0 7.672477 0.515645 -1.242885 32 1 0 -1.524062 -1.981488 1.040945 33 1 0 -0.332072 1.129693 1.116360 34 1 0 -1.709250 0.398601 1.981773 35 1 0 -0.110650 -2.074704 -1.673391 36 1 0 -1.765158 -2.647912 -1.364752 37 1 0 -0.385675 -3.463679 -0.603113 38 1 0 -1.013676 1.235726 -1.348074 39 1 0 -2.701644 -0.013862 -2.568078 40 1 0 -5.984370 -1.190146 0.952952 41 1 0 -5.108669 -0.358021 -3.170140 42 1 0 -3.669205 1.978084 2.306216 43 1 0 3.087913 -1.161153 3.228007 44 1 0 -3.081058 4.374663 -1.053553 45 1 0 5.131297 -1.045132 2.243554 46 1 0 3.106867 -0.045616 -1.409312 47 1 0 7.284868 -0.395101 1.239475 48 1 0 5.280452 0.598613 -2.432846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443587 0.000000 3 F 8.728796 4.679293 0.000000 4 O 4.543206 4.236722 6.295672 0.000000 5 N 4.975337 3.320521 6.044827 2.986736 0.000000 6 N 2.561410 5.342603 8.683957 3.084192 4.862865 7 N 5.886568 4.456826 6.318241 2.866476 1.349123 8 N 7.043885 4.454150 5.878978 4.812639 2.186103 9 N 9.346715 12.832963 15.741949 9.502163 11.220319 10 C 3.806769 2.863997 5.660712 1.406146 2.463124 11 C 2.836642 3.139793 6.350556 2.388001 3.818277 12 C 3.571580 2.847116 6.365775 2.407036 1.449836 13 C 4.986812 2.363980 4.128779 2.416776 2.827042 14 C 3.954602 4.186582 6.378206 2.808835 5.007850 15 C 1.746593 4.169154 7.817389 2.988499 4.303283 16 C 5.220257 1.352665 3.584567 3.724210 3.261051 17 C 6.214716 3.612671 3.610254 2.756995 3.651411 18 C 2.536039 6.255682 9.941217 4.331890 5.681518 19 C 6.528027 2.337729 2.342200 4.861612 4.300798 20 C 7.365090 4.107807 2.351825 4.145920 4.607354 21 C 5.820368 3.329372 5.762975 4.221443 1.342333 22 C 1.716338 6.004372 10.121820 5.057748 5.823293 23 C 7.471532 3.589541 1.339015 4.993278 4.853006 24 C 3.982585 7.633843 11.097588 5.133190 6.679932 25 C 7.009461 4.960281 6.189452 4.078639 2.087172 26 C 4.701464 8.724546 12.401292 6.504534 7.826404 27 C 4.972385 8.045708 11.027185 4.848481 6.760880 28 C 6.076389 9.997082 13.503964 7.431503 8.866260 29 C 6.289854 9.408598 12.248797 6.028954 7.938345 30 C 6.757553 10.303305 13.434088 7.226434 8.915168 31 C 8.191443 11.701055 14.700537 8.464227 10.174838 32 H 2.791515 2.424011 6.058320 3.303956 4.044904 33 H 3.270617 3.842215 7.408359 2.539066 2.078660 34 H 3.213513 2.246572 6.419568 3.350079 2.060865 35 H 4.394932 5.007624 6.930153 2.503229 5.188356 36 H 4.822739 4.014510 5.447960 3.103396 5.134366 37 H 3.895029 4.727928 7.071238 3.833324 5.916186 38 H 5.161612 4.527353 6.337212 0.973307 2.544934 39 H 6.413123 4.488601 4.495585 2.350316 3.936964 40 H 6.945390 2.581007 2.607563 5.830821 4.960872 41 H 8.317406 5.190766 2.588820 4.777180 5.445615 42 H 5.677244 2.897904 5.804528 4.867037 2.129059 43 H 2.453438 6.808708 11.080384 6.090427 6.621828 44 H 7.965626 5.963934 6.617881 4.682965 3.127950 45 H 4.427585 8.700017 12.636630 6.997450 8.062947 46 H 4.900680 7.419364 10.100485 3.914385 6.083174 47 H 6.779196 10.860513 14.500581 8.473397 9.782843 48 H 7.116006 9.885426 12.370368 6.193312 8.249404 6 7 8 9 10 6 N 0.000000 7 N 5.212267 0.000000 8 N 7.035799 2.253187 0.000000 9 N 7.613716 10.919950 13.010724 0.000000 10 C 3.209509 2.973732 4.409893 10.363876 0.000000 11 C 2.486909 4.472095 5.834042 10.043133 1.556764 12 C 3.577448 2.426288 3.600553 10.434332 1.547563 13 C 4.647037 3.305977 4.149429 11.792842 1.531934 14 C 2.991600 5.405423 6.896627 10.058982 2.546933 15 C 1.295049 4.942166 6.470549 8.867793 2.534626 16 C 5.515422 4.073773 4.216619 12.903568 2.561538 17 C 5.450508 3.655253 4.545191 12.163341 2.551569 18 C 1.380699 6.083084 7.837138 6.862468 4.402817 19 C 6.841627 4.969704 4.677927 14.197304 3.854561 20 C 6.788223 4.622003 4.978512 13.516654 3.842199 21 C 6.088819 2.199052 1.321615 12.485194 3.523683 22 C 2.315168 6.483383 7.937825 7.762775 4.760649 23 C 7.363451 5.175111 5.020885 14.449430 4.321702 24 C 2.460044 6.851528 8.768575 5.387449 5.521614 25 C 6.519533 1.321987 1.355445 12.068473 4.074609 26 C 3.738854 8.052568 9.883135 4.830969 6.812195 27 C 2.840317 6.663607 8.761644 4.833370 5.577211 28 C 4.876603 8.938871 10.858092 3.508274 7.915504 29 C 4.224289 7.706513 9.844879 3.510058 6.877134 30 C 5.069634 8.783504 10.839980 2.595935 7.942816 31 C 6.473852 9.939966 12.021667 1.157803 9.272236 32 H 3.327816 4.939256 5.915910 10.939547 2.141716 33 H 3.015918 2.716293 4.204959 9.458107 2.158904 34 H 3.980940 3.301914 3.915316 11.041527 2.199372 35 H 2.743461 5.336762 7.092286 9.260069 2.809944 36 H 4.029743 5.493417 6.788320 11.016308 2.766047 37 H 3.220988 6.411903 7.849455 10.092096 3.494983 38 H 3.789612 2.056323 4.150009 9.716860 1.937674 39 H 5.209847 3.626072 4.939875 11.450765 2.722635 40 H 7.585561 5.763237 5.145430 15.046020 4.715287 41 H 7.525381 5.247119 5.634737 13.921908 4.718410 42 H 6.388568 3.226386 2.154457 13.045871 3.911086 43 H 3.357643 7.313628 8.665789 7.724985 5.771872 44 H 7.253479 2.102177 2.150911 12.312723 4.914137 45 H 4.090993 8.450753 10.124038 5.635802 7.100074 46 H 2.466006 5.893537 8.053303 5.654343 4.789186 47 H 5.842093 9.898812 11.756455 3.485820 8.898734 48 H 4.860369 7.849631 10.050354 3.488414 7.209684 11 12 13 14 15 11 C 0.000000 12 C 2.543336 0.000000 13 C 2.521259 2.528117 0.000000 14 C 1.531020 3.901038 3.067985 0.000000 15 C 1.507252 2.883874 3.860001 2.489154 0.000000 16 C 3.178676 3.050476 1.393067 3.871585 4.495560 17 C 3.539280 3.668202 1.395810 3.572687 4.884521 18 C 3.670845 4.411603 5.878679 4.269563 2.216697 19 C 4.449377 4.361006 2.449297 4.883857 5.829493 20 C 4.715157 4.820646 2.436509 4.638926 6.140006 21 C 4.797372 2.528777 3.424156 6.003249 5.388635 22 C 3.915040 4.498684 6.159065 4.777401 2.435724 23 C 5.057452 5.071921 2.789768 5.176876 6.510920 24 C 4.938464 5.554468 7.017082 5.310299 3.584826 25 C 5.600713 3.472930 4.019216 6.518646 6.176000 26 C 6.158283 6.704185 8.315114 6.565884 4.720400 27 C 5.220413 5.797068 7.018916 5.361567 4.124730 28 C 7.352180 7.839891 9.419207 7.639158 5.970778 29 C 6.583277 7.077278 8.292568 6.627695 5.510162 30 C 7.533880 8.001745 9.408782 7.665242 6.299813 31 C 8.917726 9.338453 10.717202 8.977272 7.720071 32 H 1.095043 2.810837 2.637280 2.161218 2.117225 33 H 2.857100 1.092891 3.454001 4.182753 2.634990 34 H 2.720314 1.090076 2.891535 4.203762 3.024260 35 H 2.158607 4.165817 3.525073 1.090378 2.730668 36 H 2.170501 4.239418 2.698881 1.092338 3.443165 37 H 2.162875 4.697514 4.014090 1.092007 2.725475 38 H 3.227438 2.445360 2.698051 3.763156 3.747410 39 H 3.716763 3.928891 2.132233 3.545406 4.899930 40 H 5.172377 5.028190 3.425880 5.684926 6.481978 41 H 5.593160 5.744225 3.423797 5.327018 6.993679 42 H 4.938855 2.862055 3.736009 6.228032 5.522421 43 H 4.950534 5.357892 7.155699 5.826460 3.495676 44 H 6.461411 4.455978 4.810596 7.247190 7.034483 45 H 6.333823 6.880381 8.582485 6.859075 4.839596 46 H 4.572836 5.181953 6.165036 4.619264 3.721716 47 H 8.290720 8.751464 10.408336 8.608150 6.867123 48 H 7.054850 7.511316 8.543495 6.969290 6.148144 16 17 18 19 20 16 C 0.000000 17 C 2.372883 0.000000 18 C 6.630929 6.768615 0.000000 19 C 1.383673 2.789383 7.988618 0.000000 20 C 2.755293 1.391705 8.107328 2.427635 0.000000 21 C 3.368812 4.195275 6.855986 4.097451 4.810883 22 C 6.645795 7.245710 1.368028 7.999810 8.517454 23 C 2.362718 2.386740 8.616859 1.386937 1.385744 24 C 7.906196 7.747957 1.475192 9.255036 9.119517 25 C 4.520514 4.188570 7.368343 5.122508 4.821698 26 C 9.121214 9.108870 2.508139 10.483540 10.475710 27 C 8.091752 7.517056 2.483800 9.391216 8.891549 28 C 10.315729 10.103201 3.778749 11.670296 11.482236 29 C 9.414250 8.689014 3.762805 10.695951 10.051503 30 C 10.446712 9.915573 4.266554 11.766537 11.290260 31 C 11.800300 11.141900 5.704671 13.105182 12.505825 32 H 2.774990 3.828760 4.315768 3.988485 4.793180 33 H 4.110478 4.479574 3.641883 5.438634 5.728563 34 H 2.923626 4.211090 4.664029 4.213425 5.207765 35 H 4.582559 3.779750 4.062231 5.602090 4.946666 36 H 3.422923 2.936779 5.334148 4.197768 3.792458 37 H 4.602852 4.573195 4.296762 5.558652 5.528439 38 H 3.964612 2.880100 4.908920 5.019297 4.191629 39 H 3.353615 1.083611 6.547518 3.872945 2.149690 40 H 2.153775 3.872023 8.652838 1.082688 3.412842 41 H 3.838381 2.167623 8.872223 3.399679 1.083270 42 H 3.290700 4.690334 7.082340 3.950398 5.195052 43 H 7.559924 8.281259 2.212274 8.904876 9.540802 44 H 5.399992 4.715111 8.108899 5.875706 5.234843 45 H 9.245442 9.499935 2.734976 10.609850 10.840549 46 H 7.320933 6.550241 2.670801 8.576363 7.914661 47 H 11.252963 11.137390 4.655966 12.615976 12.514714 48 H 9.753352 8.773594 4.633447 10.980382 10.102366 21 22 23 24 25 21 C 0.000000 22 C 6.829173 0.000000 23 C 4.745351 8.820479 0.000000 24 C 7.914544 2.537481 9.769592 0.000000 25 C 2.091440 7.691722 5.233463 8.138086 0.000000 26 C 9.002750 3.025070 11.072574 1.400982 9.306503 27 C 8.069090 3.766126 9.715624 1.401004 7.943121 28 C 10.073857 4.406497 12.175726 2.421373 10.173673 29 C 9.246425 4.947440 10.951063 2.421193 8.938894 30 C 10.183308 5.204259 12.120453 2.791515 10.006102 31 C 11.442942 6.618151 13.398362 4.229647 11.120945 32 H 4.772020 4.232346 4.829783 5.697105 5.929960 33 H 3.249514 3.809136 6.101068 4.668617 3.885969 34 H 2.645271 4.432424 5.180113 5.951841 4.135251 35 H 6.318917 4.861402 5.721501 4.852091 6.511575 36 H 5.985716 5.799957 4.321481 6.371029 6.463906 37 H 6.875743 4.683388 5.939060 5.337410 7.538674 38 H 3.768004 5.617690 5.074796 5.608101 3.251250 39 H 4.701631 7.215923 3.373855 7.356312 4.287785 40 H 4.536974 8.515236 2.162668 9.982725 5.808320 41 H 5.656302 9.386505 2.140718 9.787161 5.349505 42 H 1.081225 6.854389 4.855188 8.256268 3.152479 43 H 7.549972 1.079896 9.789824 2.941190 8.477326 44 H 3.135530 8.540865 5.775703 8.749081 1.080428 45 H 9.154790 2.730023 11.316105 2.161343 9.680882 46 H 7.417960 4.027410 8.804043 2.145927 7.176945 47 H 10.952222 5.072082 13.170764 3.406310 11.113529 48 H 9.570553 5.889776 11.104614 3.406404 9.036729 26 27 28 29 30 26 C 0.000000 27 C 2.416882 0.000000 28 C 1.385693 2.791594 0.000000 29 C 2.790340 1.386598 2.427963 0.000000 30 C 2.407567 2.408214 1.400143 1.399103 0.000000 31 C 3.721644 3.723226 2.455417 2.456058 1.438132 32 H 6.806546 6.149099 8.075726 7.527802 8.390156 33 H 5.774916 4.936325 6.869931 6.179600 7.043016 34 H 6.986675 6.411889 8.215939 7.731903 8.543448 35 H 6.170086 4.651692 7.109711 5.834318 6.965160 36 H 7.646334 6.341624 8.701952 7.575661 8.670488 37 H 6.465657 5.542333 7.559416 6.782567 7.696883 38 H 6.949327 5.242366 7.807754 6.329823 7.537713 39 H 8.747424 6.946612 9.634237 8.027186 9.313851 40 H 11.152738 10.225654 12.387622 11.556891 12.572135 41 H 11.167733 9.430080 12.101442 10.511918 11.802955 42 H 9.275362 8.572764 10.426836 9.805541 10.666867 43 H 2.918160 4.302638 4.248596 5.300756 5.277396 44 H 9.923435 8.409701 10.688876 9.295182 10.400813 45 H 1.084683 3.404139 2.134660 3.874891 3.386726 46 H 3.394050 1.083570 3.875061 2.149881 3.395665 47 H 2.149933 3.875736 1.084185 3.408292 2.155977 48 H 3.874602 2.150782 3.408193 1.084297 2.154537 31 32 33 34 35 31 C 0.000000 32 H 9.799381 0.000000 33 H 8.367550 3.332563 0.000000 34 H 9.921134 2.565984 1.783271 0.000000 35 H 8.214153 3.061706 4.254398 4.693931 0.000000 36 H 9.954491 2.507913 4.741302 4.525881 1.777982 37 H 9.009891 2.489125 4.904949 4.832256 1.774932 38 H 8.716583 4.039600 2.559152 3.503210 3.446772 39 H 10.471814 4.275897 4.527435 4.675053 3.429400 40 H 13.937033 4.530818 6.112024 4.675387 6.494668 41 H 12.955126 5.763531 6.588115 6.218580 5.492490 42 H 11.973663 4.677687 3.643074 2.538002 6.702662 43 H 6.619573 5.169769 4.626373 5.196028 5.923605 44 H 11.426564 6.871085 4.774440 5.186920 7.127543 45 H 4.587905 6.827653 5.987389 6.996140 6.624235 46 H 4.602988 5.585416 4.425683 5.906926 3.813051 47 H 2.672417 8.952837 7.769037 9.059532 8.124011 48 H 2.672952 8.063842 6.661781 8.269510 6.065260 36 37 38 39 40 36 H 0.000000 37 H 1.774414 0.000000 38 H 3.955710 4.799350 0.000000 39 H 3.043553 4.596307 2.428810 0.000000 40 H 5.029770 6.239846 5.990607 4.955561 0.000000 41 H 4.436450 6.208173 4.756987 2.504934 4.296414 42 H 6.204937 6.989889 4.577856 5.353762 4.150782 43 H 6.845158 5.660824 6.596103 8.272234 9.353237 44 H 7.151573 8.301060 3.770111 4.657993 6.589567 45 H 7.946689 6.662572 7.474142 9.250421 11.191280 46 H 5.523636 4.952874 4.315607 5.923052 9.462602 47 H 9.682982 8.464546 8.844255 10.694542 13.296123 48 H 7.830796 7.207991 6.418620 8.006701 11.897878 41 42 43 44 45 41 H 0.000000 42 H 6.125351 0.000000 43 H 10.429059 7.507540 0.000000 44 H 5.566817 4.168640 9.329160 0.000000 45 H 11.603323 9.305515 2.271129 10.377276 0.000000 46 H 8.407922 7.988471 4.769645 7.612874 4.294273 47 H 13.154689 11.258849 4.706966 11.638774 2.463449 48 H 10.459091 10.220471 6.320542 9.277707 4.959118 46 47 48 46 H 0.000000 47 H 4.959225 0.000000 48 H 2.487393 4.300127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2897273 0.0618780 0.0598892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.7514467536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.001605 0.005478 0.003750 Rot= 1.000000 -0.000169 -0.000124 0.000307 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1444 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1621 870. Error on total polarization charges = 0.00637 SCF Done: E(RM062X) = -1794.87401993 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000212260 -0.000050222 0.000046497 2 9 -0.000344398 -0.000623663 0.000200654 3 9 0.000150742 -0.000022269 0.000053146 4 8 -0.000035063 -0.000512846 0.000310385 5 7 0.000365812 0.000355133 -0.000361905 6 7 0.000144082 0.000104781 0.000132702 7 7 0.000501941 -0.000501254 -0.000247725 8 7 -0.000446903 0.000246920 0.000301452 9 7 -0.000215312 -0.000066829 0.000096870 10 6 -0.000065706 0.000059769 -0.000006040 11 6 0.000044577 0.000422893 -0.000488143 12 6 0.000514519 0.000171076 0.000056018 13 6 -0.000015629 0.000198069 -0.000301878 14 6 0.000055245 0.000133304 0.000106787 15 6 0.000409938 -0.000012873 -0.000017358 16 6 -0.000099992 0.000048963 -0.000336216 17 6 0.000196331 -0.000268441 0.000304063 18 6 -0.000211919 -0.000048960 -0.000395126 19 6 -0.000051197 -0.000009497 -0.000073536 20 6 -0.000125605 -0.000071469 0.000134969 21 6 -0.000060973 0.000891935 -0.000843564 22 6 -0.000045329 -0.000013984 0.000073765 23 6 -0.000104788 0.000061417 -0.000088857 24 6 -0.000020512 0.000085758 -0.000209877 25 6 -0.000276839 -0.000891529 0.001243573 26 6 -0.000179683 0.000097377 -0.000303603 27 6 -0.000157866 -0.000209752 0.000530217 28 6 -0.000183939 0.000092865 -0.000324487 29 6 0.000225525 -0.000070597 0.000360534 30 6 0.000034795 -0.000034152 0.000094112 31 6 0.000450526 0.000132747 -0.000178805 32 1 -0.000327065 -0.000063207 0.000229699 33 1 0.000020358 0.000012993 -0.000176830 34 1 0.000316336 0.000226186 -0.000161457 35 1 0.000040302 0.000103082 0.000043887 36 1 -0.000069971 0.000015912 0.000016516 37 1 0.000056058 -0.000030352 -0.000006929 38 1 -0.000118268 -0.000022700 0.000174892 39 1 0.000181899 0.000067396 0.000028427 40 1 0.000016873 0.000028021 -0.000077767 41 1 -0.000007892 0.000009727 0.000087745 42 1 -0.000102090 0.000062331 -0.000093843 43 1 -0.000102187 0.000038797 -0.000068025 44 1 -0.000027170 -0.000057112 0.000125967 45 1 -0.000033644 -0.000051473 0.000031988 46 1 -0.000208127 -0.000063633 0.000033332 47 1 0.000044473 0.000041694 -0.000116961 48 1 0.000079992 -0.000012333 0.000060734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243573 RMS 0.000260386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621723 RMS 0.000280121 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-05 DEPred=-7.01D-05 R= 1.91D-01 Trust test= 1.91D-01 RLast= 1.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00228 0.00265 0.00358 0.00674 0.00754 Eigenvalues --- 0.01048 0.01100 0.01235 0.01469 0.01554 Eigenvalues --- 0.01576 0.01577 0.01696 0.01737 0.01788 Eigenvalues --- 0.01999 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02175 0.02184 0.02185 0.02191 0.02201 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02304 0.02373 0.02481 Eigenvalues --- 0.02529 0.02569 0.02634 0.03888 0.04498 Eigenvalues --- 0.04763 0.05354 0.05461 0.05653 0.05727 Eigenvalues --- 0.05788 0.06394 0.07276 0.09095 0.12630 Eigenvalues --- 0.13677 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16135 0.16773 Eigenvalues --- 0.16892 0.18061 0.18899 0.21418 0.22042 Eigenvalues --- 0.22299 0.22496 0.23290 0.23634 0.23808 Eigenvalues --- 0.23869 0.24392 0.24625 0.24707 0.24837 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26245 0.27252 0.29099 0.29179 0.29408 Eigenvalues --- 0.29846 0.31628 0.32416 0.32838 0.34312 Eigenvalues --- 0.34453 0.34523 0.34572 0.34785 0.35210 Eigenvalues --- 0.35334 0.35382 0.35469 0.35482 0.35541 Eigenvalues --- 0.35614 0.35682 0.35777 0.35887 0.36009 Eigenvalues --- 0.36166 0.38169 0.39825 0.41866 0.42461 Eigenvalues --- 0.42832 0.43159 0.44880 0.45607 0.46012 Eigenvalues --- 0.46717 0.46883 0.47307 0.47379 0.47689 Eigenvalues --- 0.47768 0.48202 0.48487 0.49804 0.52103 Eigenvalues --- 0.52707 0.53480 0.55260 0.56273 0.60060 Eigenvalues --- 0.61326 0.65353 1.29357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.40076605D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54435 0.28889 0.16676 Iteration 1 RMS(Cart)= 0.01359723 RMS(Int)= 0.00006840 Iteration 2 RMS(Cart)= 0.00013497 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30058 -0.00009 0.00076 -0.00097 -0.00021 3.30037 R2 3.24341 0.00003 0.00068 -0.00073 -0.00004 3.24337 R3 2.55617 0.00015 0.00062 -0.00059 0.00003 2.55619 R4 2.53037 -0.00015 -0.00106 0.00109 0.00003 2.53040 R5 2.65723 -0.00064 -0.00089 0.00033 -0.00055 2.65668 R6 1.83928 -0.00002 0.00000 -0.00002 -0.00001 1.83927 R7 2.54947 -0.00075 -0.00027 -0.00034 -0.00060 2.54887 R8 2.73979 0.00010 -0.00049 0.00064 0.00015 2.73994 R9 2.53664 0.00045 0.00080 -0.00052 0.00028 2.53692 R10 2.44729 -0.00029 -0.00085 0.00077 -0.00009 2.44720 R11 2.60914 -0.00055 -0.00051 0.00004 -0.00046 2.60868 R12 2.49819 0.00031 0.00018 0.00005 0.00023 2.49842 R13 2.49749 -0.00080 -0.00117 0.00069 -0.00049 2.49701 R14 2.56142 -0.00044 -0.00054 0.00020 -0.00034 2.56108 R15 2.18793 -0.00025 -0.00019 0.00013 -0.00006 2.18787 R16 2.94186 -0.00069 0.00008 -0.00125 -0.00118 2.94068 R17 2.92447 0.00027 0.00024 -0.00022 0.00001 2.92448 R18 2.89493 0.00029 -0.00008 0.00044 0.00036 2.89530 R19 2.89321 -0.00026 -0.00017 -0.00016 -0.00033 2.89288 R20 2.84829 -0.00023 -0.00027 -0.00007 -0.00034 2.84795 R21 2.06933 0.00038 0.00053 -0.00025 0.00028 2.06961 R22 2.06527 0.00001 0.00011 -0.00010 0.00001 2.06527 R23 2.05994 -0.00033 -0.00002 -0.00020 -0.00022 2.05973 R24 2.63252 0.00050 -0.00020 0.00063 0.00042 2.63294 R25 2.63770 -0.00039 -0.00026 -0.00005 -0.00030 2.63740 R26 2.06051 0.00003 -0.00007 0.00016 0.00009 2.06061 R27 2.06422 0.00005 0.00011 -0.00008 0.00003 2.06425 R28 2.06360 0.00005 0.00005 0.00001 0.00005 2.06365 R29 2.61476 0.00008 -0.00011 0.00021 0.00010 2.61487 R30 2.62994 0.00003 -0.00018 0.00022 0.00005 2.62999 R31 2.04773 0.00012 0.00012 -0.00004 0.00008 2.04781 R32 2.58520 0.00014 -0.00005 0.00019 0.00014 2.58534 R33 2.78771 -0.00019 -0.00016 -0.00008 -0.00024 2.78747 R34 2.62093 -0.00023 0.00005 -0.00027 -0.00022 2.62071 R35 2.04598 -0.00007 -0.00009 0.00001 -0.00008 2.04590 R36 2.61868 -0.00030 -0.00001 -0.00026 -0.00027 2.61841 R37 2.04708 -0.00008 -0.00004 -0.00005 -0.00010 2.04699 R38 2.04322 -0.00007 0.00002 -0.00011 -0.00009 2.04313 R39 2.04071 -0.00012 -0.00014 0.00001 -0.00013 2.04058 R40 2.64747 -0.00024 -0.00051 0.00034 -0.00017 2.64730 R41 2.64751 -0.00065 -0.00042 -0.00018 -0.00059 2.64692 R42 2.04171 -0.00012 -0.00009 -0.00006 -0.00016 2.04156 R43 2.61858 0.00014 -0.00004 0.00019 0.00014 2.61872 R44 2.04975 0.00005 0.00023 -0.00021 0.00003 2.04978 R45 2.62029 0.00026 0.00004 0.00020 0.00024 2.62053 R46 2.04765 0.00015 0.00021 -0.00004 0.00017 2.04782 R47 2.64589 -0.00040 -0.00034 0.00000 -0.00034 2.64555 R48 2.04881 -0.00003 0.00005 -0.00009 -0.00004 2.04877 R49 2.64392 -0.00021 -0.00024 0.00007 -0.00017 2.64375 R50 2.04903 -0.00006 0.00005 -0.00014 -0.00008 2.04894 R51 2.71768 0.00026 0.00028 -0.00003 0.00025 2.71792 A1 1.56018 -0.00029 -0.00060 0.00024 -0.00035 1.55983 A2 1.87888 -0.00039 -0.00006 -0.00101 -0.00107 1.87781 A3 2.09697 0.00001 -0.00029 0.00027 -0.00002 2.09695 A4 1.91254 -0.00005 -0.00046 0.00043 -0.00003 1.91252 A5 2.26521 0.00004 0.00075 -0.00087 -0.00012 2.26509 A6 1.95194 -0.00008 0.00044 -0.00078 -0.00034 1.95160 A7 1.79369 -0.00069 -0.00044 -0.00086 -0.00130 1.79239 A8 1.79319 -0.00087 -0.00050 -0.00140 -0.00190 1.79129 A9 1.87271 0.00020 -0.00003 -0.00155 -0.00157 1.87113 A10 1.90355 -0.00050 -0.00054 -0.00116 -0.00169 1.90186 A11 1.93056 -0.00028 -0.00050 -0.00014 -0.00064 1.92992 A12 1.92033 -0.00007 0.00038 0.00011 0.00049 1.92082 A13 1.90986 -0.00042 -0.00109 0.00165 0.00057 1.91042 A14 1.92613 0.00104 0.00172 0.00100 0.00272 1.92885 A15 1.93980 -0.00002 -0.00085 0.00061 -0.00024 1.93956 A16 1.94812 -0.00004 -0.00034 -0.00037 -0.00070 1.94742 A17 1.85755 -0.00003 -0.00010 0.00039 0.00029 1.85784 A18 1.92022 -0.00005 -0.00045 0.00005 -0.00041 1.91981 A19 1.91381 0.00007 0.00114 -0.00043 0.00071 1.91452 A20 1.88230 0.00006 0.00070 -0.00028 0.00042 1.88271 A21 1.92823 0.00021 0.00064 -0.00057 0.00006 1.92829 A22 1.89996 0.00001 0.00014 -0.00015 -0.00001 1.89995 A23 1.87835 -0.00014 0.00043 -0.00041 0.00002 1.87837 A24 1.89311 -0.00028 -0.00150 0.00075 -0.00075 1.89236 A25 1.95162 0.00020 0.00030 0.00043 0.00073 1.95235 A26 1.91204 0.00000 0.00001 -0.00007 -0.00006 1.91198 A27 2.13268 0.00162 0.00123 0.00062 0.00185 2.13454 A28 2.11534 -0.00136 -0.00111 -0.00041 -0.00152 2.11382 A29 2.03516 -0.00027 -0.00012 -0.00021 -0.00033 2.03482 A30 1.91499 -0.00017 -0.00158 0.00132 -0.00027 1.91473 A31 1.92938 -0.00004 0.00001 -0.00005 -0.00004 1.92934 A32 1.91919 0.00005 0.00036 -0.00023 0.00013 1.91932 A33 1.90399 0.00009 0.00058 -0.00051 0.00007 1.90406 A34 1.89960 0.00004 0.00027 -0.00030 -0.00003 1.89957 A35 1.89628 0.00003 0.00039 -0.00025 0.00014 1.89642 A36 1.98800 0.00031 0.00015 0.00034 0.00050 1.98849 A37 2.11460 -0.00006 0.00054 -0.00077 -0.00023 2.11438 A38 2.18058 -0.00025 -0.00070 0.00042 -0.00027 2.18032 A39 2.07420 0.00070 0.00028 0.00062 0.00090 2.07510 A40 2.04843 -0.00060 -0.00022 -0.00058 -0.00081 2.04763 A41 2.16050 -0.00010 -0.00004 -0.00004 -0.00008 2.16042 A42 2.12707 0.00025 0.00005 0.00028 0.00033 2.12740 A43 2.06089 -0.00028 -0.00134 0.00109 -0.00025 2.06064 A44 2.09518 0.00003 0.00129 -0.00136 -0.00007 2.09511 A45 2.00294 0.00003 -0.00023 0.00032 0.00009 2.00303 A46 2.07536 -0.00034 -0.00085 0.00031 -0.00054 2.07482 A47 2.20485 0.00032 0.00108 -0.00064 0.00044 2.20530 A48 2.04257 0.00015 0.00043 -0.00024 0.00019 2.04276 A49 2.11530 -0.00004 0.00012 -0.00015 -0.00003 2.11526 A50 2.12532 -0.00011 -0.00054 0.00038 -0.00016 2.12516 A51 2.06791 0.00006 0.00039 -0.00040 -0.00000 2.06790 A52 2.12558 0.00000 0.00041 -0.00040 0.00001 2.12559 A53 2.08970 -0.00006 -0.00080 0.00079 -0.00001 2.08969 A54 1.92497 0.00061 0.00064 0.00054 0.00118 1.92614 A55 2.13899 -0.00019 -0.00023 -0.00001 -0.00024 2.13875 A56 2.21921 -0.00043 -0.00041 -0.00053 -0.00094 2.21827 A57 1.92169 0.00003 0.00024 -0.00014 0.00010 1.92179 A58 2.11127 -0.00004 0.00043 -0.00063 -0.00021 2.11106 A59 2.25019 0.00001 -0.00067 0.00078 0.00011 2.25030 A60 2.06731 0.00001 0.00029 -0.00028 0.00001 2.06732 A61 2.08270 0.00008 0.00042 -0.00032 0.00010 2.08281 A62 2.13317 -0.00009 -0.00071 0.00060 -0.00011 2.13306 A63 2.11834 0.00038 0.00086 -0.00025 0.00061 2.11895 A64 2.08423 -0.00030 -0.00084 0.00039 -0.00045 2.08378 A65 2.08062 -0.00008 -0.00002 -0.00014 -0.00016 2.08046 A66 2.00018 0.00100 0.00076 0.00126 0.00202 2.00220 A67 2.12534 -0.00044 -0.00023 -0.00062 -0.00085 2.12449 A68 2.15765 -0.00056 -0.00053 -0.00063 -0.00116 2.15648 A69 2.10598 0.00008 0.00007 0.00005 0.00012 2.10610 A70 2.09915 -0.00008 -0.00046 0.00035 -0.00011 2.09904 A71 2.07797 -0.00000 0.00038 -0.00040 -0.00002 2.07796 A72 2.10455 -0.00002 -0.00043 0.00042 -0.00001 2.10455 A73 2.07547 -0.00015 -0.00107 0.00079 -0.00028 2.07520 A74 2.10315 0.00017 0.00150 -0.00121 0.00029 2.10344 A75 2.08717 0.00012 0.00047 -0.00031 0.00017 2.08733 A76 2.10374 0.00007 0.00059 -0.00041 0.00017 2.10392 A77 2.09225 -0.00019 -0.00106 0.00072 -0.00034 2.09191 A78 2.08826 0.00022 0.00090 -0.00059 0.00031 2.08857 A79 2.10365 -0.00002 0.00020 -0.00020 -0.00001 2.10364 A80 2.09128 -0.00019 -0.00110 0.00079 -0.00030 2.09097 A81 2.09976 -0.00031 -0.00099 0.00057 -0.00043 2.09933 A82 2.09063 0.00013 0.00030 -0.00012 0.00019 2.09082 A83 2.09279 0.00019 0.00069 -0.00045 0.00024 2.09303 A84 3.14080 0.00000 -0.00008 0.00014 0.00006 3.14085 A85 3.14111 0.00001 0.00015 -0.00004 0.00011 3.14121 D1 0.00643 0.00001 -0.00026 0.00074 0.00047 0.00690 D2 -3.13666 0.00006 0.00199 -0.00043 0.00156 -3.13510 D3 -0.00633 -0.00002 0.00026 -0.00123 -0.00098 -0.00731 D4 3.12661 -0.00003 -0.00026 -0.00064 -0.00090 3.12571 D5 -2.87988 -0.00010 0.00365 -0.00274 0.00091 -2.87897 D6 -0.80028 -0.00034 0.00379 -0.00412 -0.00033 -0.80061 D7 1.32119 0.00045 0.00526 -0.00373 0.00154 1.32273 D8 3.02983 -0.00000 -0.00008 0.00010 0.00002 3.02985 D9 0.01446 0.00003 -0.00018 0.00145 0.00127 0.01574 D10 -1.02965 0.00024 0.00101 0.00253 0.00353 -1.02612 D11 1.04739 0.00003 -0.00036 0.00301 0.00265 1.05003 D12 3.11833 -0.00004 -0.00003 0.00261 0.00258 3.12091 D13 1.95697 0.00020 0.00101 0.00100 0.00200 1.95897 D14 -2.24918 -0.00001 -0.00036 0.00148 0.00112 -2.24806 D15 -0.17824 -0.00009 -0.00003 0.00108 0.00105 -0.17719 D16 -0.02030 -0.00005 0.00018 -0.00176 -0.00158 -0.02188 D17 3.12751 -0.00006 -0.00098 -0.00010 -0.00108 3.12643 D18 -3.01975 -0.00002 0.00018 -0.00035 -0.00017 -3.01992 D19 0.12807 -0.00002 -0.00098 0.00131 0.00033 0.12839 D20 -0.00456 0.00001 0.00019 -0.00001 0.00018 -0.00438 D21 3.13860 -0.00004 -0.00217 0.00121 -0.00096 3.13764 D22 -0.00054 -0.00002 0.00002 -0.00100 -0.00098 -0.00152 D23 -3.13460 0.00001 0.00036 -0.00009 0.00027 -3.13432 D24 -0.00437 -0.00001 0.00010 -0.00074 -0.00063 -0.00500 D25 3.13197 -0.00002 -0.00022 -0.00035 -0.00057 3.13140 D26 0.01628 0.00004 -0.00011 0.00119 0.00108 0.01736 D27 -3.13189 0.00004 0.00112 -0.00057 0.00055 -3.13134 D28 -0.00730 -0.00002 -0.00000 -0.00026 -0.00026 -0.00755 D29 3.13966 -0.00000 0.00033 -0.00065 -0.00032 3.13934 D30 -0.91498 0.00006 0.00066 0.00829 0.00895 -0.90603 D31 1.23590 -0.00004 -0.00078 0.00853 0.00775 1.24365 D32 -2.99785 -0.00000 -0.00018 0.00823 0.00805 -2.98980 D33 -2.98376 0.00057 0.00111 0.01052 0.01163 -2.97213 D34 -0.83288 0.00048 -0.00033 0.01076 0.01043 -0.82245 D35 1.21656 0.00051 0.00027 0.01046 0.01073 1.22729 D36 1.18037 -0.00040 -0.00057 0.00815 0.00758 1.18794 D37 -2.95194 -0.00050 -0.00201 0.00838 0.00637 -2.94556 D38 -0.90250 -0.00046 -0.00141 0.00809 0.00667 -0.89582 D39 1.28689 0.00007 0.00001 0.01412 0.01412 1.30101 D40 -0.79430 0.00011 0.00038 0.01418 0.01456 -0.77974 D41 -2.90466 0.00016 0.00118 0.01350 0.01467 -2.88999 D42 -2.94658 -0.00002 -0.00012 0.01163 0.01150 -2.93508 D43 1.25541 0.00002 0.00025 0.01169 0.01194 1.26735 D44 -0.85494 0.00008 0.00104 0.01101 0.01205 -0.84289 D45 -0.83728 0.00008 -0.00011 0.01441 0.01430 -0.82298 D46 -2.91846 0.00012 0.00026 0.01447 0.01473 -2.90373 D47 1.25436 0.00018 0.00106 0.01379 0.01484 1.26921 D48 -3.01799 -0.00042 -0.01426 -0.00535 -0.01962 -3.03761 D49 0.12193 -0.00023 -0.01097 -0.00550 -0.01647 0.10546 D50 1.20566 -0.00024 -0.01326 -0.00439 -0.01765 1.18801 D51 -1.93761 -0.00005 -0.00997 -0.00454 -0.01450 -1.95211 D52 -0.90989 -0.00054 -0.01413 -0.00624 -0.02037 -0.93026 D53 2.23003 -0.00035 -0.01083 -0.00638 -0.01722 2.21281 D54 1.11208 -0.00004 0.00103 -0.00384 -0.00281 1.10927 D55 -0.98854 -0.00002 0.00133 -0.00402 -0.00270 -0.99124 D56 -3.08229 -0.00006 0.00060 -0.00354 -0.00293 -3.08523 D57 -1.05471 0.00005 0.00237 -0.00383 -0.00146 -1.05617 D58 3.12785 0.00007 0.00267 -0.00401 -0.00134 3.12650 D59 1.03410 0.00003 0.00195 -0.00353 -0.00158 1.03252 D60 -3.12218 -0.00004 0.00110 -0.00326 -0.00216 -3.12434 D61 1.06038 -0.00002 0.00140 -0.00344 -0.00204 1.05833 D62 -1.03337 -0.00006 0.00068 -0.00296 -0.00228 -1.03565 D63 1.86531 -0.00001 -0.00004 -0.00093 -0.00097 1.86434 D64 -1.27796 0.00004 0.00248 -0.00223 0.00025 -1.27770 D65 -2.25591 -0.00009 -0.00168 -0.00038 -0.00206 -2.25797 D66 0.88401 -0.00004 0.00084 -0.00167 -0.00084 0.88317 D67 -0.16915 0.00001 -0.00015 -0.00103 -0.00118 -0.17033 D68 2.97077 0.00006 0.00237 -0.00233 0.00004 2.97081 D69 0.00997 -0.00022 -0.00076 -0.00076 -0.00153 0.00845 D70 3.14006 0.00006 0.00160 -0.00046 0.00114 3.14120 D71 -3.13002 -0.00040 -0.00392 -0.00062 -0.00454 -3.13456 D72 0.00007 -0.00013 -0.00156 -0.00032 -0.00188 -0.00180 D73 3.14033 -0.00003 -0.00153 0.00079 -0.00075 3.13959 D74 0.00847 -0.00011 -0.00220 0.00093 -0.00127 0.00720 D75 -0.00284 0.00015 0.00159 0.00065 0.00223 -0.00061 D76 -3.13471 0.00007 0.00092 0.00079 0.00171 -3.13300 D77 3.13266 0.00030 0.00279 0.00019 0.00298 3.13564 D78 -0.00601 0.00024 0.00229 -0.00000 0.00229 -0.00372 D79 0.00241 0.00002 0.00046 -0.00012 0.00034 0.00275 D80 -3.13626 -0.00004 -0.00004 -0.00031 -0.00035 -3.13660 D81 0.00298 -0.00007 -0.00055 -0.00053 -0.00109 0.00190 D82 -3.13901 -0.00006 -0.00077 0.00004 -0.00072 -3.13973 D83 3.13466 0.00001 0.00011 -0.00066 -0.00055 3.13411 D84 -0.00733 0.00002 -0.00010 -0.00009 -0.00019 -0.00752 D85 0.00533 0.00003 -0.00021 0.00153 0.00132 0.00665 D86 -3.12672 0.00005 0.00035 0.00089 0.00124 -3.12549 D87 3.13874 -0.00001 -0.00060 0.00055 -0.00005 3.13869 D88 0.00668 0.00001 -0.00004 -0.00009 -0.00013 0.00655 D89 -2.95083 -0.00002 -0.00016 -0.00054 -0.00070 -2.95153 D90 0.19138 -0.00003 0.00001 -0.00103 -0.00103 0.19035 D91 0.19925 0.00002 0.00024 0.00048 0.00072 0.19997 D92 -2.94172 0.00001 0.00040 -0.00001 0.00039 -2.94133 D93 3.14107 -0.00003 -0.00025 -0.00021 -0.00047 3.14061 D94 -0.00228 0.00007 0.00068 0.00026 0.00094 -0.00134 D95 -0.00346 0.00004 0.00025 -0.00003 0.00022 -0.00324 D96 3.13637 0.00013 0.00119 0.00045 0.00163 3.13801 D97 3.13951 0.00005 0.00031 0.00053 0.00084 3.14035 D98 -0.00031 -0.00004 -0.00064 0.00006 -0.00058 -0.00089 D99 -0.00169 0.00004 0.00052 -0.00003 0.00049 -0.00120 D100 -3.14151 -0.00005 -0.00043 -0.00051 -0.00093 3.14075 D101 -3.13244 -0.00000 0.00041 -0.00058 -0.00017 -3.13261 D102 0.02313 0.00001 0.00085 -0.00081 0.00004 0.02317 D103 0.00854 0.00001 0.00025 -0.00008 0.00017 0.00870 D104 -3.11908 0.00002 0.00069 -0.00031 0.00037 -3.11871 D105 3.13414 0.00000 -0.00048 0.00060 0.00011 3.13425 D106 -0.00493 -0.00001 -0.00071 0.00071 0.00000 -0.00493 D107 -0.00685 -0.00001 -0.00032 0.00011 -0.00021 -0.00706 D108 3.13727 -0.00002 -0.00055 0.00023 -0.00032 3.13694 D109 -0.00447 -0.00000 0.00002 -0.00006 -0.00005 -0.00452 D110 -3.13924 0.00001 0.00010 -0.00001 0.00009 -3.13914 D111 3.12331 -0.00002 -0.00042 0.00017 -0.00025 3.12306 D112 -0.01145 -0.00001 -0.00034 0.00022 -0.00011 -0.01157 D113 0.00114 0.00001 0.00013 0.00000 0.00014 0.00128 D114 -3.13873 -0.00000 0.00001 -0.00007 -0.00006 -3.13880 D115 3.14017 0.00001 0.00036 -0.00011 0.00025 3.14042 D116 0.00030 0.00000 0.00024 -0.00018 0.00005 0.00035 D117 -0.00135 -0.00000 -0.00021 0.00018 -0.00003 -0.00138 D118 -3.13981 0.00001 -0.00012 0.00029 0.00016 -3.13964 D119 3.13346 -0.00001 -0.00029 0.00012 -0.00017 3.13329 D120 -0.00500 -0.00000 -0.00020 0.00023 0.00003 -0.00497 D121 0.00301 0.00000 0.00013 -0.00015 -0.00001 0.00299 D122 3.14146 -0.00001 0.00005 -0.00026 -0.00021 3.14125 D123 -3.14029 0.00001 0.00026 -0.00007 0.00019 -3.14010 D124 -0.00184 0.00000 0.00017 -0.00018 -0.00001 -0.00185 Item Value Threshold Converged? Maximum Force 0.001622 0.000002 NO RMS Force 0.000280 0.000001 NO Maximum Displacement 0.071421 0.000006 NO RMS Displacement 0.013590 0.000004 NO Predicted change in Energy=-4.204519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744680 -1.568227 2.607337 2 9 0 -3.544384 -0.894139 1.751990 3 9 0 -6.953223 -0.970015 -1.451838 4 8 0 -0.789113 0.284951 -1.249375 5 7 0 -2.184223 2.000360 0.768179 6 7 0 1.565595 -1.044508 0.237949 7 7 0 -1.989159 2.736402 -0.345132 8 7 0 -3.811272 3.461623 0.767142 9 7 0 8.688046 0.809517 -1.708192 10 6 0 -1.503249 -0.187990 -0.134585 11 6 0 -0.869001 -1.548701 0.275011 12 6 0 -1.364351 0.831605 1.021314 13 6 0 -2.978548 -0.398952 -0.490102 14 6 0 -0.776096 -2.497103 -0.923068 15 6 0 0.493533 -1.361950 0.891361 16 6 0 -3.932031 -0.746725 0.464457 17 6 0 -3.432616 -0.251122 -1.801517 18 6 0 2.661706 -0.939482 1.070514 19 6 0 -5.271266 -0.944213 0.177841 20 6 0 -4.768376 -0.441122 -2.142925 21 6 0 -3.281052 2.435252 1.408560 22 6 0 2.403511 -1.184229 2.391553 23 6 0 -5.663647 -0.784485 -1.142685 24 6 0 3.966645 -0.574486 0.487651 25 6 0 -2.987734 3.601726 -0.300051 26 6 0 5.150505 -0.670646 1.230433 27 6 0 4.025575 -0.121527 -0.836466 28 6 0 6.367004 -0.313592 0.670970 29 6 0 5.238043 0.236449 -1.406365 30 6 0 6.412384 0.142558 -0.651816 31 6 0 7.672957 0.511994 -1.237541 32 1 0 -1.526402 -1.980277 1.037250 33 1 0 -0.318127 1.141077 1.085072 34 1 0 -1.678360 0.408637 1.975520 35 1 0 -0.107773 -2.075727 -1.674609 36 1 0 -1.762000 -2.650888 -1.367563 37 1 0 -0.382259 -3.464215 -0.603491 38 1 0 -1.010436 1.225932 -1.362891 39 1 0 -2.709579 0.011128 -2.564896 40 1 0 -5.977700 -1.209465 0.954188 41 1 0 -5.118664 -0.327597 -3.161637 42 1 0 -3.639006 1.981938 2.322520 43 1 0 3.080292 -1.152820 3.232394 44 1 0 -3.118852 4.357979 -1.060336 45 1 0 5.127612 -1.039388 2.250273 46 1 0 3.107394 -0.053185 -1.407950 47 1 0 7.282261 -0.390963 1.246927 48 1 0 5.282351 0.589423 -2.430596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425165 0.000000 3 F 8.723099 4.678723 0.000000 4 O 4.545439 4.241458 6.293821 0.000000 5 N 4.969485 3.346049 6.041106 2.993240 0.000000 6 N 2.561675 5.331681 8.685113 3.086138 4.859372 7 N 5.892434 4.471854 6.293191 2.875305 1.348804 8 N 7.031529 4.473680 5.868146 4.826078 2.186911 9 N 9.347434 12.826054 15.744261 9.502748 11.214132 10 C 3.804783 2.867760 5.661178 1.405852 2.463246 11 C 2.836211 3.125315 6.350956 2.385879 3.816917 12 C 3.566885 2.874827 6.371641 2.405360 1.449915 13 C 4.982345 2.364817 4.129054 2.416163 2.823282 14 C 3.954659 4.169994 6.385021 2.801155 5.007026 15 C 1.746482 4.155034 7.816544 2.990019 4.300079 16 C 5.209455 1.352679 3.584640 3.725521 3.270100 17 C 6.214705 3.612945 3.610229 2.753242 3.637443 18 C 2.536165 6.243559 9.940325 4.334660 5.676012 19 C 6.517932 2.337215 2.342114 4.861839 4.306837 20 C 7.364043 4.107766 2.351784 4.142481 4.594911 21 C 5.802709 3.357399 5.767370 4.230624 1.342480 22 C 1.716316 5.989212 10.117609 5.060405 5.815862 23 C 7.466162 3.589212 1.339030 4.991609 4.849037 24 C 3.982669 7.623405 11.097819 5.135478 6.673957 25 C 7.008011 4.973281 6.160562 4.090983 2.085933 26 C 4.702426 8.713385 12.400985 6.507049 7.819603 27 C 4.971618 8.037494 11.028717 4.849426 6.755655 28 C 6.077348 9.987055 13.504283 7.433437 8.859307 29 C 6.289433 9.401301 12.250901 6.029395 7.932847 30 C 6.758086 10.295157 13.435672 7.227649 8.908954 31 C 8.192157 11.693727 14.702633 8.465124 10.168685 32 H 2.791553 2.400584 6.055293 3.302046 4.043587 33 H 3.284384 3.872418 7.410609 2.530696 2.078726 34 H 3.190346 2.286753 6.439848 3.347537 2.060861 35 H 4.395372 4.994801 6.937753 2.493562 5.185880 36 H 4.822389 3.999334 5.457218 3.095098 5.135541 37 H 3.895405 4.706657 7.079427 3.826087 5.915245 38 H 5.162409 4.540713 6.336151 0.973300 2.553229 39 H 6.417028 4.489088 4.495559 2.343878 3.916942 40 H 6.931955 2.580105 2.607286 5.831844 4.972730 41 H 8.318595 5.190670 2.588767 4.772523 5.428976 42 H 5.648140 2.933645 5.826134 4.874432 2.129016 43 H 2.453231 6.793000 11.074604 6.093089 6.612867 44 H 7.968602 5.972855 6.575955 4.696060 3.126559 45 H 4.429138 8.687515 12.635546 7.000646 8.056029 46 H 4.899010 7.412056 10.102401 3.914364 6.078963 47 H 6.780608 10.850094 14.500608 8.475581 9.775579 48 H 7.115243 9.879587 12.373322 6.192791 8.244552 6 7 8 9 10 6 N 0.000000 7 N 5.222216 0.000000 8 N 7.035337 2.254595 0.000000 9 N 7.612764 10.934968 13.015141 0.000000 10 C 3.207836 2.971953 4.411321 10.360200 0.000000 11 C 2.486533 4.472297 5.831166 10.041486 1.556141 12 C 3.566237 2.426069 3.601253 10.416399 1.547568 13 C 4.647154 3.290950 4.144651 11.792097 1.532124 14 C 2.990237 5.403249 6.897501 10.055851 2.546068 15 C 1.295003 4.948652 6.466346 8.866961 2.533354 16 C 5.510342 4.069688 4.220947 12.899947 2.563205 17 C 5.456281 3.623523 4.530548 12.167338 2.550511 18 C 1.380454 6.094811 7.833340 6.862724 4.400438 19 C 6.837861 4.959098 4.678702 14.194896 3.855831 20 C 6.793513 4.588329 4.961447 13.521404 3.841687 21 C 6.080218 2.198890 1.321358 12.474634 3.524667 22 C 2.315088 6.492792 7.927558 7.763911 4.757798 23 C 7.364490 5.151175 5.010806 14.451012 4.322151 24 C 2.459332 6.864919 8.767228 5.387840 5.518723 25 C 6.527613 1.322108 1.355266 12.087313 4.073452 26 C 3.738499 8.066300 9.879461 4.831211 6.809455 27 C 2.838619 6.677289 8.765084 4.833776 5.573593 28 C 4.875989 8.953233 10.856280 3.508421 7.912369 29 C 4.222735 7.720649 9.849669 3.510275 6.873324 30 C 5.068744 8.798181 10.842175 2.596036 7.939397 31 C 6.472993 9.954942 12.025248 1.157773 9.268724 32 H 3.327911 4.936819 5.908288 10.938708 2.141501 33 H 3.007126 2.717148 4.205719 9.435221 2.158355 34 H 3.956517 3.301592 3.915381 11.008761 2.199811 35 H 2.742527 5.335140 7.095090 9.257007 2.807594 36 H 4.028775 5.488157 6.791118 11.013351 2.766416 37 H 3.218251 6.410657 7.848821 10.087397 3.494301 38 H 3.788604 2.067668 4.168938 9.713557 1.936692 39 H 5.219906 3.587962 4.921598 11.457627 2.720531 40 H 7.579018 5.759042 5.152423 15.041564 4.716943 41 H 7.533291 5.207168 5.612733 13.929493 4.717389 42 H 6.371239 3.226078 2.153682 13.022190 3.912468 43 H 3.357489 7.322846 8.652410 7.727035 5.768560 44 H 7.267493 2.101722 2.150018 12.345612 4.912537 45 H 4.091141 8.464110 10.117432 5.636008 7.097940 46 H 2.463503 5.906456 8.059332 5.654917 4.785150 47 H 5.841697 9.913339 11.753259 3.485701 8.895783 48 H 4.858512 7.863430 10.058282 3.488419 7.205582 11 12 13 14 15 11 C 0.000000 12 C 2.543265 0.000000 13 C 2.521410 2.530669 0.000000 14 C 1.530847 3.899611 3.072538 0.000000 15 C 1.507071 2.877552 3.858905 2.488510 0.000000 16 C 3.171940 3.064996 1.393291 3.866390 4.488470 17 C 3.545109 3.663112 1.395650 3.587924 4.888780 18 C 3.670132 4.398671 5.877088 4.268377 2.216202 19 C 4.444635 4.373667 2.449492 4.881599 5.823789 20 C 4.719986 4.818675 2.436613 4.653321 6.143492 21 C 4.793204 2.528911 3.424783 6.003284 5.379008 22 C 3.914323 4.487530 6.155255 4.777055 2.435196 23 C 5.057916 5.077262 2.790029 5.183575 6.510121 24 C 4.937387 5.539080 7.015877 5.308501 3.584075 25 C 5.598805 3.472023 4.005200 6.517300 6.178734 26 C 6.157781 6.689084 8.313577 6.564916 4.720197 27 C 5.218149 5.780234 7.018167 5.357882 4.123027 28 C 7.351330 7.823558 9.417787 7.637576 5.970368 29 C 6.581016 7.059705 8.291902 6.623877 5.508611 30 C 7.532459 7.984469 9.407921 7.662613 6.299026 31 C 8.916240 9.320811 10.716485 8.974412 7.719328 32 H 1.095189 2.816593 2.634791 2.161692 2.117486 33 H 2.862616 1.092896 3.454085 4.180756 2.638458 34 H 2.716241 1.089960 2.902065 4.202287 3.004579 35 H 2.158297 4.159275 3.529303 1.090426 2.730430 36 H 2.170326 4.241771 2.705761 1.092352 3.442605 37 H 2.162840 4.696655 4.018633 1.092036 2.724172 38 H 3.225107 2.442372 2.697308 3.756241 3.747093 39 H 3.726374 3.917106 2.131965 3.567236 4.908256 40 H 5.164800 5.045143 3.426050 5.677920 6.473334 41 H 5.600114 5.738963 3.423782 5.345637 6.999531 42 H 4.932609 2.861898 3.743753 6.228314 5.505241 43 H 4.949722 5.346182 7.150862 5.826379 3.495067 44 H 6.460174 4.454981 4.793041 7.245654 7.041025 45 H 6.334070 6.867062 8.580772 6.859213 4.839977 46 H 4.569535 5.165334 6.164469 4.614037 3.719135 47 H 8.290239 8.735529 10.406803 8.607081 6.867028 48 H 7.052023 7.493529 8.543117 6.964487 6.146221 16 17 18 19 20 16 C 0.000000 17 C 2.372694 0.000000 18 C 6.624336 6.772235 0.000000 19 C 1.383727 2.789062 7.983040 0.000000 20 C 2.755233 1.391730 8.110528 2.427334 0.000000 21 C 3.382319 4.188576 6.842477 4.110524 4.806111 22 C 6.636580 7.246579 1.368104 7.991266 8.517609 23 C 2.362801 2.386637 8.615903 1.386818 1.385601 24 C 7.900588 7.752027 1.475065 9.250496 9.123503 25 C 4.514996 4.158936 7.376801 5.109644 4.786595 26 C 9.115096 9.112557 2.508379 10.478363 10.479333 27 C 8.087444 7.521484 2.483095 9.388124 8.896209 28 C 10.310207 10.106911 3.778969 11.665770 11.486120 29 C 9.410465 8.693342 3.762347 10.693420 10.056343 30 C 10.442404 9.919718 4.266710 11.763378 11.294842 31 C 11.796479 11.146038 5.704957 13.102547 12.510592 32 H 2.763475 3.831739 4.315624 3.979449 4.795091 33 H 4.124229 4.468854 3.634329 5.450238 5.720842 34 H 2.949102 4.216479 4.633858 4.239201 5.218417 35 H 4.578952 3.794717 4.061621 5.601210 4.961096 36 H 3.419235 2.956036 5.333134 4.197137 3.810846 37 H 4.596318 4.589543 4.294449 5.555472 5.544994 38 H 3.970679 2.870720 4.908677 5.023749 4.184451 39 H 3.353462 1.083654 6.555194 3.872663 2.149706 40 H 2.153770 3.871664 8.644406 1.082646 3.412466 41 H 3.838271 2.167610 8.878044 3.399355 1.083219 42 H 3.314191 4.694340 7.056996 3.978226 5.204507 43 H 7.549772 8.280778 2.212341 8.895073 9.539504 44 H 5.389273 4.678847 8.125175 5.854845 5.188863 45 H 9.238611 9.503466 2.735417 10.603806 10.843832 46 H 7.317131 6.554830 2.669634 8.573832 7.919496 47 H 11.247185 11.140968 4.656342 12.611109 12.518445 48 H 9.750460 8.777979 4.632829 10.978835 10.107516 21 22 23 24 25 21 C 0.000000 22 C 6.810373 0.000000 23 C 4.748928 8.816444 0.000000 24 C 7.901628 2.537719 9.769577 0.000000 25 C 2.089509 7.695168 5.206668 8.150129 0.000000 26 C 8.987185 3.026209 11.072062 1.400891 9.318073 27 C 8.060029 3.765704 9.716702 1.400689 7.958445 28 C 10.059085 4.407685 12.175700 2.421445 10.187429 29 C 9.237615 4.947431 10.952565 2.421025 8.956139 30 C 10.171740 5.205143 12.121505 2.791804 10.022564 31 C 11.432021 6.619256 13.399809 4.230068 11.138925 32 H 4.765875 4.232262 4.826887 5.696654 5.923058 33 H 3.249379 3.810676 6.102892 4.653960 3.885892 34 H 2.645228 4.401361 5.198967 5.919997 4.133823 35 H 6.318590 4.861583 5.728699 4.850771 6.512838 36 H 5.990259 5.799443 4.330921 6.369510 6.460432 37 H 6.874232 4.682856 5.946826 5.334238 7.537114 38 H 3.781415 5.617807 5.073721 5.606902 3.268598 39 H 4.689490 7.220730 3.373752 7.364303 4.254325 40 H 4.556569 8.503608 2.162432 9.975513 5.801773 41 H 5.647730 9.389082 2.140542 9.793932 5.307459 42 H 1.081178 6.822125 4.874415 8.230916 3.150515 43 H 7.527770 1.079829 9.784347 2.941718 8.479670 44 H 3.133471 8.551497 5.738267 8.770960 1.080345 45 H 9.137136 2.731605 11.314965 2.161207 9.690352 46 H 7.411970 4.026280 8.805471 2.145547 7.192801 47 H 10.936051 5.073622 13.170484 3.406390 11.126882 48 H 9.564418 5.889540 11.106810 3.406161 9.055799 26 27 28 29 30 26 C 0.000000 27 C 2.416417 0.000000 28 C 1.385769 2.791334 0.000000 29 C 2.789837 1.386727 2.427430 0.000000 30 C 2.407592 2.408463 1.399962 1.399012 0.000000 31 C 3.721868 3.723656 2.455508 2.456264 1.438264 32 H 6.806874 6.147373 8.075757 7.526143 8.389498 33 H 5.762760 4.914694 6.854088 6.156024 7.022363 34 H 6.953661 6.381474 8.182381 7.700871 8.510806 35 H 6.169523 4.648219 7.108417 5.830597 6.962710 36 H 7.645501 6.338435 8.700534 7.572241 8.668114 37 H 6.463651 5.536861 7.556668 6.776969 7.692744 38 H 6.948348 5.239673 7.805982 6.326488 7.535090 39 H 8.755013 6.954664 9.641609 8.034778 9.321338 40 H 11.144666 10.220350 12.380409 11.552306 12.566677 41 H 11.174247 9.437478 12.108247 10.519530 11.810390 42 H 9.245776 8.552751 10.397948 9.785362 10.642388 43 H 2.919952 4.302644 4.250609 5.301324 5.279008 44 H 9.945701 8.435575 10.714591 9.324400 10.429819 45 H 1.084697 3.403662 2.134730 3.874397 3.386702 46 H 3.393616 1.083661 3.874891 2.150246 3.396029 47 H 2.150088 3.875452 1.084163 3.407702 2.155588 48 H 3.874054 2.150858 3.407583 1.084253 2.154233 31 32 33 34 35 31 C 0.000000 32 H 9.798688 0.000000 33 H 8.345520 3.347397 0.000000 34 H 9.888457 2.571060 1.783143 0.000000 35 H 8.211400 3.061992 4.243574 4.686390 0.000000 36 H 9.951842 2.507659 4.741223 4.532538 1.778077 37 H 9.005485 2.490615 4.905515 4.830130 1.774974 38 H 8.713595 4.038151 2.545391 3.501297 3.436993 39 H 10.479016 4.282645 4.507559 4.672986 3.452096 40 H 13.932248 4.518308 6.129678 4.705922 6.489764 41 H 12.962740 5.767698 6.575462 6.226404 5.511465 42 H 11.949698 4.670563 3.642329 2.537679 6.701589 43 H 6.621518 5.169619 4.628413 5.163588 5.924035 44 H 11.458017 6.863618 4.774442 5.185435 7.129973 45 H 4.588073 6.828807 5.980652 6.963729 6.624799 46 H 4.603568 5.582539 4.401773 5.879165 3.807766 47 H 2.672182 8.953347 7.754949 9.025682 8.123202 48 H 2.672896 8.061540 6.635480 8.240027 6.060361 36 37 38 39 40 36 H 0.000000 37 H 1.774540 0.000000 38 H 3.949000 4.792574 0.000000 39 H 3.068850 4.619689 2.409906 0.000000 40 H 5.023978 6.230507 5.997810 4.955241 0.000000 41 H 4.459100 6.230249 4.746206 2.504901 4.296003 42 H 6.213127 6.987740 4.589464 5.351146 4.186511 43 H 6.844823 5.660903 6.596147 8.275623 9.340270 44 H 7.145604 8.299660 3.787701 4.618043 6.574781 45 H 7.946851 6.662015 7.474106 9.258023 11.181982 46 H 5.519121 4.945701 4.312156 5.931258 9.458097 47 H 9.682019 8.462494 8.842756 10.701801 13.288424 48 H 7.826401 7.201257 6.414383 8.013951 11.894600 41 42 43 44 45 41 H 0.000000 42 H 6.131828 0.000000 43 H 10.430124 7.470176 0.000000 44 H 5.510838 4.166515 9.339476 0.000000 45 H 11.609548 9.272930 2.273533 10.396917 0.000000 46 H 8.415387 7.973208 4.768933 7.638412 4.293772 47 H 13.161398 11.227717 4.709464 11.664436 2.463670 48 H 10.466923 10.204010 6.320912 9.309127 4.958579 46 47 48 46 H 0.000000 47 H 4.959031 0.000000 48 H 2.487808 4.299416 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902855 0.0618982 0.0598968 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2098278214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.001466 -0.001805 0.000594 Rot= 1.000000 -0.000086 0.000076 -0.000006 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3249 511. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3325 561. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87405246 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000133841 0.000017552 -0.000012356 2 9 0.000234235 0.000052212 0.000038654 3 9 0.000138247 0.000011547 0.000046933 4 8 0.000064945 0.000274162 0.000014919 5 7 0.000150763 0.000159811 -0.000094746 6 7 0.000040366 0.000013740 0.000160288 7 7 0.000309338 -0.000275293 0.000003613 8 7 -0.000030213 -0.000123771 0.000022652 9 7 -0.000160525 -0.000048157 0.000075912 10 6 -0.000010887 -0.000142640 0.000017267 11 6 0.000046642 0.000101017 -0.000238005 12 6 -0.000294125 0.000149082 -0.000077775 13 6 0.000004239 -0.000079973 -0.000153221 14 6 0.000032210 0.000059482 0.000015741 15 6 0.000242921 -0.000100949 -0.000019785 16 6 0.000004922 -0.000009436 -0.000095062 17 6 0.000088883 -0.000075762 0.000165866 18 6 -0.000110090 0.000096067 -0.000183363 19 6 0.000023656 0.000009051 -0.000088390 20 6 -0.000060598 -0.000044902 0.000079407 21 6 0.000007940 0.000425022 -0.000174933 22 6 0.000046605 -0.000069695 0.000035333 23 6 -0.000162088 0.000006414 -0.000096453 24 6 0.000038295 0.000023446 -0.000091167 25 6 -0.000142652 -0.000205049 0.000313036 26 6 -0.000079877 0.000075209 -0.000207705 27 6 -0.000075970 -0.000084242 0.000232175 28 6 -0.000175248 0.000032894 -0.000161538 29 6 0.000115468 -0.000062386 0.000263934 30 6 0.000038371 -0.000005428 0.000014947 31 6 0.000298893 0.000092657 -0.000123958 32 1 -0.000103841 -0.000040111 0.000098710 33 1 0.000035962 -0.000135472 -0.000011918 34 1 -0.000085397 -0.000036318 0.000101993 35 1 -0.000005953 0.000039926 0.000080234 36 1 -0.000101108 0.000044013 -0.000013961 37 1 0.000008870 -0.000024266 0.000006900 38 1 -0.000142830 -0.000110920 0.000036467 39 1 0.000057649 -0.000006232 0.000021559 40 1 0.000018989 0.000015241 -0.000042060 41 1 -0.000007378 0.000004004 0.000049308 42 1 -0.000067307 0.000027139 -0.000021256 43 1 -0.000033803 0.000010329 -0.000051611 44 1 -0.000009431 -0.000000136 0.000041603 45 1 -0.000029028 -0.000040856 0.000037643 46 1 -0.000116926 -0.000044118 0.000029972 47 1 0.000036312 0.000025985 -0.000068939 48 1 0.000054389 0.000000110 0.000023136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425022 RMS 0.000114702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389751 RMS 0.000104847 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.25D-05 DEPred=-4.20D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0122D-01 Trust test= 7.73D-01 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00235 0.00347 0.00551 0.00691 0.00856 Eigenvalues --- 0.01023 0.01099 0.01251 0.01428 0.01504 Eigenvalues --- 0.01576 0.01576 0.01699 0.01741 0.01788 Eigenvalues --- 0.01999 0.02092 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02184 0.02185 0.02192 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02332 0.02389 0.02492 Eigenvalues --- 0.02552 0.02570 0.02633 0.03964 0.04573 Eigenvalues --- 0.04823 0.05203 0.05452 0.05652 0.05728 Eigenvalues --- 0.05789 0.06468 0.07274 0.09171 0.12645 Eigenvalues --- 0.13801 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 0.16177 0.16758 Eigenvalues --- 0.17186 0.18101 0.19252 0.21643 0.22046 Eigenvalues --- 0.22292 0.22499 0.23262 0.23640 0.23805 Eigenvalues --- 0.23943 0.24337 0.24645 0.24826 0.24930 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25528 Eigenvalues --- 0.26199 0.27261 0.28322 0.29138 0.29499 Eigenvalues --- 0.29855 0.31773 0.32762 0.32989 0.34303 Eigenvalues --- 0.34452 0.34557 0.34575 0.34806 0.35204 Eigenvalues --- 0.35367 0.35464 0.35481 0.35482 0.35535 Eigenvalues --- 0.35623 0.35704 0.35806 0.35911 0.36010 Eigenvalues --- 0.36067 0.38313 0.39816 0.41896 0.42472 Eigenvalues --- 0.42981 0.43549 0.45140 0.45709 0.46129 Eigenvalues --- 0.46540 0.46749 0.47317 0.47521 0.47669 Eigenvalues --- 0.47878 0.48103 0.48214 0.49498 0.51918 Eigenvalues --- 0.52723 0.53670 0.54973 0.56748 0.59654 Eigenvalues --- 0.61524 0.65356 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.53006382D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22019 0.28873 0.26625 0.22483 Iteration 1 RMS(Cart)= 0.01409019 RMS(Int)= 0.00005248 Iteration 2 RMS(Cart)= 0.00011675 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30037 -0.00006 0.00105 -0.00150 -0.00045 3.29992 R2 3.24337 0.00009 0.00084 -0.00094 -0.00011 3.24326 R3 2.55619 0.00010 0.00071 -0.00081 -0.00011 2.55609 R4 2.53040 -0.00015 -0.00128 0.00153 0.00025 2.53065 R5 2.65668 -0.00002 -0.00065 0.00060 -0.00006 2.65662 R6 1.83927 -0.00008 0.00001 -0.00009 -0.00007 1.83920 R7 2.54887 -0.00028 0.00011 -0.00059 -0.00048 2.54839 R8 2.73994 -0.00012 -0.00069 0.00079 0.00010 2.74004 R9 2.53692 0.00012 0.00074 -0.00075 -0.00000 2.53692 R10 2.44720 -0.00018 -0.00095 0.00105 0.00011 2.44731 R11 2.60868 -0.00027 -0.00027 -0.00009 -0.00035 2.60833 R12 2.49842 0.00010 0.00005 0.00010 0.00015 2.49857 R13 2.49701 -0.00032 -0.00104 0.00091 -0.00013 2.49688 R14 2.56108 -0.00016 -0.00040 0.00025 -0.00015 2.56093 R15 2.18787 -0.00018 -0.00018 0.00015 -0.00003 2.18784 R16 2.94068 -0.00017 0.00094 -0.00191 -0.00097 2.93971 R17 2.92448 0.00004 0.00019 -0.00022 -0.00003 2.92445 R18 2.89530 -0.00030 -0.00038 0.00017 -0.00021 2.89508 R19 2.89288 -0.00015 0.00005 -0.00040 -0.00036 2.89252 R20 2.84795 -0.00003 -0.00009 -0.00006 -0.00015 2.84780 R21 2.06961 0.00015 0.00039 -0.00023 0.00017 2.06977 R22 2.06527 -0.00000 0.00012 -0.00015 -0.00003 2.06524 R23 2.05973 0.00013 0.00018 -0.00013 0.00005 2.05978 R24 2.63294 -0.00030 -0.00057 0.00059 0.00002 2.63295 R25 2.63740 -0.00025 -0.00008 -0.00025 -0.00033 2.63706 R26 2.06061 -0.00005 -0.00015 0.00017 0.00002 2.06063 R27 2.06425 0.00009 0.00010 -0.00001 0.00009 2.06434 R28 2.06365 0.00003 0.00002 0.00003 0.00005 2.06370 R29 2.61487 -0.00001 -0.00021 0.00029 0.00008 2.61495 R30 2.62999 0.00007 -0.00024 0.00039 0.00015 2.63014 R31 2.04781 0.00002 0.00007 -0.00004 0.00003 2.04784 R32 2.58534 0.00005 -0.00016 0.00031 0.00015 2.58549 R33 2.78747 -0.00007 -0.00001 -0.00016 -0.00017 2.78730 R34 2.62071 -0.00003 0.00022 -0.00038 -0.00017 2.62054 R35 2.04590 -0.00005 -0.00005 -0.00002 -0.00007 2.04583 R36 2.61841 -0.00006 0.00019 -0.00039 -0.00019 2.61821 R37 2.04699 -0.00004 0.00002 -0.00011 -0.00009 2.04689 R38 2.04313 -0.00001 0.00009 -0.00016 -0.00007 2.04306 R39 2.04058 -0.00006 -0.00007 -0.00003 -0.00010 2.04048 R40 2.64730 -0.00016 -0.00048 0.00039 -0.00009 2.64721 R41 2.64692 -0.00032 -0.00006 -0.00045 -0.00051 2.64641 R42 2.04156 -0.00003 -0.00000 -0.00009 -0.00009 2.04147 R43 2.61872 0.00005 -0.00015 0.00029 0.00014 2.61886 R44 2.04978 0.00005 0.00025 -0.00025 0.00000 2.04978 R45 2.62053 0.00013 -0.00013 0.00038 0.00025 2.62078 R46 2.04782 0.00008 0.00013 0.00000 0.00013 2.04795 R47 2.64555 -0.00021 -0.00016 -0.00012 -0.00028 2.64527 R48 2.04877 -0.00001 0.00009 -0.00014 -0.00005 2.04872 R49 2.64375 -0.00014 -0.00016 0.00001 -0.00015 2.64360 R50 2.04894 -0.00002 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3.14042 0.00001 0.00024 -0.00004 0.00021 3.14063 D116 0.00035 0.00000 0.00024 -0.00020 0.00004 0.00039 D117 -0.00138 -0.00000 -0.00022 0.00022 -0.00000 -0.00139 D118 -3.13964 0.00000 -0.00026 0.00042 0.00016 -3.13949 D119 3.13329 -0.00000 -0.00022 0.00011 -0.00011 3.13318 D120 -0.00497 -0.00000 -0.00026 0.00031 0.00005 -0.00492 D121 0.00299 0.00000 0.00017 -0.00018 -0.00002 0.00298 D122 3.14125 -0.00000 0.00020 -0.00038 -0.00018 3.14107 D123 -3.14010 0.00001 0.00017 -0.00002 0.00015 -3.13995 D124 -0.00185 0.00000 0.00021 -0.00022 -0.00001 -0.00186 Item Value Threshold Converged? Maximum Force 0.000390 0.000002 NO RMS Force 0.000105 0.000001 NO Maximum Displacement 0.110287 0.000006 NO RMS Displacement 0.014106 0.000004 NO Predicted change in Energy=-1.266571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743711 -1.577445 2.607747 2 9 0 -3.549664 -0.908988 1.753572 3 9 0 -6.954212 -0.979447 -1.455021 4 8 0 -0.792501 0.284481 -1.240064 5 7 0 -2.172265 2.002756 0.768971 6 7 0 1.561723 -1.046051 0.238934 7 7 0 -1.957212 2.734209 -0.343379 8 7 0 -3.782047 3.483513 0.750259 9 7 0 8.677693 0.825273 -1.712219 10 6 0 -1.507443 -0.192823 -0.127690 11 6 0 -0.871959 -1.553745 0.277312 12 6 0 -1.369650 0.823922 1.030828 13 6 0 -2.981892 -0.404453 -0.485846 14 6 0 -0.778927 -2.497842 -0.923912 15 6 0 0.490957 -1.367309 0.892718 16 6 0 -3.936028 -0.757295 0.466210 17 6 0 -3.434180 -0.253769 -1.797363 18 6 0 2.658233 -0.941534 1.070726 19 6 0 -5.274570 -0.956058 0.177043 20 6 0 -4.769247 -0.444695 -2.141279 21 6 0 -3.270041 2.451850 1.397818 22 6 0 2.401620 -1.190012 2.391456 23 6 0 -5.665295 -0.792494 -1.143413 24 6 0 3.961733 -0.572523 0.487399 25 6 0 -2.945974 3.611316 -0.308597 26 6 0 5.146857 -0.668006 1.228161 27 6 0 4.018035 -0.116660 -0.835548 28 6 0 6.361940 -0.307279 0.667797 29 6 0 5.229110 0.245047 -1.406374 30 6 0 6.404729 0.151882 -0.653876 31 6 0 7.663852 0.524982 -1.240681 32 1 0 -1.528430 -1.988545 1.038644 33 1 0 -0.320603 1.121071 1.105581 34 1 0 -1.698464 0.404267 1.981534 35 1 0 -0.112279 -2.072818 -1.674903 36 1 0 -1.765234 -2.651589 -1.367645 37 1 0 -0.383081 -3.465415 -0.608145 38 1 0 -1.017236 1.224881 -1.351325 39 1 0 -2.710531 0.011426 -2.559166 40 1 0 -5.981579 -1.225257 0.951453 41 1 0 -5.118105 -0.328682 -3.160148 42 1 0 -3.642769 2.004083 2.308557 43 1 0 3.078778 -1.159193 3.231946 44 1 0 -3.060491 4.367989 -1.071076 45 1 0 5.126209 -1.039213 2.247153 46 1 0 3.098904 -0.049038 -1.405718 47 1 0 7.278165 -0.384196 1.242225 48 1 0 5.271258 0.600241 -2.429879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428265 0.000000 3 F 8.724776 4.678779 0.000000 4 O 4.542287 4.241247 6.293679 0.000000 5 N 4.970096 3.368222 6.058604 2.982019 0.000000 6 N 2.561796 5.332841 8.683033 3.082227 4.849621 7 N 5.881709 4.495108 6.324318 2.856880 1.348552 8 N 7.038895 4.511619 5.902872 4.809633 2.187325 9 N 9.347900 12.826833 15.737840 9.497366 11.192156 10 C 3.803616 2.867526 5.661084 1.405823 2.463037 11 C 2.835821 3.124926 6.350166 2.384915 3.818537 12 C 3.566446 2.877117 6.373297 2.404382 1.449969 13 C 4.982605 2.364723 4.129073 2.415969 2.832793 14 C 3.954513 4.167777 6.381360 2.800260 5.006258 15 C 1.746244 4.156652 7.816192 2.987380 4.297139 16 C 5.211410 1.352623 3.584678 3.725376 3.289438 17 C 6.213847 3.612726 3.610322 2.752955 3.642857 18 C 2.536181 6.245425 9.938810 4.330177 5.665122 19 C 6.520288 2.337297 2.342088 4.861694 4.327731 20 C 7.364040 4.107653 2.351804 4.142269 4.604768 21 C 5.814582 3.391163 5.786674 4.218307 1.342478 22 C 1.716259 5.991966 10.117871 5.056133 5.809187 23 C 7.467444 3.589148 1.339163 4.991326 4.865377 24 C 3.982638 7.624794 11.094883 5.130431 6.658624 25 C 7.003005 5.005011 6.201239 4.070983 2.085004 26 C 4.702981 8.715711 12.398884 6.501949 7.804702 27 C 4.971053 8.037500 11.023536 4.844152 6.736930 28 C 6.077929 9.989037 13.501040 7.428065 8.841898 29 C 6.289153 9.401273 12.244798 6.024036 7.912144 30 C 6.758394 10.296174 13.430676 7.222280 8.889042 31 C 8.192616 11.694647 14.696838 8.459773 10.147498 32 H 2.791723 2.400406 6.056051 3.301629 4.051880 33 H 3.266689 3.868833 7.414420 2.534684 2.078299 34 H 3.206797 2.281129 6.430199 3.348703 2.061544 35 H 4.395362 4.992450 6.932233 2.491716 5.179417 36 H 4.822068 3.995353 5.452448 3.095641 5.137483 37 H 3.895646 4.705345 7.076510 3.824744 5.915955 38 H 5.160254 4.539491 6.333837 0.973261 2.536698 39 H 6.415084 4.488988 4.495530 2.343806 3.915561 40 H 6.935191 2.580238 2.607212 5.831688 4.996422 41 H 8.317988 5.190511 2.588869 4.772163 5.436134 42 H 5.670808 2.966928 5.833663 4.865570 2.129016 43 H 2.452977 6.795914 11.075236 6.088503 6.605878 44 H 7.959515 6.005366 6.625975 4.674117 3.125547 45 H 4.430125 8.690878 12.635119 6.995998 8.044024 46 H 4.898048 7.411079 10.096199 3.909183 6.060062 47 H 6.781414 10.852593 14.497931 8.470215 9.758695 48 H 7.114680 9.878649 12.365593 6.187450 8.222270 6 7 8 9 10 6 N 0.000000 7 N 5.197341 0.000000 8 N 7.023836 2.255554 0.000000 9 N 7.612220 10.891233 12.975945 0.000000 10 C 3.206586 2.969230 4.411356 10.357811 0.000000 11 C 2.486369 4.466495 5.836631 10.040608 1.555627 12 C 3.566068 2.425463 3.601639 10.415057 1.547553 13 C 4.645577 3.304764 4.157461 11.788220 1.532012 14 C 2.989740 5.394417 6.899144 10.054461 2.545156 15 C 1.295060 4.933956 6.466014 8.866553 2.532638 16 C 5.510018 4.094111 4.253098 12.897908 2.563078 17 C 5.452821 3.636416 4.536372 12.160142 2.550262 18 C 1.380267 6.067381 7.820546 6.862965 4.398821 19 C 6.837165 4.989366 4.718686 14.191832 3.855727 20 C 6.790303 4.609275 4.976583 13.513590 3.841529 21 C 6.076534 2.198866 1.321291 12.452568 3.525368 22 C 2.315060 6.471341 7.922947 7.764704 4.756181 23 C 7.362402 5.179534 5.041514 14.445138 4.321924 24 C 2.458864 6.830708 8.745664 5.388176 5.516737 25 C 6.504628 1.322186 1.355186 12.035025 4.071064 26 C 3.738272 8.031974 9.858439 4.831409 6.807631 27 C 2.837560 6.638770 8.735978 4.834067 5.571156 28 C 4.875633 8.915235 10.829468 3.508541 7.910316 29 C 4.221812 7.679135 9.815277 3.510403 6.870801 30 C 5.068221 8.757105 10.809337 2.596133 7.937139 31 C 6.472510 9.912150 11.988551 1.157755 9.266426 32 H 3.328194 4.939458 5.924978 10.938454 2.141353 33 H 2.998441 2.716650 4.205826 9.433814 2.157745 34 H 3.971007 3.301636 3.916518 11.022055 2.200416 35 H 2.742135 5.318293 7.086707 9.255481 2.806196 36 H 4.028336 5.485691 6.796509 11.011904 2.765769 37 H 3.217628 6.401823 7.854033 10.085962 3.493550 38 H 3.786434 2.043913 4.142735 9.709871 1.935838 39 H 5.215340 3.590369 4.914858 11.448639 2.720517 40 H 7.578997 5.792192 5.201051 15.039750 4.716817 41 H 7.529175 5.225585 5.622203 13.919489 4.717112 42 H 6.377569 3.225981 2.153231 13.013455 3.914244 43 H 3.357436 7.300871 8.647798 7.728565 5.766667 44 H 7.238288 2.101429 2.149465 12.277901 4.909474 45 H 4.091278 8.433530 10.102117 5.636131 7.096591 46 H 2.462081 5.868504 8.029610 5.655197 4.782517 47 H 5.841434 9.875767 11.727296 3.485718 8.893829 48 H 4.857313 7.820363 10.019424 3.488477 7.202765 11 12 13 14 15 11 C 0.000000 12 C 2.543380 0.000000 13 C 2.520932 2.531507 0.000000 14 C 1.530658 3.899241 3.070380 0.000000 15 C 1.506991 2.877921 3.858525 2.488143 0.000000 16 C 3.171520 3.066812 1.393299 3.863836 4.489123 17 C 3.543895 3.663655 1.395474 3.584571 4.887045 18 C 3.669681 4.397985 5.875575 4.267873 2.215865 19 C 4.444128 4.375578 2.449503 4.878525 5.824313 20 C 4.718944 4.819638 2.436538 4.649737 6.142158 21 C 4.801159 2.529094 3.433611 6.007956 5.383885 22 C 3.913850 4.486615 6.154524 4.776814 2.434806 23 C 5.057078 5.078651 2.789915 5.180057 6.509661 24 C 4.936750 5.537961 7.013514 5.307777 3.583609 25 C 5.596667 3.471083 4.019839 6.511260 6.167849 26 C 6.157499 6.688023 8.311669 6.564650 4.720058 27 C 5.216868 5.778858 7.014563 5.356181 4.122051 28 C 7.350881 7.822333 9.415282 7.637020 5.970150 29 C 6.579778 7.058235 8.287929 6.622138 5.507777 30 C 7.531697 7.983160 9.404595 7.661519 6.298619 31 C 8.915463 9.319511 10.712866 8.973200 7.718975 32 H 1.095277 2.816956 2.635520 2.161658 2.117818 33 H 2.853885 1.092879 3.455766 4.174378 2.626020 34 H 2.724205 1.089987 2.896408 4.208254 3.019531 35 H 2.158169 4.158493 3.525901 1.090436 2.730259 36 H 2.170043 4.241266 2.703229 1.092401 3.442240 37 H 2.162758 4.696591 4.017246 1.092063 2.723708 38 H 3.224023 2.441233 2.695117 3.754749 3.745641 39 H 3.725013 3.917419 2.131959 3.563928 4.905706 40 H 5.164358 5.047309 3.426028 5.674862 6.474362 41 H 5.598810 5.739660 3.423601 5.341767 6.997575 42 H 4.945855 2.862244 3.747865 6.238412 5.518929 43 H 4.949126 5.344734 7.150058 5.826235 3.494584 44 H 6.455599 4.453914 4.808833 7.236493 7.025875 45 H 6.334274 6.866361 8.579831 6.859583 4.840217 46 H 4.567766 5.163990 6.160241 4.611545 3.717800 47 H 8.289958 8.734354 10.404585 8.606763 6.866939 48 H 7.050365 7.491875 8.538335 6.962096 6.145094 16 17 18 19 20 16 C 0.000000 17 C 2.372583 0.000000 18 C 6.624475 6.768785 0.000000 19 C 1.383770 2.789000 7.982998 0.000000 20 C 2.755172 1.391810 8.107483 2.427233 0.000000 21 C 3.407351 4.190048 6.838602 4.137906 4.812774 22 C 6.637740 7.244261 1.368181 7.992637 8.516015 23 C 2.362729 2.386577 8.614276 1.386731 1.385498 24 C 7.899950 7.747339 1.474974 9.249471 9.119007 25 C 4.545909 4.170570 7.351062 5.149671 4.809810 26 C 9.115226 9.108215 2.508556 10.478262 10.475310 27 C 8.085302 7.515278 2.482611 9.385225 8.889818 28 C 10.309767 10.101676 3.779163 11.664910 11.480989 29 C 9.408029 8.686442 3.762101 10.690049 10.049028 30 C 10.440903 9.913438 4.266854 11.761122 11.288313 31 C 11.794699 11.139240 5.705216 13.099855 12.503332 32 H 2.764088 3.832005 4.315717 3.980195 4.795652 33 H 4.124118 4.473436 3.623399 5.451462 5.725745 34 H 2.941449 4.210200 4.649900 4.230272 5.210377 35 H 4.575590 3.789322 4.061283 5.596973 4.955365 36 H 3.415219 2.952893 5.332636 4.192413 3.806966 37 H 4.594735 4.586732 4.293970 5.553383 5.541994 38 H 3.968853 2.868270 4.905992 5.021682 4.181996 39 H 3.353457 1.083670 6.550411 3.872616 2.149647 40 H 2.153771 3.871565 8.645293 1.082608 3.412334 41 H 3.838162 2.167579 8.873969 3.399254 1.083169 42 H 3.332484 4.690415 7.064808 3.996069 5.202549 43 H 7.551048 8.278428 2.212489 8.896748 9.538006 44 H 5.422024 4.693377 8.092104 5.899612 5.217960 45 H 9.239880 9.500279 2.735768 10.605116 10.841210 46 H 7.314097 6.548014 2.668991 8.569883 7.912357 47 H 11.247201 11.135997 4.656587 12.610820 12.513668 48 H 9.747017 8.770067 4.632407 10.974179 10.098857 21 22 23 24 25 21 C 0.000000 22 C 6.813092 0.000000 23 C 4.766641 8.816373 0.000000 24 C 7.891403 2.537849 9.766657 0.000000 25 C 2.088356 7.677226 5.242630 8.115080 0.000000 26 C 8.978110 3.026892 11.069891 1.400844 9.282679 27 C 8.043707 3.765427 9.711767 1.400417 7.916622 28 C 10.045934 4.408442 12.172522 2.421548 10.146230 29 C 9.217865 4.947485 10.946858 2.420959 8.908921 30 C 10.153841 5.205729 12.116806 2.792043 9.976099 31 C 11.411596 6.620024 13.394453 4.230422 11.088852 32 H 4.783233 4.232381 4.827583 5.696567 5.931520 33 H 3.248932 3.795402 6.106180 4.646376 3.885073 34 H 2.646352 4.418195 5.189728 5.935014 4.133539 35 H 6.315513 4.861512 5.723434 4.850155 6.496614 36 H 5.996443 5.799113 4.326314 6.368819 6.460627 37 H 6.882765 4.682908 5.944140 5.333522 7.532481 38 H 3.760102 5.615042 5.071241 5.603722 3.240738 39 H 4.682568 7.217077 3.373614 7.358102 4.252023 40 H 4.590511 8.506049 2.162356 9.975513 5.847654 41 H 5.649934 9.386611 2.140504 9.788131 5.326639 42 H 1.081142 6.836940 4.881348 8.233101 3.149320 43 H 7.530682 1.079776 9.784531 2.942164 8.461137 44 H 3.132241 8.527318 5.781075 8.726346 1.080297 45 H 9.132684 2.732572 11.314300 2.161144 9.660198 46 H 7.394439 4.025737 8.799586 2.145321 7.151392 47 H 10.923920 5.074521 13.167806 3.406457 11.086125 48 H 9.541149 5.889406 11.099680 3.405986 9.004960 26 27 28 29 30 26 C 0.000000 27 C 2.416012 0.000000 28 C 1.385842 2.791106 0.000000 29 C 2.789481 1.386858 2.427046 0.000000 30 C 2.407597 2.408616 1.399814 1.398933 0.000000 31 C 3.722051 3.723952 2.455590 2.456377 1.438379 32 H 6.807290 6.146530 8.076022 7.525383 8.389343 33 H 5.754037 4.911593 6.847498 6.154401 7.018912 34 H 6.969632 6.394191 8.197702 7.713271 8.524719 35 H 6.169261 4.646565 7.107804 5.828811 6.961550 36 H 7.645248 6.336812 8.699987 7.570524 8.667019 37 H 6.463570 5.534952 7.556267 6.775056 7.691639 38 H 6.944985 5.236384 7.802347 6.322970 7.531490 39 H 8.748944 6.947005 9.634553 8.026295 9.313315 40 H 11.145815 10.218348 12.380857 11.549921 12.565597 41 H 11.168789 9.429623 12.101449 10.510459 11.802036 42 H 9.250127 8.548150 10.398495 9.777789 10.637616 43 H 2.921194 4.302741 4.252031 5.301870 5.280197 44 H 9.899914 8.382904 10.661333 9.264370 10.370150 45 H 1.084697 3.403263 2.134743 3.874039 3.386635 46 H 3.393310 1.083729 3.874733 2.150410 3.396191 47 H 2.150167 3.875198 1.084136 3.407294 2.155335 48 H 3.873652 2.150908 3.407165 1.084205 2.154058 31 32 33 34 35 31 C 0.000000 32 H 9.798531 0.000000 33 H 8.343369 3.336620 0.000000 34 H 9.902031 2.577499 1.783144 0.000000 35 H 8.210075 3.062013 4.239743 4.692703 0.000000 36 H 9.950597 2.507176 4.736747 4.534282 1.778101 37 H 9.004250 2.490961 4.896593 4.838503 1.775002 38 H 8.709960 4.037249 2.555868 3.499347 3.434890 39 H 10.470434 4.282696 4.513695 4.668679 3.446290 40 H 13.930778 4.518932 6.129898 4.696965 6.485738 41 H 12.953437 5.768082 6.581357 6.218364 5.505113 42 H 11.942551 4.692993 3.641929 2.539031 6.704733 43 H 6.622971 5.169600 4.612681 5.179767 5.924079 44 H 11.393376 6.870491 4.773604 5.185040 7.109188 45 H 4.588172 6.829784 5.969739 6.980713 6.625150 46 H 4.603856 5.581113 4.401001 5.890137 3.805239 47 H 2.672112 8.953854 7.747631 9.041467 8.122791 48 H 2.672894 8.060287 6.636238 8.250818 6.057863 36 37 38 39 40 36 H 0.000000 37 H 1.774683 0.000000 38 H 3.948011 4.790965 0.000000 39 H 3.066751 4.616485 2.408028 0.000000 40 H 5.018985 6.228470 5.995887 4.955157 0.000000 41 H 4.455414 6.226738 4.743683 2.504649 4.295893 42 H 6.222129 7.003437 4.571139 5.341767 4.211936 43 H 6.844555 5.661222 6.592990 8.271846 9.343184 44 H 7.144237 8.291264 3.759329 4.616982 6.626294 45 H 7.947233 6.662692 7.471084 9.253056 11.184651 46 H 5.516753 4.942872 4.309111 5.923145 9.454889 47 H 9.681712 8.462415 8.839079 10.694912 13.289573 48 H 7.823999 7.198599 6.410820 8.004523 11.890845 41 42 43 44 45 41 H 0.000000 42 H 6.125778 0.000000 43 H 10.427728 7.485864 0.000000 44 H 5.536851 4.165215 9.314309 0.000000 45 H 11.605591 9.282263 2.275123 10.357149 0.000000 46 H 8.406871 7.966260 4.768729 7.586848 4.293470 47 H 13.154903 11.229770 4.711100 11.611306 2.463705 48 H 10.456341 10.192322 6.321300 9.244475 4.958173 46 47 48 46 H 0.000000 47 H 4.958846 0.000000 48 H 2.487888 4.298969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889816 0.0620368 0.0599549 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.0258346785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000832 -0.000974 -0.000389 Rot= 1.000000 0.000004 -0.000037 -0.000089 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3507 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2360 2254. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87405447 A.U. after 9 cycles NFock= 9 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 -0.000117866 -0.000002385 0.000006584 2 9 0.000151727 0.000014530 0.000032878 3 9 0.000229597 0.000047131 0.000070431 4 8 -0.000010086 -0.000201167 0.000019874 5 7 -0.000031248 -0.000490316 0.000184889 6 7 -0.000106127 -0.000121817 0.000220566 7 7 -0.000357530 0.000373980 0.000229809 8 7 0.000423065 -0.000272896 -0.000209163 9 7 -0.000127715 -0.000033703 0.000063176 10 6 0.000127091 0.000051451 -0.000220776 11 6 0.000039069 -0.000041316 -0.000000713 12 6 -0.000048999 0.000064822 -0.000035073 13 6 0.000020843 0.000030075 0.000079209 14 6 -0.000009858 -0.000049146 -0.000076506 15 6 0.000160179 -0.000090109 -0.000103380 16 6 -0.000020375 0.000074740 -0.000011433 17 6 -0.000036420 0.000016544 -0.000014416 18 6 -0.000031733 0.000143400 -0.000013554 19 6 0.000105452 0.000019110 -0.000009898 20 6 0.000055508 -0.000027905 0.000068486 21 6 -0.000024782 0.000127231 0.000069982 22 6 0.000098557 -0.000041773 -0.000003252 23 6 -0.000339358 -0.000061936 -0.000152254 24 6 0.000096899 -0.000036591 0.000016212 25 6 -0.000266097 0.000372346 -0.000216440 26 6 0.000007681 0.000071678 -0.000149740 27 6 -0.000010546 0.000025630 -0.000051795 28 6 -0.000205490 -0.000020920 -0.000022350 29 6 0.000003178 -0.000078656 0.000240024 30 6 0.000069986 0.000034360 -0.000077340 31 6 0.000192255 0.000056171 -0.000079089 32 1 -0.000035043 -0.000047481 0.000085528 33 1 0.000008601 -0.000034486 -0.000036779 34 1 -0.000090250 -0.000042625 0.000042801 35 1 -0.000013356 0.000034955 0.000099649 36 1 -0.000055430 0.000011845 -0.000016296 37 1 -0.000012584 -0.000012332 0.000003467 38 1 0.000136907 0.000167113 -0.000094637 39 1 0.000063680 0.000001974 0.000041031 40 1 -0.000000349 0.000002388 -0.000025571 41 1 -0.000027477 0.000000112 0.000020387 42 1 -0.000006681 -0.000028421 0.000039005 43 1 0.000024737 -0.000000873 -0.000043138 44 1 -0.000011459 0.000032780 -0.000017771 45 1 -0.000032195 -0.000037087 0.000048705 46 1 -0.000068302 -0.000031276 0.000045037 47 1 0.000040590 0.000017060 -0.000036005 48 1 0.000041753 0.000013789 -0.000010363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490316 RMS 0.000120307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565180 RMS 0.000107341 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= -2.01D-06 DEPred=-1.27D-05 R= 1.59D-01 Trust test= 1.59D-01 RLast= 5.03D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00284 0.00372 0.00654 0.00691 0.00917 Eigenvalues --- 0.01026 0.01099 0.01252 0.01491 0.01559 Eigenvalues --- 0.01576 0.01578 0.01703 0.01741 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02164 0.02184 0.02185 0.02193 0.02203 Eigenvalues --- 0.02209 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02329 0.02398 0.02491 Eigenvalues --- 0.02551 0.02570 0.02657 0.03968 0.04736 Eigenvalues --- 0.04990 0.05447 0.05611 0.05654 0.05730 Eigenvalues --- 0.05976 0.06499 0.07285 0.09175 0.12598 Eigenvalues --- 0.14162 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16052 0.16193 0.16800 Eigenvalues --- 0.17175 0.18199 0.19679 0.21600 0.22074 Eigenvalues --- 0.22366 0.22574 0.23178 0.23630 0.23859 Eigenvalues --- 0.24037 0.24154 0.24691 0.24836 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25280 0.25436 Eigenvalues --- 0.26599 0.28049 0.28945 0.29154 0.29508 Eigenvalues --- 0.30103 0.31748 0.32915 0.33918 0.34302 Eigenvalues --- 0.34454 0.34567 0.34589 0.34861 0.35175 Eigenvalues --- 0.35369 0.35456 0.35481 0.35512 0.35543 Eigenvalues --- 0.35615 0.35698 0.35824 0.35968 0.36049 Eigenvalues --- 0.36784 0.38803 0.39780 0.41890 0.42480 Eigenvalues --- 0.42987 0.43635 0.45078 0.45887 0.45943 Eigenvalues --- 0.46554 0.46873 0.47394 0.47524 0.47629 Eigenvalues --- 0.47946 0.48203 0.48418 0.49327 0.52480 Eigenvalues --- 0.53005 0.53642 0.54783 0.56864 0.59614 Eigenvalues --- 0.61845 0.65526 1.29578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.58270818D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25400 0.43761 0.21946 0.11169 -0.02276 Iteration 1 RMS(Cart)= 0.01058467 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29992 0.00002 0.00046 -0.00040 0.00006 3.29998 R2 3.24326 0.00015 0.00014 0.00014 0.00029 3.24355 R3 2.55609 0.00007 0.00011 0.00003 0.00014 2.55623 R4 2.53065 -0.00024 -0.00027 -0.00003 -0.00030 2.53035 R5 2.65662 0.00011 0.00020 -0.00022 -0.00002 2.65660 R6 1.83920 0.00014 0.00006 0.00001 0.00007 1.83927 R7 2.54839 0.00033 0.00057 -0.00046 0.00011 2.54851 R8 2.74004 0.00024 -0.00016 0.00029 0.00013 2.74017 R9 2.53692 -0.00001 -0.00005 0.00016 0.00011 2.53703 R10 2.44731 -0.00022 -0.00010 -0.00015 -0.00025 2.44706 R11 2.60833 -0.00008 0.00041 -0.00062 -0.00021 2.60811 R12 2.49857 0.00004 -0.00019 0.00026 0.00008 2.49864 R13 2.49688 0.00002 0.00021 -0.00042 -0.00021 2.49667 R14 2.56093 -0.00026 0.00021 -0.00050 -0.00029 2.56064 R15 2.18784 -0.00015 0.00003 -0.00012 -0.00008 2.18776 R16 2.93971 0.00023 0.00117 -0.00098 0.00019 2.93990 R17 2.92445 0.00006 0.00013 -0.00001 0.00012 2.92457 R18 2.89508 -0.00023 0.00004 -0.00048 -0.00044 2.89464 R19 2.89252 -0.00001 0.00036 -0.00048 -0.00012 2.89241 R20 2.84780 0.00004 0.00023 -0.00024 -0.00001 2.84780 R21 2.06977 0.00010 -0.00016 0.00039 0.00023 2.07001 R22 2.06524 -0.00000 0.00003 -0.00002 0.00001 2.06525 R23 2.05978 0.00008 -0.00001 0.00014 0.00013 2.05991 R24 2.63295 -0.00018 -0.00016 -0.00010 -0.00026 2.63269 R25 2.63706 -0.00008 0.00034 -0.00052 -0.00018 2.63688 R26 2.06063 -0.00007 -0.00006 -0.00003 -0.00009 2.06053 R27 2.06434 0.00005 -0.00006 0.00017 0.00011 2.06445 R28 2.06370 0.00001 -0.00005 0.00008 0.00003 2.06373 R29 2.61495 -0.00003 -0.00011 0.00006 -0.00004 2.61491 R30 2.63014 0.00002 -0.00014 0.00016 0.00002 2.63016 R31 2.04784 0.00001 -0.00003 0.00007 0.00004 2.04787 R32 2.58549 -0.00003 -0.00017 0.00016 -0.00000 2.58549 R33 2.78730 0.00001 0.00021 -0.00026 -0.00004 2.78725 R34 2.62054 0.00005 0.00021 -0.00017 0.00004 2.62058 R35 2.04583 -0.00002 0.00008 -0.00012 -0.00005 2.04579 R36 2.61821 0.00001 0.00024 -0.00025 -0.00001 2.61820 R37 2.04689 -0.00001 0.00010 -0.00014 -0.00004 2.04686 R38 2.04306 0.00004 0.00008 -0.00004 0.00004 2.04310 R39 2.04048 -0.00002 0.00011 -0.00017 -0.00006 2.04042 R40 2.64721 -0.00011 0.00010 -0.00030 -0.00020 2.64701 R41 2.64641 -0.00007 0.00058 -0.00080 -0.00022 2.64619 R42 2.04147 0.00004 0.00012 -0.00011 0.00002 2.04148 R43 2.61886 -0.00004 -0.00016 0.00014 -0.00002 2.61884 R44 2.04978 0.00006 0.00001 0.00010 0.00011 2.04989 R45 2.62078 0.00002 -0.00027 0.00034 0.00007 2.62085 R46 2.04795 0.00003 -0.00015 0.00024 0.00009 2.04804 R47 2.64527 -0.00005 0.00031 -0.00047 -0.00015 2.64511 R48 2.04872 0.00001 0.00006 -0.00004 0.00002 2.04874 R49 2.64360 -0.00007 0.00016 -0.00029 -0.00013 2.64347 R50 2.04885 0.00002 0.00010 -0.00009 0.00001 2.04886 R51 2.71814 0.00007 -0.00024 0.00039 0.00015 2.71830 A1 1.55968 -0.00002 0.00020 -0.00032 -0.00012 1.55956 A2 1.87662 0.00031 0.00128 -0.00081 0.00046 1.87708 A3 2.09632 0.00057 0.00046 0.00009 0.00056 2.09687 A4 1.91275 -0.00035 -0.00020 -0.00025 -0.00045 1.91230 A5 2.26532 -0.00021 -0.00007 0.00004 -0.00003 2.26529 A6 1.95130 0.00014 0.00038 -0.00018 0.00021 1.95151 A7 1.79144 0.00036 0.00119 -0.00080 0.00040 1.79184 A8 1.79004 0.00035 0.00164 -0.00138 0.00026 1.79031 A9 1.87054 -0.00010 0.00108 -0.00084 0.00024 1.87078 A10 1.90075 0.00017 0.00133 -0.00066 0.00067 1.90142 A11 1.92983 0.00013 0.00004 0.00040 0.00044 1.93027 A12 1.92144 0.00014 -0.00060 0.00089 0.00030 1.92174 A13 1.91046 -0.00004 -0.00047 -0.00043 -0.00089 1.90957 A14 1.92993 -0.00029 -0.00131 0.00060 -0.00071 1.92922 A15 1.93918 -0.00012 0.00032 -0.00081 -0.00049 1.93869 A16 1.94716 0.00015 0.00050 -0.00012 0.00038 1.94753 A17 1.85815 0.00000 -0.00042 0.00041 -0.00001 1.85814 A18 1.91964 -0.00001 0.00027 -0.00033 -0.00006 1.91959 A19 1.91461 0.00003 -0.00030 0.00031 0.00001 1.91461 A20 1.88317 -0.00004 -0.00043 0.00062 0.00019 1.88336 A21 1.92801 0.00035 0.00032 0.00030 0.00062 1.92863 A22 1.89931 0.00007 0.00041 0.00033 0.00073 1.90004 A23 1.87921 -0.00027 -0.00059 -0.00015 -0.00074 1.87847 A24 1.89158 -0.00010 0.00068 -0.00089 -0.00021 1.89137 A25 1.95319 -0.00013 -0.00077 0.00032 -0.00046 1.95273 A26 1.91197 0.00008 -0.00002 0.00012 0.00009 1.91206 A27 2.13449 -0.00029 -0.00036 -0.00010 -0.00046 2.13402 A28 2.11383 0.00018 0.00030 -0.00001 0.00029 2.11412 A29 2.03487 0.00010 0.00006 0.00011 0.00017 2.03504 A30 1.91477 -0.00012 -0.00005 -0.00053 -0.00058 1.91419 A31 1.92912 -0.00001 0.00016 -0.00024 -0.00007 1.92905 A32 1.91941 0.00002 -0.00009 0.00024 0.00015 1.91956 A33 1.90402 0.00006 0.00005 0.00015 0.00020 1.90422 A34 1.89956 0.00004 0.00004 0.00010 0.00015 1.89971 A35 1.89655 0.00001 -0.00012 0.00028 0.00016 1.89672 A36 1.98885 -0.00003 -0.00044 0.00044 -0.00000 1.98885 A37 2.11424 0.00010 0.00024 0.00002 0.00026 2.11450 A38 2.18010 -0.00007 0.00020 -0.00047 -0.00026 2.17983 A39 2.07503 -0.00017 -0.00019 -0.00016 -0.00035 2.07468 A40 2.04776 0.00019 0.00012 0.00029 0.00041 2.04817 A41 2.16037 -0.00002 0.00006 -0.00012 -0.00006 2.16031 A42 2.12742 -0.00006 -0.00010 -0.00004 -0.00014 2.12728 A43 2.06086 -0.00005 -0.00021 -0.00008 -0.00029 2.06057 A44 2.09487 0.00011 0.00031 0.00012 0.00043 2.09530 A45 2.00312 -0.00004 -0.00012 0.00003 -0.00009 2.00303 A46 2.07451 -0.00006 0.00039 -0.00067 -0.00028 2.07423 A47 2.20552 0.00010 -0.00027 0.00064 0.00037 2.20589 A48 2.04271 0.00002 0.00001 0.00007 0.00007 2.04278 A49 2.11525 0.00001 0.00002 0.00003 0.00005 2.11530 A50 2.12522 -0.00003 -0.00003 -0.00009 -0.00012 2.12510 A51 2.06785 0.00002 0.00006 0.00006 0.00012 2.06797 A52 2.12549 0.00002 0.00010 -0.00000 0.00010 2.12559 A53 2.08985 -0.00004 -0.00016 -0.00005 -0.00022 2.08963 A54 1.92676 0.00001 -0.00088 0.00104 0.00016 1.92692 A55 2.13881 -0.00002 0.00004 -0.00005 -0.00002 2.13879 A56 2.21759 0.00000 0.00085 -0.00098 -0.00013 2.21746 A57 1.92179 -0.00004 -0.00002 0.00003 0.00000 1.92180 A58 2.11082 0.00007 0.00029 -0.00013 0.00016 2.11098 A59 2.25053 -0.00002 -0.00026 0.00009 -0.00017 2.25037 A60 2.06723 0.00001 0.00009 -0.00005 0.00004 2.06727 A61 2.08280 0.00005 -0.00000 0.00013 0.00013 2.08293 A62 2.13316 -0.00006 -0.00009 -0.00008 -0.00017 2.13299 A63 2.11937 0.00007 -0.00049 0.00083 0.00033 2.11970 A64 2.08354 -0.00007 0.00030 -0.00058 -0.00028 2.08327 A65 2.08027 -0.00001 0.00020 -0.00025 -0.00005 2.08022 A66 2.00353 -0.00037 -0.00174 0.00140 -0.00034 2.00319 A67 2.12393 0.00020 0.00074 -0.00051 0.00023 2.12416 A68 2.15571 0.00018 0.00100 -0.00089 0.00011 2.15582 A69 2.10622 0.00002 -0.00013 0.00018 0.00005 2.10627 A70 2.09901 -0.00004 0.00003 -0.00021 -0.00018 2.09883 A71 2.07787 0.00003 0.00009 0.00003 0.00012 2.07800 A72 2.10463 -0.00004 -0.00009 -0.00005 -0.00013 2.10449 A73 2.07513 -0.00006 0.00008 -0.00044 -0.00035 2.07478 A74 2.10342 0.00011 0.00000 0.00049 0.00049 2.10391 A75 2.08743 0.00007 -0.00010 0.00031 0.00020 2.08764 A76 2.10398 0.00002 -0.00007 0.00027 0.00020 2.10417 A77 2.09175 -0.00009 0.00018 -0.00057 -0.00040 2.09135 A78 2.08873 0.00010 -0.00017 0.00052 0.00035 2.08907 A79 2.10359 -0.00000 0.00005 -0.00001 0.00004 2.10364 A80 2.09087 -0.00009 0.00012 -0.00051 -0.00039 2.09047 A81 2.09906 -0.00012 0.00029 -0.00071 -0.00041 2.09865 A82 2.09097 0.00004 -0.00016 0.00032 0.00015 2.09112 A83 2.09315 0.00008 -0.00013 0.00039 0.00026 2.09341 A84 3.14086 -0.00000 -0.00002 -0.00010 -0.00012 3.14075 A85 3.14139 -0.00000 -0.00011 0.00009 -0.00001 3.14137 D1 0.00665 -0.00000 -0.00009 -0.00035 -0.00044 0.00621 D2 -3.13417 0.00001 -0.00118 0.00185 0.00068 -3.13349 D3 -0.00733 0.00002 0.00050 0.00020 0.00071 -0.00662 D4 3.12528 0.00000 0.00068 -0.00059 0.00009 3.12537 D5 -2.88172 -0.00003 0.00157 -0.00112 0.00045 -2.88127 D6 -0.80356 0.00017 0.00220 -0.00089 0.00131 -0.80226 D7 1.32034 0.00001 0.00146 -0.00032 0.00114 1.32148 D8 3.02888 -0.00004 0.00069 -0.00122 -0.00053 3.02834 D9 0.01590 -0.00005 -0.00073 -0.00031 -0.00103 0.01486 D10 -1.02263 -0.00010 -0.00379 0.00310 -0.00069 -1.02332 D11 1.05201 0.00003 -0.00252 0.00239 -0.00013 1.05188 D12 3.12299 0.00002 -0.00265 0.00262 -0.00003 3.12296 D13 1.96105 -0.00008 -0.00204 0.00195 -0.00010 1.96095 D14 -2.24750 0.00005 -0.00077 0.00124 0.00047 -2.24703 D15 -0.17651 0.00003 -0.00091 0.00147 0.00056 -0.17595 D16 -0.02200 0.00006 0.00082 0.00035 0.00117 -0.02083 D17 3.12576 0.00004 0.00087 -0.00071 0.00016 3.12593 D18 -3.01869 -0.00002 -0.00083 0.00138 0.00055 -3.01814 D19 0.12908 -0.00004 -0.00078 0.00032 -0.00046 0.12862 D20 -0.00393 -0.00002 -0.00035 0.00038 0.00004 -0.00389 D21 3.13686 -0.00003 0.00078 -0.00191 -0.00113 3.13572 D22 -0.00199 0.00003 0.00077 -0.00023 0.00054 -0.00145 D23 -3.13431 0.00001 -0.00011 0.00024 0.00013 -3.13418 D24 -0.00517 0.00003 0.00045 0.00015 0.00060 -0.00457 D25 3.13118 0.00001 0.00040 -0.00020 0.00019 3.13137 D26 0.01736 -0.00003 -0.00048 -0.00024 -0.00073 0.01663 D27 -3.13076 -0.00001 -0.00054 0.00088 0.00034 -3.13042 D28 -0.00744 0.00001 0.00000 0.00006 0.00006 -0.00738 D29 3.13950 0.00002 0.00006 0.00041 0.00048 3.13998 D30 -0.90751 0.00001 -0.00331 -0.00218 -0.00549 -0.91299 D31 1.24149 0.00001 -0.00237 -0.00328 -0.00565 1.23584 D32 -2.99136 0.00005 -0.00286 -0.00235 -0.00522 -2.99658 D33 -2.97228 -0.00021 -0.00521 -0.00138 -0.00659 -2.97887 D34 -0.82328 -0.00020 -0.00426 -0.00249 -0.00675 -0.83003 D35 1.22705 -0.00017 -0.00476 -0.00156 -0.00632 1.22073 D36 1.18603 0.00009 -0.00289 -0.00243 -0.00532 1.18071 D37 -2.94815 0.00009 -0.00195 -0.00354 -0.00548 -2.95363 D38 -0.89782 0.00013 -0.00244 -0.00261 -0.00505 -0.90287 D39 1.28402 0.00026 0.00795 0.00120 0.00916 1.29317 D40 -0.79531 0.00002 0.00685 0.00117 0.00803 -0.78729 D41 -2.90555 0.00007 0.00692 0.00142 0.00834 -2.89721 D42 -2.95308 0.00031 0.00970 0.00031 0.01001 -2.94307 D43 1.25077 0.00008 0.00860 0.00028 0.00888 1.25966 D44 -0.85946 0.00013 0.00866 0.00053 0.00919 -0.85027 D45 -0.83983 0.00017 0.00787 0.00076 0.00863 -0.83120 D46 -2.91916 -0.00007 0.00677 0.00073 0.00750 -2.91166 D47 1.25379 -0.00002 0.00683 0.00098 0.00781 1.26160 D48 -3.03840 -0.00003 0.00195 0.00042 0.00237 -3.03603 D49 0.10606 -0.00004 0.00055 0.00227 0.00281 0.10888 D50 1.18797 0.00004 0.00089 0.00147 0.00236 1.19033 D51 -1.95076 0.00003 -0.00051 0.00332 0.00281 -1.94795 D52 -0.93178 0.00008 0.00278 0.00024 0.00303 -0.92876 D53 2.21268 0.00007 0.00138 0.00209 0.00347 2.21615 D54 1.10815 0.00006 0.00217 -0.00071 0.00146 1.10961 D55 -0.99221 0.00007 0.00203 -0.00041 0.00163 -0.99058 D56 -3.08627 0.00005 0.00214 -0.00076 0.00137 -3.08490 D57 -1.05658 -0.00004 0.00111 0.00025 0.00136 -1.05521 D58 3.12625 -0.00003 0.00098 0.00055 0.00153 3.12778 D59 1.03219 -0.00004 0.00108 0.00020 0.00128 1.03346 D60 -3.12525 0.00000 0.00166 -0.00050 0.00116 -3.12409 D61 1.05757 0.00001 0.00152 -0.00020 0.00133 1.05890 D62 -1.03649 -0.00000 0.00162 -0.00055 0.00107 -1.03542 D63 1.86397 0.00004 0.00068 -0.00060 0.00008 1.86405 D64 -1.27676 0.00005 -0.00053 0.00186 0.00133 -1.27543 D65 -2.25913 -0.00002 0.00163 -0.00196 -0.00033 -2.25945 D66 0.88333 -0.00001 0.00043 0.00049 0.00092 0.88425 D67 -0.17120 -0.00002 0.00117 -0.00140 -0.00023 -0.17144 D68 2.97125 -0.00001 -0.00004 0.00105 0.00101 2.97226 D69 0.00859 -0.00001 0.00006 -0.00008 -0.00001 0.00857 D70 -3.14153 0.00000 -0.00044 0.00074 0.00030 -3.14122 D71 -3.13575 0.00000 0.00141 -0.00185 -0.00044 -3.13620 D72 -0.00268 0.00001 0.00091 -0.00103 -0.00013 -0.00281 D73 3.13928 -0.00001 0.00022 -0.00059 -0.00037 3.13891 D74 0.00698 0.00000 0.00004 -0.00027 -0.00024 0.00674 D75 0.00040 -0.00001 -0.00110 0.00116 0.00005 0.00045 D76 -3.13190 -0.00000 -0.00129 0.00148 0.00019 -3.13172 D77 3.13615 0.00000 -0.00064 0.00102 0.00038 3.13653 D78 -0.00336 0.00000 -0.00046 0.00080 0.00034 -0.00302 D79 0.00296 -0.00000 -0.00015 0.00022 0.00007 0.00303 D80 -3.13655 -0.00000 0.00004 -0.00001 0.00003 -3.13652 D81 0.00141 0.00001 0.00055 -0.00048 0.00007 0.00148 D82 -3.13999 0.00000 0.00023 -0.00033 -0.00010 -3.14009 D83 3.13354 -0.00000 0.00074 -0.00081 -0.00007 3.13347 D84 -0.00787 -0.00001 0.00042 -0.00066 -0.00023 -0.00810 D85 0.00692 -0.00004 -0.00082 -0.00004 -0.00086 0.00606 D86 -3.12476 -0.00002 -0.00102 0.00084 -0.00018 -3.12494 D87 3.13843 -0.00001 0.00013 -0.00055 -0.00042 3.13802 D88 0.00675 0.00001 -0.00007 0.00033 0.00026 0.00701 D89 -2.95192 0.00001 0.00059 -0.00051 0.00009 -2.95184 D90 0.18960 0.00001 0.00099 -0.00080 0.00019 0.18979 D91 0.20012 -0.00002 -0.00039 0.00002 -0.00037 0.19975 D92 -2.94154 -0.00001 0.00001 -0.00027 -0.00027 -2.94181 D93 3.14036 0.00001 0.00032 -0.00025 0.00007 3.14043 D94 -0.00096 -0.00000 -0.00047 0.00053 0.00006 -0.00089 D95 -0.00333 0.00001 0.00014 -0.00002 0.00012 -0.00322 D96 3.13854 -0.00000 -0.00065 0.00075 0.00011 3.13865 D97 3.14074 -0.00001 -0.00052 0.00038 -0.00014 3.14060 D98 -0.00113 -0.00000 0.00027 -0.00040 -0.00013 -0.00126 D99 -0.00103 -0.00000 -0.00021 0.00023 0.00002 -0.00101 D100 3.14028 0.00001 0.00058 -0.00055 0.00003 3.14031 D101 -3.13283 0.00001 0.00026 -0.00006 0.00019 -3.13264 D102 0.02307 0.00001 0.00012 0.00022 0.00034 0.02341 D103 0.00884 0.00000 -0.00014 0.00023 0.00008 0.00892 D104 -3.11845 0.00000 -0.00028 0.00051 0.00023 -3.11822 D105 3.13445 -0.00001 -0.00022 0.00001 -0.00021 3.13424 D106 -0.00485 -0.00001 -0.00011 -0.00018 -0.00029 -0.00513 D107 -0.00721 -0.00000 0.00017 -0.00028 -0.00011 -0.00732 D108 3.13668 -0.00000 0.00028 -0.00046 -0.00018 3.13649 D109 -0.00457 0.00000 0.00006 -0.00006 0.00000 -0.00457 D110 -3.13909 -0.00000 -0.00007 0.00009 0.00002 -3.13907 D111 3.12289 -0.00000 0.00020 -0.00034 -0.00014 3.12274 D112 -0.01163 -0.00000 0.00007 -0.00019 -0.00013 -0.01176 D113 0.00137 0.00000 -0.00011 0.00016 0.00004 0.00142 D114 -3.13887 0.00000 0.00008 -0.00007 0.00001 -3.13885 D115 3.14063 0.00000 -0.00023 0.00034 0.00012 3.14075 D116 0.00039 0.00000 -0.00003 0.00012 0.00009 0.00048 D117 -0.00139 -0.00000 -0.00000 -0.00007 -0.00007 -0.00146 D118 -3.13949 -0.00000 -0.00019 0.00013 -0.00006 -3.13955 D119 3.13318 -0.00000 0.00013 -0.00021 -0.00008 3.13310 D120 -0.00492 -0.00000 -0.00007 -0.00001 -0.00007 -0.00499 D121 0.00298 0.00000 0.00003 0.00002 0.00005 0.00303 D122 3.14107 0.00000 0.00022 -0.00018 0.00004 3.14111 D123 -3.13995 0.00000 -0.00016 0.00024 0.00008 -3.13988 D124 -0.00186 0.00000 0.00003 0.00004 0.00007 -0.00179 Item Value Threshold Converged? Maximum Force 0.000565 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.058945 0.000006 NO RMS Displacement 0.010581 0.000004 NO Predicted change in Energy=-7.831706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747077 -1.571030 2.612574 2 9 0 -3.552267 -0.897701 1.750016 3 9 0 -6.944770 -0.977896 -1.471431 4 8 0 -0.784009 0.288918 -1.234348 5 7 0 -2.183133 2.002548 0.775161 6 7 0 1.563625 -1.046041 0.241912 7 7 0 -1.975001 2.737806 -0.336069 8 7 0 -3.803901 3.471438 0.760688 9 7 0 8.678232 0.814341 -1.723392 10 6 0 -1.503694 -0.187896 -0.124839 11 6 0 -0.870665 -1.549149 0.283275 12 6 0 -1.371803 0.829009 1.034308 13 6 0 -2.976458 -0.400050 -0.488573 14 6 0 -0.780572 -2.495923 -0.915986 15 6 0 0.493129 -1.364472 0.897256 16 6 0 -3.934186 -0.749808 0.460809 17 6 0 -3.423386 -0.253612 -1.802306 18 6 0 2.661047 -0.940966 1.072241 19 6 0 -5.271575 -0.949421 0.167033 20 6 0 -4.757107 -0.445655 -2.150834 21 6 0 -3.283140 2.443079 1.406291 22 6 0 2.405546 -1.186793 2.393682 23 6 0 -5.657201 -0.790113 -1.155460 24 6 0 3.964149 -0.574691 0.486367 25 6 0 -2.970453 3.607280 -0.299038 26 6 0 5.150317 -0.669750 1.225309 27 6 0 4.018766 -0.121702 -0.837514 28 6 0 6.364827 -0.311305 0.662271 29 6 0 5.229378 0.237701 -1.410859 30 6 0 6.406203 0.145142 -0.660301 31 6 0 7.664826 0.515944 -1.249827 32 1 0 -1.527780 -1.980858 1.045986 33 1 0 -0.324602 1.132754 1.108477 34 1 0 -1.697178 0.406061 1.984818 35 1 0 -0.112380 -2.074110 -1.667343 36 1 0 -1.767378 -2.647169 -1.359609 37 1 0 -0.387848 -3.464185 -0.598386 38 1 0 -1.007298 1.229563 -1.346782 39 1 0 -2.696379 0.008982 -2.561836 40 1 0 -5.981655 -1.216112 0.939463 41 1 0 -5.102074 -0.332907 -3.171373 42 1 0 -3.651526 1.991228 2.316804 43 1 0 3.083731 -1.155146 3.233273 44 1 0 -3.091683 4.364303 -1.060143 45 1 0 5.130840 -1.039030 2.245084 46 1 0 3.098570 -0.054663 -1.406126 47 1 0 7.282018 -0.387859 1.235218 48 1 0 5.270420 0.590736 -2.435161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436411 0.000000 3 F 8.728999 4.679021 0.000000 4 O 4.538991 4.240017 6.294125 0.000000 5 N 4.973196 3.352062 6.050076 2.988679 0.000000 6 N 2.561719 5.335610 8.679457 3.077798 4.859675 7 N 5.888147 4.478440 6.308256 2.867476 1.348612 8 N 7.040409 4.486810 5.885914 4.819579 2.187404 9 N 9.348466 12.828903 15.727486 9.489428 11.208204 10 C 3.804269 2.866280 5.660630 1.405812 2.463672 11 C 2.836054 3.125172 6.348234 2.385200 3.818256 12 C 3.569420 2.871966 6.371939 2.404995 1.450037 13 C 4.985281 2.364423 4.128852 2.416131 2.828226 14 C 3.954728 4.164634 6.372619 2.802981 5.006336 15 C 1.746274 4.160566 7.815528 2.984713 4.302803 16 C 5.217157 1.352697 3.584577 3.725067 3.277266 17 C 6.214461 3.612541 3.610293 2.753766 3.643051 18 C 2.536314 6.250322 9.936970 4.324509 5.676144 19 C 6.526197 2.337634 2.341999 4.861646 4.315370 20 C 7.365635 4.107630 2.351752 4.143073 4.602227 21 C 5.814709 3.369182 5.778572 4.225995 1.342538 22 C 1.716412 5.999451 10.119839 5.051097 5.817858 23 C 7.471459 3.589445 1.339005 4.991847 4.857510 24 C 3.982838 7.628738 11.090539 5.123639 6.671928 25 C 7.008025 4.983170 6.180093 4.082508 2.085412 26 C 4.703757 8.721367 12.395907 6.495012 7.818139 27 C 4.970675 8.038534 11.015174 4.836604 6.751053 28 C 6.078627 9.993788 13.496015 7.420464 8.856313 29 C 6.288922 9.401998 12.234837 6.016195 7.927085 30 C 6.758895 10.298945 13.422654 7.214523 8.904336 31 C 8.193220 11.697035 14.687443 8.451899 10.163310 32 H 2.792335 2.401548 6.056988 3.302272 4.046030 33 H 3.274332 3.866800 7.411977 2.532181 2.078889 34 H 3.205831 2.279535 6.434144 3.348227 2.061114 35 H 4.394252 4.989500 6.922545 2.494488 5.183916 36 H 4.822737 3.989516 5.440990 3.098921 5.133222 37 H 3.896454 4.702699 7.066617 3.827163 5.915644 38 H 5.157291 4.537871 6.335771 0.973299 2.546121 39 H 6.413139 4.488506 4.495747 2.344728 3.920877 40 H 6.942701 2.580757 2.607058 5.831475 4.981520 41 H 8.318628 5.190469 2.588695 4.773303 5.435964 42 H 5.667881 2.945676 5.831971 4.871467 2.129078 43 H 2.453197 6.804616 11.078650 6.083121 6.614620 44 H 7.965746 5.983128 6.599586 4.686627 3.125970 45 H 4.431190 8.698357 12.634737 6.989659 8.056430 46 H 4.896820 7.409830 10.085897 3.901535 6.073427 47 H 6.782511 10.858485 14.493985 8.462717 9.773166 48 H 7.114316 9.877802 12.353148 6.179738 8.237404 6 7 8 9 10 6 N 0.000000 7 N 5.212814 0.000000 8 N 7.034705 2.255208 0.000000 9 N 7.611903 10.914017 13.001325 0.000000 10 C 3.206144 2.970939 4.412010 10.355262 0.000000 11 C 2.486081 4.470025 5.834217 10.039633 1.555729 12 C 3.572175 2.425961 3.601722 10.421532 1.547615 13 C 4.643626 3.297318 4.151353 11.782670 1.531779 14 C 2.989672 5.399526 6.896459 10.053791 2.544761 15 C 1.294926 4.943829 6.470637 8.866280 2.533044 16 C 5.510136 4.078832 4.233889 12.895363 2.562425 17 C 5.447664 3.632664 4.537590 12.148906 2.550183 18 C 1.380154 6.083555 7.833385 6.863176 4.398316 19 C 6.836293 4.971534 4.695795 14.187378 3.855132 20 C 6.785083 4.600860 4.972844 13.501061 3.841327 21 C 6.084477 2.198615 1.321180 12.470851 3.526020 22 C 2.314899 6.484073 7.932402 7.765399 4.756353 23 C 7.359244 5.164901 5.026645 14.436116 4.321628 24 C 2.458545 6.850003 8.762933 5.388416 5.515477 25 C 6.519500 1.322226 1.355030 12.063215 4.072479 26 C 3.738051 8.051056 9.876403 4.831516 6.806684 27 C 2.836773 6.659841 8.755514 4.834416 5.568649 28 C 4.875252 8.935687 10.849970 3.508605 7.908754 29 C 4.221065 7.701219 9.837316 3.510667 6.867986 30 C 5.067886 8.779044 10.831882 2.596171 7.934992 31 C 6.472229 9.934682 12.012860 1.157711 9.264057 32 H 3.328243 4.937193 5.915205 10.938248 2.141524 33 H 3.010561 2.717853 4.206652 9.443087 2.157647 34 H 3.972299 3.301626 3.915777 11.025727 2.200198 35 H 2.740652 5.328807 7.090540 9.253170 2.805865 36 H 4.027910 5.485316 6.788257 11.010229 2.764455 37 H 3.218970 6.407227 7.849800 10.087875 3.493341 38 H 3.783115 2.057374 4.157935 9.701739 1.936166 39 H 5.207850 3.594566 4.924873 11.433869 2.720333 40 H 7.579363 5.771804 5.171818 15.037481 4.716154 41 H 7.522673 5.219848 5.623113 13.903585 4.717069 42 H 6.381847 3.225810 2.153076 13.028092 3.914509 43 H 3.357211 7.313415 8.657853 7.729544 5.766884 44 H 7.255278 2.101608 2.149392 12.311500 4.911112 45 H 4.091182 8.451025 10.118169 5.636291 7.096337 46 H 2.460674 5.889315 8.048141 5.655833 4.779151 47 H 5.841223 9.896016 11.748062 3.485408 8.892608 48 H 4.856551 7.842973 10.042669 3.488524 7.199477 11 12 13 14 15 11 C 0.000000 12 C 2.543782 0.000000 13 C 2.520028 2.530745 0.000000 14 C 1.530596 3.899792 3.065499 0.000000 15 C 1.506988 2.882380 3.858584 2.488040 0.000000 16 C 3.171060 3.063882 1.393162 3.858726 4.491038 17 C 3.541815 3.664348 1.395379 3.577428 4.884745 18 C 3.669516 4.404331 5.874538 4.267983 2.215817 19 C 4.443106 4.373009 2.449325 4.871726 5.825574 20 C 4.716675 4.819771 2.436371 4.641259 6.140038 21 C 4.797821 2.529190 3.430444 6.004128 5.386722 22 C 3.913908 4.492183 6.155674 4.776931 2.434789 23 C 5.055395 5.077527 2.789851 5.171910 6.509232 24 C 4.936217 5.544636 7.010922 5.307551 3.583373 25 C 5.597943 3.471641 4.011814 6.513470 6.176232 26 C 6.157353 6.694834 8.309910 6.564715 4.720133 27 C 5.215392 5.784964 7.009451 5.355065 4.121167 28 C 7.350391 7.829059 9.412328 7.636764 5.970026 29 C 6.578256 7.064281 8.282094 6.620959 5.506941 30 C 7.530855 7.989790 9.400056 7.660961 6.298361 31 C 8.914574 9.326090 10.707730 8.972599 7.718754 32 H 1.095400 2.814217 2.636758 2.161700 2.118048 33 H 2.858626 1.092882 3.454330 4.180150 2.636178 34 H 2.720518 1.090056 2.898971 4.204324 3.019110 35 H 2.157659 4.160909 3.520642 1.090387 2.728992 36 H 2.169979 4.239237 2.696317 1.092457 3.442186 37 H 2.162822 4.697379 4.012715 1.092077 2.724309 38 H 3.224437 2.441904 2.696247 3.757157 3.743795 39 H 3.722319 3.919082 2.131706 3.557202 4.901495 40 H 5.163692 5.044032 3.425851 5.668499 6.476621 41 H 5.596308 5.740447 3.423473 5.332991 6.994581 42 H 4.939908 2.862287 3.747541 6.231198 5.518515 43 H 4.949240 5.350149 7.151797 5.826394 3.494568 44 H 6.458066 4.454550 4.799899 7.240492 7.035705 45 H 6.334586 6.873129 8.579595 6.860006 4.840549 46 H 4.565347 5.169220 6.153630 4.609526 3.716112 47 H 8.289815 8.741267 10.402304 8.606798 6.867096 48 H 7.048542 7.497541 8.531228 6.960593 6.144131 16 17 18 19 20 16 C 0.000000 17 C 2.372513 0.000000 18 C 6.626273 6.764304 0.000000 19 C 1.383748 2.788951 7.984108 0.000000 20 C 2.755066 1.391821 8.103244 2.427132 0.000000 21 C 3.392982 4.193674 6.848117 4.122947 4.813575 22 C 6.642225 7.242485 1.368180 7.997030 8.515017 23 C 2.362781 2.386665 8.612704 1.386750 1.385492 24 C 7.900317 7.740594 1.474951 9.248837 9.112178 25 C 4.526629 4.167907 7.367547 5.126004 4.800788 26 C 9.116966 9.102088 2.508675 10.479218 10.469270 27 C 8.082674 7.505588 2.482289 9.381081 8.879511 28 C 10.310312 10.093889 3.779224 11.664404 11.472970 29 C 9.404745 8.675537 3.761830 10.684991 10.037152 30 C 10.439419 9.903737 4.267028 11.758106 11.277864 31 C 11.792603 11.128607 5.705471 13.096002 12.491634 32 H 2.765629 3.832684 4.316056 3.981510 4.796359 33 H 4.122209 4.471815 3.635344 5.449249 5.723774 34 H 2.943270 4.213937 4.652033 4.232964 5.214614 35 H 4.570450 3.780898 4.059709 5.589916 4.945616 36 H 3.407192 2.944056 5.332539 4.182390 3.796207 37 H 4.589798 4.579487 4.295741 5.546232 5.532815 38 H 3.968875 2.871375 4.900982 5.022317 4.184964 39 H 3.353254 1.083689 6.543007 3.872583 2.149935 40 H 2.153759 3.871491 8.648100 1.082583 3.412193 41 H 3.838035 2.167631 8.868148 3.399084 1.083150 42 H 3.322332 4.696639 7.070734 3.986664 5.207735 43 H 7.556587 8.277221 2.212372 8.902544 9.537858 44 H 5.401596 4.688920 8.110909 5.873122 5.205665 45 H 9.243483 9.495948 2.735882 10.608325 10.837329 46 H 7.309469 6.537007 2.668195 8.563572 7.900578 47 H 11.248731 11.128803 4.656808 12.611466 12.506368 48 H 9.742098 8.757608 4.632150 10.967095 10.084952 21 22 23 24 25 21 C 0.000000 22 C 6.819975 0.000000 23 C 4.759440 8.818257 0.000000 24 C 7.904200 2.538063 9.762806 0.000000 25 C 2.088369 7.689944 5.223901 8.135997 0.000000 26 C 8.991421 3.027573 11.067294 1.400738 9.303952 27 C 8.057952 3.765306 9.704236 1.400301 7.940054 28 C 10.060987 4.409101 12.168096 2.421481 10.169901 29 C 9.233796 4.947498 10.937972 2.420796 8.934620 30 C 10.170284 5.206354 12.109732 2.792246 10.001929 31 C 11.429207 6.620763 13.386228 4.230706 11.116183 32 H 4.773084 4.232951 4.828701 5.696645 5.926018 33 H 3.249399 3.806015 6.104051 4.657872 3.886503 34 H 2.645640 4.420034 5.193646 5.937832 4.133404 35 H 6.317115 4.859959 5.714518 4.848176 6.505308 36 H 5.988185 5.799412 4.315212 6.368139 6.456806 37 H 6.877297 4.684232 5.935240 5.335330 7.534260 38 H 3.772464 5.610467 5.073194 5.597414 3.256576 39 H 4.692030 7.212258 3.373857 7.348118 4.259475 40 H 4.570514 8.512388 2.162279 9.976759 5.819479 41 H 5.654169 9.384205 2.140352 9.779260 5.321578 42 H 1.081163 6.840603 4.880083 8.242144 3.149304 43 H 7.538045 1.079745 9.787651 2.942372 8.474141 44 H 3.132259 8.541843 5.758383 8.750435 1.080306 45 H 9.144600 2.733339 11.314039 2.160987 9.679447 46 H 7.407741 4.024990 8.790179 2.145038 7.174156 47 H 10.939198 5.075462 13.164367 3.406456 11.109827 48 H 9.557788 5.889384 11.088610 3.405862 9.031863 26 27 28 29 30 26 C 0.000000 27 C 2.415782 0.000000 28 C 1.385832 2.790933 0.000000 29 C 2.789103 1.386894 2.426627 0.000000 30 C 2.407659 2.408830 1.399733 1.398864 0.000000 31 C 3.722221 3.724292 2.455699 2.456575 1.438460 32 H 6.807947 6.145585 8.076379 7.524445 8.389242 33 H 5.765189 4.921929 6.858051 6.163997 7.029060 34 H 6.972978 6.396571 8.201200 7.715967 8.528160 35 H 6.167304 4.644016 7.105547 5.826202 6.959248 36 H 7.645030 6.334827 8.699254 7.568335 8.665648 37 H 6.465756 5.536030 7.558342 6.776231 7.693517 38 H 6.938246 5.229397 7.794792 6.315380 7.523777 39 H 8.739209 6.934229 9.623040 8.012158 9.300074 40 H 11.149037 10.215861 12.382695 11.546638 12.564684 41 H 11.160457 9.417072 12.090787 10.495900 11.788743 42 H 9.259838 8.558480 10.409922 9.789831 10.650310 43 H 2.922038 4.302744 4.252965 5.302055 5.281050 44 H 9.924492 8.410249 10.688947 9.294724 10.400530 45 H 1.084753 3.403030 2.134855 3.873715 3.386750 46 H 3.393000 1.083778 3.874605 2.150777 3.396559 47 H 2.150282 3.875032 1.084144 3.406814 2.155025 48 H 3.873279 2.150972 3.406683 1.084211 2.153761 31 32 33 34 35 31 C 0.000000 32 H 9.798408 0.000000 33 H 8.353024 3.338581 0.000000 34 H 9.905662 2.570503 1.783261 0.000000 35 H 8.207779 3.061733 4.246668 4.690534 0.000000 36 H 9.949061 2.507641 4.739289 4.529054 1.778234 37 H 9.006185 2.490715 4.904001 4.833848 1.775067 38 H 8.701976 4.037702 2.550243 3.500520 3.437716 39 H 10.456240 4.282694 4.512138 4.672059 3.437505 40 H 13.929087 4.520308 6.127641 4.699037 6.479197 41 H 12.938572 5.768660 6.579477 6.222997 5.494628 42 H 11.956469 4.680036 3.642178 2.538197 6.702683 43 H 6.623984 5.170305 4.622334 5.181998 5.922470 44 H 11.425775 6.866050 4.775203 5.184988 7.120260 45 H 4.588403 6.830966 5.980833 6.984115 6.623431 46 H 4.604424 5.579086 4.410362 5.891517 3.802184 47 H 2.671863 8.954664 7.758157 9.045340 8.120679 48 H 2.672787 8.058971 6.644955 8.253348 6.055203 36 37 38 39 40 36 H 0.000000 37 H 1.774846 0.000000 38 H 3.950561 4.793233 0.000000 39 H 3.059989 4.609484 2.412296 0.000000 40 H 5.009370 6.221695 5.996038 4.955098 0.000000 41 H 4.445053 6.216839 4.747383 2.505154 4.295659 42 H 6.211341 6.993672 4.581914 5.351891 4.196856 43 H 6.844994 5.662608 6.587886 8.267294 9.351283 44 H 7.141723 8.295129 3.775371 4.623870 6.594801 45 H 7.947662 6.665029 7.464901 9.245007 11.190333 46 H 5.513683 4.942914 4.302430 5.909412 9.449934 47 H 9.681383 8.464794 8.831508 10.683797 13.292799 48 H 7.821218 7.199453 6.403312 7.989016 11.885369 41 42 43 44 45 41 H 0.000000 42 H 6.133985 0.000000 43 H 10.426072 7.490211 0.000000 44 H 5.528359 4.165175 9.329173 0.000000 45 H 11.599532 9.290724 2.276105 10.379326 0.000000 46 H 8.393098 7.975568 4.768156 7.613554 4.293069 47 H 13.144840 11.241543 4.712385 11.638961 2.464026 48 H 10.439529 10.205081 6.321460 9.276597 4.957854 46 47 48 46 H 0.000000 47 H 4.958725 0.000000 48 H 2.488450 4.298355 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890802 0.0619791 0.0599693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2536525773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000079 0.000705 -0.000813 Rot= 1.000000 -0.000038 0.000033 0.000028 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 589. 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 3.77D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1535 405. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406141 A.U. after 9 cycles NFock= 9 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 -0.000028756 -0.000012788 -0.000007778 2 9 0.000032067 -0.000002644 0.000045502 3 9 0.000115024 0.000026784 0.000035043 4 8 -0.000049436 0.000109959 -0.000015561 5 7 0.000058524 -0.000098055 0.000099935 6 7 -0.000053323 -0.000082643 0.000109960 7 7 -0.000113474 0.000037416 -0.000006796 8 7 0.000258844 -0.000176226 -0.000036529 9 7 -0.000041120 -0.000007370 0.000018811 10 6 0.000024310 0.000045547 -0.000033668 11 6 0.000010385 -0.000061775 0.000000294 12 6 -0.000045874 0.000036253 0.000050221 13 6 -0.000021217 0.000015009 0.000005551 14 6 -0.000016364 -0.000079321 -0.000065468 15 6 -0.000015483 0.000091171 -0.000032899 16 6 -0.000042037 -0.000001141 -0.000039153 17 6 -0.000037571 0.000013056 -0.000040121 18 6 -0.000014084 0.000025014 0.000028102 19 6 0.000081017 0.000011503 0.000039517 20 6 0.000052352 -0.000009608 0.000029976 21 6 -0.000128366 -0.000062767 0.000141823 22 6 0.000052606 0.000013095 -0.000001525 23 6 -0.000175158 -0.000035074 -0.000086576 24 6 0.000060424 -0.000040251 0.000044136 25 6 -0.000020944 0.000207490 -0.000183803 26 6 0.000043337 0.000029193 -0.000035125 27 6 0.000016882 0.000051925 -0.000126218 28 6 -0.000096256 -0.000032606 0.000050215 29 6 -0.000036654 -0.000034616 0.000085536 30 6 0.000037562 0.000031517 -0.000074365 31 6 0.000037089 0.000010674 -0.000009293 32 1 -0.000017863 -0.000001970 0.000025258 33 1 0.000026701 -0.000020142 -0.000004621 34 1 -0.000007280 -0.000007095 0.000002901 35 1 0.000009399 0.000016599 0.000018569 36 1 0.000026332 -0.000023010 0.000001080 37 1 0.000001962 0.000003308 -0.000015073 38 1 -0.000023360 -0.000005360 -0.000048577 39 1 0.000031839 0.000023932 0.000021970 40 1 -0.000010825 -0.000001229 -0.000006559 41 1 -0.000016324 0.000001377 -0.000002928 42 1 -0.000004084 -0.000010806 0.000020758 43 1 0.000026845 -0.000005324 -0.000011542 44 1 0.000004954 0.000016165 -0.000018691 45 1 -0.000012039 -0.000012789 0.000022623 46 1 -0.000008906 -0.000006396 0.000022882 47 1 0.000018274 0.000001756 -0.000000369 48 1 0.000010068 0.000012265 -0.000017425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258844 RMS 0.000058118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248995 RMS 0.000039533 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.94D-06 DEPred=-7.83D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8035D-02 Trust test= 8.86D-01 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00333 0.00407 0.00666 0.00693 0.00927 Eigenvalues --- 0.01018 0.01099 0.01269 0.01488 0.01549 Eigenvalues --- 0.01576 0.01577 0.01702 0.01740 0.01789 Eigenvalues --- 0.02000 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02180 0.02184 0.02186 0.02192 0.02202 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02275 0.02287 0.02355 0.02401 0.02492 Eigenvalues --- 0.02558 0.02577 0.02660 0.03966 0.04847 Eigenvalues --- 0.05020 0.05458 0.05607 0.05670 0.05733 Eigenvalues --- 0.06025 0.06521 0.07461 0.09154 0.12560 Eigenvalues --- 0.14289 0.15877 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16035 0.16198 0.16791 Eigenvalues --- 0.17360 0.18712 0.19599 0.21824 0.22234 Eigenvalues --- 0.22513 0.22587 0.23263 0.23587 0.23768 Eigenvalues --- 0.24078 0.24533 0.24579 0.24831 0.24976 Eigenvalues --- 0.25000 0.25000 0.25000 0.25169 0.26450 Eigenvalues --- 0.27798 0.28264 0.29031 0.29150 0.29641 Eigenvalues --- 0.30483 0.31845 0.32831 0.33570 0.34241 Eigenvalues --- 0.34456 0.34567 0.34586 0.34831 0.35242 Eigenvalues --- 0.35356 0.35463 0.35478 0.35482 0.35542 Eigenvalues --- 0.35612 0.35695 0.35830 0.35987 0.36047 Eigenvalues --- 0.36546 0.38821 0.39722 0.41873 0.42478 Eigenvalues --- 0.42932 0.43679 0.44497 0.45621 0.46244 Eigenvalues --- 0.46650 0.47048 0.47158 0.47468 0.47547 Eigenvalues --- 0.47867 0.48115 0.48244 0.49360 0.52264 Eigenvalues --- 0.52821 0.53596 0.54911 0.56603 0.60437 Eigenvalues --- 0.62257 0.65396 1.29331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.32109246D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53896 0.24991 0.15605 -0.00459 0.00585 RFO-DIIS coefs: 0.05384 Iteration 1 RMS(Cart)= 0.00397495 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29998 0.00002 0.00023 -0.00007 0.00016 3.30014 R2 3.24355 0.00007 0.00003 0.00020 0.00023 3.24378 R3 2.55623 0.00005 0.00008 0.00006 0.00014 2.55637 R4 2.53035 -0.00012 -0.00013 -0.00015 -0.00028 2.53007 R5 2.65660 0.00005 -0.00016 0.00014 -0.00002 2.65658 R6 1.83927 0.00000 -0.00002 0.00004 0.00002 1.83929 R7 2.54851 0.00016 -0.00000 0.00020 0.00020 2.54870 R8 2.74017 -0.00010 -0.00019 0.00001 -0.00018 2.73999 R9 2.53703 -0.00002 0.00011 -0.00003 0.00008 2.53711 R10 2.44706 -0.00008 -0.00008 -0.00012 -0.00020 2.44686 R11 2.60811 0.00001 0.00008 -0.00011 -0.00004 2.60807 R12 2.49864 -0.00005 -0.00003 0.00000 -0.00003 2.49862 R13 2.49667 0.00000 -0.00011 -0.00001 -0.00013 2.49654 R14 2.56064 0.00001 0.00006 -0.00013 -0.00007 2.56057 R15 2.18776 -0.00005 0.00001 -0.00005 -0.00005 2.18771 R16 2.93990 0.00012 0.00015 0.00022 0.00037 2.94027 R17 2.92457 -0.00001 -0.00005 0.00005 -0.00000 2.92457 R18 2.89464 -0.00002 0.00021 -0.00030 -0.00009 2.89455 R19 2.89241 0.00009 0.00011 0.00007 0.00018 2.89258 R20 2.84780 0.00003 -0.00002 0.00006 0.00004 2.84784 R21 2.07001 0.00003 -0.00006 0.00017 0.00011 2.07011 R22 2.06525 0.00002 0.00003 0.00002 0.00005 2.06529 R23 2.05991 0.00001 -0.00004 0.00008 0.00003 2.05994 R24 2.63269 -0.00002 0.00005 -0.00015 -0.00009 2.63260 R25 2.63688 -0.00000 0.00011 -0.00013 -0.00002 2.63686 R26 2.06053 -0.00000 0.00003 -0.00005 -0.00003 2.06051 R27 2.06445 -0.00002 -0.00005 0.00003 -0.00002 2.06443 R28 2.06373 -0.00000 -0.00001 0.00001 -0.00000 2.06372 R29 2.61491 -0.00004 -0.00002 -0.00004 -0.00007 2.61484 R30 2.63016 -0.00001 -0.00008 0.00004 -0.00004 2.63012 R31 2.04787 0.00001 -0.00001 0.00004 0.00003 2.04790 R32 2.58549 -0.00003 -0.00004 -0.00001 -0.00005 2.58543 R33 2.78725 0.00003 0.00003 0.00002 0.00004 2.78730 R34 2.62058 0.00005 0.00003 0.00005 0.00008 2.62066 R35 2.04579 0.00000 0.00002 -0.00002 -0.00000 2.04578 R36 2.61820 0.00002 0.00005 -0.00001 0.00004 2.61824 R37 2.04686 0.00001 0.00003 -0.00002 0.00001 2.04687 R38 2.04310 0.00002 0.00000 0.00004 0.00004 2.04315 R39 2.04042 0.00001 0.00002 -0.00002 0.00000 2.04042 R40 2.64701 -0.00002 0.00001 -0.00010 -0.00009 2.64692 R41 2.64619 0.00007 0.00013 -0.00007 0.00006 2.64625 R42 2.04148 0.00003 -0.00001 0.00005 0.00004 2.04152 R43 2.61884 -0.00005 -0.00003 -0.00005 -0.00008 2.61876 R44 2.04989 0.00003 -0.00000 0.00008 0.00008 2.04996 R45 2.62085 -0.00004 -0.00008 0.00003 -0.00005 2.62080 R46 2.04804 -0.00000 -0.00003 0.00004 0.00001 2.04806 R47 2.64511 0.00005 0.00007 -0.00004 0.00003 2.64514 R48 2.04874 0.00002 0.00001 0.00002 0.00004 2.04877 R49 2.64347 -0.00001 0.00005 -0.00008 -0.00003 2.64344 R50 2.04886 0.00002 0.00003 0.00002 0.00005 2.04891 R51 2.71830 -0.00001 -0.00006 0.00008 0.00002 2.71831 A1 1.55956 0.00002 -0.00003 0.00004 0.00001 1.55957 A2 1.87708 0.00005 0.00005 0.00028 0.00033 1.87741 A3 2.09687 -0.00003 -0.00019 0.00018 -0.00000 2.09687 A4 1.91230 -0.00000 0.00007 -0.00017 -0.00010 1.91220 A5 2.26529 0.00003 0.00012 -0.00001 0.00010 2.26539 A6 1.95151 0.00008 0.00006 0.00020 0.00026 1.95177 A7 1.79184 0.00011 -0.00007 0.00044 0.00037 1.79221 A8 1.79031 0.00025 0.00005 0.00061 0.00066 1.79096 A9 1.87078 0.00009 0.00000 0.00060 0.00060 1.87139 A10 1.90142 0.00000 -0.00010 0.00028 0.00017 1.90159 A11 1.93027 -0.00006 -0.00014 0.00006 -0.00008 1.93019 A12 1.92174 -0.00010 -0.00021 -0.00012 -0.00033 1.92140 A13 1.90957 0.00002 0.00026 -0.00045 -0.00019 1.90938 A14 1.92922 0.00004 0.00018 -0.00034 -0.00016 1.92906 A15 1.93869 0.00008 0.00014 0.00010 0.00024 1.93893 A16 1.94753 -0.00005 -0.00021 0.00011 -0.00010 1.94743 A17 1.85814 -0.00003 -0.00005 -0.00015 -0.00019 1.85795 A18 1.91959 -0.00001 -0.00004 0.00005 0.00001 1.91960 A19 1.91461 -0.00000 0.00023 -0.00001 0.00021 1.91483 A20 1.88336 0.00000 -0.00006 -0.00012 -0.00018 1.88318 A21 1.92863 -0.00005 -0.00015 0.00018 0.00003 1.92866 A22 1.90004 0.00002 -0.00013 0.00027 0.00015 1.90019 A23 1.87847 0.00003 0.00024 -0.00018 0.00005 1.87853 A24 1.89137 -0.00001 0.00002 -0.00027 -0.00025 1.89112 A25 1.95273 0.00002 0.00002 -0.00005 -0.00003 1.95270 A26 1.91206 -0.00000 -0.00001 0.00006 0.00005 1.91211 A27 2.13402 -0.00003 0.00032 -0.00039 -0.00007 2.13395 A28 2.11412 0.00000 -0.00023 0.00022 -0.00000 2.11411 A29 2.03504 0.00003 -0.00010 0.00017 0.00007 2.03511 A30 1.91419 -0.00004 -0.00006 -0.00034 -0.00040 1.91380 A31 1.92905 0.00004 0.00009 0.00009 0.00018 1.92923 A32 1.91956 0.00001 -0.00002 0.00008 0.00007 1.91963 A33 1.90422 0.00001 0.00003 0.00012 0.00015 1.90437 A34 1.89971 0.00001 -0.00002 0.00002 0.00000 1.89971 A35 1.89672 -0.00002 -0.00003 0.00003 0.00000 1.89672 A36 1.98885 -0.00006 -0.00005 -0.00010 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0.00007 -0.00005 0.00019 0.00014 2.13893 A56 2.21746 0.00008 0.00013 0.00006 0.00019 2.21765 A57 1.92180 -0.00004 0.00004 -0.00009 -0.00004 1.92175 A58 2.11098 0.00004 0.00007 0.00014 0.00021 2.11119 A59 2.25037 -0.00001 -0.00011 -0.00006 -0.00017 2.25020 A60 2.06727 0.00000 0.00006 -0.00001 0.00005 2.06731 A61 2.08293 0.00002 0.00002 0.00007 0.00009 2.08302 A62 2.13299 -0.00002 -0.00008 -0.00006 -0.00014 2.13285 A63 2.11970 -0.00001 -0.00007 0.00014 0.00007 2.11977 A64 2.08327 -0.00001 0.00001 -0.00012 -0.00011 2.08315 A65 2.08022 0.00001 0.00006 -0.00002 0.00004 2.08026 A66 2.00319 -0.00021 0.00002 -0.00063 -0.00061 2.00259 A67 2.12416 0.00009 -0.00003 0.00031 0.00028 2.12444 A68 2.15582 0.00011 0.00001 0.00031 0.00033 2.15614 A69 2.10627 -0.00001 -0.00004 0.00002 -0.00002 2.10625 A70 2.09883 -0.00001 -0.00000 -0.00009 -0.00010 2.09873 A71 2.07800 0.00002 0.00004 0.00007 0.00011 2.07811 A72 2.10449 -0.00002 -0.00004 -0.00008 -0.00012 2.10437 A73 2.07478 -0.00001 -0.00004 -0.00017 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-0.00010 0.00000 -0.00010 3.13128 D26 0.01663 0.00001 0.00033 -0.00018 0.00015 0.01678 D27 -3.13042 -0.00000 -0.00007 0.00007 -0.00001 -3.13043 D28 -0.00738 -0.00000 -0.00004 0.00007 0.00003 -0.00736 D29 3.13998 -0.00001 -0.00020 0.00014 -0.00006 3.13991 D30 -0.91299 0.00002 0.00346 0.00020 0.00366 -0.90933 D31 1.23584 0.00004 0.00336 0.00042 0.00378 1.23962 D32 -2.99658 -0.00000 0.00314 0.00024 0.00339 -2.99319 D33 -2.97887 0.00002 0.00370 -0.00042 0.00328 -2.97559 D34 -0.83003 0.00003 0.00360 -0.00020 0.00340 -0.82663 D35 1.22073 -0.00001 0.00338 -0.00037 0.00301 1.22374 D36 1.18071 0.00002 0.00344 0.00038 0.00382 1.18453 D37 -2.95363 0.00003 0.00334 0.00060 0.00393 -2.94970 D38 -0.90287 -0.00001 0.00312 0.00042 0.00354 -0.89933 D39 1.29317 -0.00006 -0.00119 -0.00015 -0.00135 1.29182 D40 -0.78729 -0.00004 -0.00096 -0.00043 -0.00139 -0.78868 D41 -2.89721 -0.00004 -0.00098 -0.00029 -0.00128 -2.89849 D42 -2.94307 0.00000 -0.00137 0.00067 -0.00071 -2.94378 D43 1.25966 0.00002 -0.00114 0.00039 -0.00075 1.25891 D44 -0.85027 0.00002 -0.00116 0.00053 -0.00063 -0.85090 D45 -0.83120 -0.00002 -0.00107 -0.00020 -0.00126 -0.83246 D46 -2.91166 -0.00000 -0.00083 -0.00047 -0.00131 -2.91297 D47 1.26160 0.00000 -0.00085 -0.00034 -0.00119 1.26041 D48 -3.03603 0.00003 -0.00061 -0.00005 -0.00066 -3.03669 D49 0.10888 0.00003 -0.00083 0.00027 -0.00056 0.10832 D50 1.19033 -0.00007 -0.00069 -0.00055 -0.00124 1.18909 D51 -1.94795 -0.00007 -0.00091 -0.00023 -0.00114 -1.94909 D52 -0.92876 0.00002 -0.00071 0.00011 -0.00060 -0.92936 D53 2.21615 0.00002 -0.00094 0.00044 -0.00050 2.21565 D54 1.10961 -0.00000 -0.00030 0.00036 0.00006 1.10967 D55 -0.99058 -0.00001 -0.00035 0.00037 0.00002 -0.99056 D56 -3.08490 -0.00002 -0.00036 0.00023 -0.00014 -3.08504 D57 -1.05521 0.00001 -0.00009 0.00011 0.00002 -1.05519 D58 3.12778 -0.00000 -0.00015 0.00012 -0.00002 3.12776 D59 1.03346 -0.00001 -0.00016 -0.00002 -0.00018 1.03328 D60 -3.12409 0.00001 -0.00013 0.00024 0.00010 -3.12399 D61 1.05890 0.00000 -0.00019 0.00025 0.00006 1.05896 D62 -1.03542 -0.00000 -0.00020 0.00010 -0.00010 -1.03551 D63 1.86405 -0.00005 0.00002 -0.00087 -0.00084 1.86321 D64 -1.27543 -0.00006 -0.00037 -0.00089 -0.00126 -1.27669 D65 -2.25945 0.00002 0.00002 -0.00062 -0.00060 -2.26005 D66 0.88425 0.00000 -0.00037 -0.00064 -0.00102 0.88323 D67 -0.17144 0.00001 0.00024 -0.00068 -0.00044 -0.17188 D68 2.97226 -0.00000 -0.00016 -0.00070 -0.00086 2.97140 D69 0.00857 0.00000 0.00005 0.00003 0.00008 0.00865 D70 -3.14122 0.00000 -0.00006 0.00026 0.00020 -3.14102 D71 -3.13620 0.00000 0.00026 -0.00028 -0.00001 -3.13621 D72 -0.00281 0.00000 0.00016 -0.00005 0.00011 -0.00270 D73 3.13891 -0.00001 0.00004 -0.00038 -0.00035 3.13857 D74 0.00674 -0.00001 -0.00001 -0.00039 -0.00039 0.00634 D75 0.00045 -0.00001 -0.00017 -0.00008 -0.00025 0.00021 D76 -3.13172 -0.00001 -0.00022 -0.00008 -0.00030 -3.13202 D77 3.13653 0.00000 -0.00015 0.00033 0.00018 3.13671 D78 -0.00302 0.00000 -0.00010 0.00026 0.00017 -0.00285 D79 0.00303 0.00000 -0.00004 0.00011 0.00006 0.00309 D80 -3.13652 0.00000 0.00000 0.00004 0.00005 -3.13648 D81 0.00148 0.00001 0.00008 0.00014 0.00022 0.00170 D82 -3.14009 0.00000 0.00006 -0.00007 -0.00001 -3.14010 D83 3.13347 0.00001 0.00013 0.00014 0.00026 3.13373 D84 -0.00810 0.00000 0.00010 -0.00007 0.00003 -0.00807 D85 0.00606 -0.00000 0.00034 -0.00054 -0.00021 0.00586 D86 -3.12494 -0.00001 0.00001 -0.00032 -0.00031 -3.12525 D87 3.13802 0.00001 0.00014 -0.00005 0.00009 3.13811 D88 0.00701 -0.00000 -0.00019 0.00018 -0.00001 0.00700 D89 -2.95184 -0.00000 -0.00000 -0.00004 -0.00004 -2.95188 D90 0.18979 0.00001 0.00006 0.00016 0.00022 0.19002 D91 0.19975 -0.00001 0.00020 -0.00055 -0.00035 0.19940 D92 -2.94181 -0.00000 0.00026 -0.00035 -0.00009 -2.94190 D93 3.14043 0.00000 -0.00001 0.00014 0.00013 3.14056 D94 -0.00089 -0.00000 -0.00006 -0.00004 -0.00010 -0.00099 D95 -0.00322 0.00001 -0.00006 0.00021 0.00015 -0.00307 D96 3.13865 -0.00000 -0.00011 0.00002 -0.00008 3.13856 D97 3.14060 -0.00001 -0.00001 -0.00026 -0.00027 3.14034 D98 -0.00126 0.00000 0.00004 -0.00008 -0.00003 -0.00130 D99 -0.00101 -0.00000 0.00002 -0.00006 -0.00004 -0.00105 D100 3.14031 0.00001 0.00006 0.00013 0.00019 3.14050 D101 -3.13264 0.00000 0.00005 0.00017 0.00022 -3.13242 D102 0.02341 0.00000 0.00004 0.00023 0.00027 0.02367 D103 0.00892 -0.00000 -0.00002 -0.00003 -0.00005 0.00887 D104 -3.11822 -0.00000 -0.00002 0.00003 0.00000 -3.11822 D105 3.13424 -0.00000 -0.00004 -0.00018 -0.00023 3.13401 D106 -0.00513 -0.00000 -0.00003 -0.00020 -0.00023 -0.00536 D107 -0.00732 0.00000 0.00002 0.00001 0.00003 -0.00729 D108 3.13649 0.00000 0.00003 -0.00000 0.00003 3.13653 D109 -0.00457 0.00000 0.00001 0.00004 0.00005 -0.00452 D110 -3.13907 -0.00000 0.00000 0.00000 0.00001 -3.13907 D111 3.12274 0.00000 0.00002 -0.00002 0.00000 3.12275 D112 -0.01176 -0.00000 0.00001 -0.00005 -0.00004 -0.01180 D113 0.00142 -0.00000 -0.00001 -0.00001 -0.00002 0.00139 D114 -3.13885 0.00000 0.00001 0.00002 0.00003 -3.13882 D115 3.14075 -0.00000 -0.00003 0.00001 -0.00002 3.14073 D116 0.00048 0.00000 -0.00000 0.00003 0.00003 0.00051 D117 -0.00146 -0.00000 -0.00001 -0.00003 -0.00004 -0.00150 D118 -3.13955 -0.00000 -0.00003 -0.00007 -0.00010 -3.13965 D119 3.13310 0.00000 0.00000 0.00000 0.00001 3.13311 D120 -0.00499 -0.00000 -0.00002 -0.00004 -0.00006 -0.00505 D121 0.00303 0.00000 0.00001 0.00002 0.00002 0.00305 D122 3.14111 0.00000 0.00003 0.00006 0.00009 3.14120 D123 -3.13988 -0.00000 -0.00002 -0.00001 -0.00003 -3.13990 D124 -0.00179 0.00000 0.00001 0.00003 0.00004 -0.00176 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.018019 0.000006 NO RMS Displacement 0.003975 0.000004 NO Predicted change in Energy=-1.141695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744412 -1.571876 2.610519 2 9 0 -3.547765 -0.899314 1.751184 3 9 0 -6.948293 -0.978515 -1.461896 4 8 0 -0.787142 0.287994 -1.239720 5 7 0 -2.180098 2.002557 0.772308 6 7 0 1.563401 -1.046672 0.240889 7 7 0 -1.972936 2.737439 -0.339476 8 7 0 -3.798814 3.473320 0.759818 9 7 0 8.678916 0.816672 -1.717970 10 6 0 -1.504162 -0.188615 -0.128414 11 6 0 -0.870766 -1.550095 0.279120 12 6 0 -1.369611 0.828320 1.030400 13 6 0 -2.977776 -0.400565 -0.488616 14 6 0 -0.778722 -2.495981 -0.920813 15 6 0 0.492209 -1.365116 0.894879 16 6 0 -3.933054 -0.750839 0.462968 17 6 0 -3.427918 -0.253517 -1.801172 18 6 0 2.659941 -0.941198 1.072300 19 6 0 -5.271097 -0.950524 0.172400 20 6 0 -4.762419 -0.445783 -2.146495 21 6 0 -3.278722 2.444440 1.404988 22 6 0 2.403151 -1.187239 2.393422 23 6 0 -5.660088 -0.790828 -1.149108 24 6 0 3.963509 -0.574665 0.487567 25 6 0 -2.967070 3.608348 -0.301304 26 6 0 5.149019 -0.669205 1.227538 27 6 0 4.019048 -0.121628 -0.836293 28 6 0 6.363828 -0.310269 0.665564 29 6 0 5.230043 0.238254 -1.408460 30 6 0 6.406292 0.146238 -0.656968 31 6 0 7.665297 0.517666 -1.245306 32 1 0 -1.528478 -1.982611 1.040940 33 1 0 -0.321915 1.130858 1.102843 34 1 0 -1.693978 0.405767 1.981449 35 1 0 -0.109797 -2.072909 -1.670789 36 1 0 -1.764834 -2.647571 -1.365836 37 1 0 -0.385676 -3.464227 -0.603573 38 1 0 -1.010546 1.228632 -1.352073 39 1 0 -2.702597 0.009780 -2.562090 40 1 0 -5.979285 -1.217593 0.946432 41 1 0 -5.110055 -0.332589 -3.166085 42 1 0 -3.646415 1.993234 2.316129 43 1 0 3.080628 -1.155591 3.233586 44 1 0 -3.088530 4.365438 -1.062336 45 1 0 5.128695 -1.038536 2.247321 46 1 0 3.099181 -0.055051 -1.405506 47 1 0 7.280623 -0.386388 1.239239 48 1 0 5.271964 0.591372 -2.432725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428722 0.000000 3 F 8.724354 4.679075 0.000000 4 O 4.541928 4.239841 6.293901 0.000000 5 N 4.970749 3.354037 6.050962 2.988028 0.000000 6 N 2.561587 5.331672 8.680614 3.081978 4.857364 7 N 5.886990 4.480728 6.310492 2.866414 1.348715 8 N 7.037045 4.490631 5.888469 4.818157 2.187131 9 N 9.348654 12.824639 15.732067 9.492865 11.203839 10 C 3.804109 2.866058 5.660448 1.405801 2.463620 11 C 2.836317 3.123589 6.347769 2.385883 3.818235 12 C 3.567466 2.872038 6.371647 2.405134 1.449942 13 C 4.983100 2.364390 4.128717 2.416019 2.828641 14 C 3.955276 4.166115 6.376447 2.802193 5.006731 15 C 1.746360 4.155913 7.814404 2.987645 4.300868 16 C 5.211983 1.352772 3.584494 3.724928 3.278679 17 C 6.213648 3.612568 3.610231 2.753572 3.642763 18 C 2.536360 6.244858 9.936885 4.328825 5.672888 19 C 6.520494 2.337745 2.341942 4.861467 4.316810 20 C 7.363590 4.107673 2.351706 4.142885 4.602408 21 C 5.811171 3.372377 5.779394 4.225247 1.342579 22 C 1.716535 5.992393 10.117141 5.055097 5.814549 23 C 7.467426 3.589620 1.338856 4.991760 4.858515 24 C 3.982956 7.623736 11.091930 5.128000 6.668362 25 C 7.006321 4.986876 6.183561 4.081356 2.085793 26 C 4.704043 8.715573 12.396519 6.499354 7.814186 27 C 4.970611 8.034705 11.018538 4.840454 6.747531 28 C 6.078843 9.988254 13.497600 7.424581 8.852075 29 C 6.288851 9.398262 12.239086 6.019755 7.923301 30 C 6.759088 10.294447 13.426016 7.218392 8.900273 31 C 8.193425 11.692713 14.691578 8.455561 10.159108 32 H 2.792546 2.399062 6.053659 3.302520 4.047016 33 H 3.273364 3.866271 7.411897 2.532679 2.078931 34 H 3.201960 2.278768 6.432782 3.348456 2.061085 35 H 4.394349 4.990676 6.928661 2.493688 5.183078 36 H 4.823363 3.993877 5.446395 3.096664 5.134958 37 H 3.897240 4.703452 7.069895 3.826881 5.915972 38 H 5.159928 4.538264 6.335645 0.973310 2.545547 39 H 6.413999 4.488329 4.495897 2.344149 3.919487 40 H 6.935619 2.580933 2.606948 5.831329 4.983323 41 H 8.317438 5.190516 2.588551 4.773215 5.435852 42 H 5.663572 2.948853 5.831566 4.871074 2.129215 43 H 2.453449 6.796969 11.075115 6.087204 6.611129 44 H 7.964484 5.987020 6.604185 4.685446 3.126400 45 H 4.431512 8.691749 12.633904 6.994017 8.052476 46 H 4.896340 7.406711 10.089980 3.904955 6.070207 47 H 6.782908 10.852611 14.495129 8.466927 9.768845 48 H 7.114258 9.874961 12.358872 6.182884 8.233888 6 7 8 9 10 6 N 0.000000 7 N 5.211718 0.000000 8 N 7.032281 2.254729 0.000000 9 N 7.611815 10.911075 12.995806 0.000000 10 C 3.206648 2.970874 4.411820 10.355307 0.000000 11 C 2.485975 4.469943 5.834316 10.039243 1.555925 12 C 3.569522 2.425963 3.601426 10.417609 1.547615 13 C 4.644558 3.298335 4.152069 11.784373 1.531732 14 C 2.989246 5.399332 6.897683 10.052664 2.545210 15 C 1.294822 4.942826 6.468507 8.866192 2.533136 16 C 5.508889 4.080939 4.236704 12.894781 2.562293 17 C 5.450905 3.633090 4.537131 12.154326 2.550131 18 C 1.380133 6.081861 7.829504 6.863220 4.398619 19 C 6.835517 4.974028 4.699264 14.188000 3.854969 20 C 6.787980 4.602112 4.973386 13.507291 3.841227 21 C 6.081870 2.198654 1.321111 12.465456 3.526097 22 C 2.314809 6.482436 7.928042 7.765593 4.756470 23 C 7.360458 5.167133 5.029046 14.440038 4.321596 24 C 2.458487 6.848022 8.758651 5.388440 5.515786 25 C 6.518309 1.322211 1.354994 12.059411 4.072704 26 C 3.737996 8.048789 9.871322 4.831565 6.806938 27 C 2.836587 6.657699 8.751582 4.834474 5.568791 28 C 4.875114 8.933100 10.844525 3.508684 7.908886 29 C 4.220858 7.698802 9.832972 3.510711 6.868061 30 C 5.067817 8.776480 10.826863 2.596156 7.935162 31 C 6.472176 9.931941 12.007592 1.157687 9.264193 32 H 3.328030 4.937810 5.916135 10.937937 2.141588 33 H 3.006497 2.717951 4.206379 9.437726 2.157478 34 H 3.968583 3.301698 3.915686 11.020503 2.200191 35 H 2.739940 5.327582 7.090653 9.251670 2.806019 36 H 4.027604 5.485896 6.791229 11.008946 2.765073 37 H 3.218167 6.407012 7.850982 10.086368 3.493769 38 H 3.786784 2.056222 4.156099 9.705115 1.936386 39 H 5.212631 3.593403 4.922691 11.441261 2.719998 40 H 7.577541 5.774658 5.176287 15.036626 4.716016 41 H 7.526779 5.220757 5.622901 13.912353 4.717058 42 H 6.378859 3.225929 2.153134 13.021984 3.914780 43 H 3.357094 7.311701 8.652923 7.729719 5.767009 44 H 7.254639 2.101775 2.149564 12.308387 4.911399 45 H 4.091107 8.448827 10.112860 5.636435 7.096568 46 H 2.460192 5.887342 8.044898 5.656057 4.779077 47 H 5.841173 9.893381 11.742279 3.485350 8.892808 48 H 4.856422 7.840655 10.038774 3.488403 7.199592 11 12 13 14 15 11 C 0.000000 12 C 2.543645 0.000000 13 C 2.519985 2.530565 0.000000 14 C 1.530690 3.899661 3.068126 0.000000 15 C 1.507009 2.880261 3.858135 2.488144 0.000000 16 C 3.170208 3.063815 1.393112 3.861370 4.488523 17 C 3.542281 3.663987 1.395369 3.580769 4.885871 18 C 3.669575 4.401163 5.874741 4.267816 2.215908 19 C 4.442272 4.372876 2.449228 4.874934 5.823191 20 C 4.716787 4.819455 2.436301 4.644938 6.140541 21 C 4.798139 2.529202 3.430795 6.005589 5.384501 22 C 3.914138 4.489326 6.154622 4.777162 2.434948 23 C 5.055089 5.077409 2.789866 5.175654 6.508336 24 C 4.936105 5.541227 7.011752 5.306952 3.583384 25 C 5.598296 3.471868 4.013301 6.514253 6.175177 26 C 6.157377 6.691337 8.310364 6.564346 4.720259 27 C 5.214878 5.781400 7.011007 5.353811 4.120900 28 C 7.350229 7.825316 9.413068 7.636095 5.970025 29 C 6.577689 7.060570 8.283869 6.619599 5.506654 30 C 7.530564 7.986058 9.401493 7.659985 6.298318 31 C 8.914252 9.322280 10.709376 8.971556 7.718708 32 H 1.095456 2.815437 2.634934 2.161980 2.117973 33 H 2.857844 1.092906 3.454214 4.178255 2.633616 34 H 2.720478 1.090073 2.898194 4.204874 3.015970 35 H 2.157442 4.159410 3.524141 1.090373 2.728743 36 H 2.170182 4.240279 2.699959 1.092448 3.442349 37 H 2.162952 4.697229 4.014751 1.092075 2.724391 38 H 3.225160 2.442408 2.696263 3.756656 3.746277 39 H 3.723075 3.918271 2.131526 3.560045 4.903851 40 H 5.162637 5.043997 3.425778 5.671572 6.473380 41 H 5.596725 5.740132 3.423460 5.336849 6.995920 42 H 4.940528 2.862510 3.747526 6.233339 5.516038 43 H 4.949548 5.347388 7.150462 5.826686 3.494763 44 H 6.458445 4.454821 4.801688 7.241154 7.035029 45 H 6.334749 6.869792 8.579466 6.859942 4.840740 46 H 4.564384 5.165664 6.155442 4.607732 3.715420 47 H 8.289824 8.737601 10.402904 8.606349 6.867245 48 H 7.047916 7.493991 8.533563 6.959053 6.143847 16 17 18 19 20 16 C 0.000000 17 C 2.372514 0.000000 18 C 6.623829 6.766961 0.000000 19 C 1.383713 2.788927 7.981933 0.000000 20 C 2.755032 1.391800 8.105400 2.427095 0.000000 21 C 3.394902 4.192934 6.844044 4.124877 4.813292 22 C 6.638117 7.243467 1.368152 7.992688 8.515046 23 C 2.362844 2.386729 8.612789 1.386795 1.385513 24 C 7.898566 7.744330 1.474974 9.247623 9.115740 25 C 4.529873 4.168452 7.365351 5.129936 4.802498 26 C 9.114565 9.105478 2.508703 10.477179 10.472375 27 C 8.082074 7.510371 2.482256 9.381434 8.884586 28 C 10.308295 10.097836 3.779192 11.662959 11.476908 29 C 9.404408 8.680803 3.761742 10.685796 10.043002 30 C 10.438443 9.908617 4.267087 11.758067 11.283142 31 C 11.791907 11.133873 5.705539 13.096402 12.497540 32 H 2.762843 3.830827 4.316060 3.978286 4.793742 33 H 4.121960 4.471806 3.631227 5.449062 5.723816 34 H 2.942276 4.213007 4.647308 4.231780 5.213482 35 H 4.573629 3.786437 4.059158 5.594292 4.951840 36 H 3.412227 2.947348 5.332434 4.188080 3.800371 37 H 4.591718 4.582372 4.295348 5.548709 5.536018 38 H 3.969098 2.870913 4.904917 5.022453 4.184653 39 H 3.353140 1.083703 6.547515 3.872572 2.150145 40 H 2.153754 3.871465 8.644562 1.082581 3.412133 41 H 3.838006 2.167678 8.871705 3.399008 1.083156 42 H 3.323598 4.695509 7.065984 3.987591 5.206658 43 H 7.551946 8.277904 2.212261 8.897428 9.537426 44 H 5.405189 4.689969 8.109375 5.877723 5.208182 45 H 9.240238 9.498535 2.735854 10.605127 10.839332 46 H 7.309422 6.542091 2.667904 8.564649 7.906105 47 H 11.246421 11.132591 4.656865 12.609602 12.510059 48 H 9.742635 8.763597 4.632131 10.969058 10.091901 21 22 23 24 25 21 C 0.000000 22 C 6.815407 0.000000 23 C 4.760386 8.816036 0.000000 24 C 7.899782 2.538158 9.764171 0.000000 25 C 2.088837 7.687554 5.227224 8.133439 0.000000 26 C 8.986273 3.027778 11.067973 1.400689 9.300845 27 C 8.053911 3.765330 9.707283 1.400334 7.937555 28 C 10.055543 4.409255 12.169574 2.421388 10.166418 29 C 9.229400 4.947490 10.941719 2.420716 8.931741 30 C 10.165279 5.206551 12.112713 2.792285 9.998631 31 C 11.424013 6.620968 13.389820 4.230753 11.112637 32 H 4.774376 4.233147 4.825646 5.696530 5.927056 33 H 3.249537 3.803309 6.104117 4.653196 3.886699 34 H 2.645734 4.415185 5.192519 5.932966 4.133793 35 H 6.317352 4.859747 5.720280 4.847171 6.505089 36 H 5.991486 5.799715 4.320586 6.367571 6.458725 37 H 6.878690 4.684465 5.938357 5.334376 7.535004 38 H 3.771498 5.614133 5.073229 5.601551 3.255020 39 H 4.690117 7.215166 3.374055 7.353839 4.258027 40 H 4.573161 8.506465 2.162245 9.974120 5.824087 41 H 5.653351 9.385458 2.140261 9.784546 5.322625 42 H 1.081186 6.835104 4.879933 8.237032 3.149771 43 H 7.532949 1.079746 9.784742 2.942375 8.471435 44 H 3.132746 8.540085 5.762597 8.748604 1.080328 45 H 9.139218 2.733505 11.313484 2.160919 9.676282 46 H 7.404322 4.024694 8.793856 2.144944 7.172110 47 H 10.933473 5.075749 13.165476 3.406421 11.106142 48 H 9.553854 5.889418 11.093597 3.405848 9.029218 26 27 28 29 30 26 C 0.000000 27 C 2.415797 0.000000 28 C 1.385788 2.790906 0.000000 29 C 2.789002 1.386867 2.426505 0.000000 30 C 2.407705 2.408910 1.399747 1.398846 0.000000 31 C 3.722267 3.724396 2.455753 2.456655 1.438469 32 H 6.807997 6.145104 8.076270 7.523922 8.389009 33 H 5.760807 4.916598 6.853264 6.158541 7.023901 34 H 6.967824 6.391908 8.195883 7.711136 8.523085 35 H 6.166510 4.642332 7.104455 5.824447 6.957864 36 H 7.644664 6.333569 8.698547 7.566909 8.664593 37 H 6.465136 5.534322 7.557379 6.774401 7.692148 38 H 6.942364 5.233167 7.798748 6.318937 7.527565 39 H 8.744723 6.940904 9.629135 8.019341 9.306985 40 H 11.145354 10.214984 12.379603 11.546170 12.563178 41 H 11.165386 9.424062 12.096778 10.503939 11.796237 42 H 9.253826 8.553931 10.403628 9.784888 10.644606 43 H 2.922164 4.302747 4.253082 5.302017 5.281213 44 H 9.922115 8.408479 10.686204 9.292583 10.397962 45 H 1.084794 3.403045 2.134920 3.873655 3.386863 46 H 3.392925 1.083785 3.874582 2.150955 3.396735 47 H 2.150315 3.875023 1.084163 3.406665 2.154935 48 H 3.873202 2.150991 3.406541 1.084236 2.153638 31 32 33 34 35 31 C 0.000000 32 H 9.798153 0.000000 33 H 8.347776 3.339659 0.000000 34 H 9.900531 2.572217 1.783329 0.000000 35 H 8.206352 3.061745 4.242895 4.689596 0.000000 36 H 9.947896 2.508108 4.738451 4.531249 1.778308 37 H 9.004747 2.491105 4.902115 4.834341 1.775056 38 H 8.705580 4.038174 2.551546 3.500937 3.437019 39 H 10.463512 4.281355 4.511785 4.670960 3.443054 40 H 13.928010 4.517064 6.127440 4.697916 6.483232 41 H 12.946890 5.766223 6.579643 6.221885 5.501563 42 H 11.950563 4.681786 3.642534 2.538518 6.703485 43 H 6.624156 5.170640 4.620088 5.177118 5.922262 44 H 11.422943 6.866969 4.775423 5.185402 7.120069 45 H 4.588524 6.831149 5.977061 6.978938 6.622939 46 H 4.604681 5.578155 4.404781 5.887121 3.799957 47 H 2.671750 8.954748 7.753659 9.040014 8.119786 48 H 2.672722 8.058396 6.639486 8.248863 6.053288 36 37 38 39 40 36 H 0.000000 37 H 1.774837 0.000000 38 H 3.948936 4.793083 0.000000 39 H 3.061362 4.612227 2.410970 0.000000 40 H 5.015278 6.224013 5.996292 4.955084 0.000000 41 H 4.448657 6.220400 4.747002 2.505570 4.295531 42 H 6.215649 6.995782 4.581281 5.349945 4.198543 43 H 6.845377 5.662937 6.591699 8.270045 9.344354 44 H 7.143290 8.295755 3.773794 4.622766 6.600141 45 H 7.947619 6.664824 7.469001 9.249786 11.185330 46 H 5.511931 4.940628 4.305874 5.916292 9.449956 47 H 9.680891 8.464112 8.835534 10.689795 13.289161 48 H 7.819561 7.197401 6.406546 7.996787 11.886196 41 42 43 44 45 41 H 0.000000 42 H 6.132403 0.000000 43 H 10.426908 7.483979 0.000000 44 H 5.530260 4.165648 9.327123 0.000000 45 H 11.603247 9.284338 2.276181 10.376876 0.000000 46 H 8.400490 7.971770 4.767882 7.612244 4.292938 47 H 13.150615 11.234877 4.712648 11.635997 2.464208 48 H 10.448820 10.200702 6.321464 9.274664 4.957818 46 47 48 46 H 0.000000 47 H 4.958721 0.000000 48 H 2.488780 4.298144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892113 0.0619929 0.0599665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.3038961512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000216 -0.000153 0.000608 Rot= 1.000000 0.000042 -0.000015 0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406227 A.U. after 8 cycles NFock= 8 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 0.000004895 -0.000004062 -0.000008549 2 9 -0.000018481 0.000003427 0.000003374 3 9 0.000010629 0.000003026 0.000002642 4 8 0.000037208 0.000001903 0.000026494 5 7 -0.000002046 0.000009075 -0.000032145 6 7 -0.000015811 0.000014620 -0.000009372 7 7 0.000017938 -0.000007994 -0.000023074 8 7 0.000002927 -0.000008137 0.000019078 9 7 0.000011958 0.000003436 -0.000001579 10 6 -0.000033180 0.000020038 0.000000790 11 6 0.000006244 -0.000034506 0.000008807 12 6 0.000012494 0.000023960 0.000017305 13 6 0.000010930 -0.000004708 -0.000042278 14 6 -0.000003718 -0.000001688 -0.000017400 15 6 -0.000014473 -0.000021168 0.000020417 16 6 -0.000039838 -0.000017306 0.000018790 17 6 -0.000007898 0.000005676 -0.000013980 18 6 0.000000707 -0.000017047 0.000009974 19 6 0.000032225 -0.000000003 0.000030177 20 6 0.000002696 0.000003531 0.000000490 21 6 -0.000021405 -0.000019162 0.000029589 22 6 0.000008706 0.000009404 -0.000004644 23 6 -0.000016084 0.000003670 -0.000024412 24 6 0.000010896 -0.000008207 0.000018931 25 6 0.000006805 -0.000007042 0.000011265 26 6 0.000026088 -0.000002093 0.000017905 27 6 0.000011718 0.000024310 -0.000061687 28 6 -0.000007223 -0.000016263 0.000038239 29 6 -0.000020706 0.000000442 -0.000009894 30 6 0.000008113 0.000008455 -0.000021228 31 6 -0.000035084 -0.000001523 0.000010613 32 1 0.000023160 0.000011315 -0.000016746 33 1 0.000000431 0.000004392 0.000009350 34 1 0.000000421 0.000004354 -0.000011619 35 1 0.000000203 -0.000001668 -0.000003734 36 1 0.000003708 0.000005582 -0.000001167 37 1 -0.000005279 0.000006280 -0.000001957 38 1 -0.000021785 -0.000000506 0.000006141 39 1 -0.000003415 0.000003937 0.000001302 40 1 -0.000008328 -0.000003447 0.000000855 41 1 -0.000002742 0.000003146 -0.000007381 42 1 0.000001186 0.000003639 0.000004803 43 1 0.000007510 -0.000005207 0.000002829 44 1 0.000004848 -0.000003543 0.000001865 45 1 0.000001372 0.000000899 -0.000001270 46 1 0.000016285 0.000004766 0.000001790 47 1 0.000000471 -0.000003714 0.000008072 48 1 -0.000005275 0.000005711 -0.000007771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061687 RMS 0.000015351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058061 RMS 0.000012266 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.63D-07 DEPred=-1.14D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 5.0454D-01 3.5501D-02 Trust test= 7.56D-01 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00343 0.00464 0.00655 0.00722 0.00915 Eigenvalues --- 0.00998 0.01098 0.01272 0.01496 0.01509 Eigenvalues --- 0.01577 0.01579 0.01701 0.01745 0.01786 Eigenvalues --- 0.02000 0.02091 0.02102 0.02149 0.02155 Eigenvalues --- 0.02176 0.02184 0.02186 0.02194 0.02205 Eigenvalues --- 0.02208 0.02215 0.02236 0.02239 0.02271 Eigenvalues --- 0.02275 0.02286 0.02370 0.02401 0.02493 Eigenvalues --- 0.02558 0.02582 0.02684 0.03959 0.04879 Eigenvalues --- 0.05068 0.05458 0.05647 0.05733 0.05779 Eigenvalues --- 0.06043 0.06592 0.07444 0.09176 0.12547 Eigenvalues --- 0.14147 0.15874 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16023 0.16054 0.16241 0.16789 Eigenvalues --- 0.17345 0.18889 0.19851 0.21833 0.22227 Eigenvalues --- 0.22493 0.22572 0.23235 0.23604 0.23828 Eigenvalues --- 0.24197 0.24419 0.24622 0.24905 0.24983 Eigenvalues --- 0.25000 0.25000 0.25163 0.25591 0.26775 Eigenvalues --- 0.27530 0.28106 0.28931 0.29293 0.29669 Eigenvalues --- 0.30231 0.31786 0.32774 0.33911 0.34392 Eigenvalues --- 0.34458 0.34569 0.34591 0.34830 0.35209 Eigenvalues --- 0.35356 0.35461 0.35481 0.35515 0.35551 Eigenvalues --- 0.35620 0.35706 0.35829 0.35985 0.36059 Eigenvalues --- 0.36635 0.38852 0.39798 0.41900 0.42461 Eigenvalues --- 0.42966 0.43642 0.44983 0.45691 0.46280 Eigenvalues --- 0.46634 0.46984 0.47237 0.47420 0.47621 Eigenvalues --- 0.48014 0.48124 0.49025 0.49369 0.52399 Eigenvalues --- 0.52820 0.53575 0.54858 0.56631 0.60346 Eigenvalues --- 0.62308 0.65647 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.58919708D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91379 0.21058 -0.06222 -0.05356 0.01100 RFO-DIIS coefs: -0.00432 -0.01527 Iteration 1 RMS(Cart)= 0.00168752 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30014 -0.00000 -0.00008 0.00007 -0.00001 3.30013 R2 3.24378 0.00001 -0.00003 0.00009 0.00005 3.24384 R3 2.55637 -0.00000 -0.00004 0.00005 0.00001 2.55638 R4 2.53007 -0.00001 0.00007 -0.00011 -0.00004 2.53003 R5 2.65658 -0.00002 0.00005 -0.00008 -0.00002 2.65655 R6 1.83929 0.00000 0.00000 0.00001 0.00001 1.83930 R7 2.54870 -0.00000 -0.00001 0.00004 0.00003 2.54873 R8 2.73999 -0.00003 0.00007 -0.00014 -0.00007 2.73992 R9 2.53711 0.00001 -0.00004 0.00006 0.00002 2.53712 R10 2.44686 0.00002 0.00005 -0.00005 -0.00000 2.44686 R11 2.60807 0.00002 -0.00001 0.00003 0.00002 2.60809 R12 2.49862 -0.00001 0.00001 -0.00002 -0.00001 2.49861 R13 2.49654 -0.00001 0.00005 -0.00008 -0.00003 2.49651 R14 2.56057 0.00002 -0.00001 0.00002 0.00001 2.56058 R15 2.18771 0.00001 0.00000 -0.00000 -0.00000 2.18771 R16 2.94027 0.00003 -0.00007 0.00020 0.00013 2.94040 R17 2.92457 0.00001 0.00001 0.00000 0.00002 2.92458 R18 2.89455 0.00005 -0.00005 0.00017 0.00012 2.89467 R19 2.89258 0.00001 -0.00004 0.00009 0.00005 2.89263 R20 2.84784 0.00001 0.00001 0.00003 0.00004 2.84787 R21 2.07011 -0.00003 0.00000 -0.00005 -0.00005 2.07006 R22 2.06529 0.00000 -0.00001 0.00003 0.00001 2.06531 R23 2.05994 -0.00001 0.00001 -0.00004 -0.00003 2.05991 R24 2.63260 0.00005 -0.00001 0.00011 0.00010 2.63270 R25 2.63686 0.00002 -0.00003 0.00005 0.00002 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06050 R27 2.06443 -0.00000 0.00001 -0.00003 -0.00002 2.06441 R28 2.06372 -0.00001 0.00000 -0.00002 -0.00002 2.06371 R29 2.61484 -0.00002 0.00001 -0.00005 -0.00004 2.61480 R30 2.63012 -0.00000 0.00003 -0.00002 0.00000 2.63012 R31 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00002 -0.00003 -0.00001 2.58542 R33 2.78730 0.00002 -0.00001 0.00007 0.00006 2.78735 R34 2.62066 0.00002 -0.00002 0.00006 0.00005 2.62071 R35 2.04578 0.00001 -0.00000 0.00002 0.00002 2.04580 R36 2.61824 0.00000 -0.00002 0.00001 -0.00001 2.61824 R37 2.04687 0.00001 -0.00001 0.00003 0.00002 2.04688 R38 2.04315 -0.00000 -0.00000 0.00001 0.00000 2.04315 R39 2.04042 0.00001 -0.00001 0.00002 0.00002 2.04044 R40 2.64692 0.00002 0.00001 0.00001 0.00002 2.64694 R41 2.64625 0.00006 -0.00004 0.00014 0.00011 2.64635 R42 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04153 R43 2.61876 -0.00002 0.00002 -0.00007 -0.00006 2.61870 R44 2.04996 -0.00000 -0.00001 0.00002 0.00001 2.04997 R45 2.62080 -0.00003 0.00003 -0.00007 -0.00005 2.62075 R46 2.04806 -0.00001 0.00000 -0.00003 -0.00003 2.04803 R47 2.64514 0.00004 -0.00002 0.00009 0.00007 2.64521 R48 2.04877 0.00000 -0.00001 0.00002 0.00002 2.04879 R49 2.64344 0.00001 -0.00001 0.00002 0.00002 2.64345 R50 2.04891 0.00001 -0.00001 0.00004 0.00003 2.04894 R51 2.71831 -0.00002 0.00001 -0.00006 -0.00004 2.71827 A1 1.55957 0.00001 0.00001 0.00002 0.00003 1.55960 A2 1.87741 -0.00003 -0.00004 -0.00009 -0.00013 1.87728 A3 2.09687 -0.00001 0.00005 -0.00008 -0.00003 2.09684 A4 1.91220 0.00003 -0.00000 0.00009 0.00009 1.91229 A5 2.26539 -0.00002 -0.00004 -0.00002 -0.00007 2.26532 A6 1.95177 0.00001 -0.00004 0.00010 0.00006 1.95183 A7 1.79221 -0.00003 -0.00001 -0.00003 -0.00004 1.79218 A8 1.79096 0.00000 -0.00006 0.00017 0.00011 1.79107 A9 1.87139 -0.00001 -0.00005 -0.00003 -0.00008 1.87130 A10 1.90159 -0.00002 0.00002 -0.00027 -0.00024 1.90135 A11 1.93019 0.00001 0.00005 -0.00011 -0.00006 1.93013 A12 1.92140 0.00002 0.00008 0.00003 0.00011 1.92152 A13 1.90938 -0.00000 -0.00005 0.00018 0.00013 1.90951 A14 1.92906 0.00001 -0.00006 0.00019 0.00013 1.92919 A15 1.93893 -0.00002 -0.00005 0.00001 -0.00005 1.93888 A16 1.94743 0.00001 0.00007 -0.00006 0.00001 1.94744 A17 1.85795 0.00000 0.00003 -0.00001 0.00002 1.85797 A18 1.91960 0.00000 0.00001 -0.00003 -0.00002 1.91958 A19 1.91483 0.00000 -0.00009 0.00013 0.00004 1.91487 A20 1.88318 -0.00000 0.00003 -0.00002 0.00000 1.88318 A21 1.92866 -0.00004 0.00003 -0.00019 -0.00016 1.92849 A22 1.90019 0.00001 0.00002 0.00001 0.00003 1.90022 A23 1.87853 0.00001 -0.00007 0.00007 0.00000 1.87853 A24 1.89112 0.00001 0.00003 -0.00001 0.00001 1.89113 A25 1.95270 0.00001 -0.00001 0.00009 0.00009 1.95279 A26 1.91211 -0.00001 -0.00000 0.00003 0.00003 1.91215 A27 2.13395 0.00002 -0.00010 0.00018 0.00007 2.13403 A28 2.11411 -0.00001 0.00008 -0.00013 -0.00005 2.11406 A29 2.03511 -0.00001 0.00002 -0.00004 -0.00002 2.03509 A30 1.91380 0.00001 0.00006 -0.00007 -0.00001 1.91379 A31 1.92923 -0.00000 -0.00004 0.00005 0.00001 1.92924 A32 1.91963 -0.00001 -0.00000 -0.00002 -0.00002 1.91961 A33 1.90437 -0.00000 -0.00002 0.00004 0.00002 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00001 1.89972 A35 1.89672 0.00000 0.00000 -0.00001 -0.00000 1.89671 A36 1.98869 -0.00001 0.00003 -0.00008 -0.00005 1.98864 A37 2.11471 0.00003 -0.00003 0.00015 0.00013 2.11484 A38 2.17978 -0.00002 -0.00000 -0.00008 -0.00008 2.17970 A39 2.07460 0.00002 -0.00005 0.00012 0.00007 2.07468 A40 2.04828 -0.00002 0.00006 -0.00012 -0.00006 2.04822 A41 2.16028 -0.00000 -0.00001 -0.00001 -0.00001 2.16026 A42 2.12721 0.00001 -0.00001 0.00003 0.00002 2.12723 A43 2.06027 -0.00000 0.00008 -0.00011 -0.00003 2.06024 A44 2.09566 -0.00000 -0.00007 0.00008 0.00002 2.09568 A45 2.00296 -0.00000 0.00001 -0.00003 -0.00002 2.00295 A46 2.07414 0.00003 0.00001 0.00007 0.00008 2.07422 A47 2.20604 -0.00002 -0.00002 -0.00004 -0.00006 2.20598 A48 2.04286 0.00000 -0.00002 0.00004 0.00002 2.04288 A49 2.11535 0.00000 -0.00001 0.00003 0.00003 2.11538 A50 2.12497 -0.00001 0.00003 -0.00008 -0.00005 2.12493 A51 2.06805 -0.00000 -0.00002 0.00002 -0.00000 2.06805 A52 2.12569 0.00000 -0.00003 0.00004 0.00002 2.12570 A53 2.08945 -0.00000 0.00005 -0.00007 -0.00002 2.08943 A54 1.92659 -0.00002 0.00004 -0.00016 -0.00012 1.92647 A55 2.13893 0.00001 0.00000 0.00009 0.00009 2.13902 A56 2.21765 0.00001 -0.00005 0.00008 0.00003 2.21768 A57 1.92175 -0.00000 -0.00001 -0.00001 -0.00002 1.92173 A58 2.11119 0.00000 -0.00004 0.00008 0.00005 2.11123 A59 2.25020 -0.00000 0.00005 -0.00007 -0.00002 2.25018 A60 2.06731 -0.00000 -0.00002 0.00001 -0.00001 2.06730 A61 2.08302 -0.00000 -0.00002 0.00003 0.00001 2.08303 A62 2.13285 0.00000 0.00004 -0.00004 -0.00000 2.13285 A63 2.11977 -0.00003 0.00001 -0.00010 -0.00009 2.11968 A64 2.08315 0.00002 0.00001 0.00004 0.00006 2.08321 A65 2.08026 0.00001 -0.00002 0.00006 0.00003 2.08029 A66 2.00259 0.00001 0.00004 -0.00008 -0.00004 2.00254 A67 2.12444 -0.00001 -0.00001 -0.00001 -0.00002 2.12442 A68 2.15614 0.00000 -0.00003 0.00009 0.00006 2.15621 A69 2.10625 -0.00001 0.00001 -0.00003 -0.00002 2.10623 A70 2.09873 0.00000 0.00001 -0.00001 0.00001 2.09874 A71 2.07811 0.00000 -0.00002 0.00004 0.00002 2.07813 A72 2.10437 -0.00000 0.00003 -0.00005 -0.00002 2.10435 A73 2.07457 0.00001 0.00004 -0.00002 0.00002 2.07460 A74 2.10424 -0.00001 -0.00006 0.00006 0.00000 2.10424 A75 2.08774 -0.00001 -0.00001 -0.00000 -0.00001 2.08773 A76 2.10427 -0.00000 -0.00002 0.00000 -0.00002 2.10425 A77 2.09116 0.00001 0.00002 0.00000 0.00002 2.09118 A78 2.08924 -0.00001 -0.00002 -0.00000 -0.00002 2.08923 A79 2.10368 0.00000 -0.00001 0.00001 -0.00001 2.10367 A80 2.09027 0.00001 0.00003 -0.00001 0.00002 2.09029 A81 2.09848 0.00002 0.00001 0.00003 0.00004 2.09851 A82 2.09117 -0.00001 0.00001 -0.00002 -0.00001 2.09116 A83 2.09353 -0.00001 -0.00001 -0.00001 -0.00002 2.09351 A84 3.14085 -0.00001 -0.00001 -0.00033 -0.00034 3.14050 A85 3.14128 0.00000 0.00002 0.00012 0.00014 3.14141 D1 0.00645 -0.00000 -0.00009 0.00013 0.00005 0.00649 D2 -3.13363 -0.00000 0.00002 -0.00002 0.00001 -3.13362 D3 -0.00663 -0.00000 0.00009 -0.00021 -0.00012 -0.00675 D4 3.12546 0.00000 0.00000 0.00008 0.00008 3.12554 D5 -2.88140 -0.00001 -0.00039 -0.00019 -0.00058 -2.88197 D6 -0.80234 -0.00001 -0.00030 -0.00032 -0.00062 -0.80296 D7 1.32126 -0.00001 -0.00033 -0.00032 -0.00065 1.32061 D8 3.02861 0.00000 -0.00015 0.00026 0.00012 3.02873 D9 0.01513 0.00000 -0.00015 0.00032 0.00017 0.01531 D10 -1.02318 0.00001 0.00006 0.00057 0.00063 -1.02255 D11 1.05182 0.00000 0.00013 0.00044 0.00057 1.05239 D12 3.12308 0.00001 0.00009 0.00053 0.00062 3.12371 D13 1.96107 0.00001 0.00007 0.00050 0.00058 1.96165 D14 -2.24711 0.00000 0.00013 0.00038 0.00051 -2.24660 D15 -0.17585 0.00001 0.00010 0.00047 0.00057 -0.17528 D16 -0.02110 -0.00000 0.00017 -0.00039 -0.00022 -0.02133 D17 3.12580 0.00000 0.00006 0.00002 0.00007 3.12588 D18 -3.01839 -0.00000 0.00016 -0.00032 -0.00017 -3.01856 D19 0.12852 0.00000 0.00004 0.00009 0.00013 0.12865 D20 -0.00428 0.00000 0.00006 -0.00002 0.00005 -0.00424 D21 3.13572 0.00000 -0.00006 0.00014 0.00009 3.13581 D22 -0.00106 -0.00001 0.00001 -0.00016 -0.00015 -0.00121 D23 -3.13407 -0.00000 -0.00002 -0.00010 -0.00012 -3.13419 D24 -0.00475 -0.00000 0.00009 -0.00016 -0.00007 -0.00483 D25 3.13128 0.00000 0.00004 -0.00005 -0.00001 3.13126 D26 0.01678 0.00000 -0.00011 0.00027 0.00017 0.01695 D27 -3.13043 -0.00000 0.00001 -0.00016 -0.00015 -3.13057 D28 -0.00736 -0.00000 0.00001 -0.00007 -0.00006 -0.00741 D29 3.13991 -0.00000 0.00006 -0.00017 -0.00011 3.13980 D30 -0.90933 -0.00001 -0.00130 -0.00006 -0.00136 -0.91069 D31 1.23962 -0.00002 -0.00127 -0.00014 -0.00141 1.23821 D32 -2.99319 -0.00001 -0.00118 -0.00021 -0.00139 -2.99459 D33 -2.97559 0.00001 -0.00135 0.00026 -0.00108 -2.97667 D34 -0.82663 0.00000 -0.00132 0.00018 -0.00114 -0.82777 D35 1.22374 0.00001 -0.00123 0.00011 -0.00112 1.22262 D36 1.18453 -0.00001 -0.00129 -0.00011 -0.00140 1.18313 D37 -2.94970 -0.00002 -0.00126 -0.00019 -0.00146 -2.95116 D38 -0.89933 -0.00001 -0.00117 -0.00026 -0.00144 -0.90076 D39 1.29182 0.00000 0.00027 -0.00002 0.00024 1.29207 D40 -0.78868 0.00001 0.00021 0.00009 0.00029 -0.78838 D41 -2.89849 -0.00000 0.00020 -0.00000 0.00019 -2.89829 D42 -2.94378 -0.00001 0.00027 -0.00020 0.00007 -2.94371 D43 1.25891 -0.00001 0.00021 -0.00009 0.00012 1.25902 D44 -0.85090 -0.00001 0.00020 -0.00018 0.00002 -0.85089 D45 -0.83246 0.00001 0.00022 0.00017 0.00039 -0.83207 D46 -2.91297 0.00001 0.00017 0.00027 0.00044 -2.91253 D47 1.26041 0.00000 0.00015 0.00018 0.00034 1.26075 D48 -3.03669 0.00001 0.00047 0.00021 0.00068 -3.03601 D49 0.10832 0.00000 0.00048 -0.00002 0.00046 0.10878 D50 1.18909 0.00002 0.00052 0.00021 0.00073 1.18982 D51 -1.94909 0.00001 0.00054 -0.00002 0.00052 -1.94857 D52 -0.92936 -0.00001 0.00049 -0.00007 0.00042 -0.92894 D53 2.21565 -0.00002 0.00050 -0.00030 0.00021 2.21586 D54 1.10967 0.00000 0.00008 0.00017 0.00025 1.10992 D55 -0.99056 0.00000 0.00009 0.00013 0.00023 -0.99033 D56 -3.08504 0.00000 0.00011 0.00012 0.00024 -3.08480 D57 -1.05519 0.00000 0.00001 0.00027 0.00028 -1.05491 D58 3.12776 -0.00000 0.00003 0.00023 0.00026 3.12802 D59 1.03328 0.00000 0.00005 0.00022 0.00027 1.03356 D60 -3.12399 -0.00000 0.00003 0.00024 0.00027 -3.12372 D61 1.05896 -0.00000 0.00004 0.00020 0.00025 1.05921 D62 -1.03551 0.00000 0.00006 0.00019 0.00026 -1.03526 D63 1.86321 0.00001 0.00007 -0.00008 -0.00001 1.86320 D64 -1.27669 0.00001 0.00020 -0.00025 -0.00005 -1.27674 D65 -2.26005 -0.00000 0.00006 -0.00014 -0.00008 -2.26013 D66 0.88323 -0.00000 0.00019 -0.00031 -0.00012 0.88311 D67 -0.17188 -0.00000 -0.00002 -0.00002 -0.00004 -0.17192 D68 2.97140 -0.00000 0.00010 -0.00019 -0.00008 2.97132 D69 0.00865 0.00000 -0.00000 0.00008 0.00007 0.00873 D70 -3.14102 -0.00000 -0.00002 -0.00009 -0.00011 -3.14113 D71 -3.13621 0.00001 -0.00002 0.00029 0.00028 -3.13593 D72 -0.00270 0.00000 -0.00003 0.00013 0.00010 -0.00261 D73 3.13857 0.00000 0.00003 0.00003 0.00006 3.13863 D74 0.00634 0.00000 0.00006 -0.00001 0.00005 0.00640 D75 0.00021 -0.00000 0.00005 -0.00018 -0.00014 0.00007 D76 -3.13202 -0.00000 0.00007 -0.00022 -0.00015 -3.13216 D77 3.13671 -0.00001 -0.00001 -0.00017 -0.00019 3.13653 D78 -0.00285 -0.00000 -0.00002 -0.00012 -0.00013 -0.00299 D79 0.00309 -0.00000 0.00000 -0.00001 -0.00001 0.00308 D80 -3.13648 0.00000 -0.00000 0.00005 0.00004 -3.13643 D81 0.00170 0.00000 -0.00003 0.00012 0.00009 0.00179 D82 -3.14010 0.00000 -0.00000 0.00004 0.00003 -3.14007 D83 3.13373 0.00000 -0.00006 0.00016 0.00010 3.13384 D84 -0.00807 0.00000 -0.00003 0.00007 0.00004 -0.00803 D85 0.00586 0.00000 -0.00008 0.00026 0.00018 0.00604 D86 -3.12525 -0.00000 0.00002 -0.00007 -0.00005 -3.12530 D87 3.13811 0.00000 -0.00004 0.00019 0.00015 3.13826 D88 0.00700 -0.00000 0.00005 -0.00013 -0.00008 0.00692 D89 -2.95188 -0.00000 0.00001 -0.00027 -0.00027 -2.95215 D90 0.19002 -0.00000 -0.00003 -0.00013 -0.00017 0.18985 D91 0.19940 -0.00000 -0.00003 -0.00021 -0.00024 0.19916 D92 -2.94190 -0.00000 -0.00007 -0.00007 -0.00013 -2.94203 D93 3.14056 0.00000 -0.00000 0.00005 0.00004 3.14060 D94 -0.00099 -0.00000 0.00002 -0.00006 -0.00004 -0.00104 D95 -0.00307 -0.00000 -0.00000 -0.00001 -0.00001 -0.00308 D96 3.13856 -0.00000 0.00002 -0.00012 -0.00010 3.13846 D97 3.14034 -0.00000 0.00002 -0.00011 -0.00009 3.14025 D98 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00129 D99 -0.00105 -0.00000 -0.00001 -0.00002 -0.00003 -0.00108 D100 3.14050 0.00000 -0.00003 0.00009 0.00006 3.14056 D101 -3.13242 0.00000 -0.00003 0.00008 0.00005 -3.13237 D102 0.02367 -0.00000 -0.00004 0.00006 0.00002 0.02369 D103 0.00887 -0.00000 0.00001 -0.00006 -0.00005 0.00882 D104 -3.11822 -0.00000 0.00000 -0.00009 -0.00008 -3.11831 D105 3.13401 -0.00000 0.00003 -0.00008 -0.00005 3.13396 D106 -0.00536 -0.00000 0.00003 -0.00007 -0.00004 -0.00540 D107 -0.00729 0.00000 -0.00001 0.00006 0.00005 -0.00724 D108 3.13653 0.00000 -0.00001 0.00007 0.00006 3.13659 D109 -0.00452 0.00000 -0.00001 0.00004 0.00003 -0.00448 D110 -3.13907 -0.00000 -0.00000 -0.00001 -0.00001 -3.13908 D111 3.12275 0.00000 -0.00000 0.00007 0.00007 3.12281 D112 -0.01180 0.00000 0.00000 0.00002 0.00002 -0.01178 D113 0.00139 -0.00000 0.00000 -0.00004 -0.00003 0.00136 D114 -3.13882 0.00000 -0.00001 0.00002 0.00001 -3.13881 D115 3.14073 -0.00000 0.00001 -0.00005 -0.00004 3.14069 D116 0.00051 -0.00000 -0.00000 0.00001 0.00000 0.00051 D117 -0.00150 -0.00000 0.00001 -0.00002 -0.00001 -0.00151 D118 -3.13965 -0.00000 0.00002 -0.00008 -0.00006 -3.13971 D119 3.13311 0.00000 0.00000 0.00003 0.00003 3.13314 D120 -0.00505 -0.00000 0.00001 -0.00003 -0.00002 -0.00506 D121 0.00305 0.00000 -0.00001 0.00002 0.00001 0.00306 D122 3.14120 0.00000 -0.00002 0.00008 0.00006 3.14126 D123 -3.13990 -0.00000 0.00000 -0.00004 -0.00003 -3.13993 D124 -0.00176 0.00000 -0.00001 0.00002 0.00002 -0.00174 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007942 0.000006 NO RMS Displacement 0.001688 0.000004 NO Predicted change in Energy=-1.290736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745572 -1.571191 2.611527 2 9 0 -3.550073 -0.898615 1.750775 3 9 0 -6.946915 -0.978276 -1.466099 4 8 0 -0.786235 0.288963 -1.237294 5 7 0 -2.181493 2.002362 0.773723 6 7 0 1.563517 -1.046489 0.241475 7 7 0 -1.974313 2.737006 -0.338235 8 7 0 -3.800522 3.472633 0.760622 9 7 0 8.678926 0.815285 -1.720002 10 6 0 -1.504151 -0.188258 -0.126845 11 6 0 -0.870634 -1.549759 0.280699 12 6 0 -1.370705 0.828482 1.032280 13 6 0 -2.977432 -0.400376 -0.488569 14 6 0 -0.778991 -2.495770 -0.919200 15 6 0 0.492577 -1.364740 0.895973 16 6 0 -3.933806 -0.750496 0.462049 17 6 0 -3.426176 -0.253391 -1.801624 18 6 0 2.660478 -0.940981 1.072342 19 6 0 -5.271510 -0.950170 0.170024 20 6 0 -4.760296 -0.445709 -2.148394 21 6 0 -3.280421 2.443962 1.406091 22 6 0 2.404254 -1.186623 2.393642 23 6 0 -5.659057 -0.790638 -1.151955 24 6 0 3.963900 -0.574796 0.486989 25 6 0 -2.968647 3.607693 -0.300402 26 6 0 5.149595 -0.669108 1.226713 27 6 0 4.019091 -0.122239 -0.837110 28 6 0 6.364250 -0.310486 0.664279 29 6 0 5.229941 0.237324 -1.409726 30 6 0 6.406374 0.145516 -0.658480 31 6 0 7.665219 0.516689 -1.247266 32 1 0 -1.528082 -1.982154 1.042777 33 1 0 -0.323169 1.131426 1.105441 34 1 0 -1.695557 0.405712 1.983049 35 1 0 -0.110091 -2.072896 -1.669307 36 1 0 -1.765200 -2.647194 -1.364044 37 1 0 -0.386104 -3.464064 -0.601935 38 1 0 -1.010288 1.229443 -1.349728 39 1 0 -2.700025 0.009911 -2.561748 40 1 0 -5.980605 -1.217067 0.943297 41 1 0 -5.106839 -0.332590 -3.168373 42 1 0 -3.648145 1.992934 2.317310 43 1 0 3.082153 -1.154903 3.233474 44 1 0 -3.090152 4.364573 -1.061639 45 1 0 5.129501 -1.037988 2.246670 46 1 0 3.099089 -0.055789 -1.406088 47 1 0 7.281190 -0.386416 1.237762 48 1 0 5.271607 0.590074 -2.434143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432360 0.000000 3 F 8.726565 4.679013 0.000000 4 O 4.540928 4.240012 6.293825 0.000000 5 N 4.971470 3.353105 6.050641 2.987753 0.000000 6 N 2.561541 5.333728 8.680318 3.080832 4.858383 7 N 5.887225 4.479366 6.308896 2.865789 1.348731 8 N 7.037966 4.488979 5.888010 4.818023 2.187035 9 N 9.348557 12.827009 15.730487 9.492064 11.206093 10 C 3.804266 2.866332 5.660513 1.405788 2.463459 11 C 2.836431 3.124821 6.348156 2.385859 3.818244 12 C 3.568064 2.872063 6.371844 2.404922 1.449905 13 C 4.984191 2.364492 4.128720 2.416014 2.828437 14 C 3.955398 4.166361 6.375356 2.802851 5.006614 15 C 1.746355 4.158242 7.815035 2.986791 4.301508 16 C 5.214439 1.352777 3.584476 3.724976 3.278104 17 C 6.214176 3.612645 3.610213 2.753527 3.642811 18 C 2.536360 6.247641 9.937157 4.327472 5.674251 19 C 6.523180 2.337687 2.341937 4.861449 4.316260 20 C 7.364654 4.107710 2.351692 4.142826 4.602395 21 C 5.812327 3.371104 5.779652 4.225218 1.342588 22 C 1.716564 5.995851 10.118565 5.053738 5.815741 23 C 7.469427 3.589612 1.338832 4.991716 4.858245 24 C 3.982977 7.626389 11.091584 5.126696 6.670069 25 C 7.006824 4.985197 6.181956 4.081011 2.085771 26 C 4.703922 8.718460 12.396467 6.497947 7.815805 27 C 4.970764 8.036925 11.017337 4.839462 6.749515 28 C 6.078708 9.991004 13.497095 7.423257 8.853867 29 C 6.288940 9.400413 12.237511 6.018868 7.925413 30 C 6.759046 10.296871 13.424808 7.217286 8.902277 31 C 8.193354 11.695046 14.690040 8.454527 10.161169 32 H 2.792735 2.400784 6.055244 3.302580 4.046690 33 H 3.273322 3.866579 7.411995 2.532307 2.078927 34 H 3.203473 2.279134 6.433413 3.348299 2.061042 35 H 4.394247 4.990929 6.926879 2.494431 5.183323 36 H 4.823580 3.993169 5.444802 3.097654 5.134367 37 H 3.897435 4.703984 7.068957 3.827401 5.915883 38 H 5.159276 4.537869 6.334912 0.973315 2.545225 39 H 6.413641 4.488414 4.495891 2.344065 3.919707 40 H 6.939009 2.580876 2.606907 5.831345 4.982643 41 H 8.318178 5.190561 2.588538 4.773156 5.435970 42 H 5.665182 2.948158 5.833023 4.871268 2.129276 43 H 2.453512 6.800772 11.076975 6.085798 6.612463 44 H 7.964812 5.985178 6.601837 4.685028 3.126381 45 H 4.431282 8.694845 12.634399 6.992476 8.053815 46 H 4.896602 7.408609 10.088447 3.904239 6.072241 47 H 6.782715 10.855496 14.494831 8.465541 9.770566 48 H 7.114411 9.876830 12.356744 6.182278 8.236120 6 7 8 9 10 6 N 0.000000 7 N 5.212210 0.000000 8 N 7.033128 2.254700 0.000000 9 N 7.612006 10.913009 12.998138 0.000000 10 C 3.206681 2.970337 4.411693 10.355689 0.000000 11 C 2.485943 4.469623 5.834294 10.039438 1.555995 12 C 3.570791 2.425926 3.601297 10.419707 1.547624 13 C 4.644420 3.297274 4.151886 11.784096 1.531795 14 C 2.989135 5.398912 6.897338 10.052689 2.545249 15 C 1.294822 4.942988 6.469095 8.866349 2.533217 16 C 5.509703 4.079550 4.235767 12.895503 2.562446 17 C 5.449798 3.632064 4.537454 12.152458 2.550159 18 C 1.380144 6.082647 7.830816 6.863189 4.398725 19 C 6.836079 4.972434 4.698276 14.188153 3.855079 20 C 6.786974 4.600875 4.973624 13.505047 3.841279 21 C 6.083035 2.198742 1.321097 12.468000 3.526133 22 C 2.314800 6.483044 7.929354 7.765385 4.756597 23 C 7.360210 5.165632 5.028676 14.438817 4.321685 24 C 2.458579 6.849189 8.760297 5.388376 5.515957 25 C 6.518861 1.322206 1.355001 12.061457 4.072359 26 C 3.738057 8.049891 9.872986 4.831431 6.807031 27 C 2.836799 6.659207 8.753410 4.834512 5.569115 28 C 4.875192 8.934420 10.846375 3.508543 7.909017 29 C 4.221055 7.700504 9.834983 3.510813 6.868398 30 C 5.067944 8.778057 10.828863 2.596134 7.935392 31 C 6.472298 9.933615 12.009680 1.157687 9.264428 32 H 3.327993 4.937285 5.915935 10.938081 2.141646 33 H 3.008211 2.718154 4.206202 9.440380 2.157501 34 H 3.970332 3.301665 3.915508 11.023168 2.200248 35 H 2.739629 5.327498 7.090608 9.251539 2.806146 36 H 4.027444 5.485036 6.790362 11.008870 2.764991 37 H 3.218234 6.406653 7.850641 10.086509 3.493800 38 H 3.786326 2.055531 4.155825 9.705127 1.936290 39 H 5.210742 3.592730 4.923380 11.438430 2.719952 40 H 7.578616 5.772988 5.174883 15.037468 4.716173 41 H 7.525315 5.219657 5.623449 13.909087 4.717106 42 H 6.380329 3.226031 2.153139 13.024723 3.915125 43 H 3.357092 7.312448 8.654496 7.729323 5.767177 44 H 7.254953 2.101758 2.149608 12.310243 4.910959 45 H 4.091102 8.449643 10.114313 5.636268 7.096545 46 H 2.460473 5.888923 8.046677 5.656138 4.779521 47 H 5.841239 9.894638 11.744116 3.485128 8.892898 48 H 4.856666 7.842544 10.040876 3.488630 7.200022 11 12 13 14 15 11 C 0.000000 12 C 2.543811 0.000000 13 C 2.520208 2.530740 0.000000 14 C 1.530716 3.899878 3.067451 0.000000 15 C 1.507029 2.881080 3.858486 2.488165 0.000000 16 C 3.170919 3.063955 1.393165 3.860917 4.489816 17 C 3.542236 3.664209 1.395381 3.579738 4.885566 18 C 3.669614 4.402618 5.874924 4.267735 2.215959 19 C 4.442912 4.373027 2.449247 4.874219 5.824394 20 C 4.716873 4.819707 2.436324 4.643754 6.140477 21 C 4.798269 2.529135 3.431006 6.005421 5.385345 22 C 3.914241 4.490464 6.155312 4.777220 2.435004 23 C 5.055468 5.077637 2.789893 5.174620 6.508933 24 C 4.936176 5.542973 7.011721 5.306838 3.583485 25 C 5.598093 3.471811 4.012493 6.513812 6.175473 26 C 6.157406 6.692899 8.310414 6.564280 4.720288 27 C 5.215048 5.783459 7.010718 5.353689 4.121127 28 C 7.350270 7.827017 9.412978 7.636017 5.970065 29 C 6.577858 7.062676 8.283487 6.619493 5.506857 30 C 7.530661 7.987995 9.401206 7.659885 6.298428 31 C 8.914352 9.324241 10.708998 8.971467 7.718811 32 H 1.095429 2.815058 2.635840 2.162010 2.117974 33 H 2.858088 1.092913 3.454330 4.178934 2.634418 34 H 2.720728 1.090057 2.898600 4.204966 3.017311 35 H 2.157457 4.160014 3.523224 1.090372 2.728618 36 H 2.170206 4.240085 2.698916 1.092439 3.442372 37 H 2.162955 4.697451 4.014226 1.092067 2.724512 38 H 3.225176 2.442260 2.695841 3.757135 3.745872 39 H 3.722734 3.918442 2.131516 3.559041 4.902877 40 H 5.163480 5.044142 3.425824 5.671045 6.475039 41 H 5.596698 5.740407 3.423495 5.335578 6.995549 42 H 4.940953 2.862513 3.748433 6.233417 5.517223 43 H 4.949678 5.348552 7.151327 5.826753 3.494831 44 H 6.458131 4.454766 4.800610 7.240584 7.035142 45 H 6.334711 6.871035 8.579652 6.859893 4.840683 46 H 4.564635 5.167846 6.155053 4.607610 3.715742 47 H 8.289847 8.739193 10.402872 8.606299 6.867256 48 H 7.048147 7.496215 8.533047 6.958967 6.144111 16 17 18 19 20 16 C 0.000000 17 C 2.372554 0.000000 18 C 6.625204 6.766079 0.000000 19 C 1.383691 2.788934 7.983151 0.000000 20 C 2.755066 1.391801 8.104710 2.427113 0.000000 21 C 3.394509 4.193614 6.845693 4.124613 4.814000 22 C 6.640200 7.243279 1.368146 7.994857 8.515269 23 C 2.362861 2.386726 8.613059 1.386820 1.385510 24 C 7.899699 7.743015 1.475005 9.248469 9.114467 25 C 4.528429 4.167850 7.366268 5.128215 4.801577 26 C 9.115893 9.104258 2.508675 10.478312 10.471256 27 C 8.082765 7.508628 2.482373 9.381634 8.882665 28 C 10.309435 10.096355 3.779148 11.663807 11.475405 29 C 9.404976 8.678868 3.761809 10.685795 10.040767 30 C 10.439240 9.906813 4.267078 11.758398 11.281130 31 C 11.792577 11.131908 5.705507 13.096539 12.495265 32 H 2.764368 3.831709 4.316127 3.979942 4.794939 33 H 4.122169 4.471845 3.632921 5.449232 5.723888 34 H 2.942791 4.213456 4.649518 4.232365 5.214054 35 H 4.572987 3.784776 4.058809 5.593201 4.949916 36 H 3.411001 2.946287 5.332333 4.186581 3.798992 37 H 4.591481 4.581453 4.295442 5.548222 5.534939 38 H 3.968583 2.870457 4.904252 5.021790 4.184084 39 H 3.353174 1.083703 6.545671 3.872579 2.150155 40 H 2.153758 3.871481 8.646456 1.082590 3.412139 41 H 3.838048 2.167695 8.870458 3.399031 1.083165 42 H 3.324154 4.696899 7.067993 3.988485 5.208298 43 H 7.554337 8.277879 2.212253 8.900018 9.537896 44 H 5.403453 4.688933 8.110027 5.875526 5.206653 45 H 9.241810 9.497573 2.735786 10.606658 10.838610 46 H 7.309867 6.540228 2.668063 8.564518 7.903985 47 H 11.247685 11.131184 4.656810 12.610637 12.508675 48 H 9.742930 8.761447 4.632231 10.968653 10.089280 21 22 23 24 25 21 C 0.000000 22 C 6.817033 0.000000 23 C 4.760688 8.817315 0.000000 24 C 7.901762 2.538140 9.763915 0.000000 25 C 2.088921 7.688394 5.225779 8.134704 0.000000 26 C 8.988245 3.027614 11.067963 1.400700 9.302094 27 C 8.056067 3.765418 9.706309 1.400390 7.939076 28 C 10.057681 4.409068 12.169189 2.421357 10.167875 29 C 9.231703 4.947499 10.940450 2.420728 8.933466 30 C 10.167561 5.206439 12.111752 2.792244 10.000295 31 C 11.426360 6.620819 13.388597 4.230690 11.114403 32 H 4.774222 4.233317 4.827164 5.696615 5.926697 33 H 3.249382 3.804162 6.104250 4.655388 3.886753 34 H 2.645588 4.417303 5.193153 5.935407 4.133713 35 H 6.317521 4.859523 5.718642 4.846785 6.504947 36 H 5.990777 5.799812 4.319016 6.367397 6.457803 37 H 6.878518 4.684689 5.937487 5.334432 7.534599 38 H 3.771352 5.613313 5.072564 5.601014 3.254585 39 H 4.690971 7.213962 3.374058 7.351502 4.257919 40 H 4.572560 8.509423 2.162247 9.975666 5.822112 41 H 5.654270 9.385196 2.140256 9.782569 5.321931 42 H 1.081188 6.837173 4.881377 8.239329 3.149854 43 H 7.534819 1.079755 9.786390 2.942310 8.472471 44 H 3.132832 8.540682 5.760524 8.749587 1.080330 45 H 9.140970 2.733252 11.313921 2.160937 9.677288 46 H 7.406433 4.024863 8.792594 2.144995 7.173636 47 H 10.935584 5.075519 13.165263 3.406400 11.107565 48 H 9.556227 5.889472 11.091880 3.405881 9.031094 26 27 28 29 30 26 C 0.000000 27 C 2.415880 0.000000 28 C 1.385759 2.790945 0.000000 29 C 2.789066 1.386842 2.426572 0.000000 30 C 2.407708 2.408884 1.399787 1.398855 0.000000 31 C 3.722237 3.724339 2.455757 2.456627 1.438447 32 H 6.808032 6.145274 8.076301 7.524077 8.389091 33 H 5.762619 4.919390 6.855312 6.161372 7.026392 34 H 6.970179 6.394469 8.198328 7.713741 8.525648 35 H 6.166187 4.641957 7.104140 5.824126 6.957546 36 H 7.644557 6.333331 8.698405 7.566672 8.664391 37 H 6.465269 5.534334 7.557488 6.774420 7.692205 38 H 6.941665 5.233018 7.798167 6.318889 7.527257 39 H 8.742428 6.938181 9.626577 8.016435 9.304156 40 H 11.147284 10.215793 12.381243 11.546788 12.564217 41 H 11.163534 9.421340 12.094445 10.500794 11.793313 42 H 9.256139 8.556333 10.406070 9.787409 10.647142 43 H 2.921884 4.302779 4.252760 5.301943 5.280989 44 H 9.923102 8.409711 10.687408 9.294047 10.399375 45 H 1.084799 3.403132 2.134907 3.873725 3.386884 46 H 3.392990 1.083769 3.874605 2.150921 3.396701 47 H 2.150287 3.875071 1.084172 3.406739 2.154992 48 H 3.873280 2.150976 3.406625 1.084250 2.153673 31 32 33 34 35 31 C 0.000000 32 H 9.798229 0.000000 33 H 8.350297 3.339179 0.000000 34 H 9.903099 2.571782 1.783341 0.000000 35 H 8.206066 3.061753 4.244091 4.690086 0.000000 36 H 9.947693 2.508244 4.738753 4.530797 1.778311 37 H 9.004812 2.491033 4.902817 4.834457 1.775053 38 H 8.705339 4.038136 2.551390 3.500790 3.437722 39 H 10.460543 4.281865 4.511708 4.671273 3.441264 40 H 13.928854 4.518873 6.127666 4.698524 6.482366 41 H 12.943624 5.767352 6.579691 6.222466 5.499396 42 H 11.953146 4.681925 3.642292 2.538425 6.703873 43 H 6.623877 5.170857 4.620827 5.179343 5.922026 44 H 11.424477 6.866555 4.775529 5.185326 7.119764 45 H 4.588516 6.831121 5.978324 6.981059 6.622631 46 H 4.604617 5.578398 4.407845 5.889640 3.799584 47 H 2.671787 8.954757 7.755490 9.042395 8.119502 48 H 2.672721 8.058604 6.642532 8.251482 6.053021 36 37 38 39 40 36 H 0.000000 37 H 1.774822 0.000000 38 H 3.949482 4.793517 0.000000 39 H 3.060817 4.611247 2.410697 0.000000 40 H 5.013853 6.223759 5.995617 4.955100 0.000000 41 H 4.447420 6.219170 4.746488 2.505605 4.295532 42 H 6.215194 6.995836 4.581307 5.351310 4.199093 43 H 6.845505 5.663161 6.590821 8.268916 9.347853 44 H 7.142256 8.295225 3.773311 4.622295 6.597665 45 H 7.947560 6.665005 7.468087 9.247727 11.187730 46 H 5.511665 4.940604 4.306039 5.913509 9.450344 47 H 9.680790 8.464266 8.834858 10.687282 13.291046 48 H 7.819314 7.197410 6.406790 7.993735 11.886342 41 42 43 44 45 41 H 0.000000 42 H 6.134213 0.000000 43 H 10.426861 7.486330 0.000000 44 H 5.528896 4.165732 9.327913 0.000000 45 H 11.601850 9.286470 2.275760 10.377633 0.000000 46 H 8.397590 7.974090 4.768005 7.613472 4.293009 47 H 13.148391 11.237308 4.712256 11.637177 2.464185 48 H 10.445217 10.203249 6.321435 9.276294 4.957902 46 47 48 46 H 0.000000 47 H 4.958753 0.000000 48 H 2.488749 4.298237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891605 0.0619829 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2477047085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000043 0.000038 -0.000211 Rot= 1.000000 -0.000012 0.000006 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2417 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3524 3005. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406236 A.U. after 7 cycles NFock= 7 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 0.000005069 0.000006525 0.000006036 2 9 0.000007357 -0.000003535 -0.000014618 3 9 -0.000007269 -0.000002692 -0.000003108 4 8 0.000033168 -0.000015821 -0.000005389 5 7 -0.000005952 -0.000007425 -0.000024607 6 7 0.000012721 0.000005792 -0.000022097 7 7 0.000010434 0.000004669 0.000026793 8 7 -0.000042619 0.000019558 0.000000356 9 7 0.000006991 0.000012137 -0.000012540 10 6 -0.000004204 -0.000001145 -0.000002492 11 6 -0.000009693 0.000000396 -0.000011205 12 6 0.000009541 -0.000015549 0.000013428 13 6 0.000000443 0.000000313 0.000009161 14 6 -0.000001557 0.000005914 -0.000000300 15 6 -0.000006381 0.000001103 0.000010111 16 6 -0.000000481 -0.000000316 0.000008368 17 6 0.000002315 -0.000004675 -0.000002192 18 6 -0.000006240 -0.000004065 -0.000003455 19 6 0.000005465 -0.000002474 0.000004702 20 6 -0.000001835 0.000005014 -0.000002164 21 6 0.000028452 0.000022257 -0.000000810 22 6 -0.000004230 -0.000009976 -0.000002759 23 6 0.000007465 0.000006316 -0.000001523 24 6 -0.000008669 0.000007163 -0.000001558 25 6 -0.000004071 -0.000018782 0.000025461 26 6 -0.000000001 -0.000006881 0.000010790 27 6 -0.000000704 -0.000002851 -0.000000914 28 6 0.000017119 0.000001184 0.000004097 29 6 -0.000003195 0.000005727 -0.000010175 30 6 -0.000006726 0.000007280 -0.000008380 31 6 -0.000008186 -0.000016203 0.000027341 32 1 -0.000006847 0.000002698 -0.000004292 33 1 -0.000001446 -0.000005113 0.000006985 34 1 -0.000002257 -0.000002234 0.000000426 35 1 0.000001117 0.000001576 -0.000006940 36 1 0.000004618 0.000001725 -0.000000106 37 1 0.000001319 0.000001840 -0.000003339 38 1 -0.000015314 0.000000152 -0.000004997 39 1 -0.000005445 0.000001760 -0.000001856 40 1 -0.000001896 -0.000001625 -0.000001136 41 1 0.000001061 0.000003459 -0.000002075 42 1 0.000002344 -0.000000319 -0.000002858 43 1 -0.000003036 -0.000005894 0.000001592 44 1 0.000000190 -0.000002241 0.000007267 45 1 0.000002223 0.000001022 -0.000007097 46 1 0.000003131 0.000003357 -0.000000188 47 1 -0.000001932 -0.000001543 0.000000346 48 1 -0.000002357 0.000002423 0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042619 RMS 0.000009589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035991 RMS 0.000007723 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= -9.19D-08 DEPred=-1.29D-07 R= 7.12D-01 Trust test= 7.12D-01 RLast= 4.81D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00341 0.00445 0.00605 0.00751 0.00853 Eigenvalues --- 0.00968 0.01095 0.01272 0.01444 0.01504 Eigenvalues --- 0.01577 0.01697 0.01702 0.01734 0.01805 Eigenvalues --- 0.02012 0.02093 0.02103 0.02149 0.02155 Eigenvalues --- 0.02170 0.02184 0.02185 0.02193 0.02200 Eigenvalues --- 0.02209 0.02215 0.02236 0.02242 0.02272 Eigenvalues --- 0.02276 0.02287 0.02380 0.02405 0.02496 Eigenvalues --- 0.02559 0.02585 0.02843 0.03959 0.04877 Eigenvalues --- 0.05117 0.05462 0.05647 0.05738 0.05829 Eigenvalues --- 0.06409 0.06544 0.07618 0.09206 0.12510 Eigenvalues --- 0.14616 0.15820 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16017 0.16036 0.16162 0.16785 Eigenvalues --- 0.17418 0.19126 0.20330 0.21864 0.22221 Eigenvalues --- 0.22498 0.22938 0.23255 0.23601 0.23977 Eigenvalues --- 0.24194 0.24550 0.24596 0.24907 0.24980 Eigenvalues --- 0.25000 0.25010 0.25094 0.25377 0.26804 Eigenvalues --- 0.27867 0.28885 0.29142 0.29358 0.29765 Eigenvalues --- 0.31414 0.32507 0.33266 0.33830 0.34389 Eigenvalues --- 0.34478 0.34573 0.34574 0.34854 0.35226 Eigenvalues --- 0.35418 0.35454 0.35482 0.35504 0.35527 Eigenvalues --- 0.35608 0.35694 0.35892 0.36032 0.36151 Eigenvalues --- 0.36601 0.39548 0.39878 0.41885 0.42474 Eigenvalues --- 0.42968 0.43587 0.45017 0.45562 0.45768 Eigenvalues --- 0.46630 0.46885 0.47249 0.47410 0.47587 Eigenvalues --- 0.47907 0.48135 0.49307 0.49552 0.52672 Eigenvalues --- 0.52817 0.53640 0.54920 0.56629 0.60900 Eigenvalues --- 0.62297 0.65684 1.29524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.09272337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05410 0.25334 -0.14978 -0.05711 -0.04524 RFO-DIIS coefs: -0.00720 -0.01702 -0.03109 Iteration 1 RMS(Cart)= 0.00052444 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00010 0.00007 -0.00003 3.30010 R2 3.24384 -0.00001 0.00001 -0.00001 0.00000 3.24384 R3 2.55638 -0.00001 -0.00003 0.00001 -0.00002 2.55636 R4 2.53003 0.00001 0.00004 -0.00003 0.00000 2.53003 R5 2.65655 0.00001 0.00008 -0.00006 0.00003 2.65658 R6 1.83930 0.00000 0.00001 0.00000 0.00001 1.83931 R7 2.54873 -0.00003 0.00005 -0.00007 -0.00002 2.54871 R8 2.73992 0.00002 0.00005 -0.00001 0.00003 2.73996 R9 2.53712 0.00001 -0.00006 0.00006 0.00001 2.53713 R10 2.44686 0.00001 0.00002 -0.00000 0.00002 2.44688 R11 2.60809 -0.00000 -0.00003 0.00002 -0.00001 2.60808 R12 2.49861 0.00001 0.00000 0.00001 0.00001 2.49862 R13 2.49651 0.00001 0.00006 -0.00005 0.00001 2.49652 R14 2.56058 -0.00001 -0.00002 0.00001 -0.00001 2.56057 R15 2.18771 0.00001 -0.00001 0.00001 0.00001 2.18772 R16 2.94040 -0.00003 -0.00000 -0.00004 -0.00004 2.94037 R17 2.92458 0.00002 0.00001 0.00006 0.00007 2.92465 R18 2.89467 -0.00001 -0.00008 0.00009 0.00001 2.89468 R19 2.89263 -0.00000 0.00001 -0.00001 0.00000 2.89264 R20 2.84787 -0.00000 0.00003 -0.00001 0.00001 2.84788 R21 2.07006 0.00000 0.00003 -0.00004 -0.00001 2.07005 R22 2.06531 -0.00000 -0.00000 0.00000 0.00000 2.06531 R23 2.05991 0.00000 0.00002 -0.00002 -0.00001 2.05990 R24 2.63270 -0.00001 -0.00001 0.00004 0.00002 2.63272 R25 2.63689 0.00000 -0.00005 0.00004 -0.00000 2.63689 R26 2.06050 0.00000 -0.00001 0.00001 0.00000 2.06051 R27 2.06441 -0.00001 0.00001 -0.00002 -0.00001 2.06440 R28 2.06371 -0.00000 0.00000 -0.00001 -0.00001 2.06370 R29 2.61480 -0.00000 -0.00000 -0.00002 -0.00002 2.61477 R30 2.63012 0.00000 0.00003 -0.00002 0.00001 2.63014 R31 2.04790 -0.00000 0.00001 -0.00001 -0.00000 2.04790 R32 2.58542 0.00000 0.00001 -0.00000 0.00001 2.58543 R33 2.78735 -0.00000 0.00001 0.00001 0.00002 2.78737 R34 2.62071 0.00001 0.00000 0.00003 0.00003 2.62074 R35 2.04580 0.00000 -0.00001 0.00001 0.00001 2.04580 R36 2.61824 0.00000 -0.00002 0.00001 -0.00001 2.61823 R37 2.04688 0.00000 -0.00001 0.00001 0.00001 2.04689 R38 2.04315 -0.00001 0.00001 -0.00002 -0.00001 2.04314 R39 2.04044 0.00000 -0.00000 0.00001 0.00000 2.04045 R40 2.64694 0.00001 -0.00000 0.00003 0.00002 2.64696 R41 2.64635 0.00000 -0.00003 0.00006 0.00003 2.64638 R42 2.04153 -0.00000 0.00001 -0.00002 -0.00000 2.04152 R43 2.61870 0.00000 -0.00001 -0.00001 -0.00002 2.61869 R44 2.04997 -0.00001 0.00001 -0.00002 -0.00001 2.04996 R45 2.62075 -0.00000 0.00002 -0.00003 -0.00001 2.62074 R46 2.04803 -0.00000 0.00001 -0.00002 -0.00001 2.04801 R47 2.64521 0.00000 -0.00001 0.00004 0.00003 2.64524 R48 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R49 2.64345 0.00001 -0.00002 0.00003 0.00001 2.64346 R50 2.04894 -0.00000 -0.00000 0.00001 0.00001 2.04894 R51 2.71827 -0.00001 0.00002 -0.00004 -0.00002 2.71825 A1 1.55960 -0.00000 0.00004 -0.00003 0.00001 1.55961 A2 1.87728 -0.00001 0.00001 -0.00012 -0.00011 1.87717 A3 2.09684 0.00002 0.00006 0.00001 0.00007 2.09691 A4 1.91229 -0.00001 -0.00001 0.00001 -0.00000 1.91229 A5 2.26532 -0.00000 -0.00006 0.00002 -0.00004 2.26528 A6 1.95183 -0.00001 0.00001 -0.00003 -0.00002 1.95181 A7 1.79218 -0.00000 0.00010 -0.00012 -0.00002 1.79215 A8 1.79107 -0.00003 0.00013 -0.00018 -0.00005 1.79102 A9 1.87130 -0.00001 0.00012 -0.00018 -0.00007 1.87124 A10 1.90135 0.00001 0.00002 0.00001 0.00003 1.90138 A11 1.93013 0.00000 0.00002 0.00007 0.00009 1.93022 A12 1.92152 -0.00001 -0.00001 -0.00005 -0.00006 1.92145 A13 1.90951 -0.00000 -0.00005 0.00001 -0.00005 1.90947 A14 1.92919 0.00000 -0.00008 0.00014 0.00006 1.92925 A15 1.93888 0.00001 0.00006 -0.00005 0.00002 1.93890 A16 1.94744 -0.00001 0.00004 -0.00008 -0.00004 1.94740 A17 1.85797 -0.00000 -0.00002 -0.00002 -0.00004 1.85793 A18 1.91958 0.00000 0.00003 -0.00002 0.00001 1.91959 A19 1.91487 0.00000 -0.00006 0.00010 0.00004 1.91490 A20 1.88318 0.00000 -0.00005 0.00007 0.00002 1.88320 A21 1.92849 0.00004 0.00001 0.00007 0.00007 1.92857 A22 1.90022 -0.00001 0.00006 -0.00001 0.00005 1.90027 A23 1.87853 -0.00001 -0.00007 -0.00001 -0.00008 1.87845 A24 1.89113 -0.00001 -0.00003 0.00002 -0.00002 1.89112 A25 1.95279 -0.00001 0.00002 -0.00002 -0.00000 1.95279 A26 1.91215 0.00000 0.00001 -0.00004 -0.00002 1.91212 A27 2.13403 -0.00003 -0.00014 0.00005 -0.00008 2.13394 A28 2.11406 0.00002 0.00009 -0.00002 0.00007 2.11413 A29 2.03509 0.00000 0.00005 -0.00004 0.00001 2.03510 A30 1.91379 0.00000 -0.00001 0.00002 0.00002 1.91380 A31 1.92924 -0.00000 0.00002 -0.00002 -0.00000 1.92924 A32 1.91961 -0.00000 0.00001 -0.00002 -0.00002 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90439 A34 1.89972 -0.00000 -0.00001 0.00001 -0.00000 1.89972 A35 1.89671 0.00000 -0.00001 0.00001 -0.00000 1.89671 A36 1.98864 0.00001 -0.00002 0.00003 0.00001 1.98865 A37 2.11484 -0.00001 0.00002 0.00002 0.00004 2.11488 A38 2.17970 -0.00000 -0.00000 -0.00005 -0.00005 2.17965 A39 2.07468 -0.00001 -0.00007 0.00004 -0.00003 2.07465 A40 2.04822 0.00001 0.00009 -0.00006 0.00003 2.04825 A41 2.16026 0.00000 -0.00002 0.00002 -0.00000 2.16026 A42 2.12723 -0.00000 -0.00003 0.00002 -0.00001 2.12722 A43 2.06024 0.00001 0.00004 -0.00001 0.00003 2.06027 A44 2.09568 -0.00000 -0.00002 -0.00000 -0.00002 2.09565 A45 2.00295 0.00001 0.00001 0.00000 0.00001 2.00296 A46 2.07422 -0.00000 0.00000 0.00002 0.00002 2.07424 A47 2.20598 -0.00000 -0.00001 -0.00003 -0.00003 2.20595 A48 2.04288 -0.00000 -0.00002 0.00001 -0.00001 2.04287 A49 2.11538 0.00000 0.00000 0.00002 0.00003 2.11540 A50 2.12493 0.00000 0.00001 -0.00003 -0.00002 2.12491 A51 2.06805 -0.00000 -0.00002 0.00001 -0.00001 2.06805 A52 2.12570 -0.00000 -0.00002 0.00001 -0.00001 2.12570 A53 2.08943 0.00000 0.00003 -0.00002 0.00001 2.08944 A54 1.92647 0.00003 -0.00007 0.00010 0.00004 1.92651 A55 2.13902 -0.00001 0.00007 -0.00006 0.00001 2.13903 A56 2.21768 -0.00001 -0.00001 -0.00004 -0.00005 2.21763 A57 1.92173 0.00000 -0.00004 0.00003 -0.00001 1.92172 A58 2.11123 -0.00001 0.00000 -0.00001 -0.00001 2.11122 A59 2.25018 0.00000 0.00004 -0.00002 0.00002 2.25020 A60 2.06730 -0.00000 -0.00003 0.00001 -0.00002 2.06729 A61 2.08303 -0.00000 -0.00000 0.00001 0.00000 2.08304 A62 2.13285 0.00000 0.00003 -0.00002 0.00001 2.13286 A63 2.11968 -0.00000 0.00002 -0.00004 -0.00003 2.11965 A64 2.08321 -0.00000 0.00000 0.00002 0.00002 2.08323 A65 2.08029 0.00000 -0.00002 0.00003 0.00001 2.08031 A66 2.00254 0.00002 -0.00014 0.00019 0.00005 2.00259 A67 2.12442 -0.00001 0.00007 -0.00011 -0.00004 2.12438 A68 2.15621 -0.00001 0.00008 -0.00008 -0.00001 2.15620 A69 2.10623 -0.00000 0.00001 -0.00001 -0.00000 2.10622 A70 2.09874 0.00000 -0.00000 0.00001 0.00001 2.09875 A71 2.07813 -0.00000 -0.00001 -0.00000 -0.00001 2.07812 A72 2.10435 0.00000 0.00001 -0.00001 -0.00000 2.10434 A73 2.07460 0.00000 0.00001 0.00001 0.00002 2.07461 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-1.03526 -0.00000 -0.00009 -0.00000 -0.00009 -1.03535 D63 1.86320 -0.00001 -0.00031 -0.00010 -0.00041 1.86279 D64 -1.27674 -0.00001 -0.00039 0.00002 -0.00037 -1.27711 D65 -2.26013 -0.00000 -0.00018 -0.00023 -0.00041 -2.26054 D66 0.88311 -0.00000 -0.00026 -0.00010 -0.00037 0.88275 D67 -0.17192 0.00000 -0.00027 -0.00008 -0.00035 -0.17227 D68 2.97132 0.00000 -0.00035 0.00005 -0.00031 2.97101 D69 0.00873 -0.00000 -0.00000 -0.00000 -0.00000 0.00873 D70 -3.14113 0.00000 0.00003 0.00000 0.00003 -3.14110 D71 -3.13593 -0.00000 -0.00005 -0.00002 -0.00007 -3.13600 D72 -0.00261 -0.00000 -0.00002 -0.00002 -0.00003 -0.00264 D73 3.13863 -0.00000 -0.00006 0.00004 -0.00002 3.13861 D74 0.00640 -0.00000 -0.00004 -0.00000 -0.00004 0.00636 D75 0.00007 0.00000 -0.00001 0.00006 0.00005 0.00012 D76 -3.13216 0.00000 0.00001 0.00002 0.00003 -3.13214 D77 3.13653 0.00000 0.00005 -0.00002 0.00003 3.13656 D78 -0.00299 0.00000 0.00004 -0.00001 0.00003 -0.00296 D79 0.00308 -0.00000 0.00002 -0.00003 -0.00000 0.00308 D80 -3.13643 -0.00000 0.00001 -0.00001 -0.00001 -3.13644 D81 0.00179 -0.00000 0.00002 -0.00005 -0.00003 0.00176 D82 -3.14007 -0.00000 -0.00001 0.00000 -0.00001 -3.14008 D83 3.13384 -0.00000 0.00001 -0.00001 -0.00001 3.13383 D84 -0.00803 0.00000 -0.00003 0.00004 0.00002 -0.00801 D85 0.00604 -0.00000 -0.00011 0.00003 -0.00008 0.00596 D86 -3.12530 -0.00000 -0.00006 0.00002 -0.00005 -3.12535 D87 3.13826 -0.00000 0.00002 -0.00007 -0.00005 3.13821 D88 0.00692 -0.00000 0.00006 -0.00008 -0.00001 0.00691 D89 -2.95215 -0.00000 -0.00005 -0.00014 -0.00019 -2.95233 D90 0.18985 -0.00000 -0.00001 -0.00019 -0.00021 0.18964 D91 0.19916 -0.00000 -0.00018 -0.00004 -0.00022 0.19894 D92 -2.94203 -0.00000 -0.00014 -0.00010 -0.00024 -2.94227 D93 3.14060 -0.00000 0.00004 -0.00007 -0.00003 3.14058 D94 -0.00104 0.00000 -0.00001 0.00003 0.00002 -0.00101 D95 -0.00308 -0.00000 0.00006 -0.00008 -0.00002 -0.00310 D96 3.13846 0.00000 0.00001 0.00002 0.00003 3.13849 D97 3.14025 0.00000 -0.00006 0.00010 0.00004 3.14029 D98 -0.00129 0.00000 -0.00001 0.00000 -0.00001 -0.00130 D99 -0.00108 0.00000 -0.00003 0.00005 0.00002 -0.00106 D100 3.14056 -0.00000 0.00002 -0.00005 -0.00003 3.14053 D101 -3.13237 -0.00000 0.00001 -0.00004 -0.00003 -3.13240 D102 0.02369 -0.00000 0.00001 -0.00006 -0.00005 0.02364 D103 0.00882 0.00000 -0.00002 0.00001 -0.00001 0.00881 D104 -3.11831 0.00000 -0.00002 -0.00000 -0.00002 -3.11833 D105 3.13396 0.00000 -0.00002 0.00004 0.00003 3.13399 D106 -0.00540 0.00000 -0.00001 0.00005 0.00004 -0.00536 D107 -0.00724 -0.00000 0.00002 -0.00001 0.00001 -0.00723 D108 3.13659 -0.00000 0.00002 -0.00000 0.00002 3.13660 D109 -0.00448 -0.00000 0.00001 -0.00001 0.00000 -0.00448 D110 -3.13908 0.00000 -0.00000 0.00000 -0.00000 -3.13908 D111 3.12281 -0.00000 0.00001 0.00001 0.00002 3.12283 D112 -0.01178 0.00000 0.00000 0.00002 0.00002 -0.01177 D113 0.00136 0.00000 -0.00001 0.00000 -0.00000 0.00136 D114 -3.13881 -0.00000 0.00000 -0.00000 0.00000 -3.13881 D115 3.14069 0.00000 -0.00001 -0.00000 -0.00001 3.14067 D116 0.00051 -0.00000 -0.00000 -0.00001 -0.00001 0.00050 D117 -0.00151 0.00000 0.00000 -0.00000 0.00000 -0.00151 D118 -3.13971 0.00000 -0.00001 0.00001 0.00001 -3.13971 D119 3.13314 -0.00000 0.00001 -0.00001 0.00001 3.13314 D120 -0.00506 0.00000 0.00000 0.00001 0.00001 -0.00506 D121 0.00306 -0.00000 -0.00000 0.00000 -0.00000 0.00306 D122 3.14126 -0.00000 0.00001 -0.00001 -0.00001 3.14126 D123 -3.13993 0.00000 -0.00001 0.00001 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00001 -0.00001 -0.00175 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002269 0.000006 NO RMS Displacement 0.000524 0.000004 NO Predicted change in Energy=-5.434927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745319 -1.570366 2.611431 2 9 0 -3.549795 -0.898627 1.750591 3 9 0 -6.946933 -0.978777 -1.465968 4 8 0 -0.786208 0.289210 -1.237496 5 7 0 -2.181643 2.002458 0.773920 6 7 0 1.563557 -1.046323 0.241332 7 7 0 -1.974944 2.737178 -0.338062 8 7 0 -3.800783 3.472663 0.761575 9 7 0 8.678907 0.814681 -1.720492 10 6 0 -1.504184 -0.188064 -0.127089 11 6 0 -0.870594 -1.549534 0.280368 12 6 0 -1.370730 0.828575 1.032171 13 6 0 -2.977456 -0.400314 -0.488794 14 6 0 -0.778719 -2.495422 -0.919613 15 6 0 0.492534 -1.364398 0.895805 16 6 0 -3.933706 -0.750547 0.461924 17 6 0 -3.426314 -0.253445 -1.801822 18 6 0 2.660436 -0.940724 1.072287 19 6 0 -5.271398 -0.950399 0.170019 20 6 0 -4.760448 -0.445927 -2.148474 21 6 0 -3.280210 2.444120 1.406878 22 6 0 2.404075 -1.186080 2.393617 23 6 0 -5.659074 -0.790932 -1.151945 24 6 0 3.963973 -0.574781 0.487014 25 6 0 -2.969384 3.607736 -0.299811 26 6 0 5.149527 -0.668842 1.227017 27 6 0 4.019426 -0.122750 -0.837271 28 6 0 6.364297 -0.310498 0.664675 29 6 0 5.230393 0.236534 -1.409799 30 6 0 6.406673 0.144973 -0.658275 31 6 0 7.665644 0.515846 -1.246952 32 1 0 -1.528095 -1.982024 1.042341 33 1 0 -0.323198 1.131537 1.105314 34 1 0 -1.695496 0.405674 1.982908 35 1 0 -0.109829 -2.072391 -1.669645 36 1 0 -1.764868 -2.646964 -1.364531 37 1 0 -0.385706 -3.463676 -0.602394 38 1 0 -1.010982 1.229475 -1.350340 39 1 0 -2.700276 0.009915 -2.562032 40 1 0 -5.980413 -1.217383 0.943340 41 1 0 -5.107084 -0.332893 -3.168434 42 1 0 -3.647445 1.993161 2.318321 43 1 0 3.081892 -1.154277 3.233515 44 1 0 -3.091289 4.364565 -1.061032 45 1 0 5.129226 -1.037290 2.247121 46 1 0 3.099546 -0.056476 -1.406454 47 1 0 7.281121 -0.386233 1.238372 48 1 0 5.272255 0.588873 -2.434352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431735 0.000000 3 F 8.726162 4.679020 0.000000 4 O 4.540688 4.239933 6.294007 0.000000 5 N 4.970777 3.352912 6.050855 2.988018 0.000000 6 N 2.561544 5.333483 8.680315 3.080905 4.858522 7 N 5.886788 4.479030 6.308817 2.866116 1.348719 8 N 7.037126 4.488799 5.888593 4.818539 2.187068 9 N 9.348574 12.826730 15.730485 9.491987 11.206448 10 C 3.804012 2.866200 5.660508 1.405804 2.463565 11 C 2.836453 3.124636 6.348020 2.385795 3.818258 12 C 3.567442 2.871876 6.371912 2.404989 1.449923 13 C 4.983921 2.364473 4.128710 2.416105 2.828617 14 C 3.955590 4.166366 6.375389 2.802727 5.006712 15 C 1.746338 4.157887 7.814880 2.986734 4.301372 16 C 5.213996 1.352767 3.584466 3.725033 3.278125 17 C 6.213985 3.612637 3.610217 2.753742 3.643178 18 C 2.536354 6.247306 9.937089 4.327493 5.674247 19 C 6.522709 2.337692 2.341939 4.861549 4.316322 20 C 7.364409 4.107715 2.351693 4.143053 4.602738 21 C 5.811362 3.371168 5.780513 4.225683 1.342591 22 C 1.716564 5.995388 10.118337 5.053650 5.815412 23 C 7.469054 3.589620 1.338834 4.991878 4.858447 24 C 3.982973 7.626152 11.091673 5.126854 6.670313 25 C 7.006218 4.984810 6.181984 4.081436 2.085749 26 C 4.703871 8.718092 12.396475 6.498049 7.815830 27 C 4.970806 8.036922 11.017671 4.839836 6.750237 28 C 6.078654 9.990711 13.497225 7.423451 8.854083 29 C 6.288964 9.400444 12.237950 6.019299 7.926247 30 C 6.759016 10.296747 13.425125 7.217607 8.902843 31 C 8.193308 11.694958 14.690448 8.454895 10.161840 32 H 2.792833 2.400549 6.054909 3.302508 4.046637 33 H 3.272674 3.866377 7.412070 2.532322 2.078977 34 H 3.202711 2.278946 6.433432 3.348339 2.060998 35 H 4.394419 4.990901 6.927010 2.494274 5.183417 36 H 4.823730 3.993323 5.444900 3.097585 5.134568 37 H 3.897757 4.703985 7.068960 3.827259 5.915932 38 H 5.159392 4.537638 6.334451 0.973321 2.545669 39 H 6.413590 4.488413 4.495883 2.344367 3.920176 40 H 6.938486 2.580923 2.606887 5.831435 4.982643 41 H 8.317981 5.190570 2.588552 4.773416 5.436379 42 H 5.664010 2.948608 5.834371 4.871751 2.129281 43 H 2.453506 6.800271 11.076700 6.085705 6.612064 44 H 7.964292 5.984700 6.601611 4.685408 3.126348 45 H 4.431200 8.694318 12.634243 6.992463 8.053521 46 H 4.896697 7.408771 10.088901 3.904758 6.073237 47 H 6.782638 10.855121 14.494899 8.465693 9.770644 48 H 7.114450 9.876992 12.357340 6.182818 8.237222 6 7 8 9 10 6 N 0.000000 7 N 5.212635 0.000000 8 N 7.033351 2.254735 0.000000 9 N 7.611853 10.913829 12.998777 0.000000 10 C 3.206770 2.970382 4.411917 10.355664 0.000000 11 C 2.485927 4.469670 5.834384 10.039219 1.555975 12 C 3.570813 2.425981 3.601330 10.419816 1.547659 13 C 4.644481 3.297212 4.152257 11.784061 1.531800 14 C 2.988969 5.399005 6.897630 10.052108 2.545249 15 C 1.294835 4.943056 6.468983 8.866234 2.533170 16 C 5.509632 4.079333 4.235913 12.895383 2.562402 17 C 5.449949 3.632202 4.538184 12.152526 2.550214 18 C 1.380139 6.082992 7.830829 6.863166 4.398756 19 C 6.836000 4.972221 4.698523 14.188043 3.855040 20 C 6.787097 4.600954 4.974403 13.505131 3.841321 21 C 6.083072 2.198731 1.321102 12.468200 3.526431 22 C 2.314808 6.483042 7.928916 7.765466 4.756520 23 C 7.360220 5.165538 5.029219 14.438800 4.321678 24 C 2.458599 6.849858 8.760629 5.388348 5.516104 25 C 6.519252 1.322212 1.354995 12.062429 4.072437 26 C 3.738081 8.050375 9.873032 4.831684 6.807100 27 C 2.836841 6.660396 8.754369 4.834214 5.569460 28 C 4.875219 8.935141 10.846683 3.508913 7.909163 29 C 4.221095 7.701865 9.836134 3.510418 6.868781 30 C 5.067964 8.779156 10.829666 2.596124 7.935662 31 C 6.472312 9.934854 12.010658 1.157690 9.264735 32 H 3.327981 4.937211 5.915872 10.937902 2.141594 33 H 3.008219 2.718397 4.206260 9.440524 2.157519 34 H 3.970241 3.301652 3.915393 11.023190 2.200276 35 H 2.739501 5.327637 7.090952 9.250927 2.806135 36 H 4.027314 5.485139 6.790810 11.008276 2.765033 37 H 3.217933 6.406726 7.850857 10.085717 3.493786 38 H 3.786941 2.055990 4.156329 9.705824 1.936236 39 H 5.211023 3.593064 4.924236 11.438604 2.720071 40 H 7.578493 5.772723 5.174974 15.037319 4.716137 41 H 7.525486 5.219831 5.624380 13.909242 4.717165 42 H 6.380194 3.226018 2.153113 13.024584 3.915525 43 H 3.357106 7.312399 8.653917 7.729526 5.767089 44 H 7.255442 2.101737 2.149597 12.311543 4.910966 45 H 4.091121 8.449794 10.113931 5.636665 7.096491 46 H 2.460540 5.890366 8.047964 5.655688 4.780002 47 H 5.841263 9.895230 11.744233 3.485811 8.892994 48 H 4.856706 7.844204 10.042421 3.487960 7.200501 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520156 2.530824 0.000000 14 C 1.530718 3.899858 3.067495 0.000000 15 C 1.507035 2.880882 3.858419 2.488180 0.000000 16 C 3.170805 3.063928 1.393178 3.860982 4.489618 17 C 3.542184 3.664384 1.395381 3.579736 4.885568 18 C 3.669599 4.402537 5.874933 4.267615 2.215953 19 C 4.442771 4.373015 2.449245 4.874275 5.824180 20 C 4.716798 4.819859 2.436325 4.643780 6.140443 21 C 4.798390 2.529131 3.431623 6.005755 5.385128 22 C 3.914253 4.490159 6.155209 4.777242 2.435001 23 C 5.055348 5.077702 2.789880 5.174663 6.508796 24 C 4.936180 5.543073 7.011852 5.306654 3.583503 25 C 5.598121 3.471830 4.012511 6.513962 6.175475 26 C 6.157403 6.692831 8.310473 6.564184 4.720285 27 C 5.215086 5.783911 7.011051 5.353368 4.121191 28 C 7.350275 7.827080 9.413123 7.635871 5.970069 29 C 6.577898 7.063184 8.283876 6.619160 5.506914 30 C 7.530672 7.988300 9.401486 7.659624 6.298445 31 C 8.914362 9.324605 10.709328 8.971184 7.718823 32 H 1.095426 2.815019 2.635683 2.162037 2.117988 33 H 2.858027 1.092913 3.454393 4.178834 2.634199 34 H 2.720652 1.090054 2.898681 4.204934 3.017023 35 H 2.157473 4.159962 3.523285 1.090374 2.728667 36 H 2.170200 4.240152 2.699022 1.092432 3.442376 37 H 2.162943 4.697392 4.014257 1.092064 2.724495 38 H 3.225184 2.442642 2.695458 3.756904 3.746185 39 H 3.722749 3.918698 2.131533 3.559022 4.903000 40 H 5.163343 5.044106 3.425838 5.671120 6.474790 41 H 5.596633 5.740595 3.423497 5.335586 6.995553 42 H 4.941138 2.862494 3.749333 6.233873 5.516899 43 H 4.949692 5.348221 7.151206 5.826788 3.494827 44 H 6.458127 4.454778 4.800467 7.240676 7.035198 45 H 6.334694 6.870735 8.579584 6.859895 4.840658 46 H 4.564713 5.168518 6.155508 4.607212 3.715853 47 H 8.289843 8.739154 10.402966 8.606195 6.867247 48 H 7.048197 7.496899 8.533546 6.958562 6.144180 16 17 18 19 20 16 C 0.000000 17 C 2.372574 0.000000 18 C 6.625061 6.766194 0.000000 19 C 1.383679 2.788949 7.982993 0.000000 20 C 2.755081 1.391808 8.104792 2.427132 0.000000 21 C 3.394981 4.194516 6.845465 4.125216 4.814976 22 C 6.639925 7.243270 1.368150 7.994550 8.515210 23 C 2.362858 2.386724 8.613008 1.386835 1.385506 24 C 7.899674 7.743278 1.475014 9.248440 9.114708 25 C 4.528221 4.168158 7.366547 5.128021 4.801838 26 C 9.115765 9.104475 2.508672 10.478177 10.471448 27 C 8.082967 7.509093 2.482407 9.381847 8.883124 28 C 10.309394 10.096678 3.779142 11.663771 11.475717 29 C 9.405232 8.679420 3.761830 10.686077 10.041329 30 C 10.439361 9.907274 4.267069 11.758540 11.281598 31 C 11.792749 11.132440 5.705485 13.096745 12.495819 32 H 2.764124 3.831511 4.316132 3.979637 4.794684 33 H 4.122130 4.472018 3.632827 5.449212 5.724047 34 H 2.942758 4.213592 4.649319 4.232325 5.214161 35 H 4.573062 3.784852 4.058722 5.593302 4.950043 36 H 3.411186 2.946278 5.332228 4.186756 3.799030 37 H 4.591530 4.581431 4.295210 5.548259 5.534938 38 H 3.968263 2.869968 4.904915 5.021403 4.183597 39 H 3.353202 1.083701 6.545932 3.872593 2.150147 40 H 2.153765 3.871500 8.646239 1.082593 3.412150 41 H 3.838066 2.167701 8.870600 3.399056 1.083168 42 H 3.325070 4.698055 7.067506 3.989607 5.209624 43 H 7.554028 8.277854 2.212270 8.899664 9.537812 44 H 5.403094 4.689033 8.110455 5.875134 5.206673 45 H 9.241531 9.497664 2.735779 10.606361 10.838663 46 H 7.310213 6.540792 2.668120 8.564874 7.904541 47 H 11.247576 11.131468 4.656799 12.610527 12.508944 48 H 9.743315 8.762117 4.632254 10.969080 10.089978 21 22 23 24 25 21 C 0.000000 22 C 6.816385 0.000000 23 C 4.761526 8.817116 0.000000 24 C 7.901778 2.538130 9.764012 0.000000 25 C 2.088875 7.688257 5.225787 8.135353 0.000000 26 C 8.987956 3.027540 11.067982 1.400711 9.302529 27 C 8.056656 3.765457 9.706640 1.400406 7.940331 28 C 10.057599 4.408995 12.169321 2.421356 10.168598 29 C 9.232414 4.947512 10.940872 2.420734 8.934955 30 C 10.167922 5.206394 12.112056 2.792225 10.001484 31 C 11.426844 6.620755 13.388981 4.230659 11.115785 32 H 4.774258 4.233372 4.826860 5.696624 5.926558 33 H 3.249267 3.803826 6.104316 4.655497 3.886931 34 H 2.645447 4.416883 5.193180 5.935367 4.133618 35 H 6.317846 4.859563 5.718765 4.846635 6.505178 36 H 5.991335 5.799823 4.319130 6.367242 6.457999 37 H 6.878763 4.684699 5.937506 5.334063 7.534707 38 H 3.771871 5.613798 5.072097 5.601908 3.255008 39 H 4.691900 7.214102 3.374047 7.351922 4.258448 40 H 4.573027 8.509050 2.162253 9.975569 5.821812 41 H 5.655329 9.385193 2.140262 9.782887 5.322341 42 H 1.081182 6.836237 4.882681 8.239034 3.149799 43 H 7.534017 1.079757 9.786152 2.942304 8.472255 44 H 3.132790 8.540684 5.760290 8.750445 1.080328 45 H 9.140287 2.733139 11.313787 2.160951 9.677325 46 H 7.407368 4.024950 8.793045 2.145015 7.175167 47 H 10.935310 5.075424 13.165336 3.406401 11.108134 48 H 9.557282 5.889499 11.092447 3.405888 9.032962 26 27 28 29 30 26 C 0.000000 27 C 2.415911 0.000000 28 C 1.385750 2.790969 0.000000 29 C 2.789093 1.386836 2.426607 0.000000 30 C 2.407704 2.408872 1.399802 1.398859 0.000000 31 C 3.722210 3.724318 2.455741 2.456620 1.438434 32 H 6.808024 6.145310 8.076291 7.524104 8.389086 33 H 5.762543 4.919884 6.855378 6.161915 7.026715 34 H 6.969957 6.394762 8.198226 7.714079 8.525783 35 H 6.166151 4.641626 7.104056 5.823798 6.957325 36 H 7.644472 6.333066 8.698280 7.566392 8.664168 37 H 6.465032 5.533728 7.557151 6.773774 7.691676 38 H 6.942495 5.234191 7.799136 6.320144 7.528393 39 H 8.742827 6.938790 9.627086 8.017139 9.304787 40 H 11.147059 10.215947 12.381113 11.547004 12.564278 41 H 11.163822 9.421872 12.094867 10.501451 11.793891 42 H 9.255481 8.556620 10.405592 9.787779 10.647123 43 H 2.921780 4.302827 4.252656 5.301960 5.280933 44 H 9.923780 8.411203 10.688422 9.295841 10.400887 45 H 1.084795 3.403163 2.134892 3.873749 3.386879 46 H 3.393019 1.083762 3.874622 2.150901 3.396681 47 H 2.150277 3.875097 1.084174 3.406778 2.155020 48 H 3.873310 2.150966 3.406669 1.084253 2.153695 31 32 33 34 35 31 C 0.000000 32 H 9.798216 0.000000 33 H 8.350678 3.339162 0.000000 34 H 9.903286 2.571729 1.783326 0.000000 35 H 8.205828 3.061782 4.243946 4.690021 0.000000 36 H 9.947449 2.508234 4.738735 4.530867 1.778309 37 H 9.004236 2.491084 4.902668 4.834378 1.775051 38 H 8.706537 4.038075 2.552033 3.501107 3.437492 39 H 10.461248 4.281744 4.511980 4.671477 3.441333 40 H 13.928974 4.518585 6.127621 4.698460 6.482475 41 H 12.944305 5.767098 6.579897 6.222599 5.499526 42 H 11.953226 4.682079 3.642032 2.538251 6.704275 43 H 6.623796 5.170918 4.620479 5.178890 5.922076 44 H 11.426233 6.866362 4.775756 5.185231 7.119966 45 H 4.588484 6.831101 5.977999 6.980601 6.622702 46 H 4.604589 5.578475 4.408575 5.890144 3.799114 47 H 2.671785 8.954735 7.755450 9.042185 8.119473 48 H 2.672745 8.058639 6.643254 8.251988 6.052597 36 37 38 39 40 36 H 0.000000 37 H 1.774813 0.000000 38 H 3.949091 4.793335 0.000000 39 H 3.060719 4.611210 2.410237 0.000000 40 H 5.014059 6.223815 5.995276 4.955118 0.000000 41 H 4.447403 6.219146 4.746000 2.505587 4.295546 42 H 6.215967 6.996184 4.581836 5.352405 4.200108 43 H 6.845526 5.663193 6.591329 8.269050 9.347420 44 H 7.142341 8.295293 3.773614 4.622647 6.597173 45 H 7.947554 6.664950 7.468742 9.248011 11.187330 46 H 5.511344 4.939889 4.307350 5.914196 9.450656 47 H 9.680699 8.464001 8.835775 10.687764 13.290829 48 H 7.818968 7.196648 6.408160 7.994545 11.886711 41 42 43 44 45 41 H 0.000000 42 H 6.135597 0.000000 43 H 10.426838 7.485180 0.000000 44 H 5.529076 4.165680 9.327857 0.000000 45 H 11.602003 9.285400 2.275574 10.377899 0.000000 46 H 8.398200 7.974763 4.768101 7.615206 4.293042 47 H 13.148780 11.236608 4.712114 11.638051 2.464164 48 H 10.446014 10.203968 6.321470 9.278509 4.957929 46 47 48 46 H 0.000000 47 H 4.958771 0.000000 48 H 2.488717 4.298288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891696 0.0619785 0.0599667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2349771197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000026 0.000030 0.000021 Rot= 1.000000 0.000009 -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 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3358 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3362 2954. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406238 A.U. after 6 cycles NFock= 6 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 0.000008496 -0.000008941 0.000008264 2 9 0.000000606 -0.000005663 -0.000007074 3 9 -0.000005232 -0.000000097 -0.000003323 4 8 -0.000004644 0.000005510 0.000000757 5 7 0.000007827 0.000001575 -0.000001499 6 7 0.000007180 -0.000005147 -0.000014184 7 7 -0.000013216 -0.000016421 0.000004666 8 7 -0.000014139 0.000018778 0.000010872 9 7 0.000020774 -0.000007094 0.000019843 10 6 -0.000000876 0.000001750 -0.000000320 11 6 -0.000002782 0.000000170 -0.000003898 12 6 0.000005524 -0.000003622 0.000002493 13 6 0.000004096 0.000006744 0.000014405 14 6 0.000002385 0.000007491 0.000004459 15 6 0.000000618 0.000004843 -0.000005749 16 6 0.000008628 0.000006219 -0.000002042 17 6 0.000002142 -0.000001016 0.000004026 18 6 0.000004515 -0.000001069 -0.000001555 19 6 -0.000004381 -0.000001862 -0.000004724 20 6 0.000002014 0.000004616 -0.000002546 21 6 0.000001994 -0.000003591 -0.000011101 22 6 -0.000009128 -0.000001768 -0.000003155 23 6 0.000006068 0.000000404 0.000006282 24 6 -0.000008290 0.000004886 -0.000005121 25 6 0.000007078 -0.000002529 0.000008885 26 6 -0.000010654 -0.000005389 0.000005453 27 6 -0.000000182 -0.000007632 0.000019030 28 6 0.000009555 0.000004769 -0.000011398 29 6 0.000006225 0.000007798 -0.000012122 30 6 0.000014623 -0.000014779 0.000037639 31 6 -0.000035854 0.000023662 -0.000043780 32 1 -0.000002808 -0.000003672 -0.000003247 33 1 -0.000003064 -0.000002058 0.000001884 34 1 0.000000593 -0.000005524 0.000000756 35 1 -0.000000527 0.000000938 -0.000003484 36 1 -0.000000030 0.000002046 -0.000002048 37 1 0.000001477 -0.000000402 -0.000003196 38 1 -0.000000189 -0.000000416 0.000000114 39 1 -0.000001713 0.000001289 -0.000003215 40 1 0.000000767 -0.000001082 -0.000002269 41 1 0.000001145 0.000003195 0.000000540 42 1 0.000000910 -0.000007001 -0.000001473 43 1 -0.000004517 -0.000003894 -0.000000316 44 1 -0.000000617 0.000001070 0.000006589 45 1 0.000000514 -0.000000200 -0.000005468 46 1 -0.000001659 0.000002309 -0.000000809 47 1 -0.000002429 -0.000000832 -0.000002369 48 1 0.000001178 0.000001637 0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043780 RMS 0.000008778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061099 RMS 0.000005482 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= -2.29D-08 DEPred=-5.43D-08 R= 4.21D-01 Trust test= 4.21D-01 RLast= 2.58D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00268 0.00352 0.00529 0.00737 0.00800 Eigenvalues --- 0.00964 0.01093 0.01277 0.01353 0.01510 Eigenvalues --- 0.01578 0.01698 0.01707 0.01793 0.02002 Eigenvalues --- 0.02093 0.02103 0.02149 0.02155 0.02164 Eigenvalues --- 0.02184 0.02185 0.02193 0.02197 0.02209 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02276 Eigenvalues --- 0.02287 0.02316 0.02397 0.02494 0.02538 Eigenvalues --- 0.02559 0.02784 0.03945 0.04819 0.04909 Eigenvalues --- 0.05135 0.05470 0.05649 0.05738 0.05889 Eigenvalues --- 0.06470 0.07100 0.07827 0.09229 0.12515 Eigenvalues --- 0.14697 0.15843 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16026 0.16081 0.16170 0.16852 Eigenvalues --- 0.17434 0.19103 0.20228 0.21944 0.22275 Eigenvalues --- 0.22601 0.23118 0.23326 0.23628 0.23924 Eigenvalues --- 0.24196 0.24588 0.24672 0.24904 0.24953 Eigenvalues --- 0.25000 0.25037 0.25260 0.25907 0.26703 Eigenvalues --- 0.28276 0.28891 0.29330 0.29610 0.29851 Eigenvalues --- 0.31297 0.32334 0.33333 0.33833 0.34385 Eigenvalues --- 0.34484 0.34564 0.34578 0.34846 0.35256 Eigenvalues --- 0.35415 0.35479 0.35497 0.35508 0.35575 Eigenvalues --- 0.35606 0.35695 0.35895 0.36033 0.36186 Eigenvalues --- 0.36589 0.39544 0.39855 0.41889 0.42524 Eigenvalues --- 0.42974 0.43543 0.45088 0.45763 0.45821 Eigenvalues --- 0.46626 0.46887 0.47333 0.47454 0.47601 Eigenvalues --- 0.47920 0.48165 0.49329 0.50032 0.52765 Eigenvalues --- 0.52931 0.53662 0.54939 0.56562 0.60781 Eigenvalues --- 0.62111 0.65630 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.35012463D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.99901 0.52439 -0.35413 -0.15505 -0.00103 RFO-DIIS coefs: 0.00143 -0.00993 -0.00469 0.00000 Iteration 1 RMS(Cart)= 0.00037798 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30010 0.00001 0.00001 -0.00002 -0.00001 3.30009 R2 3.24384 -0.00001 0.00007 -0.00007 -0.00000 3.24383 R3 2.55636 -0.00001 0.00003 -0.00004 -0.00001 2.55635 R4 2.53003 0.00001 -0.00006 0.00007 0.00000 2.53003 R5 2.65658 -0.00000 -0.00002 0.00004 0.00001 2.65660 R6 1.83931 -0.00000 0.00001 -0.00000 0.00000 1.83932 R7 2.54871 -0.00001 0.00003 -0.00005 -0.00001 2.54869 R8 2.73996 0.00000 -0.00006 0.00007 0.00001 2.73997 R9 2.53713 0.00000 0.00002 -0.00002 0.00000 2.53713 R10 2.44688 0.00001 -0.00003 0.00004 0.00001 2.44690 R11 2.60808 0.00000 -0.00001 0.00000 -0.00001 2.60808 R12 2.49862 0.00000 -0.00000 0.00001 0.00001 2.49863 R13 2.49652 0.00001 -0.00004 0.00005 0.00001 2.49653 R14 2.56057 0.00000 -0.00001 0.00001 -0.00001 2.56056 R15 2.18772 0.00001 -0.00001 0.00001 0.00000 2.18772 R16 2.94037 0.00000 0.00010 -0.00011 -0.00001 2.94036 R17 2.92465 -0.00001 0.00001 0.00001 0.00002 2.92467 R18 2.89468 -0.00002 0.00004 -0.00006 -0.00001 2.89467 R19 2.89264 -0.00001 0.00005 -0.00005 -0.00001 2.89263 R20 2.84788 -0.00000 0.00002 -0.00001 0.00001 2.84789 R21 2.07005 0.00000 -0.00000 0.00000 0.00000 2.07005 R22 2.06531 -0.00000 0.00001 -0.00002 -0.00000 2.06531 R23 2.05990 0.00000 -0.00001 0.00001 -0.00000 2.05990 R24 2.63272 -0.00001 0.00004 -0.00003 0.00001 2.63273 R25 2.63689 -0.00000 -0.00000 -0.00001 -0.00001 2.63688 R26 2.06051 -0.00000 -0.00000 0.00001 0.00000 2.06051 R27 2.06440 -0.00000 -0.00001 0.00000 -0.00001 2.06439 R28 2.06370 0.00000 -0.00001 0.00001 -0.00000 2.06370 R29 2.61477 0.00000 -0.00003 0.00002 -0.00001 2.61476 R30 2.63014 -0.00000 -0.00000 0.00001 0.00001 2.63014 R31 2.04790 0.00000 0.00001 -0.00000 0.00000 2.04790 R32 2.58543 0.00000 -0.00001 0.00001 0.00000 2.58543 R33 2.78737 -0.00001 0.00003 -0.00003 0.00000 2.78738 R34 2.62074 -0.00000 0.00003 -0.00002 0.00001 2.62075 R35 2.04580 -0.00000 0.00001 -0.00000 0.00000 2.04581 R36 2.61823 0.00000 -0.00000 -0.00000 -0.00001 2.61822 R37 2.04689 -0.00000 0.00001 -0.00001 0.00000 2.04689 R38 2.04314 -0.00000 0.00001 -0.00001 -0.00001 2.04313 R39 2.04045 -0.00000 0.00001 -0.00001 -0.00000 2.04045 R40 2.64696 -0.00000 -0.00001 0.00002 0.00001 2.64697 R41 2.64638 -0.00001 0.00005 -0.00004 0.00000 2.64639 R42 2.04152 -0.00000 0.00001 -0.00001 -0.00000 2.04152 R43 2.61869 0.00001 -0.00004 0.00004 -0.00000 2.61869 R44 2.04996 -0.00000 0.00002 -0.00002 -0.00001 2.04996 R45 2.62074 0.00001 -0.00002 0.00002 -0.00000 2.62074 R46 2.04801 0.00000 -0.00001 0.00000 -0.00000 2.04801 R47 2.64524 -0.00001 0.00003 -0.00003 0.00001 2.64525 R48 2.04879 -0.00000 0.00001 -0.00001 -0.00000 2.04879 R49 2.64346 -0.00000 -0.00000 0.00000 0.00000 2.64346 R50 2.04894 -0.00000 0.00002 -0.00002 0.00000 2.04894 R51 2.71825 0.00000 -0.00001 0.00000 -0.00001 2.71824 A1 1.55961 -0.00000 0.00001 -0.00001 -0.00000 1.55961 A2 1.87717 0.00000 -0.00004 -0.00002 -0.00006 1.87712 A3 2.09691 0.00000 -0.00001 0.00005 0.00003 2.09695 A4 1.91229 -0.00001 0.00003 -0.00004 -0.00001 1.91228 A5 2.26528 0.00000 -0.00002 0.00001 -0.00002 2.26527 A6 1.95181 -0.00001 0.00006 -0.00008 -0.00001 1.95180 A7 1.79215 0.00000 0.00002 -0.00002 -0.00000 1.79215 A8 1.79102 -0.00002 0.00012 -0.00015 -0.00003 1.79099 A9 1.87124 0.00000 0.00003 -0.00004 -0.00001 1.87123 A10 1.90138 0.00000 -0.00013 0.00012 -0.00000 1.90137 A11 1.93022 -0.00000 -0.00004 0.00007 0.00003 1.93025 A12 1.92145 0.00000 0.00002 -0.00002 -0.00000 1.92145 A13 1.90947 -0.00000 0.00004 -0.00007 -0.00002 1.90944 A14 1.92925 -0.00000 0.00007 -0.00006 0.00001 1.92926 A15 1.93890 0.00000 0.00001 0.00000 0.00001 1.93891 A16 1.94740 0.00000 -0.00002 0.00002 -0.00000 1.94740 A17 1.85793 -0.00000 -0.00001 -0.00001 -0.00002 1.85791 A18 1.91959 -0.00000 -0.00002 0.00001 -0.00000 1.91958 A19 1.91490 -0.00000 0.00006 -0.00005 0.00001 1.91491 A20 1.88320 0.00000 -0.00002 0.00003 0.00001 1.88321 A21 1.92857 -0.00001 -0.00008 0.00008 0.00000 1.92857 A22 1.90027 0.00000 0.00004 -0.00001 0.00003 1.90030 A23 1.87845 0.00000 0.00001 -0.00003 -0.00003 1.87842 A24 1.89112 0.00000 -0.00005 0.00003 -0.00002 1.89110 A25 1.95279 0.00000 0.00005 -0.00004 0.00001 1.95280 A26 1.91212 -0.00000 0.00003 -0.00003 -0.00000 1.91212 A27 2.13394 0.00000 0.00004 -0.00008 -0.00004 2.13391 A28 2.11413 -0.00000 -0.00004 0.00007 0.00003 2.11416 A29 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 A30 1.91380 0.00000 -0.00007 0.00008 0.00001 1.91381 A31 1.92924 -0.00000 0.00003 -0.00004 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00001 -0.00001 1.91958 A33 1.90439 -0.00000 0.00003 -0.00003 0.00000 1.90439 A34 1.89972 -0.00000 0.00000 -0.00000 -0.00000 1.89972 A35 1.89671 0.00000 0.00000 -0.00000 0.00000 1.89672 A36 1.98865 0.00001 -0.00004 0.00005 0.00001 1.98866 A37 2.11488 -0.00001 0.00010 -0.00008 0.00002 2.11490 A38 2.17965 0.00000 -0.00006 0.00003 -0.00003 2.17963 A39 2.07465 -0.00000 0.00003 -0.00005 -0.00002 2.07463 A40 2.04825 0.00000 -0.00002 0.00004 0.00002 2.04827 A41 2.16026 0.00000 -0.00001 0.00001 -0.00000 2.16026 A42 2.12722 0.00000 0.00000 -0.00001 -0.00000 2.12722 A43 2.06027 0.00000 -0.00006 0.00008 0.00002 2.06029 A44 2.09565 -0.00000 0.00006 -0.00008 -0.00001 2.09564 A45 2.00296 0.00000 -0.00002 0.00002 0.00001 2.00297 A46 2.07424 -0.00001 0.00001 -0.00001 0.00000 2.07425 A47 2.20595 0.00000 0.00000 -0.00001 -0.00001 2.20594 A48 2.04287 -0.00000 0.00002 -0.00003 -0.00000 2.04287 A49 2.11540 0.00000 0.00002 -0.00001 0.00001 2.11542 A50 2.12491 0.00000 -0.00005 0.00003 -0.00001 2.12490 A51 2.06805 -0.00000 0.00001 -0.00002 -0.00000 2.06804 A52 2.12570 -0.00000 0.00002 -0.00003 -0.00000 2.12569 A53 2.08944 0.00000 -0.00004 0.00004 0.00001 2.08945 A54 1.92651 0.00001 -0.00009 0.00012 0.00002 1.92653 A55 2.13903 -0.00001 0.00007 -0.00007 0.00000 2.13903 A56 2.21763 -0.00000 0.00002 -0.00005 -0.00002 2.21761 A57 1.92172 0.00000 -0.00002 0.00002 -0.00000 1.92171 A58 2.11122 -0.00001 0.00005 -0.00007 -0.00001 2.11121 A59 2.25020 0.00000 -0.00003 0.00005 0.00002 2.25022 A60 2.06729 0.00000 0.00000 -0.00001 -0.00001 2.06728 A61 2.08304 -0.00000 0.00002 -0.00002 0.00000 2.08304 A62 2.13286 -0.00000 -0.00002 0.00003 0.00001 2.13287 A63 2.11965 0.00001 -0.00002 0.00002 -0.00000 2.11965 A64 2.08323 -0.00001 0.00000 -0.00000 -0.00000 2.08323 A65 2.08031 -0.00000 0.00002 -0.00002 0.00000 2.08031 A66 2.00259 0.00001 -0.00008 0.00010 0.00002 2.00262 A67 2.12438 -0.00000 0.00002 -0.00004 -0.00002 2.12436 A68 2.15620 -0.00000 0.00006 -0.00007 -0.00000 2.15620 A69 2.10622 -0.00000 -0.00001 0.00001 -0.00000 2.10622 A70 2.09875 0.00000 -0.00001 0.00002 0.00000 2.09876 A71 2.07812 -0.00000 0.00003 -0.00003 -0.00000 2.07812 A72 2.10434 0.00000 -0.00003 0.00003 0.00000 2.10435 A73 2.07461 -0.00000 -0.00003 0.00003 0.00000 2.07462 A74 2.10423 -0.00000 0.00006 -0.00006 -0.00000 2.10422 A75 2.08771 -0.00000 0.00002 -0.00002 -0.00000 2.08771 A76 2.10425 0.00000 0.00001 -0.00001 -0.00000 2.10425 A77 2.09120 -0.00000 -0.00003 0.00003 0.00000 2.09121 A78 2.08921 -0.00000 0.00003 -0.00003 -0.00001 2.08921 A79 2.10366 0.00000 0.00000 -0.00000 -0.00000 2.10366 A80 2.09032 -0.00000 -0.00003 0.00003 0.00001 2.09032 A81 2.09854 0.00000 -0.00002 0.00003 0.00001 2.09855 A82 2.09113 0.00001 0.00001 0.00000 0.00001 2.09114 A83 2.09351 -0.00001 0.00001 -0.00003 -0.00002 2.09349 A84 3.14148 -0.00006 -0.00016 -0.00090 -0.00107 3.14041 A85 3.14116 0.00001 0.00006 0.00009 0.00015 3.14131 D1 0.00636 0.00000 0.00007 -0.00003 0.00003 0.00639 D2 -3.13372 0.00000 0.00002 -0.00002 -0.00000 -3.13372 D3 -0.00664 -0.00000 -0.00008 0.00005 -0.00002 -0.00666 D4 3.12562 -0.00000 0.00004 -0.00003 0.00000 3.12562 D5 -2.88288 -0.00000 -0.00035 -0.00018 -0.00053 -2.88341 D6 -0.80397 0.00000 -0.00038 -0.00017 -0.00055 -0.80451 D7 1.31975 -0.00000 -0.00040 -0.00012 -0.00051 1.31924 D8 3.02865 0.00001 0.00009 -0.00003 0.00005 3.02870 D9 0.01503 0.00001 0.00015 -0.00014 0.00001 0.01504 D10 -1.02227 0.00000 0.00044 -0.00015 0.00029 -1.02198 D11 1.05272 0.00000 0.00036 -0.00007 0.00029 1.05301 D12 3.12400 0.00000 0.00042 -0.00013 0.00029 3.12428 D13 1.96218 0.00000 0.00037 -0.00003 0.00034 1.96251 D14 -2.24602 -0.00000 0.00029 0.00005 0.00034 -2.24568 D15 -0.17475 0.00000 0.00035 -0.00001 0.00034 -0.17441 D16 -0.02100 -0.00001 -0.00018 0.00017 -0.00001 -0.02101 D17 3.12606 -0.00000 -0.00000 0.00002 0.00001 3.12607 D18 -3.01846 -0.00001 -0.00011 0.00005 -0.00006 -3.01852 D19 0.12859 -0.00000 0.00007 -0.00010 -0.00004 0.12856 D20 -0.00412 -0.00000 -0.00004 0.00000 -0.00003 -0.00416 D21 3.13588 -0.00000 0.00002 -0.00001 0.00000 3.13589 D22 -0.00123 0.00000 -0.00003 0.00004 0.00001 -0.00122 D23 -3.13424 0.00000 -0.00004 0.00005 0.00001 -3.13423 D24 -0.00468 -0.00000 -0.00008 0.00006 -0.00002 -0.00470 D25 3.13138 -0.00000 -0.00003 0.00004 0.00000 3.13138 D26 0.01673 0.00000 0.00012 -0.00013 -0.00000 0.01672 D27 -3.13064 0.00000 -0.00006 0.00004 -0.00003 -3.13066 D28 -0.00737 -0.00000 -0.00003 0.00004 0.00001 -0.00736 D29 3.13987 -0.00000 -0.00007 0.00006 -0.00001 3.13986 D30 -0.91059 0.00000 -0.00001 0.00002 0.00001 -0.91059 D31 1.23830 0.00000 -0.00004 0.00005 0.00000 1.23831 D32 -2.99451 0.00000 -0.00008 0.00009 0.00000 -2.99451 D33 -2.97653 -0.00000 0.00011 -0.00009 0.00002 -2.97651 D34 -0.82763 -0.00000 0.00008 -0.00006 0.00002 -0.82762 D35 1.22273 -0.00000 0.00004 -0.00002 0.00002 1.22275 D36 1.18327 0.00000 -0.00002 0.00004 0.00002 1.18329 D37 -2.95102 0.00000 -0.00005 0.00007 0.00002 -2.95100 D38 -0.90065 0.00000 -0.00009 0.00011 0.00002 -0.90064 D39 1.29227 -0.00000 0.00002 0.00010 0.00012 1.29239 D40 -0.78828 -0.00000 0.00005 0.00004 0.00009 -0.78818 D41 -2.89815 -0.00000 0.00001 0.00008 0.00010 -2.89805 D42 -2.94361 0.00000 -0.00001 0.00011 0.00011 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1.05911 -0.00000 0.00010 -0.00016 -0.00006 1.05905 D62 -1.03535 0.00000 0.00008 -0.00013 -0.00005 -1.03540 D63 1.86279 0.00000 -0.00017 -0.00004 -0.00021 1.86258 D64 -1.27711 -0.00000 -0.00022 -0.00002 -0.00025 -1.27736 D65 -2.26054 0.00000 -0.00019 -0.00001 -0.00020 -2.26074 D66 0.88275 -0.00000 -0.00024 0.00000 -0.00024 0.88250 D67 -0.17227 -0.00000 -0.00013 -0.00006 -0.00019 -0.17246 D68 2.97101 -0.00000 -0.00019 -0.00004 -0.00023 2.97079 D69 0.00873 -0.00000 0.00004 -0.00006 -0.00002 0.00871 D70 -3.14110 0.00000 -0.00001 0.00005 0.00004 -3.14106 D71 -3.13600 -0.00000 0.00010 -0.00018 -0.00008 -3.13608 D72 -0.00264 -0.00000 0.00004 -0.00007 -0.00002 -0.00266 D73 3.13861 -0.00000 -0.00003 0.00001 -0.00003 3.13859 D74 0.00636 0.00000 -0.00004 0.00001 -0.00003 0.00633 D75 0.00012 0.00000 -0.00008 0.00012 0.00004 0.00015 D76 -3.13214 0.00000 -0.00009 0.00012 0.00003 -3.13210 D77 3.13656 0.00000 -0.00004 0.00010 0.00005 3.13661 D78 -0.00296 0.00000 -0.00002 0.00007 0.00004 -0.00291 D79 0.00308 -0.00000 0.00001 -0.00001 -0.00000 0.00308 D80 -3.13644 -0.00000 0.00003 -0.00004 -0.00001 -3.13645 D81 0.00176 -0.00000 0.00007 -0.00009 -0.00002 0.00174 D82 -3.14008 0.00000 0.00001 -0.00001 -0.00000 -3.14008 D83 3.13383 -0.00000 0.00008 -0.00010 -0.00002 3.13381 D84 -0.00801 -0.00000 0.00001 -0.00001 -0.00000 -0.00801 D85 0.00596 0.00000 0.00008 -0.00007 0.00001 0.00597 D86 -3.12535 0.00000 -0.00005 0.00003 -0.00002 -3.12536 D87 3.13821 0.00000 0.00009 -0.00008 0.00001 3.13822 D88 0.00691 -0.00000 -0.00004 0.00002 -0.00002 0.00689 D89 -2.95233 -0.00000 -0.00016 0.00003 -0.00014 -2.95247 D90 0.18964 -0.00000 -0.00007 -0.00008 -0.00016 0.18948 D91 0.19894 -0.00000 -0.00017 0.00004 -0.00014 0.19881 D92 -2.94227 -0.00000 -0.00009 -0.00007 -0.00016 -2.94243 D93 3.14058 -0.00000 0.00004 -0.00005 -0.00001 3.14056 D94 -0.00101 0.00000 -0.00003 0.00004 0.00002 -0.00100 D95 -0.00310 0.00000 0.00002 -0.00002 -0.00000 -0.00311 D96 3.13849 0.00000 -0.00005 0.00007 0.00002 3.13852 D97 3.14029 0.00000 -0.00008 0.00010 0.00002 3.14032 D98 -0.00130 0.00000 -0.00001 0.00001 -0.00000 -0.00131 D99 -0.00106 0.00000 -0.00002 0.00002 0.00001 -0.00105 D100 3.14053 -0.00000 0.00005 -0.00007 -0.00002 3.14051 D101 -3.13240 -0.00000 0.00006 -0.00008 -0.00002 -3.13242 D102 0.02364 -0.00000 0.00005 -0.00009 -0.00003 0.02361 D103 0.00881 0.00000 -0.00003 0.00003 -0.00000 0.00881 D104 -3.11833 0.00000 -0.00004 0.00003 -0.00001 -3.11834 D105 3.13399 0.00000 -0.00006 0.00008 0.00002 3.13401 D106 -0.00536 0.00000 -0.00006 0.00008 0.00003 -0.00533 D107 -0.00723 -0.00000 0.00003 -0.00003 -0.00000 -0.00723 D108 3.13660 -0.00000 0.00003 -0.00002 0.00000 3.13661 D109 -0.00448 -0.00000 0.00002 -0.00002 0.00000 -0.00448 D110 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 D111 3.12283 -0.00000 0.00003 -0.00002 0.00001 3.12284 D112 -0.01177 0.00000 0.00000 0.00001 0.00001 -0.01176 D113 0.00136 0.00000 -0.00002 0.00002 0.00000 0.00136 D114 -3.13881 -0.00000 0.00001 -0.00001 -0.00000 -3.13881 D115 3.14067 0.00000 -0.00002 0.00001 -0.00000 3.14067 D116 0.00050 -0.00000 0.00001 -0.00001 -0.00001 0.00050 D117 -0.00151 -0.00000 -0.00001 0.00001 -0.00000 -0.00151 D118 -3.13971 0.00000 -0.00004 0.00004 -0.00000 -3.13971 D119 3.13314 -0.00000 0.00001 -0.00001 0.00000 3.13314 D120 -0.00506 -0.00000 -0.00002 0.00002 -0.00000 -0.00506 D121 0.00306 -0.00000 0.00001 -0.00001 0.00000 0.00306 D122 3.14126 -0.00000 0.00004 -0.00004 0.00000 3.14126 D123 -3.13994 0.00000 -0.00002 0.00002 0.00000 -3.13994 D124 -0.00175 0.00000 0.00001 -0.00001 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001889 0.000006 NO RMS Displacement 0.000378 0.000004 NO Predicted change in Energy=-4.391488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745275 -1.569953 2.611367 2 9 0 -3.549668 -0.898621 1.750504 3 9 0 -6.946868 -0.979078 -1.465989 4 8 0 -0.786206 0.289494 -1.237513 5 7 0 -2.181879 2.002493 0.774073 6 7 0 1.563620 -1.046258 0.241222 7 7 0 -1.975590 2.737160 -0.338011 8 7 0 -3.801119 3.472624 0.762189 9 7 0 8.679711 0.813681 -1.719615 10 6 0 -1.504195 -0.187887 -0.127151 11 6 0 -0.870547 -1.549350 0.280224 12 6 0 -1.370801 0.828684 1.032187 13 6 0 -2.977442 -0.400218 -0.488876 14 6 0 -0.778582 -2.495152 -0.919813 15 6 0 0.492557 -1.364185 0.895714 16 6 0 -3.933646 -0.750534 0.461865 17 6 0 -3.426318 -0.253433 -1.801904 18 6 0 2.660466 -0.940585 1.072206 19 6 0 -5.271317 -0.950512 0.169979 20 6 0 -4.760444 -0.446031 -2.148535 21 6 0 -3.280264 2.444137 1.407362 22 6 0 2.404049 -1.185745 2.393564 23 6 0 -5.659024 -0.791093 -1.151988 24 6 0 3.964044 -0.574775 0.486938 25 6 0 -2.970061 3.607675 -0.299463 26 6 0 5.149544 -0.668627 1.227062 27 6 0 4.019597 -0.123114 -0.837471 28 6 0 6.364354 -0.310438 0.664711 29 6 0 5.230604 0.236013 -1.410010 30 6 0 6.406825 0.144664 -0.658368 31 6 0 7.665824 0.515381 -1.247067 32 1 0 -1.528059 -1.981909 1.042147 33 1 0 -0.323293 1.131737 1.105300 34 1 0 -1.695478 0.405689 1.982911 35 1 0 -0.109721 -2.072024 -1.669816 36 1 0 -1.764716 -2.646749 -1.364740 37 1 0 -0.385491 -3.463390 -0.602644 38 1 0 -1.011427 1.229631 -1.350556 39 1 0 -2.700319 0.009956 -2.562142 40 1 0 -5.980308 -1.217565 0.943300 41 1 0 -5.107097 -0.333058 -3.168498 42 1 0 -3.647172 1.993223 2.318956 43 1 0 3.081827 -1.153866 3.233490 44 1 0 -3.092247 4.364449 -1.060691 45 1 0 5.129168 -1.036778 2.247269 46 1 0 3.099763 -0.056998 -1.406742 47 1 0 7.281135 -0.386010 1.238500 48 1 0 5.272539 0.588065 -2.434660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431513 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540579 4.239881 6.294064 0.000000 5 N 4.970539 3.352719 6.050848 2.988101 0.000000 6 N 2.561549 5.333427 8.680294 3.081002 4.858763 7 N 5.886693 4.478674 6.308436 2.866148 1.348711 8 N 7.036813 4.488627 5.888817 4.818799 2.187090 9 N 9.348497 12.826980 15.731125 9.492669 11.207403 10 C 3.803906 2.866128 5.660492 1.405811 2.463580 11 C 2.836465 3.124558 6.347926 2.385789 3.818254 12 C 3.567218 2.871764 6.371925 2.404998 1.449931 13 C 4.983815 2.364460 4.128701 2.416129 2.828601 14 C 3.955675 4.166344 6.375307 2.802721 5.006725 15 C 1.746332 4.157764 7.814794 2.986728 4.301387 16 C 5.213839 1.352761 3.584461 3.725040 3.278005 17 C 6.213885 3.612629 3.610218 2.753815 3.643280 18 C 2.536351 6.247208 9.937041 4.327521 5.674407 19 C 6.522535 2.337697 2.341940 4.861571 4.316225 20 C 7.364293 4.107716 2.351693 4.143130 4.602815 21 C 5.810983 3.371106 5.780877 4.225893 1.342592 22 C 1.716562 5.995224 10.118227 5.053590 5.815354 23 C 7.468903 3.589625 1.338835 4.991927 4.858433 24 C 3.982970 7.626096 11.091681 5.126945 6.670617 25 C 7.006032 4.984477 6.181754 4.081603 2.085742 26 C 4.703857 8.717980 12.396455 6.498096 7.815999 27 C 4.970816 8.036965 11.017762 4.840043 6.750821 28 C 6.078643 9.990633 13.497244 7.423536 8.854361 29 C 6.288972 9.400501 12.238072 6.019519 7.926889 30 C 6.759011 10.296740 13.425206 7.217761 8.903328 31 C 8.193298 11.694961 14.690546 8.455054 10.162371 32 H 2.792885 2.400455 6.054743 3.302495 4.046579 33 H 3.272493 3.866282 7.412072 2.532278 2.079007 34 H 3.202404 2.278872 6.433475 3.348344 2.060985 35 H 4.394499 4.990862 6.926952 2.494251 5.183447 36 H 4.823792 3.993339 5.444822 3.097611 5.134588 37 H 3.897897 4.703973 7.068865 3.827241 5.915931 38 H 5.159506 4.537477 6.334128 0.973324 2.545844 39 H 6.413535 4.488410 4.495878 2.344486 3.920371 40 H 6.938307 2.580953 2.606874 5.831456 4.982517 41 H 8.317873 5.190571 2.588559 4.773507 5.436502 42 H 5.663509 2.948798 5.835099 4.871990 2.129279 43 H 2.453496 6.800083 11.076569 6.085625 6.611954 44 H 7.964152 5.984310 6.601186 4.685547 3.126334 45 H 4.431180 8.694139 12.634170 6.992449 8.053501 46 H 4.896718 7.408878 10.089031 3.905054 6.073978 47 H 6.782622 10.855009 14.494898 8.465751 9.770838 48 H 7.114461 9.877103 12.357515 6.183097 8.238017 6 7 8 9 10 6 N 0.000000 7 N 5.213038 0.000000 8 N 7.033642 2.254751 0.000000 9 N 7.612030 10.915312 13.000016 0.000000 10 C 3.206866 2.970282 4.412043 10.356206 0.000000 11 C 2.485918 4.469620 5.834446 10.039456 1.555971 12 C 3.570975 2.426003 3.601355 10.420433 1.547668 13 C 4.644530 3.296909 4.152411 11.784629 1.531792 14 C 2.988847 5.398926 6.897768 10.052232 2.545250 15 C 1.294841 4.943163 6.469018 8.866371 2.533169 16 C 5.509635 4.078945 4.235896 12.895829 2.562371 17 C 5.449992 3.631975 4.538563 12.153247 2.550226 18 C 1.380134 6.083381 7.831002 6.863164 4.398796 19 C 6.835979 4.971800 4.698545 14.188521 3.855009 20 C 6.787120 4.600664 4.974784 13.505873 3.841327 21 C 6.083252 2.198718 1.321106 12.469056 3.526571 22 C 2.314812 6.483202 7.928801 7.765300 4.756479 23 C 7.360212 5.165154 5.029430 14.439418 4.321661 24 C 2.458598 6.850452 8.760990 5.388339 5.516196 25 C 6.519639 1.322216 1.354991 12.064013 4.072437 26 C 3.738092 8.050861 9.873217 4.831379 6.807146 27 C 2.836829 6.661298 8.755103 4.834503 5.569652 28 C 4.875225 8.935769 10.847022 3.508494 7.909243 29 C 4.221085 7.702866 9.836976 3.510825 6.868983 30 C 5.067957 8.780008 10.830300 2.596120 7.935806 31 C 6.472296 9.935771 12.011377 1.157692 9.264883 32 H 3.327973 4.937077 5.915835 10.938063 2.141575 33 H 3.008444 2.718568 4.206274 9.441154 2.157514 34 H 3.970309 3.301651 3.915351 11.023597 2.200291 35 H 2.739403 5.327610 7.091134 9.251156 2.806127 36 H 4.027220 5.484990 6.790986 11.008476 2.765050 37 H 3.217711 6.406658 7.850960 10.085576 3.493782 38 H 3.787386 2.056089 4.156572 9.707078 1.936207 39 H 5.211105 3.592998 4.924734 11.439445 2.720117 40 H 7.578464 5.772294 5.174895 15.037727 4.716110 41 H 7.525510 5.219600 5.624864 13.910080 4.717178 42 H 6.380265 3.226003 2.153101 13.025107 3.915741 43 H 3.357112 7.312535 8.653709 7.729217 5.767028 44 H 7.255882 2.101728 2.149592 12.313453 4.910924 45 H 4.091142 8.450080 10.113861 5.636198 7.096477 46 H 2.460520 5.891410 8.048892 5.656128 4.780263 47 H 5.841273 9.895783 11.744457 3.485070 8.893046 48 H 4.856690 7.845376 10.043495 3.488698 7.200751 11 12 13 14 15 11 C 0.000000 12 C 2.543767 0.000000 13 C 2.520124 2.530836 0.000000 14 C 1.530715 3.899860 3.067480 0.000000 15 C 1.507038 2.880868 3.858395 2.488175 0.000000 16 C 3.170754 3.063882 1.393182 3.860978 4.489551 17 C 3.542121 3.664451 1.395377 3.579649 4.885538 18 C 3.669588 4.402615 5.874945 4.267536 2.215946 19 C 4.442695 4.372982 2.449240 4.874241 5.824093 20 C 4.716724 4.819915 2.436322 4.643692 6.140397 21 C 4.798449 2.529129 3.431877 6.005891 5.385098 22 C 3.914254 4.490073 6.155157 4.777253 2.434994 23 C 5.055264 5.077712 2.789871 5.174595 6.508722 24 C 4.936171 5.543244 7.011912 5.306533 3.583502 25 C 5.598116 3.471846 4.012373 6.513977 6.175562 26 C 6.157407 6.692892 8.310498 6.564141 4.720288 27 C 5.215064 5.784283 7.011195 5.353117 4.121189 28 C 7.350273 7.827212 9.413181 7.635786 5.970071 29 C 6.577876 7.063577 8.284039 6.618903 5.506913 30 C 7.530655 7.988574 9.401600 7.659442 6.298441 31 C 8.914335 9.324899 10.709449 8.970976 7.718811 32 H 1.095426 2.815007 2.635619 2.162041 2.117998 33 H 2.858052 1.092912 3.454387 4.178838 2.634229 34 H 2.720631 1.090053 2.898733 4.204923 3.016944 35 H 2.157475 4.159958 3.523262 1.090375 2.728684 36 H 2.170192 4.240173 2.699027 1.092429 3.442368 37 H 2.162934 4.697383 4.014246 1.092063 2.724464 38 H 3.225217 2.442820 2.695202 3.756828 3.746408 39 H 3.722707 3.918818 2.131542 3.558916 4.903008 40 H 5.163276 5.044066 3.425841 5.671100 6.474700 41 H 5.596553 5.740671 3.423494 5.335473 6.995510 42 H 4.941245 2.862480 3.749803 6.234095 5.516808 43 H 4.949691 5.348096 7.151135 5.826811 3.494818 44 H 6.458097 4.454790 4.800230 7.240650 7.035310 45 H 6.334711 6.870659 8.579558 6.859939 4.840667 46 H 4.564682 5.169018 6.155704 4.606870 3.715853 47 H 8.289847 8.739224 10.403001 8.606151 6.867250 48 H 7.048165 7.497392 8.533754 6.958236 6.144176 16 17 18 19 20 16 C 0.000000 17 C 2.372581 0.000000 18 C 6.625024 6.766211 0.000000 19 C 1.383673 2.788954 7.982937 0.000000 20 C 2.755087 1.391812 8.104792 2.427139 0.000000 21 C 3.395113 4.194950 6.845505 4.125415 4.815434 22 C 6.639823 7.243226 1.368152 7.994430 8.515151 23 C 2.362857 2.386723 8.612972 1.386841 1.385504 24 C 7.899685 7.743352 1.475016 9.248434 9.114767 25 C 4.527924 4.168171 7.366884 5.127692 4.801777 26 C 9.115732 9.104527 2.508675 10.478131 10.471488 27 C 8.083069 7.509245 2.482411 9.381931 8.883258 28 C 10.309396 10.096766 3.779144 11.663760 11.475795 29 C 9.405353 8.679598 3.761833 10.686185 10.041495 30 C 10.439427 9.907413 4.267066 11.758595 11.281729 31 C 11.792825 11.132589 5.705478 13.096813 12.495963 32 H 2.764030 3.831402 4.316132 3.979502 4.794548 33 H 4.122087 4.472056 3.632964 5.449176 5.724080 34 H 2.942759 4.213677 4.649310 4.232332 5.214239 35 H 4.573052 3.784776 4.058666 5.593274 4.949975 36 H 3.411214 2.946183 5.332160 4.186746 3.798932 37 H 4.591533 4.581339 4.295057 5.548225 5.534840 38 H 3.968033 2.869650 4.905344 5.021127 4.183269 39 H 3.353216 1.083702 6.545993 3.872598 2.150141 40 H 2.153770 3.871507 8.646173 1.082594 3.412152 41 H 3.838073 2.167703 8.870607 3.399066 1.083169 42 H 3.325516 4.698694 7.067384 3.990179 5.210356 43 H 7.553903 8.277796 2.212280 8.899521 9.537738 44 H 5.402701 4.688906 8.110878 5.874667 5.206438 45 H 9.241439 9.497671 2.735784 10.606255 10.838657 46 H 7.310371 6.540983 2.668125 8.565010 7.904711 47 H 11.247549 11.131539 4.656801 12.610490 12.509006 48 H 9.743487 8.762340 4.632257 10.969242 10.090191 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.761878 8.817019 0.000000 24 C 7.901962 2.538127 9.764031 0.000000 25 C 2.088850 7.688324 5.225560 8.135916 0.000000 26 C 8.987963 3.027521 11.067972 1.400715 9.302958 27 C 8.057172 3.765470 9.706741 1.400408 7.941257 28 C 10.057727 4.408981 12.169348 2.421357 10.169196 29 C 9.232999 4.947523 10.941001 2.420736 8.936013 30 C 10.168309 5.206389 12.112143 2.792221 10.002362 31 C 11.427290 6.620748 13.389081 4.230649 11.116757 32 H 4.774252 4.233400 4.826711 5.696620 5.926443 33 H 3.249202 3.803780 6.104313 4.655729 3.887031 34 H 2.645388 4.416720 5.193224 5.935439 4.133583 35 H 6.317996 4.859587 5.718714 4.846535 6.505259 36 H 5.991541 5.799826 4.319069 6.367140 6.457979 37 H 6.878860 4.684705 5.937432 5.333829 7.534711 38 H 3.772102 5.614084 5.071776 5.602461 3.255171 39 H 4.692391 7.214103 3.374040 7.352042 4.258645 40 H 4.573145 8.508920 2.162252 9.975549 5.821424 41 H 5.655848 9.385143 2.140264 9.782956 5.322373 42 H 1.081179 6.835838 4.883381 8.239024 3.149769 43 H 7.533696 1.079757 9.786036 2.942312 8.472271 44 H 3.132768 8.540831 5.759887 8.751133 1.080327 45 H 9.140063 2.733105 11.313725 2.160955 9.677515 46 H 7.408077 4.024974 8.793187 2.145017 7.176257 47 H 10.935328 5.075403 13.165342 3.406402 11.108639 48 H 9.558063 5.889514 11.092627 3.405890 9.034244 26 27 28 29 30 26 C 0.000000 27 C 2.415918 0.000000 28 C 1.385749 2.790973 0.000000 29 C 2.789103 1.386835 2.426617 0.000000 30 C 2.407705 2.408867 1.399807 1.398859 0.000000 31 C 3.722211 3.724301 2.455748 2.456603 1.438429 32 H 6.808031 6.145289 8.076290 7.524080 8.389067 33 H 5.762645 4.920336 6.855553 6.162376 7.027042 34 H 6.969920 6.395019 8.198255 7.714358 8.525948 35 H 6.166141 4.641370 7.104002 5.823539 6.957162 36 H 7.644435 6.332852 8.698206 7.566165 8.664007 37 H 6.464915 5.533297 7.556963 6.773326 7.691340 38 H 6.942986 5.234919 7.799696 6.320899 7.529059 39 H 8.742933 6.938982 9.627229 8.017359 9.304975 40 H 11.146993 10.216020 12.381082 11.547100 12.564317 41 H 11.163880 9.422011 12.094965 10.501627 11.794039 42 H 9.255263 8.556943 10.405481 9.788150 10.647276 43 H 2.921757 4.302858 4.252644 5.301990 5.280942 44 H 9.924353 8.412275 10.689195 9.297088 10.401962 45 H 1.084792 3.403168 2.134887 3.873755 3.386877 46 H 3.393025 1.083760 3.874623 2.150895 3.396673 47 H 2.150276 3.875100 1.084173 3.406787 2.155027 48 H 3.873320 2.150965 3.406680 1.084253 2.153700 31 32 33 34 35 31 C 0.000000 32 H 9.798186 0.000000 33 H 8.351019 3.339197 0.000000 34 H 9.903473 2.571709 1.783322 0.000000 35 H 8.205638 3.061788 4.243932 4.690000 0.000000 36 H 9.947261 2.508212 4.738750 4.530888 1.778310 37 H 9.003865 2.491102 4.902665 4.834349 1.775050 38 H 8.707213 4.038059 2.552320 3.501258 3.437430 39 H 10.461444 4.281661 4.512069 4.671597 3.441233 40 H 13.929026 4.518464 6.127584 4.698459 6.482459 41 H 12.944468 5.766953 6.579950 6.222693 5.499438 42 H 11.953427 4.682153 3.641880 2.538169 6.704483 43 H 6.623806 5.170946 4.620392 5.178687 5.922111 44 H 11.427430 6.866212 4.775882 5.185197 7.120020 45 H 4.588486 6.831124 5.977950 6.980428 6.622782 46 H 4.604567 5.578448 4.409168 5.890515 3.798727 47 H 2.671803 8.954739 7.755555 9.042152 8.119464 48 H 2.672728 8.058603 6.643811 8.252361 6.052254 36 37 38 39 40 36 H 0.000000 37 H 1.774811 0.000000 38 H 3.948919 4.793288 0.000000 39 H 3.060589 4.611095 2.409959 0.000000 40 H 5.014064 6.223798 5.995025 4.955124 0.000000 41 H 4.447271 6.219015 4.745673 2.505575 4.295548 42 H 6.216318 6.996352 4.582089 5.353036 4.200609 43 H 6.845538 5.663225 6.591605 8.269041 9.347263 44 H 7.142246 8.295263 3.773714 4.622723 6.596648 45 H 7.947593 6.664976 7.469127 9.248078 11.187201 46 H 5.511055 4.939339 4.308184 5.914421 9.450783 47 H 9.680662 8.463878 8.836294 10.687895 13.290768 48 H 7.818676 7.196101 6.408987 7.994806 11.886862 41 42 43 44 45 41 H 0.000000 42 H 6.136376 0.000000 43 H 10.426775 7.484650 0.000000 44 H 5.528927 4.165653 9.327968 0.000000 45 H 11.602019 9.284944 2.275510 10.378223 0.000000 46 H 8.398365 7.975297 4.768144 7.616425 4.293047 47 H 13.148867 11.236371 4.712088 11.638737 2.464159 48 H 10.446235 10.204537 6.321508 9.280006 4.957936 46 47 48 46 H 0.000000 47 H 4.958773 0.000000 48 H 2.488710 4.298300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891911 0.0619742 0.0599657 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2299351018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000011 -0.000013 0.000032 Rot= 1.000000 0.000002 0.000003 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3323 2971. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406240 A.U. after 6 cycles NFock= 6 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 0.000007580 -0.000007583 0.000008838 2 9 -0.000003056 -0.000004935 -0.000002276 3 9 -0.000004815 0.000001099 -0.000003542 4 8 -0.000016739 0.000008051 0.000002748 5 7 0.000002035 -0.000000756 0.000003245 6 7 0.000000477 -0.000004288 -0.000007608 7 7 -0.000013599 -0.000010591 0.000003152 8 7 -0.000003996 0.000010660 0.000011181 9 7 -0.000002728 0.000006845 -0.000013039 10 6 0.000003085 0.000002157 -0.000000745 11 6 0.000000527 0.000000525 0.000000057 12 6 0.000002647 -0.000001457 -0.000003388 13 6 0.000002783 0.000004760 0.000016302 14 6 0.000003132 0.000007155 0.000004955 15 6 0.000002662 0.000001427 -0.000015053 16 6 0.000012356 0.000006029 -0.000008178 17 6 0.000000240 0.000001324 0.000003980 18 6 0.000010096 0.000001569 0.000001420 19 6 -0.000009545 -0.000001239 -0.000008713 20 6 0.000004143 0.000004234 -0.000003019 21 6 -0.000001021 -0.000004815 -0.000003832 22 6 -0.000009357 -0.000003021 -0.000004604 23 6 0.000005595 -0.000001862 0.000010356 24 6 -0.000007827 0.000003226 -0.000007293 25 6 0.000009828 0.000000678 -0.000002851 26 6 -0.000012397 -0.000003412 -0.000001329 27 6 -0.000002844 -0.000007962 0.000020712 28 6 0.000016616 0.000006917 -0.000013369 29 6 0.000003151 0.000004656 -0.000002545 30 6 -0.000011474 0.000000433 -0.000003095 31 6 0.000014333 -0.000005234 0.000027932 32 1 -0.000000636 -0.000005054 -0.000003076 33 1 -0.000002998 0.000000155 0.000000822 34 1 0.000001757 -0.000005791 0.000000626 35 1 -0.000000992 0.000000626 -0.000002724 36 1 -0.000001551 0.000001685 -0.000003321 37 1 0.000001426 -0.000001002 -0.000003479 38 1 0.000006387 -0.000000223 0.000002736 39 1 -0.000000589 0.000001416 -0.000002866 40 1 0.000001837 -0.000001021 -0.000002185 41 1 0.000000992 0.000003095 0.000001269 42 1 0.000000448 -0.000009403 -0.000000042 43 1 -0.000003800 -0.000003667 -0.000001061 44 1 -0.000001112 0.000002120 0.000006018 45 1 0.000001029 -0.000000794 -0.000004141 46 1 -0.000003421 0.000001747 -0.000000571 47 1 -0.000001775 -0.000000173 -0.000003336 48 1 0.000001111 0.000001696 0.000004935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027932 RMS 0.000006496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031346 RMS 0.000004398 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= -1.88D-08 DEPred=-4.39D-08 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00252 0.00357 0.00529 0.00750 0.00796 Eigenvalues --- 0.00964 0.01093 0.01277 0.01412 0.01508 Eigenvalues --- 0.01597 0.01692 0.01746 0.01793 0.02013 Eigenvalues --- 0.02093 0.02103 0.02149 0.02155 0.02177 Eigenvalues --- 0.02184 0.02185 0.02194 0.02203 0.02209 Eigenvalues --- 0.02215 0.02236 0.02242 0.02271 0.02276 Eigenvalues --- 0.02287 0.02396 0.02469 0.02496 0.02558 Eigenvalues --- 0.02749 0.03009 0.03984 0.04878 0.05117 Eigenvalues --- 0.05462 0.05648 0.05739 0.05854 0.06470 Eigenvalues --- 0.06902 0.07696 0.08121 0.09227 0.12552 Eigenvalues --- 0.14700 0.15858 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16028 0.16087 0.16238 0.16861 Eigenvalues --- 0.17428 0.19074 0.20387 0.21956 0.22291 Eigenvalues --- 0.22619 0.23151 0.23366 0.23669 0.24030 Eigenvalues --- 0.24213 0.24607 0.24667 0.24913 0.24991 Eigenvalues --- 0.25006 0.25160 0.25830 0.25929 0.26720 Eigenvalues --- 0.28189 0.28902 0.29305 0.29744 0.30421 Eigenvalues --- 0.31486 0.32496 0.33160 0.34000 0.34385 Eigenvalues --- 0.34481 0.34568 0.34586 0.34850 0.35268 Eigenvalues --- 0.35397 0.35478 0.35493 0.35509 0.35595 Eigenvalues --- 0.35654 0.35747 0.35882 0.36071 0.36114 Eigenvalues --- 0.36657 0.39544 0.39947 0.41895 0.42515 Eigenvalues --- 0.42974 0.43722 0.45086 0.45754 0.46579 Eigenvalues --- 0.46649 0.47182 0.47395 0.47540 0.47716 Eigenvalues --- 0.48064 0.48603 0.49348 0.50179 0.52654 Eigenvalues --- 0.52979 0.53675 0.54931 0.56511 0.60512 Eigenvalues --- 0.62116 0.65642 1.29487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.03065560D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70536 0.28922 0.08382 -0.05271 -0.02525 RFO-DIIS coefs: -0.00219 0.00360 -0.00186 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008492 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30009 0.00001 0.00001 0.00001 0.00002 3.30011 R2 3.24383 -0.00001 0.00001 -0.00003 -0.00002 3.24381 R3 2.55635 -0.00000 0.00001 -0.00001 -0.00000 2.55634 R4 2.53003 0.00001 -0.00001 0.00002 0.00001 2.53004 R5 2.65660 -0.00001 -0.00001 0.00000 -0.00001 2.65659 R6 1.83932 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54869 -0.00000 0.00001 -0.00002 -0.00001 2.54869 R8 2.73997 -0.00000 -0.00001 0.00002 0.00000 2.73997 R9 2.53713 -0.00000 0.00000 -0.00001 -0.00000 2.53713 R10 2.44690 0.00000 -0.00001 0.00001 0.00000 2.44690 R11 2.60808 0.00000 0.00000 0.00000 0.00001 2.60808 R12 2.49863 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49653 0.00001 -0.00001 0.00002 0.00001 2.49654 R14 2.56056 0.00001 0.00000 0.00001 0.00001 2.56057 R15 2.18772 0.00000 -0.00000 0.00001 0.00000 2.18772 R16 2.94036 0.00001 0.00002 -0.00002 0.00000 2.94036 R17 2.92467 -0.00002 -0.00000 -0.00003 -0.00003 2.92464 R18 2.89467 -0.00001 0.00001 -0.00004 -0.00003 2.89464 R19 2.89263 -0.00001 0.00001 -0.00003 -0.00002 2.89261 R20 2.84789 -0.00000 0.00000 -0.00001 -0.00001 2.84788 R21 2.07005 0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06531 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R23 2.05990 0.00000 -0.00000 0.00000 0.00000 2.05990 R24 2.63273 -0.00001 0.00000 -0.00002 -0.00002 2.63272 R25 2.63688 -0.00000 0.00000 -0.00000 -0.00000 2.63688 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R29 2.61476 0.00001 -0.00000 0.00001 0.00001 2.61477 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00001 2.63014 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78738 -0.00001 0.00000 -0.00002 -0.00001 2.78736 R34 2.62075 -0.00001 0.00000 -0.00001 -0.00001 2.62074 R35 2.04581 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61822 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04045 -0.00000 0.00000 -0.00001 -0.00000 2.04044 R40 2.64697 -0.00000 -0.00000 0.00000 -0.00000 2.64697 R41 2.64639 -0.00002 0.00001 -0.00003 -0.00002 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61869 0.00001 -0.00001 0.00002 0.00002 2.61871 R44 2.04996 -0.00000 0.00000 -0.00001 -0.00001 2.04995 R45 2.62074 0.00001 -0.00000 0.00001 0.00001 2.62075 R46 2.04801 0.00000 -0.00000 0.00001 0.00001 2.04801 R47 2.64525 -0.00002 0.00000 -0.00002 -0.00002 2.64523 R48 2.04879 -0.00000 0.00000 -0.00001 -0.00001 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04894 -0.00000 0.00000 -0.00001 -0.00001 2.04893 R51 2.71824 0.00000 0.00000 0.00001 0.00001 2.71824 A1 1.55961 -0.00000 0.00000 -0.00001 -0.00001 1.55960 A2 1.87712 0.00001 0.00002 0.00001 0.00003 1.87714 A3 2.09695 -0.00000 -0.00001 -0.00000 -0.00001 2.09693 A4 1.91228 -0.00000 0.00001 -0.00002 -0.00001 1.91226 A5 2.26527 0.00001 0.00000 0.00002 0.00002 2.26529 A6 1.95180 -0.00000 0.00001 -0.00003 -0.00002 1.95178 A7 1.79215 0.00001 0.00001 0.00000 0.00001 1.79216 A8 1.79099 -0.00000 0.00003 -0.00005 -0.00002 1.79097 A9 1.87123 0.00000 0.00001 0.00002 0.00003 1.87125 A10 1.90137 -0.00000 -0.00001 0.00002 0.00000 1.90138 A11 1.93025 -0.00000 -0.00002 -0.00001 -0.00003 1.93023 A12 1.92145 0.00001 0.00000 0.00003 0.00003 1.92148 A13 1.90944 0.00000 0.00001 -0.00001 0.00000 1.90944 A14 1.92926 -0.00000 0.00000 -0.00004 -0.00003 1.92923 A15 1.93891 -0.00000 -0.00000 0.00000 0.00000 1.93891 A16 1.94740 0.00000 -0.00000 0.00003 0.00003 1.94742 A17 1.85791 0.00000 0.00000 0.00000 0.00001 1.85791 A18 1.91958 -0.00000 -0.00000 -0.00001 -0.00001 1.91957 A19 1.91491 -0.00000 0.00001 -0.00003 -0.00003 1.91489 A20 1.88321 0.00000 -0.00001 0.00001 0.00000 1.88321 A21 1.92857 -0.00001 -0.00001 -0.00002 -0.00003 1.92854 A22 1.90030 0.00000 -0.00000 -0.00001 -0.00001 1.90029 A23 1.87842 0.00001 0.00001 0.00002 0.00003 1.87845 A24 1.89110 0.00000 -0.00000 0.00001 0.00001 1.89111 A25 1.95280 0.00000 0.00000 -0.00000 -0.00000 1.95280 A26 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A27 2.13391 0.00001 0.00002 0.00000 0.00002 2.13393 A28 2.11416 -0.00001 -0.00002 -0.00000 -0.00002 2.11414 A29 2.03511 -0.00000 -0.00000 -0.00000 -0.00000 2.03511 A30 1.91381 0.00000 -0.00001 0.00003 0.00001 1.91382 A31 1.92923 -0.00000 0.00001 -0.00002 -0.00001 1.92922 A32 1.91958 -0.00000 0.00000 -0.00000 -0.00000 1.91958 A33 1.90439 -0.00000 0.00000 -0.00001 -0.00001 1.90439 A34 1.89972 -0.00000 0.00000 -0.00000 -0.00000 1.89972 A35 1.89672 0.00000 -0.00000 0.00000 0.00000 1.89672 A36 1.98866 0.00000 -0.00001 0.00002 0.00001 1.98867 A37 2.11490 -0.00001 0.00001 -0.00004 -0.00003 2.11487 A38 2.17963 0.00001 0.00000 0.00002 0.00002 2.17964 A39 2.07463 0.00000 0.00001 -0.00001 0.00000 2.07463 A40 2.04827 -0.00000 -0.00001 0.00000 -0.00001 2.04827 A41 2.16026 0.00000 -0.00000 0.00000 0.00000 2.16026 A42 2.12722 0.00000 0.00000 0.00000 0.00000 2.12722 A43 2.06029 0.00000 -0.00002 0.00003 0.00001 2.06030 A44 2.09564 -0.00000 0.00002 -0.00003 -0.00001 2.09563 A45 2.00297 0.00000 -0.00001 0.00001 0.00000 2.00297 A46 2.07425 -0.00001 0.00000 -0.00002 -0.00001 2.07423 A47 2.20594 0.00001 0.00000 0.00001 0.00001 2.20595 A48 2.04287 0.00000 0.00000 -0.00001 -0.00000 2.04287 A49 2.11542 -0.00000 -0.00000 -0.00000 -0.00001 2.11541 A50 2.12490 0.00000 -0.00000 0.00001 0.00001 2.12490 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00001 -0.00000 2.12569 A53 2.08945 0.00000 -0.00001 0.00001 0.00000 2.08945 A54 1.92653 0.00000 -0.00002 0.00004 0.00002 1.92655 A55 2.13903 -0.00001 0.00001 -0.00004 -0.00003 2.13900 A56 2.21761 0.00000 0.00001 -0.00000 0.00001 2.21762 A57 1.92171 0.00000 -0.00000 0.00001 0.00001 1.92173 A58 2.11121 -0.00001 0.00001 -0.00003 -0.00002 2.11119 A59 2.25022 0.00000 -0.00001 0.00002 0.00001 2.25022 A60 2.06728 0.00000 0.00000 0.00000 0.00001 2.06729 A61 2.08304 -0.00000 0.00000 -0.00001 -0.00000 2.08304 A62 2.13287 -0.00000 -0.00001 0.00000 -0.00000 2.13286 A63 2.11965 0.00001 -0.00000 0.00003 0.00002 2.11967 A64 2.08323 -0.00001 0.00000 -0.00001 -0.00001 2.08322 A65 2.08031 -0.00000 0.00000 -0.00001 -0.00001 2.08030 A66 2.00262 -0.00000 -0.00002 0.00003 0.00000 2.00262 A67 2.12436 0.00000 0.00001 -0.00001 0.00001 2.12436 A68 2.15620 -0.00000 0.00001 -0.00002 -0.00001 2.15619 A69 2.10622 0.00000 -0.00000 0.00001 0.00001 2.10623 A70 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A71 2.07812 -0.00000 0.00000 -0.00001 -0.00001 2.07811 A72 2.10435 0.00000 -0.00001 0.00001 0.00001 2.10435 A73 2.07462 -0.00000 -0.00001 -0.00000 -0.00001 2.07461 A74 2.10422 0.00000 0.00001 -0.00001 -0.00000 2.10422 A75 2.08771 -0.00000 0.00000 -0.00001 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00001 2.10425 A77 2.09121 -0.00000 -0.00001 0.00000 -0.00000 2.09121 A78 2.08921 0.00000 0.00001 -0.00001 -0.00000 2.08920 A79 2.10366 0.00000 0.00000 0.00000 0.00000 2.10366 A80 2.09032 -0.00000 -0.00001 0.00000 -0.00000 2.09032 A81 2.09855 -0.00000 -0.00000 0.00000 -0.00000 2.09855 A82 2.09114 -0.00001 -0.00000 -0.00000 -0.00001 2.09113 A83 2.09349 0.00001 0.00001 0.00000 0.00001 2.09350 A84 3.14041 0.00003 0.00029 0.00011 0.00040 3.14081 A85 3.14131 0.00000 -0.00003 0.00012 0.00009 3.14140 D1 0.00639 0.00000 0.00000 0.00009 0.00009 0.00648 D2 -3.13372 0.00000 -0.00000 0.00005 0.00005 -3.13367 D3 -0.00666 -0.00000 -0.00000 -0.00006 -0.00006 -0.00672 D4 3.12562 -0.00000 0.00001 -0.00006 -0.00005 3.12557 D5 -2.88341 0.00000 0.00012 0.00002 0.00014 -2.88327 D6 -0.80451 0.00001 0.00012 0.00008 0.00020 -0.80432 D7 1.31924 -0.00000 0.00011 0.00003 0.00014 1.31938 D8 3.02870 0.00001 0.00000 0.00011 0.00011 3.02881 D9 0.01504 0.00001 0.00002 0.00012 0.00014 0.01519 D10 -1.02198 0.00000 -0.00003 0.00004 0.00001 -1.02197 D11 1.05301 -0.00000 -0.00004 0.00003 -0.00001 1.05300 D12 3.12428 0.00000 -0.00003 0.00004 0.00001 3.12429 D13 1.96251 0.00000 -0.00005 0.00002 -0.00004 1.96248 D14 -2.24568 -0.00000 -0.00006 0.00001 -0.00005 -2.24573 D15 -0.17441 0.00000 -0.00005 0.00002 -0.00004 -0.17444 D16 -0.02101 -0.00001 -0.00003 -0.00014 -0.00016 -0.02117 D17 3.12607 -0.00000 -0.00000 -0.00010 -0.00010 3.12597 D18 -3.01852 -0.00001 -0.00001 -0.00012 -0.00012 -3.01864 D19 0.12856 -0.00000 0.00002 -0.00008 -0.00006 0.12850 D20 -0.00416 -0.00000 0.00000 -0.00009 -0.00009 -0.00424 D21 3.13589 -0.00000 0.00000 -0.00005 -0.00004 3.13585 D22 -0.00122 0.00000 -0.00001 0.00004 0.00004 -0.00118 D23 -3.13423 0.00000 -0.00001 0.00006 0.00005 -3.13417 D24 -0.00470 -0.00000 -0.00001 -0.00008 -0.00008 -0.00478 D25 3.13138 -0.00000 -0.00001 -0.00005 -0.00006 3.13133 D26 0.01672 0.00001 0.00002 0.00008 0.00010 0.01683 D27 -3.13066 0.00000 -0.00000 0.00004 0.00004 -3.13062 D28 -0.00736 -0.00000 -0.00001 -0.00000 -0.00001 -0.00737 D29 3.13986 -0.00000 -0.00001 -0.00003 -0.00004 3.13982 D30 -0.91059 0.00000 0.00000 0.00001 0.00001 -0.91058 D31 1.23831 -0.00000 -0.00000 0.00002 0.00002 1.23833 D32 -2.99451 0.00000 -0.00001 0.00005 0.00004 -2.99447 D33 -2.97651 -0.00000 0.00001 -0.00004 -0.00002 -2.97654 D34 -0.82762 -0.00000 0.00001 -0.00003 -0.00002 -0.82763 D35 1.22275 0.00000 0.00000 0.00000 0.00000 1.22275 D36 1.18329 0.00000 -0.00000 0.00000 0.00000 1.18329 D37 -2.95100 -0.00000 -0.00001 0.00001 0.00001 -2.95099 D38 -0.90064 0.00000 -0.00001 0.00004 0.00003 -0.90061 D39 1.29239 -0.00000 0.00001 -0.00002 -0.00002 1.29237 D40 -0.78818 -0.00000 0.00002 -0.00001 0.00001 -0.78817 D41 -2.89805 -0.00000 0.00001 -0.00001 0.00000 -2.89805 D42 -2.94351 0.00000 0.00001 0.00003 0.00004 -2.94347 D43 1.25910 0.00000 0.00002 0.00004 0.00007 1.25917 D44 -0.85076 0.00000 0.00002 0.00004 0.00006 -0.85071 D45 -0.83196 0.00000 0.00003 0.00000 0.00004 -0.83192 D46 -2.91253 0.00001 0.00004 0.00002 0.00006 -2.91247 D47 1.26079 0.00000 0.00004 0.00002 0.00005 1.26084 D48 -3.03602 0.00000 -0.00001 0.00002 0.00001 -3.03601 D49 0.10891 0.00000 -0.00004 0.00008 0.00005 0.10896 D50 1.18987 0.00000 -0.00002 0.00001 -0.00001 1.18987 D51 -1.94838 0.00000 -0.00005 0.00007 0.00003 -1.94835 D52 -0.92879 -0.00000 -0.00003 0.00001 -0.00002 -0.92882 D53 2.21614 -0.00000 -0.00006 0.00007 0.00001 2.21615 D54 1.10981 0.00000 0.00003 -0.00005 -0.00002 1.10979 D55 -0.99046 0.00000 0.00003 -0.00005 -0.00002 -0.99048 D56 -3.08491 0.00000 0.00002 -0.00004 -0.00001 -3.08493 D57 -1.05499 -0.00000 0.00003 -0.00008 -0.00005 -1.05503 D58 3.12793 -0.00000 0.00003 -0.00008 -0.00005 3.12788 D59 1.03348 -0.00000 0.00003 -0.00007 -0.00004 1.03344 D60 -3.12386 0.00000 0.00004 -0.00007 -0.00003 -3.12389 D61 1.05905 0.00000 0.00004 -0.00006 -0.00003 1.05902 D62 -1.03540 0.00000 0.00003 -0.00005 -0.00002 -1.03542 D63 1.86258 0.00000 0.00004 0.00003 0.00007 1.86265 D64 -1.27736 0.00000 0.00004 -0.00001 0.00002 -1.27733 D65 -2.26074 0.00000 0.00004 0.00005 0.00008 -2.26066 D66 0.88250 0.00000 0.00004 0.00000 0.00004 0.88254 D67 -0.17246 -0.00000 0.00004 0.00001 0.00005 -0.17241 D68 2.97079 -0.00000 0.00004 -0.00004 0.00000 2.97079 D69 0.00871 -0.00000 0.00001 -0.00003 -0.00002 0.00868 D70 -3.14106 0.00000 -0.00001 0.00003 0.00002 -3.14104 D71 -3.13608 -0.00000 0.00004 -0.00009 -0.00006 -3.13614 D72 -0.00266 -0.00000 0.00002 -0.00003 -0.00001 -0.00268 D73 3.13859 -0.00000 0.00000 -0.00001 -0.00001 3.13858 D74 0.00633 0.00000 0.00000 0.00000 0.00000 0.00633 D75 0.00015 0.00000 -0.00003 0.00005 0.00002 0.00018 D76 -3.13210 0.00000 -0.00003 0.00006 0.00004 -3.13207 D77 3.13661 0.00000 -0.00002 0.00006 0.00004 3.13666 D78 -0.00291 0.00000 -0.00002 0.00005 0.00003 -0.00288 D79 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D80 -3.13645 -0.00000 0.00001 -0.00002 -0.00001 -3.13646 D81 0.00174 -0.00000 0.00002 -0.00004 -0.00002 0.00172 D82 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D83 3.13381 -0.00000 0.00002 -0.00005 -0.00003 3.13378 D84 -0.00801 -0.00000 0.00000 -0.00002 -0.00001 -0.00802 D85 0.00597 0.00000 0.00001 0.00002 0.00003 0.00600 D86 -3.12536 0.00000 -0.00001 0.00002 0.00001 -3.12535 D87 3.13822 0.00000 0.00001 0.00000 0.00001 3.13823 D88 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D89 -2.95247 -0.00000 0.00002 -0.00002 -0.00000 -2.95247 D90 0.18948 -0.00000 0.00004 -0.00007 -0.00003 0.18945 D91 0.19881 -0.00000 0.00001 0.00000 0.00002 0.19882 D92 -2.94243 -0.00000 0.00004 -0.00005 -0.00001 -2.94244 D93 3.14056 0.00000 0.00001 -0.00001 -0.00000 3.14056 D94 -0.00100 0.00000 -0.00001 0.00001 0.00000 -0.00099 D95 -0.00311 0.00000 0.00000 0.00000 0.00001 -0.00310 D96 3.13852 0.00000 -0.00001 0.00003 0.00001 3.13853 D97 3.14032 0.00000 -0.00002 0.00003 0.00001 3.14033 D98 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00130 D99 -0.00105 -0.00000 -0.00000 -0.00000 -0.00001 -0.00106 D100 3.14051 -0.00000 0.00002 -0.00003 -0.00001 3.14050 D101 -3.13242 -0.00000 0.00002 -0.00004 -0.00002 -3.13244 D102 0.02361 -0.00000 0.00002 -0.00004 -0.00002 0.02359 D103 0.00881 0.00000 -0.00000 0.00001 0.00001 0.00882 D104 -3.11834 0.00000 -0.00000 0.00001 0.00001 -3.11833 D105 3.13401 0.00000 -0.00002 0.00003 0.00002 3.13403 D106 -0.00533 0.00000 -0.00002 0.00004 0.00002 -0.00532 D107 -0.00723 -0.00000 0.00000 -0.00002 -0.00001 -0.00724 D108 3.13661 -0.00000 0.00000 -0.00001 -0.00001 3.13660 D109 -0.00448 -0.00000 0.00000 -0.00001 -0.00001 -0.00449 D110 -3.13908 0.00000 -0.00000 0.00000 0.00000 -3.13908 D111 3.12284 -0.00000 0.00000 -0.00001 -0.00001 3.12284 D112 -0.01176 0.00000 -0.00000 0.00000 0.00000 -0.01176 D113 0.00136 0.00000 -0.00000 0.00001 0.00001 0.00137 D114 -3.13881 -0.00000 0.00000 -0.00001 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 0.00001 0.00001 3.14068 D116 0.00050 -0.00000 0.00000 -0.00001 -0.00000 0.00049 D117 -0.00151 0.00000 -0.00000 0.00001 0.00000 -0.00151 D118 -3.13971 0.00000 -0.00001 0.00002 0.00001 -3.13970 D119 3.13314 -0.00000 0.00000 -0.00001 -0.00000 3.13314 D120 -0.00506 0.00000 -0.00000 0.00001 0.00000 -0.00505 D121 0.00306 -0.00000 0.00000 -0.00001 -0.00001 0.00306 D122 3.14126 -0.00000 0.00001 -0.00002 -0.00001 3.14124 D123 -3.13994 0.00000 -0.00000 0.00001 0.00001 -3.13993 D124 -0.00174 -0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000685 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.512066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745291 -1.570153 2.611341 2 9 0 -3.549640 -0.898615 1.750533 3 9 0 -6.946843 -0.979023 -1.465962 4 8 0 -0.786232 0.289518 -1.237531 5 7 0 -2.181915 2.002473 0.774011 6 7 0 1.563659 -1.046322 0.241214 7 7 0 -1.975656 2.737089 -0.338106 8 7 0 -3.801141 3.472643 0.762121 9 7 0 8.679498 0.813796 -1.719978 10 6 0 -1.504168 -0.187873 -0.127142 11 6 0 -0.870532 -1.549346 0.280222 12 6 0 -1.370784 0.828708 1.032166 13 6 0 -2.977412 -0.400178 -0.488832 14 6 0 -0.778609 -2.495148 -0.919806 15 6 0 0.492584 -1.364240 0.895693 16 6 0 -3.933617 -0.750480 0.461900 17 6 0 -3.426283 -0.253412 -1.801863 18 6 0 2.660486 -0.940664 1.072230 19 6 0 -5.271294 -0.950455 0.170014 20 6 0 -4.760408 -0.445991 -2.148496 21 6 0 -3.280338 2.444094 1.407246 22 6 0 2.404041 -1.185871 2.393574 23 6 0 -5.658996 -0.791041 -1.151949 24 6 0 3.964053 -0.574799 0.486993 25 6 0 -2.970074 3.607664 -0.299534 26 6 0 5.149563 -0.668645 1.227100 27 6 0 4.019595 -0.123119 -0.837396 28 6 0 6.364372 -0.310417 0.664748 29 6 0 5.230593 0.236050 -1.409941 30 6 0 6.406823 0.144708 -0.658313 31 6 0 7.665819 0.515449 -1.247012 32 1 0 -1.528047 -1.981911 1.042142 33 1 0 -0.323294 1.131819 1.105244 34 1 0 -1.695415 0.405711 1.982907 35 1 0 -0.109777 -2.072036 -1.669843 36 1 0 -1.764762 -2.646741 -1.364694 37 1 0 -0.385512 -3.463388 -0.602643 38 1 0 -1.011340 1.229689 -1.350492 39 1 0 -2.700284 0.009936 -2.562116 40 1 0 -5.980280 -1.217509 0.943336 41 1 0 -5.107051 -0.333032 -3.168462 42 1 0 -3.647269 1.993137 2.318809 43 1 0 3.081791 -1.154003 3.233521 44 1 0 -3.092233 4.364452 -1.060752 45 1 0 5.129207 -1.036820 2.247295 46 1 0 3.099754 -0.057015 -1.406662 47 1 0 7.281158 -0.385986 1.238522 48 1 0 5.272516 0.588114 -2.434582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431522 0.000000 3 F 8.725982 4.679027 0.000000 4 O 4.540678 4.239883 6.294005 0.000000 5 N 4.970712 3.352697 6.050730 2.988051 0.000000 6 N 2.561567 5.333450 8.680301 3.081095 4.858842 7 N 5.886861 4.478636 6.308268 2.866060 1.348706 8 N 7.037005 4.488664 5.888728 4.818772 2.187105 9 N 9.348539 12.826871 15.730902 9.492507 11.207285 10 C 3.803952 2.866143 5.660483 1.405808 2.463541 11 C 2.836447 3.124561 6.347912 2.385813 3.818242 12 C 3.567366 2.871778 6.371889 2.404985 1.449932 13 C 4.983817 2.364453 4.128707 2.416092 2.828484 14 C 3.955614 4.166322 6.375267 2.802743 5.006683 15 C 1.746341 4.157780 7.814786 2.986793 4.301454 16 C 5.213841 1.352759 3.584468 3.725009 3.277900 17 C 6.213872 3.612620 3.610219 2.753745 3.643158 18 C 2.536353 6.247201 9.937034 4.327610 5.674490 19 C 6.522530 2.337696 2.341943 4.861532 4.316117 20 C 7.364273 4.107707 2.351696 4.143055 4.602679 21 C 5.811171 3.371064 5.780684 4.225826 1.342590 22 C 1.716550 5.995193 10.118193 5.053667 5.815455 23 C 7.468886 3.589618 1.338840 4.991869 4.858305 24 C 3.982965 7.626072 11.091667 5.127011 6.670655 25 C 7.006205 4.984498 6.181662 4.081555 2.085744 26 C 4.703876 8.717970 12.396449 6.498165 7.816056 27 C 4.970790 8.036920 11.017733 4.840078 6.750815 28 C 6.078670 9.990623 13.497237 7.423593 8.854401 29 C 6.288959 9.400455 12.238034 6.019533 7.926864 30 C 6.759018 10.296709 13.425180 7.217791 8.903329 31 C 8.193310 11.694930 14.690517 8.455076 10.162364 32 H 2.792847 2.400456 6.054727 3.302512 4.046574 33 H 3.272744 3.866312 7.412028 2.532268 2.078997 34 H 3.202501 2.278906 6.433481 3.348333 2.061010 35 H 4.394492 4.990846 6.926884 2.494278 5.183416 36 H 4.823719 3.993291 5.444768 3.097629 5.134517 37 H 3.897787 4.703956 7.068837 3.827266 5.915901 38 H 5.159553 4.537510 6.334188 0.973321 2.545772 39 H 6.413527 4.488408 4.495871 2.344416 3.920287 40 H 6.938293 2.580944 2.606883 5.831418 4.982422 41 H 8.317842 5.190561 2.588561 4.773419 5.436368 42 H 5.663674 2.948677 5.834844 4.871899 2.129261 43 H 2.453471 6.800026 11.076518 6.085694 6.612045 44 H 7.964320 5.984348 6.601132 4.685507 3.126336 45 H 4.431218 8.694151 12.634184 6.992540 8.053594 46 H 4.896675 7.408820 10.088990 3.905071 6.073949 47 H 6.782657 10.855005 14.494894 8.465810 9.770889 48 H 7.114437 9.877044 12.357463 6.183084 8.237963 6 7 8 9 10 6 N 0.000000 7 N 5.213114 0.000000 8 N 7.033737 2.254757 0.000000 9 N 7.611931 10.915171 12.999870 0.000000 10 C 3.206896 2.970221 4.412057 10.356038 0.000000 11 C 2.485929 4.469581 5.834472 10.039339 1.555972 12 C 3.571036 2.425992 3.601381 10.420302 1.547652 13 C 4.644545 3.296768 4.152367 11.784440 1.531778 14 C 2.988860 5.398852 6.897760 10.052123 2.545244 15 C 1.294842 4.943215 6.469107 8.866293 2.533189 16 C 5.509652 4.078819 4.235853 12.895667 2.562367 17 C 5.449990 3.631804 4.538504 12.153007 2.550199 18 C 1.380138 6.083480 7.831095 6.863168 4.398810 19 C 6.835996 4.971660 4.698482 14.188349 3.855006 20 C 6.787115 4.600474 4.974694 13.505620 3.841302 21 C 6.083332 2.198703 1.321111 12.468965 3.526525 22 C 2.314815 6.483321 7.928914 7.765394 4.756481 23 C 7.360218 5.164981 5.029342 14.439202 4.321647 24 C 2.458584 6.850514 8.761034 5.388353 5.516186 25 C 6.519717 1.322215 1.354996 12.063825 4.072431 26 C 3.738090 8.050941 9.873275 4.831495 6.807147 27 C 2.836781 6.661315 8.755105 4.834404 5.569615 28 C 4.875221 8.935832 10.847058 3.508644 7.909237 29 C 4.221042 7.702860 9.836951 3.510678 6.868936 30 C 5.067932 8.780031 10.830296 2.596125 7.935775 31 C 6.472272 9.935786 12.011360 1.157693 9.264849 32 H 3.327981 4.937044 5.915870 10.937974 2.141581 33 H 3.008560 2.718540 4.206258 9.441043 2.157505 34 H 3.970321 3.301661 3.915414 11.023462 2.200278 35 H 2.739455 5.327543 7.091126 9.251049 2.806122 36 H 4.027241 5.484887 6.790952 11.008366 2.765045 37 H 3.217697 6.406595 7.850963 10.085492 3.493779 38 H 3.787396 2.055988 4.156556 9.706793 1.936219 39 H 5.211099 3.592863 4.924710 11.439180 2.720095 40 H 7.578475 5.772170 5.174844 15.037571 4.716106 41 H 7.525492 5.219405 5.624770 13.909790 4.717145 42 H 6.380320 3.225981 2.153112 13.025047 3.915656 43 H 3.357115 7.312653 8.653809 7.729407 5.767017 44 H 7.255957 2.101730 2.149591 12.313220 4.910931 45 H 4.091159 8.450194 10.113956 5.636365 7.096501 46 H 2.460450 5.891402 8.048878 5.655973 4.780208 47 H 5.841273 9.895856 11.744502 3.485334 8.893045 48 H 4.856633 7.845337 10.043439 3.488426 7.200686 11 12 13 14 15 11 C 0.000000 12 C 2.543780 0.000000 13 C 2.520114 2.530781 0.000000 14 C 1.530705 3.899857 3.067470 0.000000 15 C 1.507035 2.880935 3.858393 2.488156 0.000000 16 C 3.170754 3.063847 1.393173 3.860965 4.489558 17 C 3.542088 3.664394 1.395377 3.579606 4.885516 18 C 3.669585 4.402660 5.874941 4.267552 2.215938 19 C 4.442693 4.372952 2.449240 4.874218 5.824098 20 C 4.716694 4.819858 2.436321 4.643646 6.140374 21 C 4.798428 2.529141 3.431728 6.005824 5.385168 22 C 3.914231 4.490130 6.155130 4.777233 2.434981 23 C 5.055247 5.077668 2.789872 5.174557 6.508711 24 C 4.936164 5.543242 7.011895 5.306568 3.583483 25 C 5.598119 3.471850 4.012316 6.513951 6.175629 26 C 6.157415 6.692906 8.310489 6.564186 4.720290 27 C 5.215030 5.784239 7.011160 5.353137 4.121139 28 C 7.350282 7.827211 9.413168 7.635839 5.970073 29 C 6.577843 7.063519 8.283995 6.618926 5.506869 30 C 7.530642 7.988538 9.401569 7.659481 6.298419 31 C 8.914321 9.324858 10.709416 8.971016 7.718790 32 H 1.095427 2.815034 2.635606 2.162014 2.117998 33 H 2.858107 1.092910 3.454336 4.178878 2.634365 34 H 2.720627 1.090055 2.898700 4.204908 3.016968 35 H 2.157476 4.159965 3.523241 1.090374 2.728697 36 H 2.170178 4.240154 2.699018 1.092431 3.442350 37 H 2.162927 4.697388 4.014244 1.092065 2.724424 38 H 3.225227 2.442753 2.695248 3.756868 3.746412 39 H 3.722666 3.918778 2.131549 3.558857 4.902980 40 H 5.163270 5.044041 3.425835 5.671070 6.474702 41 H 5.596510 5.740610 3.423490 5.335410 6.995474 42 H 4.941183 2.862469 3.749601 6.233982 5.516849 43 H 4.949659 5.348133 7.151091 5.826790 3.494801 44 H 6.458109 4.454793 4.800206 7.240637 7.035375 45 H 6.334740 6.870707 8.579568 6.859995 4.840693 46 H 4.564625 5.168955 6.155658 4.606866 3.715779 47 H 8.289862 8.739231 10.402991 8.606207 6.867260 48 H 7.048116 7.497311 8.533697 6.958244 6.144117 16 17 18 19 20 16 C 0.000000 17 C 2.372570 0.000000 18 C 6.625018 6.766201 0.000000 19 C 1.383679 2.788948 7.982933 0.000000 20 C 2.755080 1.391808 8.104779 2.427133 0.000000 21 C 3.394961 4.194785 6.845597 4.125241 4.815237 22 C 6.639792 7.243194 1.368152 7.994399 8.515114 23 C 2.362855 2.386721 8.612963 1.386835 1.385505 24 C 7.899664 7.743334 1.475008 9.248418 9.114747 25 C 4.527871 4.168096 7.366968 5.127625 4.801675 26 C 9.115722 9.104514 2.508682 10.478125 10.471473 27 C 8.083028 7.509213 2.482384 9.381896 8.883225 28 C 10.309383 10.096749 3.779157 11.663753 11.475777 29 C 9.405306 8.679555 3.761819 10.686144 10.041451 30 C 10.439394 9.907380 4.267066 11.758568 11.281694 31 C 11.792789 11.132553 5.705481 13.096783 12.495926 32 H 2.764032 3.831367 4.316122 3.979498 4.794515 33 H 4.122060 4.471988 3.633072 5.449149 5.724011 34 H 2.942752 4.213648 4.649293 4.232337 5.214218 35 H 4.573029 3.784711 4.058734 5.593234 4.949899 36 H 3.411185 2.946148 5.332177 4.186703 3.798886 37 H 4.591533 4.581306 4.295048 5.548216 5.534804 38 H 3.968065 2.869717 4.905335 5.021172 4.183327 39 H 3.353210 1.083702 6.545988 3.872593 2.150130 40 H 2.153770 3.871499 8.646160 1.082593 3.412148 41 H 3.838064 2.167697 8.870586 3.399059 1.083167 42 H 3.325288 4.698484 7.067455 3.989926 5.210109 43 H 7.553851 8.277752 2.212282 8.899468 9.537687 44 H 5.402678 4.688870 8.110958 5.874635 5.206377 45 H 9.241451 9.497675 2.735801 10.606271 10.838660 46 H 7.310316 6.540941 2.668089 8.564962 7.904667 47 H 11.247541 11.131524 4.656816 12.610488 12.508989 48 H 9.743425 8.762283 4.632235 10.969186 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816279 0.000000 23 C 4.761679 8.816983 0.000000 24 C 7.902011 2.538129 9.764013 0.000000 25 C 2.088841 7.688428 5.225468 8.135953 0.000000 26 C 8.988038 3.027553 11.067962 1.400714 9.303006 27 C 8.057172 3.765452 9.706708 1.400395 7.941253 28 C 10.057786 4.409023 12.169337 2.421369 10.169222 29 C 9.232981 4.947523 10.940960 2.420735 8.935979 30 C 10.168323 5.206411 12.112113 2.792229 10.002349 31 C 11.427297 6.620775 13.389049 4.230660 11.116732 32 H 4.774238 4.233363 4.826691 5.696606 5.926456 33 H 3.249212 3.803924 6.104263 4.655762 3.886985 34 H 2.645444 4.416709 5.193217 5.935380 4.133617 35 H 6.317939 4.859622 5.718653 4.846622 6.505231 36 H 5.991429 5.799797 4.319020 6.367183 6.457934 37 H 6.878809 4.684657 5.937407 5.333851 7.534693 38 H 3.772035 5.614070 5.071831 5.602416 3.255137 39 H 4.692272 7.214081 3.374034 7.352032 4.258604 40 H 4.572990 8.508879 2.162249 9.975524 5.821371 41 H 5.655653 9.385099 2.140266 9.782930 5.322265 42 H 1.081179 6.835938 4.883118 8.239058 3.149763 43 H 7.533808 1.079755 9.785982 2.942326 8.472368 44 H 3.132759 8.540930 5.759835 8.751165 1.080326 45 H 9.140180 2.733156 11.313734 2.160951 9.677599 46 H 7.408049 4.024939 8.793143 2.145005 7.176239 47 H 10.935402 5.075454 13.165333 3.406411 11.108673 48 H 9.558013 5.889505 11.092573 3.405884 9.034180 26 27 28 29 30 26 C 0.000000 27 C 2.415899 0.000000 28 C 1.385759 2.790967 0.000000 29 C 2.789091 1.386840 2.426606 0.000000 30 C 2.407702 2.408871 1.399796 1.398859 0.000000 31 C 3.722211 3.724313 2.455737 2.456611 1.438432 32 H 6.808036 6.145250 8.076298 7.524046 8.389053 33 H 5.762697 4.920305 6.855578 6.162322 7.027019 34 H 6.969878 6.394928 8.198204 7.714258 8.525868 35 H 6.166234 4.641439 7.104099 5.823603 6.957242 36 H 7.644485 6.332890 8.698268 7.566209 8.664062 37 H 6.464952 5.533306 7.557012 6.773345 7.691376 38 H 6.942937 5.234851 7.799631 6.320805 7.528973 39 H 8.742925 6.938958 9.627215 8.017322 9.304947 40 H 11.146980 10.215977 12.381069 11.547052 12.564284 41 H 11.163858 9.421974 12.094939 10.501577 11.793997 42 H 9.255332 8.556926 10.405539 9.788124 10.647287 43 H 2.921811 4.302856 4.252714 5.302013 5.280991 44 H 9.924391 8.412269 10.689206 9.297046 10.401936 45 H 1.084788 3.403147 2.134889 3.873739 3.386867 46 H 3.393010 1.083763 3.874621 2.150901 3.396679 47 H 2.150285 3.875091 1.084170 3.406773 2.155013 48 H 3.873303 2.150969 3.406663 1.084249 2.153693 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350985 3.339270 0.000000 34 H 9.903389 2.571729 1.783323 0.000000 35 H 8.205715 3.061776 4.243982 4.689995 0.000000 36 H 9.947319 2.508165 4.738770 4.530861 1.778307 37 H 9.003904 2.491080 4.902721 4.834339 1.775051 38 H 8.707120 4.038076 2.552180 3.501206 3.437468 39 H 10.461412 4.281620 4.512010 4.671577 3.441146 40 H 13.928991 4.518457 6.127565 4.698470 6.482417 41 H 12.944423 5.766910 6.579869 6.222668 5.499340 42 H 11.953435 4.682092 3.641898 2.538206 6.704388 43 H 6.623863 5.170897 4.620514 5.178652 5.922150 44 H 11.427388 6.866234 4.775823 5.185228 7.120001 45 H 4.588477 6.831151 5.978047 6.980420 6.622884 46 H 4.604580 5.578387 4.409110 5.890410 3.798771 47 H 2.671784 8.954755 7.755590 9.042110 8.119561 48 H 2.672733 8.058554 6.643725 8.252245 6.052297 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.948994 4.793319 0.000000 39 H 3.060548 4.611039 2.410054 0.000000 40 H 5.014010 6.223781 5.995064 4.955117 0.000000 41 H 4.447214 6.218961 4.745731 2.505555 4.295545 42 H 6.216148 6.996257 4.582002 5.352877 4.200370 43 H 6.845504 5.663180 6.591576 8.269012 9.347198 44 H 7.142225 8.295256 3.773699 4.622718 6.596626 45 H 7.947649 6.665021 7.469100 9.248085 11.187209 46 H 5.511076 4.939322 4.308115 5.914389 9.450727 47 H 9.680725 8.463931 8.836228 10.687881 13.290760 48 H 7.818710 7.196106 6.408878 7.994755 11.886800 41 42 43 44 45 41 H 0.000000 42 H 6.136136 0.000000 43 H 10.426721 7.484747 0.000000 44 H 5.528860 4.165649 9.328060 0.000000 45 H 11.602013 9.285058 2.275585 10.378294 0.000000 46 H 8.398319 7.975248 4.768124 7.616411 4.293030 47 H 13.148842 11.236449 4.712172 11.638753 2.464164 48 H 10.446171 10.204479 6.321523 9.279934 4.957915 46 47 48 46 H 0.000000 47 H 4.958767 0.000000 48 H 2.488716 4.298280 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891883 0.0619750 0.0599657 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2357375222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000003 -0.000014 -0.000012 Rot= 1.000000 -0.000002 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1470 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2307 2043. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 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 0.000002172 0.000000294 0.000003284 2 9 -0.000002049 -0.000002357 0.000000360 3 9 -0.000001381 0.000001667 -0.000002004 4 8 -0.000004023 0.000000752 0.000002877 5 7 -0.000010131 -0.000006636 -0.000002565 6 7 -0.000004920 0.000001541 0.000000206 7 7 -0.000000888 0.000006136 0.000008430 8 7 -0.000000192 -0.000004207 0.000004417 9 7 0.000000483 0.000005061 0.000003346 10 6 0.000002792 0.000001724 -0.000002370 11 6 0.000001145 -0.000000277 -0.000000780 12 6 0.000001709 -0.000002449 -0.000001596 13 6 -0.000001001 -0.000001116 0.000008069 14 6 0.000000818 0.000003094 -0.000000610 15 6 0.000000429 -0.000002965 -0.000011687 16 6 0.000005716 -0.000000001 -0.000006626 17 6 -0.000001686 0.000002310 -0.000000349 18 6 0.000007125 0.000001347 0.000002782 19 6 -0.000005116 -0.000000357 -0.000005060 20 6 0.000002881 0.000002689 -0.000001839 21 6 0.000004981 0.000004899 0.000012043 22 6 -0.000002976 -0.000005740 -0.000004469 23 6 0.000001030 -0.000000906 0.000005034 24 6 -0.000001592 -0.000000802 -0.000001813 25 6 0.000004213 -0.000000532 -0.000004736 26 6 -0.000004841 -0.000001474 -0.000001508 27 6 0.000000598 -0.000001520 0.000006268 28 6 0.000003613 0.000002136 -0.000005037 29 6 0.000000971 0.000003412 -0.000001788 30 6 -0.000001468 0.000001394 0.000007025 31 6 0.000001317 -0.000002055 -0.000004580 32 1 -0.000000090 -0.000002401 -0.000002449 33 1 -0.000000546 0.000000053 0.000002454 34 1 0.000000299 -0.000003287 0.000000124 35 1 -0.000000257 0.000001269 -0.000002714 36 1 -0.000000402 0.000000935 -0.000003641 37 1 0.000000810 0.000000068 -0.000004096 38 1 0.000002036 0.000000767 0.000002028 39 1 -0.000000379 0.000002598 -0.000000669 40 1 0.000000880 -0.000001371 -0.000001510 41 1 0.000000262 0.000003179 0.000000270 42 1 -0.000000164 -0.000006483 0.000001909 43 1 -0.000000693 -0.000004209 -0.000001170 44 1 -0.000000812 0.000001349 0.000005124 45 1 0.000000339 -0.000001820 -0.000001176 46 1 -0.000000942 0.000002044 -0.000000324 47 1 -0.000000758 -0.000000685 -0.000000950 48 1 0.000000688 0.000002934 0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012043 RMS 0.000003387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007560 RMS 0.000001564 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= -1.39D-08 DEPred=-1.51D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 6.94D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00319 0.00381 0.00514 0.00750 0.00821 Eigenvalues --- 0.00970 0.01088 0.01286 0.01465 0.01526 Eigenvalues --- 0.01640 0.01660 0.01761 0.01811 0.02016 Eigenvalues --- 0.02090 0.02102 0.02149 0.02155 0.02174 Eigenvalues --- 0.02184 0.02185 0.02193 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02279 Eigenvalues --- 0.02289 0.02395 0.02479 0.02499 0.02542 Eigenvalues --- 0.02769 0.03742 0.04129 0.04880 0.05127 Eigenvalues --- 0.05474 0.05648 0.05738 0.05841 0.06457 Eigenvalues --- 0.07123 0.07902 0.08364 0.09271 0.12510 Eigenvalues --- 0.14652 0.15753 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16008 0.16027 0.16048 0.16186 0.16923 Eigenvalues --- 0.17515 0.19131 0.20353 0.21953 0.22306 Eigenvalues --- 0.22632 0.23071 0.23546 0.24017 0.24043 Eigenvalues --- 0.24191 0.24566 0.24626 0.24940 0.24991 Eigenvalues --- 0.25004 0.25152 0.25601 0.25942 0.26960 Eigenvalues --- 0.28094 0.28964 0.29257 0.29669 0.30601 Eigenvalues --- 0.31484 0.32630 0.33087 0.33963 0.34398 Eigenvalues --- 0.34490 0.34568 0.34577 0.34863 0.35216 Eigenvalues --- 0.35366 0.35447 0.35480 0.35512 0.35549 Eigenvalues --- 0.35611 0.35698 0.35895 0.36043 0.36204 Eigenvalues --- 0.36750 0.39577 0.39961 0.41894 0.42505 Eigenvalues --- 0.42987 0.43695 0.45198 0.45496 0.45880 Eigenvalues --- 0.46639 0.46903 0.47306 0.47449 0.47598 Eigenvalues --- 0.47924 0.48180 0.49365 0.49920 0.52423 Eigenvalues --- 0.52822 0.53738 0.54976 0.56591 0.61166 Eigenvalues --- 0.62405 0.65756 1.29457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.81687258D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02262 0.01699 0.01851 -0.09749 0.02558 RFO-DIIS coefs: 0.01380 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30011 0.00000 -0.00000 0.00002 0.00002 3.30012 R2 3.24381 -0.00000 -0.00001 -0.00001 -0.00001 3.24380 R3 2.55634 0.00000 -0.00000 0.00000 -0.00000 2.55634 R4 2.53004 0.00000 0.00001 -0.00000 0.00000 2.53004 R5 2.65659 -0.00000 0.00000 -0.00001 -0.00001 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54869 0.00000 -0.00001 0.00000 -0.00000 2.54868 R8 2.73997 0.00000 0.00001 -0.00001 0.00000 2.73998 R9 2.53713 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44690 -0.00000 0.00000 -0.00001 -0.00000 2.44690 R11 2.60808 0.00000 -0.00000 0.00001 0.00001 2.60809 R12 2.49862 -0.00000 0.00000 -0.00001 -0.00001 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00001 2.49654 R14 2.56057 0.00000 -0.00000 0.00001 0.00001 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00001 0.00002 0.00000 2.94036 R17 2.92464 -0.00000 0.00000 -0.00002 -0.00001 2.92462 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00001 2.89463 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00001 2.89260 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00001 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05990 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63272 -0.00000 -0.00000 -0.00001 -0.00001 2.63271 R25 2.63688 0.00000 -0.00000 0.00000 0.00000 2.63688 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06439 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06370 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61477 0.00000 0.00000 0.00001 0.00001 2.61478 R30 2.63014 -0.00000 0.00000 -0.00001 -0.00001 2.63013 R31 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00001 -0.00001 2.78735 R34 2.62074 -0.00000 -0.00000 -0.00001 -0.00001 2.62073 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64697 -0.00000 0.00000 -0.00001 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00001 -0.00001 2.64635 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00001 0.00001 2.61872 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00001 2.62075 R46 2.04801 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64523 -0.00000 -0.00000 -0.00001 -0.00001 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00001 2.04893 R51 2.71824 0.00000 -0.00000 0.00001 0.00000 2.71825 A1 1.55960 0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87714 0.00000 -0.00001 0.00002 0.00001 1.87715 A3 2.09693 -0.00000 0.00001 -0.00001 -0.00000 2.09693 A4 1.91226 0.00000 -0.00000 0.00001 0.00000 1.91227 A5 2.26529 0.00000 -0.00000 0.00002 0.00001 2.26530 A6 1.95178 0.00000 -0.00001 0.00001 -0.00000 1.95178 A7 1.79216 0.00000 -0.00000 0.00001 0.00001 1.79217 A8 1.79097 0.00000 -0.00002 0.00002 0.00001 1.79097 A9 1.87125 -0.00000 -0.00001 0.00001 -0.00000 1.87125 A10 1.90138 0.00000 0.00001 -0.00001 -0.00001 1.90137 A11 1.93023 -0.00000 0.00001 -0.00002 -0.00001 1.93021 A12 1.92148 -0.00000 -0.00000 0.00001 0.00001 1.92148 A13 1.90944 0.00000 -0.00001 0.00001 0.00001 1.90945 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 -0.00000 0.00001 0.00001 1.93892 A16 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85791 0.00000 -0.00000 0.00001 0.00001 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91489 -0.00000 -0.00000 -0.00001 -0.00001 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88322 A21 1.92854 0.00000 0.00001 -0.00001 0.00000 1.92854 A22 1.90029 -0.00000 0.00000 -0.00001 -0.00001 1.90028 A23 1.87845 -0.00000 -0.00001 0.00002 0.00001 1.87847 A24 1.89111 0.00000 0.00000 0.00000 0.00001 1.89112 A25 1.95280 -0.00000 -0.00000 -0.00000 -0.00000 1.95280 A26 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13393 0.00001 -0.00001 0.00004 0.00003 2.13396 A28 2.11414 -0.00001 0.00001 -0.00003 -0.00002 2.11412 A29 2.03511 -0.00000 0.00000 -0.00001 -0.00001 2.03510 A30 1.91382 0.00000 0.00001 0.00000 0.00001 1.91384 A31 1.92922 0.00000 -0.00000 0.00000 -0.00000 1.92922 A32 1.91958 0.00000 -0.00000 0.00000 -0.00000 1.91958 A33 1.90439 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89972 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A36 1.98867 -0.00000 0.00001 -0.00001 -0.00000 1.98867 A37 2.11487 -0.00000 -0.00001 -0.00001 -0.00001 2.11486 A38 2.17964 0.00000 0.00000 0.00001 0.00001 2.17966 A39 2.07463 0.00000 -0.00000 0.00001 0.00001 2.07464 A40 2.04827 -0.00000 0.00000 -0.00002 -0.00001 2.04825 A41 2.16026 0.00000 0.00000 0.00000 0.00000 2.16026 A42 2.12722 0.00000 -0.00000 0.00001 0.00001 2.12723 A43 2.06030 0.00000 0.00001 -0.00000 0.00001 2.06031 A44 2.09563 -0.00000 -0.00001 -0.00000 -0.00001 2.09561 A45 2.00297 -0.00000 0.00000 -0.00001 -0.00000 2.00296 A46 2.07423 -0.00000 -0.00000 -0.00000 -0.00001 2.07423 A47 2.20595 0.00000 -0.00000 0.00001 0.00001 2.20596 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11541 -0.00000 0.00000 -0.00000 -0.00000 2.11541 A50 2.12490 0.00000 0.00000 -0.00000 0.00000 2.12490 A51 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 0.00000 2.08945 A54 1.92655 -0.00000 0.00001 -0.00002 -0.00000 1.92654 A55 2.13900 -0.00000 -0.00001 -0.00001 -0.00002 2.13899 A56 2.21762 0.00000 -0.00001 0.00003 0.00002 2.21764 A57 1.92173 0.00000 0.00000 0.00001 0.00001 1.92174 A58 2.11119 -0.00000 -0.00001 -0.00001 -0.00001 2.11117 A59 2.25022 -0.00000 0.00001 -0.00000 0.00000 2.25023 A60 2.06729 0.00000 -0.00000 0.00001 0.00001 2.06729 A61 2.08304 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00001 -0.00000 2.13286 A63 2.11967 0.00000 0.00000 0.00001 0.00001 2.11968 A64 2.08322 -0.00000 -0.00000 -0.00000 -0.00000 2.08321 A65 2.08030 -0.00000 -0.00000 -0.00001 -0.00001 2.08029 A66 2.00262 -0.00000 0.00001 -0.00002 -0.00001 2.00261 A67 2.12436 0.00000 -0.00001 0.00001 0.00001 2.12437 A68 2.15619 0.00000 -0.00001 0.00001 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09876 0.00000 0.00000 -0.00000 0.00000 2.09876 A71 2.07811 -0.00000 -0.00000 -0.00000 -0.00001 2.07810 A72 2.10435 0.00000 0.00000 0.00000 0.00001 2.10436 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0.00001 -0.00002 -0.00001 3.14032 D98 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D99 -0.00106 -0.00000 0.00000 -0.00002 -0.00001 -0.00107 D100 3.14050 0.00000 -0.00001 0.00000 -0.00000 3.14049 D101 -3.13244 0.00000 -0.00001 0.00000 -0.00001 -3.13245 D102 0.02359 -0.00000 -0.00001 -0.00001 -0.00002 0.02357 D103 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D104 -3.11833 -0.00000 0.00000 -0.00001 -0.00001 -3.11834 D105 3.13403 -0.00000 0.00001 -0.00000 0.00001 3.13404 D106 -0.00532 0.00000 0.00001 0.00000 0.00001 -0.00531 D107 -0.00724 0.00000 -0.00000 0.00000 0.00000 -0.00724 D108 3.13660 0.00000 -0.00000 0.00001 0.00000 3.13660 D109 -0.00449 -0.00000 -0.00000 -0.00000 -0.00000 -0.00449 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12284 0.00000 -0.00000 0.00000 0.00000 3.12284 D112 -0.01176 0.00000 0.00000 0.00001 0.00001 -0.01175 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D116 0.00049 -0.00000 -0.00000 -0.00001 -0.00001 0.00048 D117 -0.00151 0.00000 0.00000 0.00001 0.00001 -0.00150 D118 -3.13970 0.00000 0.00000 0.00001 0.00002 -3.13968 D119 3.13314 0.00000 -0.00000 0.00001 0.00000 3.13314 D120 -0.00505 0.00000 0.00000 0.00001 0.00001 -0.00504 D121 0.00306 -0.00000 -0.00000 -0.00001 -0.00001 0.00305 D122 3.14124 -0.00000 -0.00000 -0.00001 -0.00002 3.14123 D123 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D124 -0.00174 -0.00000 -0.00000 -0.00001 -0.00001 -0.00175 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.847783D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745267 -1.570169 2.611319 2 9 0 -3.549724 -0.898527 1.750559 3 9 0 -6.946862 -0.978983 -1.465997 4 8 0 -0.786273 0.289488 -1.237549 5 7 0 -2.181894 2.002448 0.774007 6 7 0 1.563654 -1.046334 0.241192 7 7 0 -1.975659 2.737053 -0.338120 8 7 0 -3.801020 3.472724 0.762220 9 7 0 8.679479 0.813994 -1.719882 10 6 0 -1.504179 -0.187902 -0.127147 11 6 0 -0.870539 -1.549381 0.280195 12 6 0 -1.370763 0.828678 1.032149 13 6 0 -2.977429 -0.400189 -0.488812 14 6 0 -0.778618 -2.495170 -0.919837 15 6 0 0.492579 -1.364280 0.895656 16 6 0 -3.933659 -0.750430 0.461909 17 6 0 -3.426277 -0.253479 -1.801859 18 6 0 2.660476 -0.940681 1.072223 19 6 0 -5.271340 -0.950386 0.170007 20 6 0 -4.760396 -0.446045 -2.148510 21 6 0 -3.280221 2.444165 1.407338 22 6 0 2.404019 -1.185930 2.393556 23 6 0 -5.659014 -0.791027 -1.151965 24 6 0 3.964040 -0.574797 0.486999 25 6 0 -2.970029 3.607674 -0.299510 26 6 0 5.149546 -0.668578 1.227117 27 6 0 4.019586 -0.123169 -0.837400 28 6 0 6.364356 -0.310337 0.664760 29 6 0 5.230580 0.236013 -1.409953 30 6 0 6.406807 0.144729 -0.658313 31 6 0 7.665804 0.515464 -1.247021 32 1 0 -1.528048 -1.981966 1.042109 33 1 0 -0.323275 1.131797 1.105199 34 1 0 -1.695362 0.405678 1.982899 35 1 0 -0.109825 -2.072039 -1.669898 36 1 0 -1.764781 -2.646796 -1.364697 37 1 0 -0.385478 -3.463399 -0.602690 38 1 0 -1.011341 1.229670 -1.350483 39 1 0 -2.700264 0.009807 -2.562120 40 1 0 -5.980343 -1.217386 0.943331 41 1 0 -5.107013 -0.333129 -3.168488 42 1 0 -3.647114 1.993211 2.318919 43 1 0 3.081757 -1.154087 3.233512 44 1 0 -3.092200 4.364458 -1.060732 45 1 0 5.129195 -1.036705 2.247327 46 1 0 3.099746 -0.057110 -1.406676 47 1 0 7.281139 -0.385856 1.238543 48 1 0 5.272506 0.588034 -2.434606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725987 4.679023 0.000000 4 O 4.540675 4.239910 6.293971 0.000000 5 N 4.970672 3.352651 6.050742 2.988034 0.000000 6 N 2.561574 5.333542 8.680318 3.081112 4.858816 7 N 5.886831 4.478583 6.308240 2.866039 1.348705 8 N 7.036950 4.488630 5.888885 4.818793 2.187103 9 N 9.348544 12.826929 15.730918 9.492535 11.207200 10 C 3.803928 2.866186 5.660488 1.405804 2.463537 11 C 2.836442 3.124678 6.347932 2.385810 3.818245 12 C 3.567328 2.871797 6.371911 2.404971 1.449933 13 C 4.983786 2.364455 4.128716 2.416076 2.828472 14 C 3.955618 4.166451 6.375292 2.802735 5.006682 15 C 1.746351 4.157884 7.814803 2.986800 4.301449 16 C 5.213854 1.352759 3.584474 3.725001 3.277869 17 C 6.213823 3.612617 3.610219 2.753703 3.643183 18 C 2.536355 6.247280 9.937051 4.327637 5.674460 19 C 6.522552 2.337690 2.341944 4.861515 4.316100 20 C 7.364234 4.107701 2.351698 4.143008 4.602706 21 C 5.811110 3.371057 5.780853 4.225853 1.342588 22 C 1.716543 5.995257 10.118199 5.053687 5.815436 23 C 7.468880 3.589610 1.338842 4.991838 4.858316 24 C 3.982963 7.626141 11.091679 5.127039 6.670612 25 C 7.006169 4.984444 6.181692 4.081551 2.085748 26 C 4.703887 8.718037 12.396463 6.498186 7.815990 27 C 4.970778 8.036987 11.017738 4.840112 6.750795 28 C 6.078687 9.990691 13.497250 7.423616 8.854338 29 C 6.288955 9.400519 12.238033 6.019560 7.926837 30 C 6.759024 10.296774 13.425184 7.217816 8.903283 31 C 8.193320 11.694996 14.690519 8.455103 10.162324 32 H 2.792840 2.400607 6.054760 3.302511 4.046597 33 H 3.272735 3.866352 7.412041 2.532256 2.078987 34 H 3.202429 2.278945 6.433539 3.348317 2.061022 35 H 4.394528 4.990948 6.926862 2.494257 5.183396 36 H 4.823709 3.993405 5.444799 3.097646 5.134541 37 H 3.897789 4.704126 7.068903 3.827251 5.915902 38 H 5.159520 4.537519 6.334186 0.973320 2.545750 39 H 6.413461 4.488414 4.495864 2.344370 3.920341 40 H 6.938333 2.580929 2.606887 5.831404 4.982391 41 H 8.317789 5.190553 2.588561 4.773361 5.436406 42 H 5.663584 2.948672 5.835055 4.871914 2.129250 43 H 2.453453 6.800073 11.076518 6.085717 6.612026 44 H 7.964289 5.984287 6.601138 4.685503 3.126342 45 H 4.431241 8.694222 12.634210 6.992561 8.053518 46 H 4.896653 7.408884 10.088989 3.905109 6.073951 47 H 6.782679 10.855071 14.494908 8.465828 9.770812 48 H 7.114429 9.877106 12.357456 6.183113 8.237952 6 7 8 9 10 6 N 0.000000 7 N 5.213094 0.000000 8 N 7.033710 2.254752 0.000000 9 N 7.611938 10.915099 12.999713 0.000000 10 C 3.206895 2.970213 4.412101 10.356037 0.000000 11 C 2.485935 4.469577 5.834518 10.039358 1.555973 12 C 3.571006 2.425990 3.601387 10.420234 1.547644 13 C 4.644549 3.296746 4.152449 11.784451 1.531774 14 C 2.988872 5.398838 6.897824 10.052176 2.545247 15 C 1.294842 4.943210 6.469111 8.866299 2.533186 16 C 5.509694 4.078768 4.235895 12.895693 2.562381 17 C 5.449962 3.631818 4.538669 12.153006 2.550180 18 C 1.380143 6.083464 7.831039 6.863173 4.398809 19 C 6.836038 4.971611 4.698559 14.188378 3.855020 20 C 6.787093 4.600477 4.974887 13.505616 3.841288 21 C 6.083305 2.198702 1.321114 12.468817 3.526577 22 C 2.314816 6.483319 7.928860 7.765402 4.756471 23 C 7.360231 5.164958 5.029494 14.439218 4.321650 24 C 2.458581 6.850488 8.760955 5.388362 5.516183 25 C 6.519695 1.322212 1.355002 12.063712 4.072447 26 C 3.738097 8.050890 9.873153 4.831486 6.807139 27 C 2.836758 6.661314 8.755062 4.834424 5.569617 28 C 4.875228 8.935782 10.846932 3.508623 7.909232 29 C 4.221024 7.702850 9.836891 3.510702 6.868935 30 C 5.067926 8.780000 10.830199 2.596129 7.935772 31 C 6.472266 9.935762 12.011265 1.157694 9.264849 32 H 3.327987 4.937056 5.915943 10.937989 2.141587 33 H 3.008531 2.718527 4.206220 9.440957 2.157502 34 H 3.970272 3.301667 3.915434 11.023368 2.200269 35 H 2.739502 5.327507 7.091157 9.251139 2.806114 36 H 4.027262 5.484903 6.791066 11.008442 2.765068 37 H 3.217679 6.406580 7.851032 10.085518 3.493782 38 H 3.787376 2.055965 4.156575 9.706762 1.936221 39 H 5.211045 3.592924 4.924906 11.439171 2.720074 40 H 7.578532 5.772105 5.174879 15.037606 4.716122 41 H 7.525448 5.219423 5.624998 13.909771 4.717124 42 H 6.380273 3.225976 2.153127 13.024875 3.915694 43 H 3.357116 7.312658 8.653743 7.729422 5.767005 44 H 7.255938 2.101732 2.149598 12.313111 4.910944 45 H 4.091180 8.450132 10.113814 5.636343 7.096495 46 H 2.460409 5.891425 8.048877 5.656001 4.780212 47 H 5.841282 9.895793 11.744350 3.485295 8.893037 48 H 4.856608 7.845344 10.043406 3.488460 7.200688 11 12 13 14 15 11 C 0.000000 12 C 2.543782 0.000000 13 C 2.520119 2.530772 0.000000 14 C 1.530700 3.899853 3.067490 0.000000 15 C 1.507032 2.880927 3.858390 2.488146 0.000000 16 C 3.170812 3.063852 1.393168 3.861039 4.489602 17 C 3.542048 3.664396 1.395378 3.579559 4.885478 18 C 3.669590 4.402628 5.874941 4.267565 2.215940 19 C 4.442745 4.372968 2.449242 4.874286 5.824142 20 C 4.716667 4.819867 2.436324 4.643609 6.140346 21 C 4.798482 2.529148 3.431824 6.005896 5.385173 22 C 3.914221 4.490107 6.155113 4.777223 2.434978 23 C 5.055262 5.077685 2.789879 5.174577 6.508722 24 C 4.936166 5.543199 7.011895 5.306583 3.583479 25 C 5.598137 3.471856 4.012338 6.513969 6.175630 26 C 6.157426 6.692848 8.310485 6.564219 4.720298 27 C 5.215019 5.784211 7.011167 5.353125 4.121119 28 C 7.350295 7.827158 9.413169 7.635871 5.970082 29 C 6.577833 7.063487 8.284000 6.618915 5.506853 30 C 7.530642 7.988495 9.401571 7.659490 6.298414 31 C 8.914321 9.324820 10.709421 8.971022 7.718787 32 H 1.095427 2.815059 2.635611 2.162003 2.117998 33 H 2.858119 1.092909 3.454328 4.178875 2.634373 34 H 2.720623 1.090055 2.898702 4.204903 3.016941 35 H 2.157480 4.159950 3.523237 1.090374 2.728714 36 H 2.170174 4.240170 2.699062 1.092432 3.442341 37 H 2.162923 4.697384 4.014279 1.092067 2.724395 38 H 3.225223 2.442727 2.695259 3.756867 3.746397 39 H 3.722595 3.918787 2.131554 3.558753 4.902915 40 H 5.163339 5.044055 3.425834 5.671161 6.474764 41 H 5.596462 5.740619 3.423491 5.335340 6.995425 42 H 4.941227 2.862461 3.749692 6.234049 5.516836 43 H 4.949645 5.348111 7.151069 5.826775 3.494795 44 H 6.458123 4.454799 4.800221 7.240649 7.035377 45 H 6.334765 6.870646 8.579566 6.860051 4.840716 46 H 4.564600 5.168941 6.155666 4.606827 3.715743 47 H 8.289877 8.739170 10.402988 8.606247 6.867272 48 H 7.048098 7.497288 8.533705 6.958217 6.144093 16 17 18 19 20 16 C 0.000000 17 C 2.372561 0.000000 18 C 6.625051 6.766178 0.000000 19 C 1.383683 2.788941 7.982969 0.000000 20 C 2.755074 1.391805 8.104760 2.427127 0.000000 21 C 3.395034 4.194945 6.845536 4.125351 4.815422 22 C 6.639810 7.243157 1.368151 7.994422 8.515083 23 C 2.362856 2.386720 8.612974 1.386830 1.385507 24 C 7.899691 7.743313 1.475003 9.248447 9.114728 25 C 4.527849 4.168179 7.366938 5.127611 4.801755 26 C 9.115747 9.104490 2.508685 10.478156 10.471453 27 C 8.083054 7.509197 2.482371 9.381922 8.883206 28 C 10.309411 10.096729 3.779165 11.663784 11.475758 29 C 9.405329 8.679537 3.761814 10.686165 10.041428 30 C 10.439418 9.907361 4.267068 11.758593 11.281672 31 C 11.792815 11.132537 5.705485 13.096808 12.495905 32 H 2.764105 3.831331 4.316123 3.979567 4.794494 33 H 4.122071 4.471979 3.633046 5.449166 5.724006 34 H 2.942782 4.213662 4.649230 4.232387 5.214250 35 H 4.573069 3.784630 4.058789 5.593263 4.949822 36 H 3.411265 2.946125 5.332195 4.186775 3.798866 37 H 4.591641 4.581272 4.295029 5.548328 5.534789 38 H 3.968061 2.869737 4.905320 5.021168 4.183334 39 H 3.353205 1.083703 6.545946 3.872586 2.150121 40 H 2.153771 3.871490 8.646209 1.082591 3.412143 41 H 3.838057 2.167693 8.870549 3.399053 1.083166 42 H 3.325381 4.698637 7.067366 3.990074 5.210306 43 H 7.553858 8.277715 2.212281 8.899482 9.537654 44 H 5.402645 4.688946 8.110936 5.874601 5.206446 45 H 9.241482 9.497655 2.735811 10.606311 10.838647 46 H 7.310341 6.540926 2.668070 8.564984 7.904646 47 H 11.247567 11.131501 4.656824 12.610518 12.508969 48 H 9.743447 8.762268 4.632226 10.969204 10.090109 21 22 23 24 25 21 C 0.000000 22 C 6.816216 0.000000 23 C 4.761844 8.816982 0.000000 24 C 7.901928 2.538130 9.764021 0.000000 25 C 2.088852 7.688409 5.225504 8.135906 0.000000 26 C 8.987915 3.027565 11.067971 1.400712 9.302925 27 C 8.057123 3.765447 9.706713 1.400388 7.941236 28 C 10.057662 4.409044 12.169346 2.421375 10.169138 29 C 9.232919 4.947529 10.940961 2.420737 8.935948 30 C 10.168227 5.206426 12.112116 2.792234 10.002289 31 C 11.427203 6.620795 13.389053 4.230669 11.116676 32 H 4.774321 4.233348 4.826714 5.696604 5.926494 33 H 3.249173 3.803926 6.104273 4.655717 3.886963 34 H 2.645464 4.416648 5.193266 5.935307 4.133636 35 H 6.317981 4.859656 5.718631 4.846681 6.505219 36 H 5.991546 5.799783 4.319049 6.367208 6.457991 37 H 6.878885 4.684618 5.937462 5.333830 7.534713 38 H 3.772054 5.614057 5.071833 5.602397 3.255135 39 H 4.692446 7.214029 3.374030 7.351995 4.258736 40 H 4.573064 8.508917 2.162244 9.975565 5.821327 41 H 5.655857 9.385052 2.140267 9.782893 5.322374 42 H 1.081179 6.835841 4.883314 8.238947 3.149779 43 H 7.533730 1.079754 9.785974 2.942334 8.472350 44 H 3.132770 8.540921 5.759851 8.751127 1.080327 45 H 9.140039 2.733173 11.313752 2.160949 9.677503 46 H 7.408038 4.024927 8.793144 2.144997 7.176254 47 H 10.935256 5.075477 13.165342 3.406415 11.108570 48 H 9.557975 5.889509 11.092570 3.405883 9.034171 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385766 2.790961 0.000000 29 C 2.789084 1.386844 2.426599 0.000000 30 C 2.407701 2.408872 1.399789 1.398859 0.000000 31 C 3.722213 3.724318 2.455732 2.456615 1.438435 32 H 6.808045 6.145236 8.076310 7.524034 8.389052 33 H 5.762636 4.920271 6.855519 6.162282 7.026968 34 H 6.969791 6.394872 8.198123 7.714201 8.525798 35 H 6.166310 4.641464 7.104171 5.823625 6.957288 36 H 7.644524 6.332901 8.698310 7.566221 8.664089 37 H 6.464960 5.533247 7.557016 6.773288 7.691347 38 H 6.942902 5.234850 7.799598 6.320796 7.528952 39 H 8.742885 6.938928 9.627180 8.017290 9.304914 40 H 11.147024 10.216012 12.381112 11.547082 12.564319 41 H 11.163820 9.421936 12.094901 10.501533 11.793955 42 H 9.255181 8.556851 10.405388 9.788037 10.647165 43 H 2.921830 4.302864 4.252747 5.302036 5.281021 44 H 9.924317 8.412263 10.689129 9.297025 10.401884 45 H 1.084786 3.403134 2.134889 3.873731 3.386861 46 H 3.392999 1.083765 3.874616 2.150903 3.396681 47 H 2.150291 3.875083 1.084168 3.406765 2.155004 48 H 3.873294 2.150973 3.406652 1.084246 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798173 0.000000 33 H 8.350939 3.339308 0.000000 34 H 9.903326 2.571755 1.783320 0.000000 35 H 8.205755 3.061772 4.243971 4.689982 0.000000 36 H 9.947345 2.508138 4.738785 4.530873 1.778305 37 H 9.003869 2.491079 4.902711 4.834338 1.775049 38 H 8.707103 4.038080 2.552134 3.501184 3.437447 39 H 10.461383 4.281555 4.512003 4.671589 3.441005 40 H 13.929025 4.518547 6.127583 4.698521 6.482467 41 H 12.944381 5.766869 6.579860 6.222699 5.499224 42 H 11.953316 4.682170 3.641848 2.538210 6.704426 43 H 6.623901 5.170873 4.620521 5.178586 5.922184 44 H 11.427340 6.866266 4.775804 5.185247 7.119981 45 H 4.588473 6.831175 5.977983 6.980327 6.622983 46 H 4.604587 5.578360 4.409092 5.890369 3.798759 47 H 2.671774 8.954771 7.755524 9.042021 8.119642 48 H 2.672732 8.058535 6.643693 8.252199 6.052294 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949034 4.793308 0.000000 39 H 3.060472 4.610939 2.410102 0.000000 40 H 5.014097 6.223927 5.995052 4.955109 0.000000 41 H 4.447160 6.218907 4.745737 2.505540 4.295541 42 H 6.216258 6.996332 4.582009 5.353033 4.200492 43 H 6.845482 5.663134 6.591567 8.268964 9.347223 44 H 7.142277 8.295269 3.773702 4.622853 6.596561 45 H 7.947704 6.665062 7.469061 9.248048 11.187264 46 H 5.511067 4.939229 4.308131 5.914359 9.450756 47 H 9.680773 8.463948 8.836187 10.687843 13.290804 48 H 7.818711 7.196027 6.408881 7.994728 11.886825 41 42 43 44 45 41 H 0.000000 42 H 6.136350 0.000000 43 H 10.426674 7.484628 0.000000 44 H 5.528963 4.165667 9.328055 0.000000 45 H 11.601984 9.284886 2.275597 10.378205 0.000000 46 H 8.398277 7.975211 4.768126 7.616438 4.293019 47 H 13.148802 11.236275 4.712206 11.638655 2.464165 48 H 10.446126 10.204418 6.321545 9.279936 4.957904 46 47 48 46 H 0.000000 47 H 4.958760 0.000000 48 H 2.488722 4.298266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891853 0.0619750 0.0599659 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2338361235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000010 0.000014 0.000004 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3501 807. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 819 244. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 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 0.000000282 -0.000005061 -0.000001644 2 9 0.000001077 -0.000001893 0.000000231 3 9 0.000000071 0.000001250 -0.000001286 4 8 0.000001481 -0.000000857 0.000000136 5 7 -0.000005777 -0.000001648 0.000001249 6 7 -0.000004512 -0.000001007 0.000002744 7 7 -0.000000048 0.000000452 0.000002670 8 7 0.000000933 -0.000004167 0.000004359 9 7 -0.000001488 -0.000003222 -0.000000023 10 6 0.000001952 0.000001983 -0.000001985 11 6 0.000000721 0.000000957 -0.000000795 12 6 0.000002095 -0.000000868 0.000000676 13 6 -0.000002534 -0.000002622 0.000002885 14 6 -0.000000540 0.000000538 -0.000003206 15 6 0.000000612 0.000002157 -0.000005498 16 6 0.000002272 -0.000001066 -0.000003219 17 6 -0.000001751 0.000001780 -0.000002999 18 6 0.000002936 -0.000001851 0.000001046 19 6 -0.000002295 -0.000000447 -0.000003162 20 6 0.000001404 0.000002046 -0.000001283 21 6 0.000000555 0.000001529 0.000004675 22 6 -0.000000519 -0.000000747 -0.000002147 23 6 -0.000000535 0.000000735 0.000001589 24 6 0.000001240 -0.000002363 0.000000416 25 6 0.000002299 0.000000235 0.000005537 26 6 0.000000633 0.000000614 -0.000001606 27 6 0.000001300 0.000002976 -0.000002521 28 6 -0.000002181 -0.000001706 0.000000310 29 6 -0.000000854 0.000000950 0.000000935 30 6 -0.000000219 -0.000003103 -0.000002086 31 6 0.000001393 0.000013102 0.000003381 32 1 -0.000000558 -0.000001329 -0.000001408 33 1 0.000000749 -0.000001303 0.000002600 34 1 -0.000001181 -0.000002096 0.000000689 35 1 0.000000226 0.000001915 -0.000002414 36 1 0.000000054 0.000001008 -0.000003451 37 1 0.000000213 0.000000726 -0.000004253 38 1 0.000000254 0.000001926 0.000001786 39 1 -0.000000255 0.000003213 0.000000765 40 1 0.000000558 -0.000001588 -0.000000804 41 1 -0.000000015 0.000003328 -0.000000388 42 1 -0.000000759 -0.000003555 0.000002197 43 1 0.000000781 -0.000003540 -0.000001035 44 1 -0.000000808 0.000000818 0.000005370 45 1 0.000000254 -0.000002341 0.000000326 46 1 0.000000377 0.000002077 -0.000000125 47 1 0.000000189 -0.000001247 0.000000421 48 1 -0.000000080 0.000003312 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013102 RMS 0.000002362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010028 RMS 0.000001088 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= -1.70D-09 DEPred=-2.85D-09 R= 5.96D-01 Trust test= 5.96D-01 RLast= 4.85D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00279 0.00373 0.00487 0.00745 0.00807 Eigenvalues --- 0.00906 0.01060 0.01285 0.01300 0.01505 Eigenvalues --- 0.01566 0.01722 0.01799 0.01985 0.02087 Eigenvalues --- 0.02096 0.02147 0.02154 0.02169 0.02183 Eigenvalues --- 0.02185 0.02191 0.02203 0.02207 0.02214 Eigenvalues --- 0.02236 0.02241 0.02272 0.02277 0.02288 Eigenvalues --- 0.02374 0.02436 0.02460 0.02496 0.02768 Eigenvalues --- 0.02988 0.03994 0.04878 0.04924 0.05186 Eigenvalues --- 0.05541 0.05648 0.05741 0.05824 0.06627 Eigenvalues --- 0.07180 0.08000 0.08305 0.09272 0.12478 Eigenvalues --- 0.14575 0.15515 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16015 0.16026 0.16097 0.16176 0.16944 Eigenvalues --- 0.17548 0.19040 0.20297 0.21945 0.22306 Eigenvalues --- 0.22651 0.22744 0.23446 0.24023 0.24071 Eigenvalues --- 0.24193 0.24433 0.24630 0.24941 0.24986 Eigenvalues --- 0.25014 0.25137 0.25895 0.25985 0.26864 Eigenvalues --- 0.28421 0.28742 0.29290 0.29921 0.31271 Eigenvalues --- 0.31553 0.32812 0.33157 0.33961 0.34460 Eigenvalues --- 0.34526 0.34568 0.34577 0.34868 0.35206 Eigenvalues --- 0.35431 0.35451 0.35481 0.35510 0.35608 Eigenvalues --- 0.35655 0.35698 0.35903 0.36085 0.36179 Eigenvalues --- 0.36746 0.39509 0.39969 0.41902 0.42558 Eigenvalues --- 0.42976 0.43866 0.44427 0.45786 0.45855 Eigenvalues --- 0.46639 0.46794 0.47312 0.47454 0.47589 Eigenvalues --- 0.47952 0.48762 0.49531 0.50034 0.52535 Eigenvalues --- 0.52908 0.53765 0.54991 0.56573 0.61021 Eigenvalues --- 0.62574 0.65908 1.29724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.67604749D-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= 2.79460714D-03 Quartic linear search produced a step of -0.28705. Iteration 1 RMS(Cart)= 0.00010858 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30012 0.00000 -0.00001 0.00002 0.00002 3.30014 R2 3.24380 0.00000 0.00000 -0.00001 -0.00001 3.24379 R3 2.55634 0.00000 0.00000 0.00000 0.00000 2.55634 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53005 R5 2.65658 0.00000 0.00000 -0.00001 -0.00001 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00001 -0.00001 2.54868 R8 2.73998 0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44690 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60809 0.00000 -0.00000 0.00001 0.00001 2.60810 R12 2.49862 -0.00000 0.00000 -0.00001 -0.00001 2.49861 R13 2.49654 -0.00000 -0.00000 0.00000 0.00000 2.49655 R14 2.56058 0.00000 -0.00000 0.00001 0.00001 2.56059 R15 2.18772 -0.00000 -0.00000 0.00000 0.00000 2.18773 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00001 -0.00001 2.92462 R18 2.89463 0.00000 0.00000 -0.00000 -0.00000 2.89463 R19 2.89260 0.00000 0.00000 -0.00001 -0.00001 2.89260 R20 2.84788 -0.00000 0.00000 -0.00001 -0.00000 2.84787 R21 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05990 0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63271 -0.00000 0.00000 -0.00001 -0.00001 2.63270 R25 2.63688 0.00000 -0.00000 0.00001 0.00001 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61478 0.00000 -0.00000 0.00001 0.00001 2.61479 R30 2.63013 -0.00000 0.00000 -0.00001 -0.00001 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 0.00000 0.00000 -0.00001 -0.00000 2.78735 R34 2.62073 -0.00000 0.00000 -0.00001 -0.00001 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00001 0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64635 0.00000 0.00000 -0.00001 -0.00001 2.64634 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61872 -0.00000 -0.00000 0.00001 0.00001 2.61873 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00001 -0.00001 2.64521 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 -0.00000 -0.00000 1.55959 A2 1.87715 0.00000 -0.00000 0.00001 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26530 0.00000 -0.00000 0.00002 0.00001 2.26531 A6 1.95178 0.00000 0.00000 0.00000 0.00000 1.95178 A7 1.79217 -0.00000 -0.00000 0.00001 0.00000 1.79217 A8 1.79097 0.00000 -0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00001 -0.00001 1.87125 A10 1.90137 0.00000 0.00000 0.00000 0.00001 1.90138 A11 1.93021 0.00000 0.00000 0.00000 0.00001 1.93022 A12 1.92148 -0.00000 -0.00000 -0.00000 -0.00001 1.92148 A13 1.90945 -0.00000 -0.00000 -0.00000 -0.00001 1.90945 A14 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 0.00001 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00001 -0.00001 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00001 -0.00001 1.91487 A20 1.88322 0.00000 -0.00000 0.00001 0.00001 1.88322 A21 1.92854 0.00000 -0.00000 0.00001 0.00001 1.92855 A22 1.90028 -0.00000 0.00000 -0.00001 -0.00000 1.90027 A23 1.87847 -0.00000 -0.00000 0.00000 -0.00000 1.87847 A24 1.89112 -0.00000 -0.00000 0.00001 0.00001 1.89112 A25 1.95280 -0.00000 0.00000 -0.00001 -0.00001 1.95279 A26 1.91212 0.00000 0.00000 -0.00001 -0.00001 1.91212 A27 2.13396 -0.00000 -0.00001 0.00003 0.00002 2.13398 A28 2.11412 0.00000 0.00001 -0.00002 -0.00001 2.11411 A29 2.03510 -0.00000 0.00000 -0.00001 -0.00001 2.03509 A30 1.91384 -0.00000 -0.00000 0.00001 0.00001 1.91384 A31 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A32 1.91958 0.00000 0.00000 -0.00000 -0.00000 1.91958 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00001 -0.00000 1.89971 A35 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98867 A37 2.11486 0.00000 0.00000 -0.00001 -0.00001 2.11485 A38 2.17966 0.00000 -0.00000 0.00002 0.00001 2.17967 A39 2.07464 -0.00000 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1.92175 A58 2.11117 0.00000 0.00000 -0.00002 -0.00001 2.11116 A59 2.25023 -0.00000 -0.00000 0.00000 0.00000 2.25023 A60 2.06729 0.00000 -0.00000 0.00001 0.00001 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00001 -0.00000 2.13285 A63 2.11968 -0.00000 -0.00000 0.00001 0.00001 2.11969 A64 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A65 2.08029 -0.00000 0.00000 -0.00001 -0.00001 2.08029 A66 2.00261 0.00000 0.00000 -0.00001 -0.00000 2.00260 A67 2.12437 0.00000 -0.00000 0.00001 0.00001 2.12438 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A71 2.07810 -0.00000 0.00000 -0.00001 -0.00001 2.07810 A72 2.10436 -0.00000 -0.00000 0.00001 0.00001 2.10437 A73 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.10422 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 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0.01509 D10 -1.02197 -0.00000 -0.00000 0.00002 0.00002 -1.02195 D11 1.05301 0.00000 -0.00000 0.00003 0.00003 1.05304 D12 3.12429 -0.00000 -0.00000 0.00002 0.00002 3.12431 D13 1.96261 0.00000 -0.00004 0.00022 0.00018 1.96279 D14 -2.24560 0.00000 -0.00004 0.00023 0.00019 -2.24541 D15 -0.17432 0.00000 -0.00004 0.00022 0.00018 -0.17413 D16 -0.02111 0.00000 -0.00002 0.00006 0.00004 -0.02107 D17 3.12595 -0.00000 0.00001 -0.00003 -0.00002 3.12593 D18 -3.01870 -0.00000 0.00002 -0.00012 -0.00010 -3.01880 D19 0.12836 -0.00000 0.00004 -0.00021 -0.00017 0.12819 D20 -0.00421 -0.00000 -0.00001 0.00001 0.00000 -0.00421 D21 3.13583 0.00000 0.00000 -0.00001 -0.00001 3.13583 D22 -0.00117 -0.00000 -0.00000 -0.00000 -0.00001 -0.00118 D23 -3.13418 -0.00000 0.00000 -0.00001 -0.00001 -3.13419 D24 -0.00473 -0.00000 -0.00001 0.00002 0.00001 -0.00472 D25 3.13134 0.00000 -0.00000 0.00002 0.00002 3.13136 D26 0.01680 -0.00000 0.00001 -0.00004 -0.00003 0.01676 D27 -3.13057 -0.00000 -0.00002 0.00005 0.00003 -3.13054 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3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13245 0.00000 0.00000 -0.00001 -0.00001 -3.13246 D102 0.02357 -0.00000 0.00000 -0.00002 -0.00002 0.02356 D103 0.00882 -0.00000 0.00000 -0.00001 -0.00001 0.00881 D104 -3.11834 -0.00000 0.00000 -0.00002 -0.00002 -3.11836 D105 3.13404 -0.00000 -0.00000 0.00001 0.00001 3.13404 D106 -0.00531 -0.00000 -0.00000 0.00001 0.00001 -0.00530 D107 -0.00724 0.00000 -0.00000 0.00001 0.00001 -0.00723 D108 3.13660 0.00000 -0.00000 0.00001 0.00001 3.13661 D109 -0.00449 0.00000 0.00000 0.00000 0.00001 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12284 0.00000 -0.00000 0.00002 0.00001 3.12285 D112 -0.01175 -0.00000 -0.00000 0.00001 0.00001 -0.01174 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D116 0.00048 0.00000 0.00000 -0.00001 -0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D118 -3.13968 -0.00000 -0.00000 -0.00000 -0.00001 -3.13969 D119 3.13314 0.00000 -0.00000 0.00001 0.00001 3.13315 D120 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00505 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14123 0.00000 0.00000 0.00000 0.00001 3.14124 D123 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D124 -0.00175 0.00000 0.00000 0.00000 0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000547 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-2.007470D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745242 -1.570133 2.611300 2 9 0 -3.549789 -0.898510 1.750532 3 9 0 -6.946853 -0.979056 -1.466098 4 8 0 -0.786288 0.289514 -1.237548 5 7 0 -2.181929 2.002431 0.774055 6 7 0 1.563652 -1.046320 0.241171 7 7 0 -1.975716 2.737059 -0.338057 8 7 0 -3.800929 3.472842 0.762451 9 7 0 8.679509 0.813733 -1.719997 10 6 0 -1.504196 -0.187897 -0.127160 11 6 0 -0.870543 -1.549376 0.280159 12 6 0 -1.370791 0.828655 1.032158 13 6 0 -2.977441 -0.400199 -0.488830 14 6 0 -0.778607 -2.495147 -0.919882 15 6 0 0.492571 -1.364264 0.895622 16 6 0 -3.933688 -0.750435 0.461869 17 6 0 -3.426266 -0.253532 -1.801893 18 6 0 2.660469 -0.940652 1.072218 19 6 0 -5.271365 -0.950409 0.169942 20 6 0 -4.760371 -0.446123 -2.148571 21 6 0 -3.280150 2.444234 1.407507 22 6 0 2.403987 -1.185882 2.393548 23 6 0 -5.659012 -0.791088 -1.152038 24 6 0 3.964035 -0.574778 0.487002 25 6 0 -2.970009 3.607759 -0.299346 26 6 0 5.149522 -0.668420 1.227165 27 6 0 4.019607 -0.123295 -0.837443 28 6 0 6.364339 -0.310195 0.664801 29 6 0 5.230603 0.235871 -1.410005 30 6 0 6.406811 0.144718 -0.658319 31 6 0 7.665813 0.515444 -1.247027 32 1 0 -1.528050 -1.981983 1.042064 33 1 0 -0.323306 1.131783 1.105226 34 1 0 -1.695387 0.405621 1.982894 35 1 0 -0.109856 -2.071983 -1.669961 36 1 0 -1.764774 -2.646820 -1.364718 37 1 0 -0.385411 -3.463360 -0.602754 38 1 0 -1.011359 1.229695 -1.350473 39 1 0 -2.700244 0.009739 -2.562150 40 1 0 -5.980379 -1.217396 0.943259 41 1 0 -5.106964 -0.333239 -3.168560 42 1 0 -3.647006 1.993255 2.319091 43 1 0 3.081709 -1.154035 3.233516 44 1 0 -3.092185 4.364571 -1.060539 45 1 0 5.129159 -1.036416 2.247420 46 1 0 3.099780 -0.057334 -1.406754 47 1 0 7.281105 -0.385607 1.238622 48 1 0 5.272549 0.587776 -2.434694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431623 0.000000 3 F 8.725988 4.679022 0.000000 4 O 4.540649 4.239925 6.293971 0.000000 5 N 4.970614 3.352612 6.050789 2.988051 0.000000 6 N 2.561579 5.333601 8.680322 3.081117 4.858830 7 N 5.886783 4.478535 6.308264 2.866060 1.348702 8 N 7.036868 4.488664 5.889199 4.818883 2.187100 9 N 9.348559 12.827006 15.730917 9.492570 11.207326 10 C 3.803907 2.866208 5.660495 1.405800 2.463543 11 C 2.836442 3.124737 6.347931 2.385802 3.818245 12 C 3.567277 2.871793 6.371936 2.404970 1.449935 13 C 4.983765 2.364453 4.128724 2.416079 2.828489 14 C 3.955630 4.166510 6.375276 2.802732 5.006689 15 C 1.746361 4.157940 7.814802 2.986783 4.301437 16 C 5.213861 1.352759 3.584479 3.725002 3.277864 17 C 6.213790 3.612614 3.610218 2.753701 3.643247 18 C 2.536358 6.247334 9.937059 4.327638 5.674456 19 C 6.522564 2.337687 2.341946 4.861518 4.316113 20 C 7.364206 4.107696 2.351699 4.143002 4.602773 21 C 5.811027 3.371099 5.781110 4.225930 1.342588 22 C 1.716538 5.995290 10.118195 5.053662 5.815387 23 C 7.468875 3.589607 1.338843 4.991839 4.858363 24 C 3.982964 7.626195 11.091687 5.127049 6.670628 25 C 7.006105 4.984437 6.181866 4.081619 2.085747 26 C 4.703892 8.718077 12.396469 6.498175 7.815940 27 C 4.970778 8.037060 11.017748 4.840157 6.750903 28 C 6.078697 9.990738 13.497257 7.423614 8.854314 29 C 6.288959 9.400590 12.238040 6.019601 7.926947 30 C 6.759031 10.296833 13.425190 7.217835 8.903328 31 C 8.193329 11.695057 14.690525 8.455125 10.162378 32 H 2.792844 2.400681 6.054764 3.302505 4.046596 33 H 3.272675 3.866355 7.412066 2.532263 2.078985 34 H 3.202369 2.278938 6.433566 3.348311 2.061022 35 H 4.394569 4.990987 6.926802 2.494235 5.183392 36 H 4.823707 3.993451 5.444783 3.097687 5.134579 37 H 3.897797 4.704221 7.068921 3.827235 5.915907 38 H 5.159489 4.537523 6.334196 0.973319 2.545776 39 H 6.413420 4.488416 4.495858 2.344371 3.920426 40 H 6.938354 2.580920 2.606891 5.831405 4.982383 41 H 8.317752 5.190548 2.588561 4.773350 5.436488 42 H 5.663476 2.948732 5.835348 4.871973 2.129242 43 H 2.453441 6.800095 11.076509 6.085691 6.611967 44 H 7.964230 5.984275 6.601309 4.685572 3.126341 45 H 4.431252 8.694254 12.634222 6.992539 8.053409 46 H 4.896649 7.408968 10.089001 3.905183 6.074127 47 H 6.782688 10.855108 14.494912 8.465815 9.770750 48 H 7.114432 9.877187 12.357465 6.183173 8.238117 6 7 8 9 10 6 N 0.000000 7 N 5.213117 0.000000 8 N 7.033725 2.254750 0.000000 9 N 7.611925 10.915254 12.999798 0.000000 10 C 3.206907 2.970214 4.412188 10.356073 0.000000 11 C 2.485938 4.469577 5.834590 10.039343 1.555973 12 C 3.571015 2.425990 3.601394 10.420323 1.547641 13 C 4.644556 3.296752 4.152624 11.784477 1.531773 14 C 2.988866 5.398848 6.897939 10.052106 2.545248 15 C 1.294840 4.943203 6.469117 8.866290 2.533180 16 C 5.509720 4.078744 4.236041 12.895733 2.562389 17 C 5.449946 3.631878 4.538953 12.153006 2.550175 18 C 1.380149 6.083472 7.830999 6.863176 4.398815 19 C 6.836061 4.971598 4.698766 14.188410 3.855030 20 C 6.787074 4.600534 4.975225 13.505603 3.841284 21 C 6.083316 2.198702 1.321115 12.468892 3.526660 22 C 2.314814 6.483280 7.928756 7.765429 4.756452 23 C 7.360235 5.164984 5.029795 14.439226 4.321657 24 C 2.458581 6.850520 8.760922 5.388368 5.516196 25 C 6.519716 1.322209 1.355006 12.063835 4.072500 26 C 3.738108 8.050852 9.873023 4.831496 6.807133 27 C 2.836741 6.661449 8.755150 4.834420 5.569657 28 C 4.875237 8.935770 10.846823 3.508631 7.909235 29 C 4.221010 7.702989 9.836977 3.510694 6.868973 30 C 5.067923 8.780066 10.830187 2.596131 7.935792 31 C 6.472265 9.935838 12.011260 1.157695 9.264872 32 H 3.327990 4.937053 5.916019 10.937974 2.141588 33 H 3.008544 2.718535 4.206175 9.441067 2.157505 34 H 3.970273 3.301666 3.915435 11.023449 2.200260 35 H 2.739533 5.327503 7.091244 9.251097 2.806101 36 H 4.027270 5.484950 6.791247 11.008392 2.765096 37 H 3.217630 6.406585 7.851143 10.085363 3.493784 38 H 3.787381 2.055995 4.156664 9.706828 1.936220 39 H 5.211015 3.593022 4.925197 11.439161 2.720068 40 H 7.578562 5.772072 5.175040 15.037645 4.716131 41 H 7.525415 5.219501 5.625373 13.909735 4.717115 42 H 6.380261 3.225971 2.153137 13.024918 3.915764 43 H 3.357116 7.312612 8.653604 7.729474 5.766983 44 H 7.255964 2.101733 2.149601 12.313250 4.910995 45 H 4.091206 8.450032 10.113605 5.636350 7.096479 46 H 2.460374 5.891638 8.049061 5.655993 4.780272 47 H 5.841294 9.895741 11.744183 3.485309 8.893029 48 H 4.856588 7.845550 10.043572 3.488442 7.200740 11 12 13 14 15 11 C 0.000000 12 C 2.543773 0.000000 13 C 2.520113 2.530772 0.000000 14 C 1.530697 3.899846 3.067488 0.000000 15 C 1.507030 2.880912 3.858382 2.488140 0.000000 16 C 3.170834 3.063853 1.393163 3.861061 4.489621 17 C 3.542015 3.664416 1.395381 3.579508 4.885447 18 C 3.669597 4.402625 5.874945 4.267570 2.215946 19 C 4.442763 4.372981 2.449244 4.874300 5.824160 20 C 4.716637 4.819891 2.436327 4.643556 6.140317 21 C 4.798546 2.529157 3.431986 6.005992 5.385175 22 C 3.914216 4.490066 6.155093 4.777227 2.434978 23 C 5.055258 5.077708 2.789886 5.174560 6.508718 24 C 4.936169 5.543211 7.011905 5.306580 3.583479 25 C 5.598180 3.471861 4.012441 6.514043 6.175631 26 C 6.157441 6.692813 8.310482 6.564256 4.720309 27 C 5.215008 5.784290 7.011197 5.353068 4.121105 28 C 7.350308 7.827143 9.413173 7.635896 5.970092 29 C 6.577822 7.063565 8.284029 6.618858 5.506841 30 C 7.530643 7.988528 9.401588 7.659474 6.298413 31 C 8.914323 9.324860 10.709441 8.971004 7.718786 32 H 1.095428 2.815052 2.635604 2.161997 2.118002 33 H 2.858114 1.092909 3.454333 4.178873 2.634358 34 H 2.720604 1.090054 2.898694 4.204884 3.016921 35 H 2.157483 4.159941 3.523206 1.090373 2.728735 36 H 2.170174 4.240184 2.699083 1.092432 3.442338 37 H 2.162920 4.697372 4.014293 1.092067 2.724369 38 H 3.225217 2.442735 2.695266 3.756864 3.746381 39 H 3.722549 3.918816 2.131560 3.558677 4.902870 40 H 5.163365 5.044059 3.425832 5.671188 6.474791 41 H 5.596420 5.740646 3.423493 5.335266 6.995382 42 H 4.941278 2.862455 3.749848 6.234133 5.516820 43 H 4.949637 5.348065 7.151044 5.826778 3.494794 44 H 6.458168 4.454804 4.800318 7.240729 7.035381 45 H 6.334798 6.870568 8.579557 6.860131 4.840743 46 H 4.564573 5.169069 6.155710 4.606719 3.715716 47 H 8.289895 8.739128 10.402984 8.606292 6.867286 48 H 7.048080 7.497403 8.533746 6.958130 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372553 0.000000 18 C 6.625075 6.766164 0.000000 19 C 1.383687 2.788936 7.982993 0.000000 20 C 2.755069 1.391802 8.104745 2.427122 0.000000 21 C 3.395180 4.195180 6.845497 4.125543 4.815694 22 C 6.639814 7.243124 1.368149 7.994429 8.515052 23 C 2.362857 2.386721 8.612981 1.386825 1.385509 24 C 7.899717 7.743305 1.475001 9.248472 9.114716 25 C 4.527911 4.168378 7.366920 5.127705 4.801977 26 C 9.115762 9.104474 2.508686 10.478173 10.471437 27 C 8.083095 7.509204 2.482365 9.381956 8.883203 28 C 10.309431 10.096719 3.779169 11.663806 11.475744 29 C 9.405368 8.679543 3.761812 10.686198 10.041422 30 C 10.439447 9.907359 4.267069 11.758619 11.281662 31 C 11.792846 11.132539 5.705488 13.096836 12.495897 32 H 2.764133 3.831299 4.316129 3.979591 4.794467 33 H 4.122076 4.472001 3.633041 5.449180 5.724030 34 H 2.942783 4.213672 4.649222 4.232402 5.214268 35 H 4.573061 3.784541 4.058836 5.593242 4.949726 36 H 3.411289 2.946100 5.332207 4.186786 3.798828 37 H 4.591694 4.581237 4.294994 5.548381 5.534758 38 H 3.968061 2.869759 4.905319 5.021171 4.183350 39 H 3.353200 1.083703 6.545923 3.872581 2.150113 40 H 2.153772 3.871484 8.646240 1.082591 3.412139 41 H 3.838052 2.167690 8.870521 3.399048 1.083165 42 H 3.325552 4.698860 7.067301 3.990306 5.210581 43 H 7.553855 8.277680 2.212281 8.899483 9.537621 44 H 5.402697 4.689146 8.110923 5.874684 5.206672 45 H 9.241492 9.497638 2.735819 10.606329 10.838634 46 H 7.310392 6.540941 2.668061 8.565023 7.904646 47 H 11.247579 11.131485 4.656828 12.610534 12.508952 48 H 9.743496 8.762284 4.632223 10.969242 10.090109 21 22 23 24 25 21 C 0.000000 22 C 6.816116 0.000000 23 C 4.762096 8.816973 0.000000 24 C 7.901897 2.538132 9.764030 0.000000 25 C 2.088858 7.688336 5.225674 8.135903 0.000000 26 C 8.987798 3.027569 11.067975 1.400710 9.302834 27 C 8.057200 3.765451 9.706729 1.400385 7.941350 28 C 10.057568 4.409056 12.169353 2.421379 10.169071 29 C 9.232993 4.947540 10.940974 2.420739 8.936064 30 C 10.168217 5.206437 12.112126 2.792238 10.002313 31 C 11.427200 6.620809 13.389064 4.230674 11.116709 32 H 4.774390 4.233345 4.826713 5.696606 5.926537 33 H 3.249127 3.803876 6.104296 4.655733 3.886941 34 H 2.645465 4.416604 5.193287 5.935312 4.133638 35 H 6.318053 4.859700 5.718573 4.846720 6.505270 36 H 5.991697 5.799782 4.319036 6.367219 6.458124 37 H 6.878977 4.684600 5.937476 5.333775 7.534781 38 H 3.772131 5.614026 5.071846 5.602408 3.255206 39 H 4.692680 7.213988 3.374027 7.351979 4.258967 40 H 4.573215 8.508933 2.162240 9.975595 5.821385 41 H 5.656147 9.385011 2.140268 9.782867 5.322633 42 H 1.081180 6.835714 4.883592 8.238889 3.149787 43 H 7.533598 1.079754 9.785961 2.942342 8.472254 44 H 3.132775 8.540852 5.760016 8.751131 1.080327 45 H 9.139850 2.733176 11.313759 2.160948 9.677339 46 H 7.408200 4.024927 8.793164 2.144993 7.176461 47 H 10.935110 5.075487 13.165345 3.406416 11.108450 48 H 9.558118 5.889519 11.092588 3.405884 9.034366 26 27 28 29 30 26 C 0.000000 27 C 2.415879 0.000000 28 C 1.385770 2.790956 0.000000 29 C 2.789082 1.386845 2.426595 0.000000 30 C 2.407700 2.408871 1.399785 1.398859 0.000000 31 C 3.722215 3.724321 2.455729 2.456618 1.438437 32 H 6.808060 6.145223 8.076324 7.524022 8.389052 33 H 5.762591 4.920374 6.855500 6.162382 7.027010 34 H 6.969754 6.394936 8.198106 7.714267 8.525825 35 H 6.166391 4.641437 7.104239 5.823596 6.957308 36 H 7.644567 6.332871 8.698347 7.566192 8.664092 37 H 6.464966 5.533110 7.557002 6.773152 7.691268 38 H 6.942875 5.234921 7.799584 6.320864 7.528978 39 H 8.742861 6.938927 9.627161 8.017288 9.304904 40 H 11.147048 10.216051 12.381140 11.547119 12.564351 41 H 11.163791 9.421915 12.094874 10.501509 11.793929 42 H 9.255038 8.556895 10.405267 9.788080 10.647127 43 H 2.921835 4.302881 4.252766 5.302063 5.281046 44 H 9.924229 8.412390 10.689064 9.297156 10.401917 45 H 1.084785 3.403128 2.134889 3.873727 3.386857 46 H 3.392992 1.083765 3.874613 2.150904 3.396680 47 H 2.150293 3.875077 1.084166 3.406760 2.154999 48 H 3.873290 2.150976 3.406645 1.084244 2.153685 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350988 3.339302 0.000000 34 H 9.903359 2.571735 1.783316 0.000000 35 H 8.205771 3.061773 4.243977 4.689966 0.000000 36 H 9.947348 2.508116 4.738807 4.530863 1.778304 37 H 9.003788 2.491089 4.902692 4.834318 1.775047 38 H 8.707134 4.038078 2.552148 3.501189 3.437421 39 H 10.461378 4.281513 4.512035 4.671604 3.440884 40 H 13.929058 4.518583 6.127589 4.698530 6.482460 41 H 12.944357 5.766830 6.579887 6.222720 5.499102 42 H 11.953285 4.682232 3.641783 2.538194 6.704486 43 H 6.623929 5.170865 4.620467 5.178536 5.922229 44 H 11.427383 6.866309 4.775787 5.185249 7.120036 45 H 4.588469 6.831209 5.977882 6.980249 6.623107 46 H 4.604590 5.578333 4.409259 5.890473 3.798664 47 H 2.671768 8.954790 7.755472 9.041980 8.119730 48 H 2.672732 8.058515 6.643838 8.252297 6.052225 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949076 4.793293 0.000000 39 H 3.060433 4.610868 2.410142 0.000000 40 H 5.014114 6.224000 5.995050 4.955103 0.000000 41 H 4.447104 6.218848 4.745754 2.505527 4.295538 42 H 6.216393 6.996416 4.582069 5.353244 4.200694 43 H 6.845478 5.663115 6.591535 8.268924 9.347232 44 H 7.142419 8.295342 3.773771 4.623096 6.596607 45 H 7.947783 6.665136 7.469006 9.248024 11.187289 46 H 5.510997 4.939027 4.308257 5.914365 9.450799 47 H 9.680826 8.463965 8.836151 10.687820 13.290827 48 H 7.818656 7.195848 6.408986 7.994736 11.886868 41 42 43 44 45 41 H 0.000000 42 H 6.136641 0.000000 43 H 10.426631 7.484465 0.000000 44 H 5.529241 4.165677 9.327963 0.000000 45 H 11.601961 9.284671 2.275581 10.378042 0.000000 46 H 8.398257 7.975335 4.768143 7.616662 4.293014 47 H 13.148773 11.236103 4.712219 11.638535 2.464163 48 H 10.446105 10.204524 6.321574 9.280155 4.957899 46 47 48 46 H 0.000000 47 H 4.958755 0.000000 48 H 2.488725 4.298258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891791 0.0619744 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2267799398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000007 -0.000003 -0.000004 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2828 2625. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1290 580. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 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 -0.000002385 -0.000004849 -0.000005002 2 9 0.000002020 -0.000001852 0.000000172 3 9 0.000000756 0.000000964 -0.000000831 4 8 0.000001986 0.000000406 -0.000001823 5 7 -0.000001589 0.000000088 0.000003998 6 7 -0.000002374 -0.000001309 0.000003604 7 7 0.000001889 -0.000001950 0.000000152 8 7 0.000003065 -0.000002316 0.000004285 9 7 -0.000003373 0.000005874 0.000004709 10 6 0.000000933 0.000000748 0.000000551 11 6 0.000000448 0.000000728 -0.000000787 12 6 0.000000725 0.000000203 0.000001715 13 6 -0.000002245 -0.000001818 -0.000003449 14 6 -0.000001175 -0.000001359 -0.000004804 15 6 0.000001917 0.000001248 0.000000072 16 6 -0.000000682 -0.000001379 0.000000484 17 6 -0.000000717 0.000001827 -0.000003186 18 6 -0.000001917 -0.000001536 -0.000001050 19 6 -0.000000138 -0.000000639 -0.000001516 20 6 -0.000000408 0.000001629 -0.000000643 21 6 -0.000001789 -0.000003155 -0.000000282 22 6 0.000002351 -0.000001205 -0.000000303 23 6 -0.000000455 0.000001830 -0.000001188 24 6 0.000002605 -0.000002084 0.000001578 25 6 -0.000002155 0.000000145 0.000009496 26 6 0.000004377 0.000000362 -0.000001923 27 6 0.000001151 0.000003916 -0.000007494 28 6 -0.000006465 -0.000002696 0.000004232 29 6 -0.000001544 0.000000885 0.000002884 30 6 0.000000482 0.000006123 -0.000001106 31 6 0.000002998 -0.000004732 -0.000005295 32 1 0.000000023 -0.000000760 -0.000001053 33 1 0.000001099 -0.000001827 0.000001961 34 1 -0.000001430 -0.000001718 0.000000980 35 1 0.000000560 0.000002371 -0.000002073 36 1 0.000000329 0.000001261 -0.000003160 37 1 -0.000000182 0.000001112 -0.000004285 38 1 -0.000000450 0.000002396 0.000001886 39 1 0.000000374 0.000003528 0.000001415 40 1 0.000000351 -0.000001759 -0.000000405 41 1 -0.000000120 0.000003429 -0.000000759 42 1 -0.000001185 -0.000001302 0.000002612 43 1 0.000001568 -0.000003398 -0.000001153 44 1 -0.000000695 0.000000824 0.000005441 45 1 0.000000120 -0.000002892 0.000000796 46 1 0.000001173 0.000001876 -0.000000005 47 1 0.000000787 -0.000001181 0.000001240 48 1 -0.000000616 0.000003942 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009496 RMS 0.000002501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008106 RMS 0.000001347 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= -5.87D-10 DEPred=-2.01D-09 R= 2.92D-01 Trust test= 2.92D-01 RLast= 5.72D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00238 0.00372 0.00493 0.00698 0.00768 Eigenvalues --- 0.00882 0.01045 0.01271 0.01317 0.01497 Eigenvalues --- 0.01555 0.01745 0.01800 0.02037 0.02089 Eigenvalues --- 0.02100 0.02148 0.02154 0.02177 0.02184 Eigenvalues --- 0.02186 0.02197 0.02206 0.02211 0.02214 Eigenvalues --- 0.02236 0.02248 0.02272 0.02278 0.02288 Eigenvalues --- 0.02397 0.02428 0.02495 0.02562 0.02771 Eigenvalues --- 0.03742 0.04103 0.04878 0.05138 0.05491 Eigenvalues --- 0.05649 0.05740 0.05815 0.06267 0.06644 Eigenvalues --- 0.07194 0.07965 0.08340 0.09262 0.12566 Eigenvalues --- 0.14579 0.15640 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16008 Eigenvalues --- 0.16026 0.16039 0.16166 0.16336 0.16934 Eigenvalues --- 0.17564 0.19258 0.20377 0.21940 0.22296 Eigenvalues --- 0.22640 0.23008 0.23455 0.24034 0.24083 Eigenvalues --- 0.24130 0.24427 0.24690 0.24951 0.24987 Eigenvalues --- 0.25019 0.25164 0.25884 0.26075 0.26975 Eigenvalues --- 0.28066 0.28989 0.29285 0.30212 0.30582 Eigenvalues --- 0.31622 0.32813 0.33701 0.34070 0.34470 Eigenvalues --- 0.34540 0.34567 0.34598 0.34881 0.35232 Eigenvalues --- 0.35433 0.35478 0.35515 0.35516 0.35609 Eigenvalues --- 0.35691 0.35873 0.35890 0.36105 0.36404 Eigenvalues --- 0.37020 0.39570 0.39969 0.41901 0.42580 Eigenvalues --- 0.42967 0.43861 0.44779 0.45819 0.46386 Eigenvalues --- 0.46666 0.46753 0.47335 0.47446 0.47593 Eigenvalues --- 0.47998 0.49243 0.49694 0.50666 0.52634 Eigenvalues --- 0.53205 0.53752 0.55385 0.56608 0.60788 Eigenvalues --- 0.63349 0.66104 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.53068564D-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: 0.88010 0.11990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30014 -0.00000 -0.00000 0.00000 -0.00000 3.30014 R2 3.24379 0.00000 0.00000 0.00000 0.00001 3.24379 R3 2.55634 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49861 0.00000 0.00000 -0.00000 0.00000 2.49861 R13 2.49655 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56059 -0.00000 -0.00000 -0.00000 -0.00000 2.56059 R15 2.18773 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89463 0.00000 0.00000 0.00001 0.00001 2.89464 R19 2.89260 0.00000 0.00000 0.00000 0.00001 2.89260 R20 2.84787 0.00000 0.00000 0.00000 0.00000 2.84787 R21 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64634 0.00001 0.00000 0.00001 0.00001 2.64635 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61873 -0.00001 -0.00000 -0.00000 -0.00001 2.61872 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64521 0.00001 0.00000 0.00000 0.00001 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55959 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26531 A6 1.95178 0.00000 -0.00000 0.00001 0.00001 1.95179 A7 1.79217 -0.00000 -0.00000 -0.00000 -0.00000 1.79217 A8 1.79098 0.00000 -0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90138 0.00000 -0.00000 0.00001 0.00001 1.90139 A11 1.93022 0.00000 -0.00000 0.00001 0.00001 1.93023 A12 1.92148 -0.00000 0.00000 -0.00001 -0.00001 1.92147 A13 1.90945 -0.00000 0.00000 -0.00001 -0.00001 1.90944 A14 1.92923 0.00000 -0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91487 0.00000 0.00000 0.00000 0.00000 1.91487 A20 1.88322 -0.00000 -0.00000 -0.00000 -0.00000 1.88322 A21 1.92855 0.00000 -0.00000 0.00000 0.00000 1.92855 A22 1.90027 0.00000 0.00000 0.00001 0.00001 1.90028 A23 1.87847 -0.00000 0.00000 -0.00001 -0.00001 1.87846 A24 1.89112 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95279 0.00000 0.00000 -0.00000 -0.00000 1.95279 A26 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A27 2.13398 -0.00001 -0.00000 -0.00001 -0.00001 2.13397 A28 2.11411 0.00000 0.00000 0.00001 0.00001 2.11412 A29 2.03509 0.00000 0.00000 0.00000 0.00000 2.03509 A30 1.91384 -0.00000 -0.00000 -0.00000 -0.00000 1.91384 A31 1.92922 0.00000 -0.00000 0.00000 0.00000 1.92923 A32 1.91958 0.00000 0.00000 0.00000 0.00000 1.91958 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98867 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 -0.00000 -0.00000 -0.00000 2.12723 A43 2.06031 -0.00000 -0.00000 -0.00000 -0.00000 2.06031 A44 2.09560 0.00000 0.00000 0.00000 0.00001 2.09561 A45 2.00296 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07423 A47 2.20597 -0.00000 -0.00000 0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A51 2.06805 -0.00000 -0.00000 0.00000 0.00000 2.06805 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13897 0.00000 0.00000 0.00000 0.00001 2.13898 A56 2.21766 -0.00000 -0.00000 -0.00000 -0.00000 2.21765 A57 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92175 A58 2.11116 0.00000 0.00000 0.00000 0.00001 2.11117 A59 2.25023 -0.00000 -0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 -0.00000 0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13285 0.00000 0.00000 0.00000 0.00000 2.13285 A63 2.11969 -0.00000 -0.00000 -0.00001 -0.00001 2.11968 A64 2.08321 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00260 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12438 -0.00000 -0.00000 0.00000 -0.00000 2.12438 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10437 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A77 2.09120 0.00000 -0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 0.00000 2.08920 A79 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A80 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A81 2.09855 0.00000 -0.00000 0.00000 0.00000 2.09855 A82 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A83 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A84 3.14079 -0.00000 -0.00000 -0.00001 -0.00002 3.14077 A85 3.14144 -0.00001 -0.00003 -0.00010 -0.00014 3.14130 D1 0.00643 0.00000 -0.00000 0.00003 0.00003 0.00646 D2 -3.13367 0.00000 -0.00000 0.00000 0.00000 -3.13367 D3 -0.00667 -0.00000 0.00000 -0.00003 -0.00003 -0.00670 D4 3.12561 -0.00000 -0.00000 -0.00000 -0.00000 3.12560 D5 -2.88322 0.00000 0.00000 0.00001 0.00001 -2.88321 D6 -0.80427 -0.00000 0.00000 0.00000 0.00001 -0.80427 D7 1.31942 0.00000 -0.00000 0.00002 0.00001 1.31944 D8 3.02896 0.00000 -0.00001 0.00005 0.00004 3.02899 D9 0.01509 0.00000 0.00000 0.00002 0.00003 0.01512 D10 -1.02195 -0.00000 -0.00000 -0.00001 -0.00002 -1.02197 D11 1.05304 0.00000 -0.00000 -0.00000 -0.00001 1.05303 D12 3.12431 -0.00000 -0.00000 -0.00001 -0.00001 3.12430 D13 1.96279 -0.00000 -0.00002 0.00002 -0.00000 1.96278 D14 -2.24541 0.00000 -0.00002 0.00003 0.00000 -2.24540 D15 -0.17413 -0.00000 -0.00002 0.00002 0.00000 -0.17413 D16 -0.02107 -0.00000 -0.00001 -0.00002 -0.00003 -0.02109 D17 3.12593 0.00000 0.00000 -0.00000 0.00000 3.12593 D18 -3.01880 -0.00000 0.00001 -0.00005 -0.00004 -3.01884 D19 0.12819 0.00000 0.00002 -0.00003 -0.00001 0.12818 D20 -0.00421 -0.00000 -0.00000 -0.00002 -0.00002 -0.00422 D21 3.13583 0.00000 0.00000 0.00001 0.00001 3.13584 D22 -0.00118 -0.00000 0.00000 -0.00001 -0.00000 -0.00118 D23 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D24 -0.00472 -0.00000 -0.00000 -0.00002 -0.00002 -0.00474 D25 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D26 0.01676 0.00000 0.00000 0.00001 0.00001 0.01678 D27 -3.13054 -0.00000 -0.00000 -0.00001 -0.00002 -3.13055 D28 -0.00737 -0.00000 -0.00000 0.00001 0.00000 -0.00736 D29 3.13985 -0.00000 -0.00000 -0.00001 -0.00001 3.13984 D30 -0.91055 -0.00000 0.00000 -0.00003 -0.00003 -0.91059 D31 1.23834 0.00000 0.00000 -0.00003 -0.00003 1.23831 D32 -2.99444 -0.00000 -0.00000 -0.00004 -0.00004 -2.99448 D33 -2.97651 -0.00000 0.00000 -0.00004 -0.00004 -2.97655 D34 -0.82761 -0.00000 0.00000 -0.00004 -0.00004 -0.82765 D35 1.22278 -0.00000 -0.00000 -0.00004 -0.00004 1.22274 D36 1.18330 -0.00000 0.00000 -0.00003 -0.00003 1.18327 D37 -2.95098 0.00000 0.00000 -0.00003 -0.00002 -2.95101 D38 -0.90059 0.00000 -0.00000 -0.00003 -0.00003 -0.90061 D39 1.29238 0.00000 -0.00000 -0.00001 -0.00001 1.29236 D40 -0.78816 -0.00000 -0.00000 -0.00002 -0.00002 -0.78818 D41 -2.89803 -0.00000 -0.00000 -0.00002 -0.00002 -2.89805 D42 -2.94348 0.00000 -0.00000 -0.00001 -0.00001 -2.94349 D43 1.25917 0.00000 0.00000 -0.00002 -0.00002 1.25915 D44 -0.85069 -0.00000 -0.00000 -0.00002 -0.00002 -0.85072 D45 -0.83192 -0.00000 0.00000 -0.00003 -0.00003 -0.83195 D46 -2.91246 -0.00000 0.00000 -0.00004 -0.00004 -2.91250 D47 1.26086 -0.00000 0.00000 -0.00004 -0.00004 1.26082 D48 -3.03594 -0.00000 -0.00000 -0.00003 -0.00003 -3.03597 D49 0.10907 -0.00000 -0.00001 -0.00004 -0.00004 0.10903 D50 1.18995 -0.00000 -0.00000 -0.00003 -0.00003 1.18992 D51 -1.94823 -0.00000 -0.00001 -0.00004 -0.00004 -1.94827 D52 -0.92874 0.00000 -0.00000 -0.00001 -0.00002 -0.92876 D53 2.21627 0.00000 -0.00001 -0.00002 -0.00003 2.21624 D54 1.10970 0.00000 0.00001 0.00001 0.00001 1.10971 D55 -0.99057 0.00000 0.00001 0.00001 0.00001 -0.99056 D56 -3.08501 0.00000 0.00001 0.00000 0.00001 -3.08500 D57 -1.05512 0.00000 0.00001 0.00001 0.00001 -1.05511 D58 3.12779 0.00000 0.00001 0.00001 0.00001 3.12780 D59 1.03335 -0.00000 0.00001 0.00000 0.00001 1.03336 D60 -3.12398 -0.00000 0.00001 0.00000 0.00001 -3.12397 D61 1.05894 -0.00000 0.00001 0.00000 0.00001 1.05895 D62 -1.03550 -0.00000 0.00001 0.00000 0.00001 -1.03550 D63 1.86259 0.00000 0.00000 0.00002 0.00003 1.86262 D64 -1.27734 0.00000 0.00000 -0.00000 -0.00000 -1.27734 D65 -2.26072 0.00000 0.00000 0.00002 0.00003 -2.26069 D66 0.88254 -0.00000 0.00000 -0.00001 -0.00000 0.88254 D67 -0.17249 0.00000 0.00000 0.00003 0.00003 -0.17245 D68 2.97077 0.00000 0.00000 -0.00000 0.00000 2.97077 D69 0.00870 0.00000 -0.00000 0.00000 0.00000 0.00870 D70 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13616 D72 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D73 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D74 0.00633 -0.00000 0.00000 -0.00001 -0.00001 0.00632 D75 0.00019 -0.00000 -0.00000 -0.00000 -0.00001 0.00018 D76 -3.13204 -0.00000 -0.00000 -0.00001 -0.00001 -3.13205 D77 3.13668 -0.00000 -0.00000 -0.00000 -0.00001 3.13667 D78 -0.00286 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D79 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D80 -3.13644 -0.00000 -0.00000 0.00000 -0.00000 -3.13644 D81 0.00172 0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13377 0.00000 0.00000 0.00001 0.00001 3.13378 D84 -0.00804 0.00000 0.00000 0.00001 0.00001 -0.00803 D85 0.00596 0.00000 -0.00000 0.00003 0.00003 0.00598 D86 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12537 D87 3.13821 0.00000 -0.00000 0.00003 0.00002 3.13823 D88 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00688 D89 -2.95263 -0.00000 0.00001 -0.00004 -0.00003 -2.95266 D90 0.18929 -0.00000 0.00001 -0.00003 -0.00002 0.18927 D91 0.19864 -0.00000 0.00001 -0.00004 -0.00002 0.19862 D92 -2.94262 -0.00000 0.00001 -0.00003 -0.00001 -2.94264 D93 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00308 -0.00000 -0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00108 0.00000 0.00000 0.00000 0.00001 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D101 -3.13246 0.00000 0.00000 0.00001 0.00001 -3.13245 D102 0.02356 0.00000 0.00000 0.00000 0.00000 0.02356 D103 0.00881 -0.00000 0.00000 -0.00000 -0.00000 0.00881 D104 -3.11836 -0.00000 0.00000 -0.00001 -0.00000 -3.11837 D105 3.13404 -0.00000 -0.00000 -0.00001 -0.00001 3.13404 D106 -0.00530 -0.00000 -0.00000 -0.00001 -0.00001 -0.00530 D107 -0.00723 0.00000 -0.00000 0.00000 0.00000 -0.00723 D108 3.13661 0.00000 -0.00000 0.00000 0.00000 3.13661 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12285 0.00000 -0.00000 0.00001 0.00000 3.12286 D112 -0.01174 0.00000 -0.00000 0.00000 0.00000 -0.01174 D113 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13969 0.00000 0.00000 -0.00000 -0.00000 -3.13969 D119 3.13315 0.00000 -0.00000 0.00000 0.00000 3.13315 D120 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00175 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.226491D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745260 -1.570128 2.611316 2 9 0 -3.549778 -0.898586 1.750504 3 9 0 -6.946836 -0.979108 -1.466139 4 8 0 -0.786267 0.289529 -1.237519 5 7 0 -2.181951 2.002439 0.774069 6 7 0 1.563646 -1.046313 0.241185 7 7 0 -1.975684 2.737088 -0.338021 8 7 0 -3.800915 3.472887 0.762449 9 7 0 8.679499 0.813801 -1.719988 10 6 0 -1.504199 -0.187886 -0.127148 11 6 0 -0.870548 -1.549361 0.280188 12 6 0 -1.370829 0.828657 1.032184 13 6 0 -2.977439 -0.400207 -0.488843 14 6 0 -0.778624 -2.495149 -0.919844 15 6 0 0.492568 -1.364244 0.895644 16 6 0 -3.933682 -0.750486 0.461844 17 6 0 -3.426262 -0.253504 -1.801904 18 6 0 2.660473 -0.940644 1.072218 19 6 0 -5.271353 -0.950476 0.169908 20 6 0 -4.760363 -0.446111 -2.148591 21 6 0 -3.280194 2.444240 1.407486 22 6 0 2.404002 -1.185854 2.393553 23 6 0 -5.659001 -0.791123 -1.152069 24 6 0 3.964038 -0.574786 0.486985 25 6 0 -2.969951 3.607818 -0.299310 26 6 0 5.149523 -0.668403 1.227154 27 6 0 4.019610 -0.123336 -0.837475 28 6 0 6.364337 -0.310191 0.664784 29 6 0 5.230604 0.235818 -1.410042 30 6 0 6.406811 0.144689 -0.658352 31 6 0 7.665812 0.515404 -1.247068 32 1 0 -1.528054 -1.981953 1.042103 33 1 0 -0.323344 1.131773 1.105301 34 1 0 -1.695472 0.405618 1.982902 35 1 0 -0.109865 -2.072000 -1.669925 36 1 0 -1.764791 -2.646816 -1.364682 37 1 0 -0.385440 -3.463363 -0.602706 38 1 0 -1.011335 1.229712 -1.350443 39 1 0 -2.700241 0.009814 -2.562146 40 1 0 -5.980363 -1.217499 0.943217 41 1 0 -5.106957 -0.333201 -3.168577 42 1 0 -3.647095 1.993250 2.319046 43 1 0 3.081735 -1.154004 3.233513 44 1 0 -3.092084 4.364656 -1.060483 45 1 0 5.129159 -1.036370 2.247422 46 1 0 3.099785 -0.057392 -1.406790 47 1 0 7.281102 -0.385583 1.238611 48 1 0 5.272550 0.587699 -2.434742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431627 0.000000 3 F 8.726011 4.679025 0.000000 4 O 4.540643 4.239917 6.293990 0.000000 5 N 4.970642 3.352659 6.050808 2.988056 0.000000 6 N 2.561574 5.333571 8.680309 3.081093 4.858843 7 N 5.886784 4.478597 6.308337 2.866069 1.348702 8 N 7.036904 4.488774 5.889285 4.818894 2.187097 9 N 9.348554 12.826995 15.730903 9.492543 11.207332 10 C 3.803926 2.866194 5.660496 1.405801 2.463547 11 C 2.836446 3.124678 6.347922 2.385803 3.818243 12 C 3.567304 2.871789 6.371929 2.404979 1.449934 13 C 4.983793 2.364451 4.128722 2.416089 2.828507 14 C 3.955626 4.166422 6.375237 2.802750 5.006692 15 C 1.746360 4.157907 7.814798 2.986766 4.301440 16 C 5.213879 1.352760 3.584478 3.725008 3.277902 17 C 6.213824 3.612616 3.610218 2.753723 3.643244 18 C 2.536359 6.247324 9.937057 4.327612 5.674478 19 C 6.522582 2.337691 2.341945 4.861529 4.316147 20 C 7.364239 4.107699 2.351699 4.143025 4.602776 21 C 5.811079 3.371175 5.781115 4.225932 1.342588 22 C 1.716541 5.995293 10.118208 5.053638 5.815403 23 C 7.468900 3.589610 1.338841 4.991858 4.858381 24 C 3.982967 7.626190 11.091679 5.127022 6.670659 25 C 7.006116 4.984537 6.181989 4.081636 2.085743 26 C 4.703887 8.718069 12.396462 6.498143 7.815958 27 C 4.970789 8.037057 11.017735 4.840139 6.750952 28 C 6.078689 9.990730 13.497244 7.423581 8.854335 29 C 6.288965 9.400588 12.238024 6.019584 7.926997 30 C 6.759031 10.296829 13.425175 7.217811 8.903365 31 C 8.193328 11.695053 14.690508 8.455102 10.162417 32 H 2.792845 2.400601 6.054764 3.302508 4.046579 33 H 3.272654 3.866332 7.412069 2.532287 2.078989 34 H 3.202444 2.278905 6.433519 3.348319 2.061014 35 H 4.394558 4.990916 6.926768 2.494256 5.183406 36 H 4.823709 3.993354 5.444734 3.097709 5.134574 37 H 3.897789 4.704117 7.068872 3.827251 5.915907 38 H 5.159483 4.537534 6.334228 0.973319 2.545781 39 H 6.413456 4.488414 4.495861 2.344392 3.920396 40 H 6.938365 2.580923 2.606893 5.831413 4.982424 41 H 8.317788 5.190552 2.588561 4.773378 5.436481 42 H 5.663556 2.948801 5.835309 4.871977 2.129245 43 H 2.453448 6.800113 11.076531 6.085668 6.611989 44 H 7.964231 5.984383 6.601475 4.685594 3.126338 45 H 4.431240 8.694244 12.634218 6.992503 8.053414 46 H 4.896666 7.408968 10.088987 3.905177 6.074190 47 H 6.782676 10.855099 14.494900 8.465780 9.770764 48 H 7.114442 9.877186 12.357446 6.183164 8.238176 6 7 8 9 10 6 N 0.000000 7 N 5.213104 0.000000 8 N 7.033733 2.254751 0.000000 9 N 7.611937 10.915209 12.999768 0.000000 10 C 3.206906 2.970224 4.412203 10.356072 0.000000 11 C 2.485937 4.469580 5.834603 10.039355 1.555973 12 C 3.571042 2.425988 3.601392 10.420354 1.547642 13 C 4.644551 3.296798 4.152673 11.784470 1.531776 14 C 2.988870 5.398867 6.897956 10.052137 2.545249 15 C 1.294838 4.943189 6.469124 8.866298 2.533180 16 C 5.509702 4.078812 4.236139 12.895724 2.562385 17 C 5.449949 3.631910 4.538971 12.152996 2.550184 18 C 1.380148 6.083455 7.831011 6.863175 4.398820 19 C 6.836043 4.971676 4.698876 14.188399 3.855028 20 C 6.787074 4.600583 4.975263 13.505591 3.841291 21 C 6.083338 2.198704 1.321112 12.468909 3.526662 22 C 2.314812 6.483256 7.928768 7.765417 4.756460 23 C 7.360225 5.165053 5.029875 14.439214 4.321659 24 C 2.458584 6.850506 8.760938 5.388365 5.516201 25 C 6.519707 1.322209 1.355005 12.063770 4.072521 26 C 3.738110 8.050821 9.873023 4.831491 6.807133 27 C 2.836750 6.661458 8.755180 4.834421 5.569668 28 C 4.875238 8.935741 10.846822 3.508628 7.909234 29 C 4.221018 7.702997 9.837005 3.510699 6.868983 30 C 5.067929 8.780055 10.830200 2.596130 7.935797 31 C 6.472271 9.935828 12.011273 1.157694 9.264877 32 H 3.327988 4.937049 5.916027 10.937986 2.141587 33 H 3.008569 2.718536 4.206170 9.441109 2.157510 34 H 3.970331 3.301659 3.915423 11.023521 2.200260 35 H 2.739528 5.327529 7.091266 9.251122 2.806103 36 H 4.027271 5.484973 6.791263 11.008419 2.765092 37 H 3.217642 6.406600 7.851158 10.085414 3.493785 38 H 3.787360 2.056003 4.156669 9.706792 1.936220 39 H 5.211028 3.593012 4.925168 11.439148 2.720077 40 H 7.578538 5.772156 5.175171 15.037633 4.716125 41 H 7.525421 5.219540 5.625390 13.909723 4.717125 42 H 6.380304 3.225975 2.153133 13.024969 3.915766 43 H 3.357114 7.312587 8.653620 7.729449 5.766994 44 H 7.255946 2.101733 2.149598 12.313151 4.911021 45 H 4.091206 8.449988 10.113593 5.636345 7.096475 46 H 2.460388 5.891669 8.049107 5.655995 4.780291 47 H 5.841294 9.895702 11.744173 3.485304 8.893025 48 H 4.856599 7.845572 10.043610 3.488452 7.200754 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520110 2.530775 0.000000 14 C 1.530700 3.899847 3.067463 0.000000 15 C 1.507030 2.880921 3.858383 2.488147 0.000000 16 C 3.170802 3.063853 1.393162 3.860997 4.489607 17 C 3.542037 3.664415 1.395383 3.579524 4.885462 18 C 3.669599 4.402661 5.874950 4.267573 2.215948 19 C 4.442737 4.372977 2.449243 4.874238 5.824147 20 C 4.716650 4.819886 2.436327 4.643557 6.140327 21 C 4.798546 2.529157 3.431997 6.005987 5.385189 22 C 3.914221 4.490092 6.155108 4.777234 2.434981 23 C 5.055251 5.077703 2.789885 5.174525 6.508717 24 C 4.936171 5.543258 7.011906 5.306581 3.583483 25 C 5.598196 3.471859 4.012510 6.514075 6.175625 26 C 6.157442 6.692847 8.310481 6.564262 4.720310 27 C 5.215013 5.784354 7.011198 5.353067 4.121114 28 C 7.350308 7.827180 9.413168 7.635901 5.970092 29 C 6.577827 7.063629 8.284027 6.618859 5.506848 30 C 7.530646 7.988580 9.401585 7.659478 6.298417 31 C 8.914326 9.324913 10.709437 8.971009 7.718790 32 H 1.095429 2.815021 2.635609 2.162003 2.118001 33 H 2.858098 1.092910 3.454342 4.178882 2.634344 34 H 2.720602 1.090055 2.898675 4.204877 3.016962 35 H 2.157482 4.159956 3.523184 1.090374 2.728733 36 H 2.170178 4.240175 2.699049 1.092432 3.442344 37 H 2.162923 4.697371 4.014269 1.092067 2.724381 38 H 3.225217 2.442743 2.695284 3.756881 3.746363 39 H 3.722589 3.918807 2.131558 3.558737 4.902895 40 H 5.163327 5.044053 3.425831 5.671109 6.474769 41 H 5.596444 5.740641 3.423494 5.335287 6.995401 42 H 4.941280 2.862460 3.749842 6.234121 5.516851 43 H 4.949645 5.348095 7.151066 5.826785 3.494799 44 H 6.458190 4.454802 4.800399 7.240773 7.035372 45 H 6.334798 6.870588 8.579556 6.860140 4.840742 46 H 4.564582 5.169146 6.155712 4.606715 3.715729 47 H 8.289894 8.739159 10.402979 8.606298 6.867284 48 H 7.048087 7.497475 8.533745 6.958130 6.144085 16 17 18 19 20 16 C 0.000000 17 C 2.372556 0.000000 18 C 6.625073 6.766172 0.000000 19 C 1.383687 2.788938 7.982990 0.000000 20 C 2.755071 1.391803 8.104750 2.427124 0.000000 21 C 3.395226 4.195158 6.845536 4.125581 4.815674 22 C 6.639825 7.243143 1.368149 7.994441 8.515070 23 C 2.362857 2.386722 8.612981 1.386826 1.385510 24 C 7.899714 7.743305 1.475003 9.248467 9.114713 25 C 4.528018 4.168431 7.366903 5.127832 4.802058 26 C 9.115758 9.104473 2.508684 10.478168 10.471433 27 C 8.083093 7.509200 2.482373 9.381950 8.883194 28 C 10.309424 10.096712 3.779165 11.663797 11.475735 29 C 9.405365 8.679535 3.761816 10.686190 10.041410 30 C 10.439443 9.907351 4.267068 11.758611 11.281651 31 C 11.792842 11.132528 5.705487 13.096827 12.495883 32 H 2.764101 3.831332 4.316131 3.979567 4.794492 33 H 4.122072 4.472017 3.633066 5.449176 5.724043 34 H 2.942750 4.213649 4.649303 4.232360 5.214234 35 H 4.573009 3.784553 4.058828 5.593189 4.949724 36 H 3.411210 2.946115 5.332210 4.186707 3.798824 37 H 4.591621 4.581253 4.295005 5.548305 5.534756 38 H 3.968083 2.869778 4.905293 5.021200 4.183377 39 H 3.353200 1.083702 6.545932 3.872582 2.150116 40 H 2.153771 3.871487 8.646233 1.082591 3.412142 41 H 3.838054 2.167691 8.870530 3.399049 1.083166 42 H 3.325571 4.698819 7.067370 3.990306 5.210531 43 H 7.553877 8.277703 2.212279 8.899505 9.537645 44 H 5.402818 4.689219 8.110890 5.874837 5.206786 45 H 9.241488 9.497640 2.735815 10.606324 10.838634 46 H 7.310391 6.540938 2.668072 8.565018 7.904638 47 H 11.247572 11.131479 4.656822 12.610526 12.508944 48 H 9.743493 8.762274 4.632229 10.969234 10.090094 21 22 23 24 25 21 C 0.000000 22 C 6.816157 0.000000 23 C 4.762102 8.816987 0.000000 24 C 7.901945 2.538133 9.764025 0.000000 25 C 2.088855 7.688314 5.225789 8.135886 0.000000 26 C 8.987836 3.027562 11.067970 1.400710 9.302796 27 C 8.057260 3.765458 9.706720 1.400389 7.941353 28 C 10.057608 4.409046 12.169343 2.421375 10.169031 29 C 9.233054 4.947542 10.940962 2.420740 8.936063 30 C 10.168269 5.206434 12.112115 2.792236 10.002292 31 C 11.427253 6.620804 13.389051 4.230672 11.116687 32 H 4.774377 4.233350 4.826716 5.696609 5.926549 33 H 3.249130 3.803867 6.104300 4.655782 3.886934 34 H 2.645454 4.416684 5.193245 5.935403 4.133627 35 H 6.318059 4.859694 5.718543 4.846709 6.505306 36 H 5.991679 5.799791 4.318990 6.367217 6.458163 37 H 6.878972 4.684613 5.937433 5.333785 7.534809 38 H 3.772131 5.613999 5.071876 5.602382 3.255218 39 H 4.692628 7.214006 3.374030 7.351978 4.258967 40 H 4.573270 8.508940 2.162243 9.975588 5.821524 41 H 5.656112 9.385032 2.140269 9.782865 5.322698 42 H 1.081180 6.835790 4.883558 8.238969 3.149784 43 H 7.533649 1.079754 9.785984 2.942341 8.472230 44 H 3.132771 8.540813 5.760165 8.751092 1.080326 45 H 9.139877 2.733163 11.313757 2.160950 9.677288 46 H 7.408268 4.024941 8.793155 2.144997 7.176487 47 H 10.935144 5.075473 13.165336 3.406413 11.108399 48 H 9.558184 5.889524 11.092574 3.405886 9.034379 26 27 28 29 30 26 C 0.000000 27 C 2.415884 0.000000 28 C 1.385767 2.790957 0.000000 29 C 2.789085 1.386843 2.426598 0.000000 30 C 2.407701 2.408870 1.399788 1.398859 0.000000 31 C 3.722215 3.724318 2.455732 2.456617 1.438437 32 H 6.808061 6.145230 8.076323 7.524028 8.389055 33 H 5.762617 4.920459 6.855537 6.162469 7.027075 34 H 6.969837 6.395035 8.198191 7.714365 8.525919 35 H 6.166386 4.641424 7.104233 5.823587 6.957302 36 H 7.644571 6.332865 8.698348 7.566187 8.664091 37 H 6.464983 5.533115 7.557018 6.773159 7.691282 38 H 6.942839 5.234909 7.799549 6.320853 7.528954 39 H 8.742859 6.938920 9.627152 8.017277 9.304893 40 H 11.147040 10.216042 12.381129 11.547110 12.564341 41 H 11.163790 9.421906 12.094866 10.501496 11.793917 42 H 9.255113 8.556981 10.405344 9.788167 10.647211 43 H 2.921820 4.302886 4.252748 5.302061 5.281036 44 H 9.924165 8.412371 10.688996 9.297131 10.401867 45 H 1.084786 3.403134 2.134888 3.873732 3.386860 46 H 3.392996 1.083765 3.874613 2.150901 3.396678 47 H 2.150289 3.875079 1.084168 3.406764 2.155003 48 H 3.873295 2.150975 3.406650 1.084246 2.153687 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.351057 3.339253 0.000000 34 H 9.903454 2.571696 1.783317 0.000000 35 H 8.205767 3.061775 4.244009 4.689977 0.000000 36 H 9.947348 2.508127 4.738810 4.530836 1.778305 37 H 9.003802 2.491093 4.902695 4.834311 1.775047 38 H 8.707112 4.038077 2.552175 3.501194 3.437443 39 H 10.461363 4.281562 4.512051 4.671583 3.440939 40 H 13.929049 4.518542 6.127579 4.698484 6.482394 41 H 12.944341 5.766867 6.579904 6.222686 5.499120 42 H 11.953370 4.682217 3.641791 2.538189 6.704487 43 H 6.623918 5.170874 4.620457 5.178625 5.922223 44 H 11.427330 6.866331 4.775780 5.185239 7.120083 45 H 4.588472 6.831209 5.977882 6.980321 6.623104 46 H 4.604586 5.578343 4.409367 5.890575 3.798649 47 H 2.671775 8.954789 7.755497 9.042059 8.119727 48 H 2.672732 8.058523 6.643940 8.252397 6.052217 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949097 4.793309 0.000000 39 H 3.060502 4.610930 2.410141 0.000000 40 H 5.014020 6.223902 5.995078 4.955106 0.000000 41 H 4.447126 6.218870 4.745781 2.505534 4.295541 42 H 6.216360 6.996403 4.582071 5.353185 4.200710 43 H 6.845488 5.663128 6.591508 8.268941 9.347252 44 H 7.142477 8.295382 3.773787 4.623113 6.596774 45 H 7.947791 6.665158 7.468964 9.248025 11.187281 46 H 5.510987 4.939026 4.308261 5.914361 9.450792 47 H 9.680830 8.463985 8.836112 10.687811 13.290816 48 H 7.818650 7.195854 6.408985 7.994722 11.886859 41 42 43 44 45 41 H 0.000000 42 H 6.136578 0.000000 43 H 10.426656 7.484558 0.000000 44 H 5.529343 4.165672 9.327918 0.000000 45 H 11.601965 9.284738 2.275556 10.377965 0.000000 46 H 8.398249 7.975423 4.768154 7.616671 4.293021 47 H 13.148766 11.236176 4.712195 11.638453 2.464159 48 H 10.446088 10.204614 6.321575 9.280145 4.957905 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488722 4.298265 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891748 0.0619744 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231272380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000006 -0.000004 -0.000005 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2479. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 1533 404. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 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 -0.000002065 -0.000001963 -0.000003393 2 9 0.000000234 -0.000002175 -0.000000394 3 9 -0.000000041 0.000001014 -0.000001071 4 8 -0.000000397 0.000001182 -0.000000863 5 7 -0.000001751 -0.000002509 0.000002168 6 7 -0.000000275 0.000000376 0.000000951 7 7 0.000002184 0.000000569 0.000003190 8 7 0.000001174 -0.000001316 0.000003143 9 7 -0.000001281 0.000001650 0.000001659 10 6 0.000000644 -0.000000632 0.000001562 11 6 0.000000113 -0.000000013 -0.000001294 12 6 -0.000000175 -0.000000817 0.000001099 13 6 -0.000000829 0.000000095 -0.000003581 14 6 -0.000000326 -0.000000263 -0.000003672 15 6 0.000001932 -0.000002009 -0.000000165 16 6 -0.000000275 -0.000000944 0.000000793 17 6 0.000000146 0.000002072 -0.000000958 18 6 -0.000002165 -0.000000496 -0.000001751 19 6 -0.000000364 -0.000000738 -0.000001365 20 6 -0.000000552 0.000001941 -0.000000432 21 6 0.000001438 -0.000002189 0.000002387 22 6 0.000001826 -0.000003969 -0.000000487 23 6 0.000000847 0.000001428 -0.000000881 24 6 0.000000814 -0.000000569 0.000000099 25 6 -0.000003136 -0.000000098 0.000006054 26 6 0.000002349 -0.000000176 -0.000001095 27 6 0.000000081 0.000002312 -0.000003176 28 6 -0.000003038 -0.000001600 0.000001692 29 6 -0.000000185 0.000001193 0.000001872 30 6 0.000000718 0.000001490 -0.000001393 31 6 0.000000633 0.000003570 0.000000173 32 1 0.000000493 -0.000001058 -0.000001877 33 1 0.000000203 -0.000001241 0.000001497 34 1 -0.000000436 -0.000002422 0.000000689 35 1 0.000000429 0.000002253 -0.000002268 36 1 0.000000314 0.000001439 -0.000002942 37 1 0.000000109 0.000000872 -0.000004118 38 1 -0.000000006 0.000001927 0.000001952 39 1 0.000000444 0.000003027 0.000000653 40 1 0.000000286 -0.000001694 -0.000000844 41 1 0.000000005 0.000003371 -0.000000475 42 1 -0.000000851 -0.000002011 0.000002558 43 1 0.000000653 -0.000003643 -0.000001251 44 1 -0.000000518 0.000001027 0.000005303 45 1 0.000000103 -0.000002488 -0.000000372 46 1 0.000000499 0.000001874 0.000000116 47 1 0.000000398 -0.000001098 0.000000357 48 1 -0.000000402 0.000003448 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002446 RMS 0.000000530 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.22D-09 DEPred=-1.23D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.44D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00275 0.00374 0.00498 0.00602 0.00759 Eigenvalues --- 0.00888 0.01041 0.01295 0.01336 0.01495 Eigenvalues --- 0.01586 0.01779 0.01804 0.02085 0.02092 Eigenvalues --- 0.02101 0.02148 0.02154 0.02177 0.02184 Eigenvalues --- 0.02185 0.02196 0.02208 0.02209 0.02214 Eigenvalues --- 0.02237 0.02251 0.02272 0.02279 0.02291 Eigenvalues --- 0.02416 0.02493 0.02508 0.02615 0.02777 Eigenvalues --- 0.03971 0.04843 0.04903 0.05199 0.05538 Eigenvalues --- 0.05650 0.05741 0.05849 0.06617 0.06835 Eigenvalues --- 0.07201 0.08045 0.08358 0.09270 0.12562 Eigenvalues --- 0.14642 0.15723 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16030 0.16060 0.16093 0.16222 0.16943 Eigenvalues --- 0.17537 0.19213 0.20375 0.21959 0.22306 Eigenvalues --- 0.22646 0.23190 0.23485 0.24055 0.24101 Eigenvalues --- 0.24159 0.24479 0.24710 0.24960 0.25008 Eigenvalues --- 0.25078 0.25168 0.25915 0.26017 0.27012 Eigenvalues --- 0.28426 0.29166 0.29304 0.29972 0.31057 Eigenvalues --- 0.31588 0.32977 0.33562 0.34039 0.34477 Eigenvalues --- 0.34525 0.34569 0.34579 0.34889 0.35241 Eigenvalues --- 0.35428 0.35474 0.35492 0.35520 0.35605 Eigenvalues --- 0.35651 0.35713 0.35895 0.36083 0.36253 Eigenvalues --- 0.36863 0.39642 0.39945 0.41895 0.42540 Eigenvalues --- 0.43018 0.43930 0.45066 0.45810 0.46330 Eigenvalues --- 0.46620 0.46829 0.47339 0.47456 0.47606 Eigenvalues --- 0.48014 0.48513 0.49557 0.50263 0.52598 Eigenvalues --- 0.52908 0.53749 0.55067 0.56597 0.61211 Eigenvalues --- 0.62992 0.65384 1.29636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.39266399D-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= 2.74509992D-03 Quartic linear search produced a step of -0.00759. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30014 -0.00000 0.00000 -0.00000 -0.00000 3.30014 R2 3.24379 0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44688 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49861 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56059 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89260 0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84787 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05990 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 -0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 -0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61824 R37 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64635 0.00000 -0.00000 0.00001 0.00001 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 -0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26532 A6 1.95179 0.00000 -0.00000 0.00000 0.00000 1.95179 A7 1.79217 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 -0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93023 -0.00000 -0.00000 -0.00000 -0.00000 1.93023 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A19 1.91487 0.00000 -0.00000 0.00000 0.00000 1.91488 A20 1.88322 -0.00000 0.00000 -0.00000 -0.00000 1.88322 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95279 0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A27 2.13397 -0.00000 0.00000 -0.00001 -0.00001 2.13396 A28 2.11412 0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03509 0.00000 -0.00000 0.00000 0.00000 2.03510 A30 1.91384 -0.00000 0.00000 -0.00000 -0.00000 1.91384 A31 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92923 A32 1.91958 0.00000 -0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 -0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 -0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06031 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09561 0.00000 -0.00000 0.00001 0.00001 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07423 0.00000 -0.00000 0.00000 0.00000 2.07423 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A51 2.06805 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 -0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13898 0.00000 -0.00000 0.00001 0.00001 2.13898 A56 2.21765 -0.00000 0.00000 -0.00001 -0.00001 2.21765 A57 1.92175 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 0.00000 -0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25022 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13285 0.00000 -0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 -0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 -0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 -0.00000 0.00000 0.00000 2.00261 A67 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 -0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 -0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 -0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 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0.00000 0.00002 0.00002 -1.27732 D65 -2.26069 -0.00000 -0.00000 0.00002 0.00001 -2.26068 D66 0.88254 0.00000 0.00000 0.00002 0.00002 0.88256 D67 -0.17245 0.00000 -0.00000 0.00002 0.00002 -0.17244 D68 2.97077 0.00000 -0.00000 0.00003 0.00003 2.97080 D69 0.00870 0.00000 -0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13616 0.00000 -0.00000 0.00001 0.00001 -3.13615 D72 -0.00270 0.00000 -0.00000 0.00001 0.00001 -0.00269 D73 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D74 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00001 -0.00001 0.00018 D76 -3.13205 -0.00000 0.00000 -0.00001 -0.00001 -3.13206 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D79 0.00310 -0.00000 0.00000 -0.00001 -0.00001 0.00309 D80 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 0.00000 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0.00000 3.14049 D101 -3.13245 -0.00000 -0.00000 0.00000 0.00000 -3.13245 D102 0.02356 -0.00000 -0.00000 -0.00000 -0.00000 0.02356 D103 0.00881 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 0.00000 -0.00000 -0.00000 -3.11837 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00723 0.00000 -0.00000 0.00000 0.00000 -0.00723 D108 3.13661 -0.00000 -0.00000 0.00000 0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12286 0.00000 -0.00000 0.00000 0.00000 3.12286 D112 -0.01174 -0.00000 -0.00000 0.00000 0.00000 -0.01174 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D119 3.13315 -0.00000 -0.00000 0.00000 0.00000 3.13315 D120 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.219241D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570161 2.611311 2 9 0 -3.549760 -0.898611 1.750505 3 9 0 -6.946849 -0.979106 -1.466106 4 8 0 -0.786277 0.289514 -1.237535 5 7 0 -2.181940 2.002433 0.774044 6 7 0 1.563638 -1.046306 0.241190 7 7 0 -1.975656 2.737079 -0.338044 8 7 0 -3.800863 3.472925 0.762435 9 7 0 8.679489 0.813838 -1.719969 10 6 0 -1.504201 -0.187898 -0.127158 11 6 0 -0.870551 -1.549373 0.280183 12 6 0 -1.370829 0.828647 1.032171 13 6 0 -2.977444 -0.400216 -0.488846 14 6 0 -0.778630 -2.495164 -0.919850 15 6 0 0.492565 -1.364257 0.895642 16 6 0 -3.933677 -0.750501 0.461849 17 6 0 -3.426280 -0.253495 -1.801902 18 6 0 2.660468 -0.940653 1.072219 19 6 0 -5.271352 -0.950489 0.169924 20 6 0 -4.760385 -0.446098 -2.148576 21 6 0 -3.280167 2.444264 1.407468 22 6 0 2.404006 -1.185907 2.393548 23 6 0 -5.659012 -0.791121 -1.152047 24 6 0 3.964032 -0.574783 0.486986 25 6 0 -2.969907 3.607829 -0.299330 26 6 0 5.149513 -0.668379 1.227165 27 6 0 4.019606 -0.123342 -0.837480 28 6 0 6.364324 -0.310157 0.664800 29 6 0 5.230599 0.235820 -1.410041 30 6 0 6.406802 0.144714 -0.658341 31 6 0 7.665801 0.515443 -1.247053 32 1 0 -1.528057 -1.981961 1.042102 33 1 0 -0.323341 1.131756 1.105295 34 1 0 -1.695484 0.405615 1.982888 35 1 0 -0.109867 -2.072016 -1.669928 36 1 0 -1.764796 -2.646828 -1.364689 37 1 0 -0.385450 -3.463380 -0.602712 38 1 0 -1.011329 1.229702 -1.350447 39 1 0 -2.700264 0.009839 -2.562143 40 1 0 -5.980351 -1.217521 0.943240 41 1 0 -5.106991 -0.333174 -3.168557 42 1 0 -3.647076 1.993293 2.319034 43 1 0 3.081748 -1.154085 3.233503 44 1 0 -3.092028 4.364670 -1.060502 45 1 0 5.129147 -1.036335 2.247438 46 1 0 3.099785 -0.057414 -1.406802 47 1 0 7.281085 -0.385533 1.238637 48 1 0 5.272546 0.587695 -2.434743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431606 0.000000 3 F 8.726005 4.679026 0.000000 4 O 4.540661 4.239913 6.293988 0.000000 5 N 4.970660 3.352680 6.050802 2.988047 0.000000 6 N 2.561571 5.333543 8.680309 3.081094 4.858817 7 N 5.886797 4.478624 6.308352 2.866057 1.348702 8 N 7.036921 4.488837 5.889329 4.818892 2.187096 9 N 9.348555 12.826971 15.730910 9.492544 11.207297 10 C 3.803935 2.866189 5.660495 1.405801 2.463543 11 C 2.836446 3.124659 6.347923 2.385807 3.818242 12 C 3.567321 2.871788 6.371920 2.404981 1.449933 13 C 4.983799 2.364453 4.128719 2.416087 2.828506 14 C 3.955624 4.166406 6.375245 2.802751 5.006690 15 C 1.746359 4.157885 7.814798 2.986777 4.301438 16 C 5.213871 1.352761 3.584477 3.725005 3.277910 17 C 6.213838 3.612619 3.610218 2.753722 3.643225 18 C 2.536359 6.247301 9.937057 4.327623 5.674468 19 C 6.522572 2.337692 2.341945 4.861527 4.316153 20 C 7.364247 4.107702 2.351699 4.143025 4.602759 21 C 5.811100 3.371226 5.781129 4.225930 1.342588 22 C 1.716543 5.995279 10.118211 5.053666 5.815429 23 C 7.468897 3.589611 1.338841 4.991856 4.858374 24 C 3.982969 7.626166 11.091680 5.127028 6.670639 25 C 7.006130 4.984582 6.182023 4.081628 2.085742 26 C 4.703886 8.718041 12.396460 6.498146 7.815930 27 C 4.970795 8.037039 11.017741 4.840145 6.750934 28 C 6.078686 9.990700 13.497243 7.423582 8.854301 29 C 6.288969 9.400569 12.238032 6.019588 7.926973 30 C 6.759032 10.296805 13.425180 7.217813 8.903333 31 C 8.193329 11.695029 14.690513 8.455102 10.162381 32 H 2.792840 2.400576 6.054761 3.302511 4.046580 33 H 3.272665 3.866324 7.412065 2.532299 2.078990 34 H 3.202472 2.278891 6.433494 3.348323 2.061012 35 H 4.394553 4.990902 6.926782 2.494256 5.183399 36 H 4.823708 3.993344 5.444745 3.097704 5.134571 37 H 3.897784 4.704097 7.068877 3.827254 5.915907 38 H 5.159491 4.537537 6.334240 0.973320 2.545763 39 H 6.413474 4.488414 4.495864 2.344387 3.920362 40 H 6.938344 2.580921 2.606897 5.831410 4.982435 41 H 8.317801 5.190555 2.588560 4.773380 5.436459 42 H 5.663587 2.948864 5.835318 4.871983 2.129248 43 H 2.453453 6.800106 11.076538 6.085702 6.612031 44 H 7.964244 5.984431 6.601523 4.685588 3.126337 45 H 4.431238 8.694213 12.634214 6.992507 8.053385 46 H 4.896676 7.408957 10.088998 3.905187 6.074182 47 H 6.782670 10.855066 14.494897 8.465780 9.770725 48 H 7.114447 9.877170 12.357457 6.183167 8.238154 6 7 8 9 10 6 N 0.000000 7 N 5.213072 0.000000 8 N 7.033706 2.254751 0.000000 9 N 7.611939 10.915158 12.999702 0.000000 10 C 3.206896 2.970224 4.412216 10.356065 0.000000 11 C 2.485936 4.469579 5.834619 10.039355 1.555974 12 C 3.571022 2.425988 3.601393 10.420335 1.547642 13 C 4.644547 3.296808 4.152704 11.784468 1.531778 14 C 2.988883 5.398864 6.897975 10.052149 2.545249 15 C 1.294836 4.943182 6.469127 8.866299 2.533183 16 C 5.509688 4.078834 4.236192 12.895714 2.562382 17 C 5.449959 3.631903 4.538980 12.153006 2.550188 18 C 1.380147 6.083436 7.830992 6.863174 4.398820 19 C 6.836033 4.971700 4.698936 14.188393 3.855026 20 C 6.787083 4.600582 4.975280 13.505604 3.841293 21 C 6.083316 2.198704 1.321111 12.468862 3.526671 22 C 2.314811 6.483274 7.928786 7.765416 4.756476 23 C 7.360224 5.165066 5.029915 14.439218 4.321658 24 C 2.458585 6.850474 8.760902 5.388363 5.516197 25 C 6.519675 1.322210 1.355003 12.063707 4.072527 26 C 3.738111 8.050780 9.872973 4.831490 6.807126 27 C 2.836753 6.661427 8.755147 4.834419 5.569665 28 C 4.875238 8.935692 10.846763 3.508629 7.909224 29 C 4.221021 7.702960 9.836961 3.510698 6.868979 30 C 5.067931 8.780008 10.830144 2.596129 7.935790 31 C 6.472273 9.935776 12.011208 1.157693 9.264869 32 H 3.327986 4.937052 5.916049 10.937985 2.141588 33 H 3.008541 2.718536 4.206161 9.441087 2.157512 34 H 3.970323 3.301657 3.915420 11.023514 2.200259 35 H 2.739538 5.327521 7.091277 9.251132 2.806102 36 H 4.027281 5.484972 6.791289 11.008430 2.765092 37 H 3.217664 6.406598 7.851178 10.085434 3.493786 38 H 3.787344 2.055985 4.156660 9.706773 1.936220 39 H 5.211044 3.592981 4.925150 11.439163 2.720077 40 H 7.578520 5.772186 5.175243 15.037620 4.716121 41 H 7.525438 5.219532 5.625394 13.909747 4.717129 42 H 6.380293 3.225976 2.153128 13.024932 3.915783 43 H 3.357113 7.312621 8.653654 7.729444 5.767017 44 H 7.255914 2.101734 2.149595 12.313079 4.911028 45 H 4.091209 8.449947 10.113543 5.636345 7.096469 46 H 2.460393 5.891650 8.049088 5.655992 4.780294 47 H 5.841294 9.895649 11.744106 3.485308 8.893014 48 H 4.856601 7.845536 10.043568 3.488453 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520112 2.530774 0.000000 14 C 1.530702 3.899847 3.067467 0.000000 15 C 1.507031 2.880921 3.858386 2.488151 0.000000 16 C 3.170794 3.063849 1.393163 3.860992 4.489598 17 C 3.542051 3.664407 1.395383 3.579546 4.885476 18 C 3.669599 4.402656 5.874951 4.267579 2.215948 19 C 4.442731 4.372971 2.449243 4.874236 5.824140 20 C 4.716661 4.819877 2.436326 4.643578 6.140339 21 C 4.798558 2.529158 3.432014 6.006001 5.385193 22 C 3.914224 4.490117 6.155121 4.777230 2.434983 23 C 5.055253 5.077693 2.789882 5.174534 6.508718 24 C 4.936172 5.543247 7.011905 5.306589 3.583484 25 C 5.598202 3.471858 4.012531 6.514082 6.175622 26 C 6.157443 6.692830 8.310478 6.564274 4.720310 27 C 5.215014 5.784346 7.011199 5.353073 4.121117 28 C 7.350306 7.827159 9.413163 7.635912 5.970090 29 C 6.577828 7.063618 8.284028 6.618867 5.506850 30 C 7.530646 7.988563 9.401583 7.659489 6.298417 31 C 8.914327 9.324893 10.709434 8.971021 7.718791 32 H 1.095429 2.815020 2.635610 2.162006 2.117999 33 H 2.858094 1.092910 3.454344 4.178881 2.634338 34 H 2.720606 1.090055 2.898665 4.204882 3.016971 35 H 2.157482 4.159953 3.523190 1.090374 2.728735 36 H 2.170181 4.240174 2.699052 1.092432 3.442348 37 H 2.162926 4.697373 4.014271 1.092066 2.724388 38 H 3.225218 2.442735 2.695292 3.756885 3.746363 39 H 3.722608 3.918794 2.131557 3.558770 4.902915 40 H 5.163315 5.044047 3.425830 5.671101 6.474754 41 H 5.596460 5.740632 3.423494 5.335316 6.995418 42 H 4.941303 2.862466 3.749864 6.234147 5.516866 43 H 4.949649 5.348133 7.151085 5.826779 3.494801 44 H 6.458197 4.454803 4.800424 7.240782 7.035369 45 H 6.334800 6.870569 8.579553 6.860155 4.840742 46 H 4.564585 5.169147 6.155719 4.606718 3.715735 47 H 8.289893 8.739134 10.402972 8.606312 6.867281 48 H 7.048087 7.497465 8.533746 6.958136 6.144087 16 17 18 19 20 16 C 0.000000 17 C 2.372559 0.000000 18 C 6.625063 6.766185 0.000000 19 C 1.383687 2.788940 7.982982 0.000000 20 C 2.755073 1.391802 8.104761 2.427126 0.000000 21 C 3.395261 4.195153 6.845524 4.125613 4.815671 22 C 6.639824 7.243164 1.368149 7.994438 8.515087 23 C 2.362857 2.386722 8.612982 1.386826 1.385511 24 C 7.899703 7.743316 1.475004 9.248459 9.114724 25 C 4.528056 4.168432 7.366882 5.127876 4.802067 26 C 9.115744 9.104483 2.508682 10.478157 10.471443 27 C 8.083087 7.509212 2.482378 9.381947 8.883208 28 C 10.309409 10.096720 3.779162 11.663784 11.475744 29 C 9.405358 8.679548 3.761818 10.686187 10.041425 30 C 10.439432 9.907361 4.267069 11.758604 11.281663 31 C 11.792830 11.132537 5.705488 13.096820 12.495895 32 H 2.764090 3.831344 4.316129 3.979558 4.794501 33 H 4.122068 4.472018 3.633055 5.449172 5.724042 34 H 2.942732 4.213634 4.649310 4.232338 5.214214 35 H 4.573007 3.784578 4.058830 5.593192 4.949750 36 H 3.411208 2.946138 5.332215 4.186709 3.798847 37 H 4.591613 4.581274 4.295015 5.548299 5.534776 38 H 3.968090 2.869786 4.905287 5.021210 4.183388 39 H 3.353200 1.083702 6.545951 3.872585 2.150119 40 H 2.153769 3.871489 8.646216 1.082591 3.412146 41 H 3.838056 2.167691 8.870548 3.399051 1.083166 42 H 3.325610 4.698820 7.067368 3.990337 5.210530 43 H 7.553882 8.277729 2.212279 8.899508 9.537666 44 H 5.402861 4.689227 8.110867 5.874889 5.206804 45 H 9.241472 9.497649 2.735813 10.606310 10.838642 46 H 7.310391 6.540954 2.668081 8.565021 7.904655 47 H 11.247554 11.131486 4.656818 12.610511 12.508951 48 H 9.743488 8.762287 4.632233 10.969234 10.090110 21 22 23 24 25 21 C 0.000000 22 C 6.816181 0.000000 23 C 4.762115 8.816993 0.000000 24 C 7.901921 2.538135 9.764026 0.000000 25 C 2.088853 7.688331 5.225818 8.135850 0.000000 26 C 8.987801 3.027555 11.067968 1.400711 9.302748 27 C 8.057238 3.765467 9.706725 1.400392 7.941318 28 C 10.057564 4.409038 12.169341 2.421373 10.168973 29 C 9.233024 4.947547 10.940969 2.420740 8.936018 30 C 10.168228 5.206433 12.112118 2.792235 10.002236 31 C 11.427206 6.620804 13.389054 4.230671 11.116623 32 H 4.774395 4.233347 4.826715 5.696608 5.926561 33 H 3.249124 3.803889 6.104296 4.655765 3.886930 34 H 2.645452 4.416719 5.193221 5.935405 4.133624 35 H 6.318066 4.859689 5.718557 4.846714 6.505306 36 H 5.991696 5.799789 4.319002 6.367224 6.458175 37 H 6.878988 4.684605 5.937440 5.333800 7.534816 38 H 3.772119 5.614016 5.071887 5.602370 3.255206 39 H 4.692604 7.214032 3.374032 7.351994 4.258940 40 H 4.573311 8.508927 2.162246 9.975572 5.821577 41 H 5.656099 9.385054 2.140270 9.782884 5.322696 42 H 1.081180 6.835821 4.883569 8.238955 3.149780 43 H 7.533690 1.079755 9.785994 2.942341 8.472264 44 H 3.132768 8.540829 5.760206 8.751051 1.080326 45 H 9.139841 2.733151 11.313753 2.160953 9.677240 46 H 7.408259 4.024955 8.793165 2.145001 7.176466 47 H 10.935094 5.075461 13.165332 3.406411 11.108335 48 H 9.558156 5.889531 11.092583 3.405887 9.034336 26 27 28 29 30 26 C 0.000000 27 C 2.415888 0.000000 28 C 1.385764 2.790958 0.000000 29 C 2.789087 1.386841 2.426599 0.000000 30 C 2.407702 2.408869 1.399790 1.398859 0.000000 31 C 3.722216 3.724317 2.455735 2.456615 1.438436 32 H 6.808060 6.145230 8.076321 7.524028 8.389055 33 H 5.762592 4.920450 6.855509 6.162456 7.027054 34 H 6.969833 6.395039 8.198182 7.714365 8.525914 35 H 6.166395 4.641427 7.104241 5.823593 6.957311 36 H 7.644582 6.332869 8.698359 7.566193 8.664101 37 H 6.465005 5.533126 7.557039 6.773173 7.691302 38 H 6.942821 5.234899 7.799528 6.320841 7.528936 39 H 8.742874 6.938937 9.627165 8.017294 9.304908 40 H 11.147020 10.216033 12.381108 11.547101 12.564327 41 H 11.163808 9.421927 12.094884 10.501519 11.793939 42 H 9.255088 8.556970 10.405311 9.788147 10.647181 43 H 2.921807 4.302895 4.252735 5.302065 5.281033 44 H 9.924112 8.412332 10.688932 9.297080 10.401804 45 H 1.084787 3.403140 2.134886 3.873735 3.386861 46 H 3.393000 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406767 2.155007 48 H 3.873297 2.150973 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.351034 3.339246 0.000000 34 H 9.903446 2.571698 1.783319 0.000000 35 H 8.205777 3.061777 4.244006 4.689979 0.000000 36 H 9.947359 2.508134 4.738809 4.530837 1.778305 37 H 9.003824 2.491097 4.902695 4.834319 1.775046 38 H 8.707091 4.038077 2.552174 3.501186 3.437447 39 H 10.461377 4.281579 4.512047 4.671566 3.440977 40 H 13.929035 4.518525 6.127571 4.698459 6.482391 41 H 12.944363 5.766881 6.579904 6.222666 5.499155 42 H 11.953334 4.682247 3.641788 2.538193 6.704505 43 H 6.623914 5.170872 4.620494 5.178673 5.922215 44 H 11.427258 6.866343 4.775777 5.185236 7.120085 45 H 4.588473 6.831209 5.977854 6.980316 6.623116 46 H 4.604583 5.578345 4.409370 5.890586 3.798647 47 H 2.671782 8.954785 7.755464 9.042047 8.119738 48 H 2.672732 8.058523 6.643931 8.252398 6.052221 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949101 4.793313 0.000000 39 H 3.060535 4.610964 2.410140 0.000000 40 H 5.014017 6.223887 5.995088 4.955108 0.000000 41 H 4.447156 6.218899 4.745793 2.505540 4.295545 42 H 6.216390 6.996433 4.582065 5.353170 4.200750 43 H 6.845483 5.663113 6.591533 8.268972 9.347244 44 H 7.142491 8.295391 3.773778 4.623090 6.596837 45 H 7.947805 6.665184 7.468946 9.248040 11.187257 46 H 5.510988 4.939031 4.308260 5.914381 9.450790 47 H 9.680843 8.464010 8.836089 10.687824 13.290792 48 H 7.818654 7.195865 6.408975 7.994739 11.886853 41 42 43 44 45 41 H 0.000000 42 H 6.136567 0.000000 43 H 10.426683 7.484605 0.000000 44 H 5.529350 4.165666 9.327950 0.000000 45 H 11.601981 9.284711 2.275529 10.377912 0.000000 46 H 8.398273 7.975424 4.768170 7.616646 4.293026 47 H 13.148784 11.236136 4.712174 11.638382 2.464154 48 H 10.446113 10.204595 6.321583 9.280096 4.957909 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488719 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891733 0.0619747 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2223196747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3439 3144. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000261 -0.000004134 -0.000002839 2 9 -0.000000330 -0.000002233 -0.000001068 3 9 -0.000000391 0.000001121 -0.000001148 4 8 0.000000147 0.000001118 -0.000000046 5 7 -0.000000879 -0.000001051 0.000002949 6 7 0.000001636 0.000000157 -0.000001391 7 7 -0.000000002 0.000000513 0.000003080 8 7 -0.000000693 -0.000001884 0.000002177 9 7 0.000000136 0.000002646 0.000000940 10 6 0.000000019 -0.000001188 0.000000832 11 6 -0.000000437 0.000000233 -0.000001790 12 6 -0.000000198 -0.000001330 0.000001217 13 6 -0.000000214 0.000000525 -0.000002474 14 6 0.000000331 0.000000736 -0.000002900 15 6 -0.000000270 -0.000000689 0.000000253 16 6 -0.000000259 -0.000001140 0.000000096 17 6 0.000000502 0.000001968 0.000000454 18 6 -0.000000859 -0.000001975 -0.000001851 19 6 -0.000000003 -0.000000624 -0.000000827 20 6 -0.000000741 0.000001947 -0.000000079 21 6 0.000001885 -0.000002720 0.000004086 22 6 0.000000532 -0.000001633 -0.000000586 23 6 0.000001140 0.000001129 -0.000001274 24 6 -0.000000153 -0.000000217 -0.000000892 25 6 -0.000000942 0.000001607 0.000005079 26 6 0.000000288 -0.000000845 -0.000000728 27 6 -0.000000612 0.000000865 0.000000389 28 6 -0.000000360 -0.000000555 0.000000128 29 6 0.000000467 0.000002018 0.000000925 30 6 0.000000528 0.000001272 -0.000000143 31 6 -0.000000420 0.000002054 0.000001072 32 1 0.000000425 -0.000001210 -0.000002344 33 1 -0.000000167 -0.000001231 0.000001396 34 1 0.000000019 -0.000002561 0.000000488 35 1 0.000000213 0.000002081 -0.000002271 36 1 0.000000236 0.000001630 -0.000002864 37 1 0.000000229 0.000000652 -0.000003908 38 1 0.000000029 0.000001697 0.000001634 39 1 0.000000154 0.000002641 0.000000273 40 1 0.000000080 -0.000001595 -0.000001300 41 1 0.000000006 0.000003302 -0.000000259 42 1 -0.000000460 -0.000002659 0.000002494 43 1 -0.000000189 -0.000003405 -0.000001360 44 1 -0.000000278 0.000000973 0.000005068 45 1 0.000000094 -0.000002171 -0.000001219 46 1 0.000000047 0.000001872 0.000000143 47 1 0.000000104 -0.000000942 -0.000000350 48 1 -0.000000128 0.000003236 0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005079 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001033 RMS 0.000000284 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= -1.52D-10 DEPred=-2.22D-10 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00282 0.00374 0.00491 0.00568 0.00756 Eigenvalues --- 0.00886 0.01023 0.01290 0.01359 0.01493 Eigenvalues --- 0.01588 0.01805 0.01842 0.02089 0.02098 Eigenvalues --- 0.02146 0.02154 0.02166 0.02182 0.02184 Eigenvalues --- 0.02195 0.02207 0.02208 0.02209 0.02234 Eigenvalues --- 0.02240 0.02254 0.02272 0.02279 0.02289 Eigenvalues --- 0.02414 0.02490 0.02507 0.02768 0.03517 Eigenvalues --- 0.04032 0.04822 0.04893 0.05216 0.05539 Eigenvalues --- 0.05645 0.05744 0.05886 0.06575 0.06802 Eigenvalues --- 0.07231 0.08125 0.08351 0.09273 0.12579 Eigenvalues --- 0.14641 0.15235 0.15789 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16015 0.16033 0.16118 0.16184 0.16973 Eigenvalues --- 0.17554 0.19067 0.20464 0.21947 0.22338 Eigenvalues --- 0.22686 0.22893 0.23477 0.24052 0.24123 Eigenvalues --- 0.24178 0.24463 0.24689 0.24935 0.25002 Eigenvalues --- 0.25052 0.25305 0.25872 0.26176 0.27144 Eigenvalues --- 0.28438 0.28842 0.29277 0.30303 0.31198 Eigenvalues --- 0.31557 0.32693 0.33480 0.34038 0.34482 Eigenvalues --- 0.34556 0.34573 0.34587 0.34869 0.35208 Eigenvalues --- 0.35421 0.35467 0.35483 0.35519 0.35576 Eigenvalues --- 0.35618 0.35697 0.35897 0.36127 0.36237 Eigenvalues --- 0.36910 0.39700 0.40251 0.41935 0.42541 Eigenvalues --- 0.43023 0.44138 0.44640 0.45852 0.45986 Eigenvalues --- 0.46609 0.46817 0.47445 0.47481 0.47559 Eigenvalues --- 0.47979 0.48679 0.49763 0.50799 0.52250 Eigenvalues --- 0.52877 0.53910 0.54863 0.56656 0.61196 Eigenvalues --- 0.64044 0.66109 1.29720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.62389555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81561034D-03 Quartic linear search produced a step of -0.22949. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30014 -0.00000 0.00000 -0.00000 -0.00000 3.30014 R2 3.24380 0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44688 0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 -0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A5 2.26532 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 0.00000 -0.00000 1.87125 A10 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93023 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 -0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 -0.00000 0.00000 0.00000 1.91488 A20 1.88322 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 0.00000 1.87846 A24 1.89113 0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 A30 1.91384 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 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1.86265 D64 -1.27732 -0.00000 -0.00001 0.00001 0.00000 -1.27732 D65 -2.26068 0.00000 -0.00000 0.00002 0.00001 -2.26066 D66 0.88256 -0.00000 -0.00001 0.00001 -0.00000 0.88256 D67 -0.17244 0.00000 -0.00000 0.00002 0.00001 -0.17242 D68 2.97080 -0.00000 -0.00001 0.00001 -0.00000 2.97080 D69 0.00869 0.00000 0.00000 -0.00000 0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13615 0.00000 -0.00000 0.00001 0.00000 -3.13614 D72 -0.00269 0.00000 -0.00000 0.00000 0.00000 -0.00269 D73 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D82 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0.00000 -0.00000 0.00000 0.00000 3.14049 D101 -3.13245 -0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D102 0.02356 -0.00000 0.00000 -0.00000 -0.00000 0.02356 D103 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D105 3.13404 0.00000 -0.00000 0.00000 0.00000 3.13404 D106 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 -0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12286 0.00000 -0.00000 0.00000 -0.00000 3.12286 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13969 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13315 -0.00000 -0.00000 -0.00000 -0.00000 3.13315 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 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 0.000008 0.000004 NO Predicted change in Energy=-8.087000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745264 -1.570181 2.611310 2 9 0 -3.549765 -0.898604 1.750508 3 9 0 -6.946847 -0.979103 -1.466110 4 8 0 -0.786278 0.289516 -1.237532 5 7 0 -2.181943 2.002436 0.774048 6 7 0 1.563640 -1.046302 0.241193 7 7 0 -1.975650 2.737089 -0.338034 8 7 0 -3.800884 3.472905 0.762417 9 7 0 8.679488 0.813835 -1.719977 10 6 0 -1.504201 -0.187896 -0.127153 11 6 0 -0.870549 -1.549370 0.280187 12 6 0 -1.370830 0.828650 1.032175 13 6 0 -2.977444 -0.400216 -0.488845 14 6 0 -0.778626 -2.495159 -0.919848 15 6 0 0.492567 -1.364255 0.895646 16 6 0 -3.933679 -0.750498 0.461851 17 6 0 -3.426278 -0.253494 -1.801901 18 6 0 2.660470 -0.940654 1.072220 19 6 0 -5.271353 -0.950486 0.169924 20 6 0 -4.760382 -0.446096 -2.148577 21 6 0 -3.280179 2.444256 1.407461 22 6 0 2.404010 -1.185907 2.393550 23 6 0 -5.659010 -0.791118 -1.152049 24 6 0 3.964034 -0.574784 0.486986 25 6 0 -2.969911 3.607829 -0.299331 26 6 0 5.149516 -0.668379 1.227164 27 6 0 4.019606 -0.123344 -0.837481 28 6 0 6.364326 -0.310161 0.664797 29 6 0 5.230600 0.235818 -1.410042 30 6 0 6.406804 0.144710 -0.658344 31 6 0 7.665801 0.515438 -1.247059 32 1 0 -1.528053 -1.981959 1.042106 33 1 0 -0.323342 1.131760 1.105300 34 1 0 -1.695486 0.405618 1.982892 35 1 0 -0.109860 -2.072009 -1.669922 36 1 0 -1.764792 -2.646818 -1.364690 37 1 0 -0.385450 -3.463377 -0.602712 38 1 0 -1.011324 1.229706 -1.350437 39 1 0 -2.700259 0.009839 -2.562140 40 1 0 -5.980354 -1.217516 0.943240 41 1 0 -5.106987 -0.333172 -3.168558 42 1 0 -3.647097 1.993281 2.319021 43 1 0 3.081752 -1.154084 3.233505 44 1 0 -3.092032 4.364669 -1.060504 45 1 0 5.129151 -1.036336 2.247437 46 1 0 3.099785 -0.057415 -1.406802 47 1 0 7.281087 -0.385538 1.238634 48 1 0 5.272544 0.587693 -2.434745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431621 0.000000 3 F 8.726012 4.679025 0.000000 4 O 4.540669 4.239914 6.293985 0.000000 5 N 4.970680 3.352677 6.050801 2.988047 0.000000 6 N 2.561570 5.333550 8.680311 3.081096 4.858819 7 N 5.886814 4.478628 6.308363 2.866063 1.348703 8 N 7.036944 4.488816 5.889294 4.818881 2.187096 9 N 9.348556 12.826977 15.730907 9.492544 11.207301 10 C 3.803943 2.866190 5.660495 1.405801 2.463544 11 C 2.836444 3.124666 6.347925 2.385807 3.818243 12 C 3.567339 2.871788 6.371920 2.404982 1.449933 13 C 4.983807 2.364455 4.128718 2.416086 2.828508 14 C 3.955616 4.166413 6.375247 2.802748 5.006689 15 C 1.746357 4.157892 7.814801 2.986780 4.301441 16 C 5.213881 1.352761 3.584477 3.725005 3.277910 17 C 6.213843 3.612620 3.610218 2.753719 3.643226 18 C 2.536359 6.247308 9.937059 4.327626 5.674473 19 C 6.522581 2.337692 2.341945 4.861526 4.316152 20 C 7.364253 4.107702 2.351698 4.143022 4.602759 21 C 5.811122 3.371211 5.781112 4.225924 1.342587 22 C 1.716545 5.995288 10.118214 5.053669 5.815434 23 C 7.468904 3.589611 1.338842 4.991853 4.858373 24 C 3.982970 7.626173 11.091680 5.127030 6.670644 25 C 7.006150 4.984577 6.182017 4.081627 2.085743 26 C 4.703886 8.718049 12.396462 6.498149 7.815936 27 C 4.970796 8.037045 11.017740 4.840146 6.750938 28 C 6.078686 9.990707 13.497243 7.423584 8.854306 29 C 6.288970 9.400574 12.238030 6.019590 7.926977 30 C 6.759033 10.296812 13.425179 7.217815 8.903339 31 C 8.193330 11.695035 14.690511 8.455103 10.162386 32 H 2.792836 2.400586 6.054766 3.302511 4.046582 33 H 3.272685 3.866326 7.412065 2.532301 2.078990 34 H 3.202491 2.278891 6.433495 3.348323 2.061012 35 H 4.394544 4.990909 6.926786 2.494254 5.183398 36 H 4.823702 3.993350 5.444746 3.097696 5.134567 37 H 3.897773 4.704104 7.068876 3.827253 5.915907 38 H 5.159497 4.537538 6.334245 0.973320 2.545760 39 H 6.413475 4.488414 4.495865 2.344382 3.920362 40 H 6.938354 2.580920 2.606897 5.831409 4.982433 41 H 8.317806 5.190556 2.588560 4.773377 5.436459 42 H 5.663614 2.948843 5.835292 4.871978 2.129250 43 H 2.453455 6.800115 11.076542 6.085705 6.612036 44 H 7.964264 5.984426 6.601516 4.685586 3.126339 45 H 4.431238 8.694222 12.634217 6.992510 8.053391 46 H 4.896678 7.408962 10.088996 3.905189 6.074186 47 H 6.782670 10.855073 14.494898 8.465783 9.770732 48 H 7.114447 9.877174 12.357452 6.183167 8.238157 6 7 8 9 10 6 N 0.000000 7 N 5.213073 0.000000 8 N 7.033707 2.254750 0.000000 9 N 7.611937 10.915156 12.999716 0.000000 10 C 3.206897 2.970231 4.412205 10.356065 0.000000 11 C 2.485936 4.469584 5.834609 10.039353 1.555973 12 C 3.571024 2.425989 3.601391 10.420338 1.547643 13 C 4.644549 3.296820 4.152683 11.784468 1.531779 14 C 2.988882 5.398870 6.897959 10.052143 2.545248 15 C 1.294836 4.943186 6.469126 8.866297 2.533184 16 C 5.509692 4.078843 4.236167 12.895716 2.562383 17 C 5.449959 3.631916 4.538954 12.153002 2.550188 18 C 1.380146 6.083438 7.831001 6.863175 4.398821 19 C 6.836036 4.971709 4.698905 14.188394 3.855026 20 C 6.787084 4.600594 4.975248 13.505600 3.841293 21 C 6.083318 2.198704 1.321112 12.468872 3.526664 22 C 2.314811 6.483276 7.928798 7.765417 4.756478 23 C 7.360225 5.165076 5.029881 14.439215 4.321657 24 C 2.458583 6.850474 8.760913 5.388363 5.516198 25 C 6.519677 1.322211 1.355002 12.063711 4.072528 26 C 3.738110 8.050779 9.872988 4.831490 6.807128 27 C 2.836751 6.661427 8.755155 4.834419 5.569666 28 C 4.875236 8.935692 10.846779 3.508630 7.909226 29 C 4.221019 7.702960 9.836972 3.510697 6.868980 30 C 5.067930 8.780009 10.830159 2.596129 7.935792 31 C 6.472271 9.935775 12.011223 1.157693 9.264870 32 H 3.327985 4.937058 5.916040 10.937982 2.141587 33 H 3.008544 2.718532 4.206165 9.441092 2.157513 34 H 3.970326 3.301658 3.915420 11.023519 2.200259 35 H 2.739533 5.327525 7.091262 9.251121 2.806101 36 H 4.027279 5.484974 6.791264 11.008421 2.765087 37 H 3.217666 6.406604 7.851164 10.085431 3.493785 38 H 3.787340 2.055988 4.156650 9.706768 1.936221 39 H 5.211040 3.592993 4.925128 11.439155 2.720076 40 H 7.578524 5.772194 5.175213 15.037621 4.716121 41 H 7.525439 5.219545 5.625361 13.909742 4.717130 42 H 6.380299 3.225977 2.153127 13.024949 3.915776 43 H 3.357113 7.312621 8.653669 7.729446 5.767019 44 H 7.255916 2.101735 2.149594 12.313083 4.911029 45 H 4.091208 8.449947 10.113559 5.636346 7.096471 46 H 2.460392 5.891651 8.049093 5.655991 4.780295 47 H 5.841293 9.895649 11.744125 3.485311 8.893016 48 H 4.856599 7.845535 10.043575 3.488452 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543767 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899847 3.067466 0.000000 15 C 1.507031 2.880924 3.858389 2.488151 0.000000 16 C 3.170798 3.063850 1.393164 3.860996 4.489602 17 C 3.542052 3.664408 1.395383 3.579544 4.885478 18 C 3.669598 4.402661 5.874954 4.267576 2.215947 19 C 4.442735 4.372972 2.449243 4.874239 5.824144 20 C 4.716663 4.819878 2.436325 4.643577 6.140341 21 C 4.798553 2.529156 3.432003 6.005993 5.385194 22 C 3.914224 4.490122 6.155125 4.777229 2.434982 23 C 5.055255 5.077694 2.789881 5.174535 6.508720 24 C 4.936170 5.543251 7.011907 5.306585 3.583483 25 C 5.598202 3.471859 4.012530 6.514080 6.175625 26 C 6.157442 6.692834 8.310480 6.564271 4.720309 27 C 5.215012 5.784350 7.011199 5.353067 4.121115 28 C 7.350305 7.827164 9.413165 7.635908 5.970088 29 C 6.577826 7.063622 8.284029 6.618861 5.506849 30 C 7.530645 7.988568 9.401584 7.659484 6.298417 31 C 8.914325 9.324897 10.709434 8.971016 7.718790 32 H 1.095429 2.815021 2.635613 2.162007 2.117998 33 H 2.858095 1.092910 3.454347 4.178882 2.634342 34 H 2.720607 1.090055 2.898667 4.204882 3.016974 35 H 2.157481 4.159952 3.523191 1.090374 2.728731 36 H 2.170181 4.240172 2.699047 1.092432 3.442348 37 H 2.162927 4.697374 4.014269 1.092066 2.724390 38 H 3.225216 2.442731 2.695295 3.756884 3.746360 39 H 3.722605 3.918792 2.131555 3.558765 4.902913 40 H 5.163319 5.044047 3.425830 5.671105 6.474759 41 H 5.596462 5.740633 3.423493 5.335316 6.995420 42 H 4.941299 2.862469 3.749850 6.234139 5.516871 43 H 4.949649 5.348137 7.151089 5.826778 3.494801 44 H 6.458197 4.454804 4.800423 7.240779 7.035372 45 H 6.334799 6.870574 8.579556 6.860153 4.840742 46 H 4.564583 5.169151 6.155719 4.606712 3.715735 47 H 8.289892 8.739139 10.402974 8.606308 6.867280 48 H 7.048084 7.497468 8.533745 6.958129 6.144085 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625067 6.766185 0.000000 19 C 1.383687 2.788941 7.982985 0.000000 20 C 2.755074 1.391803 8.104762 2.427127 0.000000 21 C 3.395246 4.195140 6.845532 4.125596 4.815656 22 C 6.639830 7.243166 1.368150 7.994444 8.515089 23 C 2.362856 2.386722 8.612983 1.386826 1.385510 24 C 7.899707 7.743315 1.475004 9.248462 9.114723 25 C 4.528053 4.168429 7.366888 5.127871 4.802063 26 C 9.115749 9.104482 2.508683 10.478161 10.471443 27 C 8.083089 7.509209 2.482379 9.381948 8.883205 28 C 10.309412 10.096718 3.779161 11.663787 11.475743 29 C 9.405360 8.679545 3.761818 10.686188 10.041422 30 C 10.439435 9.907359 4.267070 11.758606 11.281661 31 C 11.792832 11.132534 5.705488 13.096821 12.495892 32 H 2.764096 3.831347 4.316127 3.979564 4.794505 33 H 4.122069 4.472019 3.633061 5.449173 5.724043 34 H 2.942733 4.213635 4.649315 4.232339 5.214215 35 H 4.573011 3.784579 4.058823 5.593197 4.949753 36 H 3.411210 2.946131 5.332211 4.186712 3.798844 37 H 4.591615 4.581270 4.295015 5.548301 5.534773 38 H 3.968092 2.869792 4.905283 5.021213 4.183393 39 H 3.353201 1.083702 6.545947 3.872586 2.150121 40 H 2.153769 3.871491 8.646220 1.082592 3.412147 41 H 3.838057 2.167691 8.870549 3.399052 1.083166 42 H 3.325588 4.698804 7.067382 3.990312 5.210508 43 H 7.553887 8.277730 2.212280 8.899514 9.537668 44 H 5.402858 4.689224 8.110873 5.874884 5.206800 45 H 9.241478 9.497649 2.735814 10.606315 10.838644 46 H 7.310393 6.540951 2.668082 8.565021 7.904653 47 H 11.247558 11.131485 4.656818 12.610514 12.508951 48 H 9.743488 8.762282 4.632233 10.969232 10.090105 21 22 23 24 25 21 C 0.000000 22 C 6.816190 0.000000 23 C 4.762097 8.816996 0.000000 24 C 7.901929 2.538136 9.764026 0.000000 25 C 2.088853 7.688338 5.225812 8.135855 0.000000 26 C 8.987811 3.027556 11.067969 1.400711 9.302754 27 C 8.057244 3.765468 9.706723 1.400392 7.941323 28 C 10.057575 4.409039 12.169340 2.421372 10.168980 29 C 9.233031 4.947547 10.940967 2.420739 8.936024 30 C 10.168239 5.206434 12.112117 2.792235 10.002243 31 C 11.427217 6.620805 13.389052 4.230671 11.116629 32 H 4.774391 4.233346 4.826719 5.696606 5.926562 33 H 3.249127 3.803895 6.104296 4.655770 3.886931 34 H 2.645452 4.416725 5.193221 5.935410 4.133625 35 H 6.318058 4.859684 5.718561 4.846705 6.505303 36 H 5.991682 5.799788 4.319001 6.367219 6.458167 37 H 6.878980 4.684607 5.937439 5.333799 7.534815 38 H 3.772113 5.614012 5.071891 5.602365 3.255204 39 H 4.692592 7.214030 3.374033 7.351989 4.258938 40 H 4.573294 8.508933 2.162247 9.975576 5.821572 41 H 5.656084 9.385056 2.140269 9.782883 5.322692 42 H 1.081180 6.835838 4.883543 8.238970 3.149780 43 H 7.533701 1.079755 9.785997 2.942342 8.472271 44 H 3.132769 8.540835 5.760200 8.751057 1.080326 45 H 9.139853 2.733151 11.313755 2.160953 9.677247 46 H 7.408264 4.024956 8.793163 2.145001 7.176470 47 H 10.935107 5.075461 13.165332 3.406411 11.108343 48 H 9.558161 5.889531 11.092579 3.405887 9.034339 26 27 28 29 30 26 C 0.000000 27 C 2.415888 0.000000 28 C 1.385763 2.790959 0.000000 29 C 2.789086 1.386841 2.426599 0.000000 30 C 2.407702 2.408870 1.399791 1.398859 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808059 6.145227 8.076318 7.524025 8.389053 33 H 5.762598 4.920456 6.855515 6.162462 7.027060 34 H 6.969839 6.395043 8.198188 7.714370 8.525919 35 H 6.166386 4.641416 7.104232 5.823583 6.957301 36 H 7.644579 6.332861 8.698353 7.566185 8.664094 37 H 6.465006 5.533123 7.557038 6.773170 7.691300 38 H 6.942817 5.234895 7.799523 6.320837 7.528932 39 H 8.742869 6.938931 9.627160 8.017288 9.304902 40 H 11.147025 10.216035 12.381112 11.547103 12.564330 41 H 11.163807 9.421924 12.094882 10.501516 11.793936 42 H 9.255106 8.556982 10.405330 9.788161 10.647199 43 H 2.921808 4.302896 4.252735 5.302065 5.281034 44 H 9.924118 8.412336 10.688939 9.297085 10.401811 45 H 1.084788 3.403140 2.134885 3.873734 3.386861 46 H 3.393000 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875082 1.084169 3.406767 2.155008 48 H 3.873297 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.351039 3.339247 0.000000 34 H 9.903451 2.571699 1.783319 0.000000 35 H 8.205767 3.061776 4.244004 4.689978 0.000000 36 H 9.947351 2.508137 4.738807 4.530836 1.778306 37 H 9.003821 2.491097 4.902698 4.834321 1.775047 38 H 8.707087 4.038077 2.552167 3.501183 3.437446 39 H 10.461370 4.281578 4.512046 4.671565 3.440974 40 H 13.929037 4.518531 6.127572 4.698460 6.482396 41 H 12.944359 5.766884 6.579905 6.222667 5.499158 42 H 11.953351 4.682242 3.641796 2.538196 6.704498 43 H 6.623916 5.170871 4.620498 5.178678 5.922210 44 H 11.427264 6.866345 4.775778 5.185238 7.120082 45 H 4.588474 6.831208 5.977859 6.980322 6.623108 46 H 4.604583 5.578343 4.409376 5.890590 3.798637 47 H 2.671784 8.954783 7.755471 9.042053 8.119728 48 H 2.672732 8.058519 6.643935 8.252401 6.052210 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949096 4.793312 0.000000 39 H 3.060524 4.610957 2.410145 0.000000 40 H 5.014021 6.223890 5.995090 4.955109 0.000000 41 H 4.447153 6.218896 4.745800 2.505542 4.295546 42 H 6.216376 6.996426 4.582060 5.353156 4.200724 43 H 6.845483 5.663115 6.591529 8.268969 9.347251 44 H 7.142483 8.295389 3.773778 4.623089 6.596831 45 H 7.947803 6.665186 7.468941 9.248036 11.187263 46 H 5.510979 4.939028 4.308257 5.914375 9.450791 47 H 9.680838 8.464008 8.836084 10.687819 13.290796 48 H 7.818643 7.195860 6.408971 7.994731 11.886853 41 42 43 44 45 41 H 0.000000 42 H 6.136545 0.000000 43 H 10.426685 7.484624 0.000000 44 H 5.529345 4.165666 9.327956 0.000000 45 H 11.601982 9.284731 2.275530 10.377919 0.000000 46 H 8.398270 7.975433 4.768171 7.616650 4.293027 47 H 13.148782 11.236157 4.712175 11.638390 2.464153 48 H 10.446107 10.204605 6.321583 9.280099 4.957909 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891734 0.0619746 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2220131619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1308 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3362 2954. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000037 -0.000002366 -0.000002059 2 9 -0.000000056 -0.000002342 -0.000001353 3 9 -0.000000096 0.000001203 -0.000001075 4 8 0.000000278 0.000001380 0.000000384 5 7 0.000000140 -0.000000206 0.000002880 6 7 0.000000501 0.000000467 -0.000001582 7 7 -0.000000246 -0.000000047 0.000002971 8 7 0.000000380 0.000000160 0.000004523 9 7 0.000000309 0.000002623 0.000000880 10 6 -0.000000055 -0.000000463 0.000000163 11 6 -0.000000044 -0.000000129 -0.000001761 12 6 -0.000000015 -0.000001411 0.000001195 13 6 0.000000086 0.000000516 -0.000000600 14 6 0.000000366 0.000001034 -0.000002767 15 6 -0.000000152 -0.000001847 -0.000000861 16 6 -0.000000229 -0.000001066 -0.000000330 17 6 0.000000141 0.000001893 0.000000094 18 6 -0.000000370 -0.000000830 -0.000001351 19 6 0.000000210 -0.000000593 -0.000000857 20 6 -0.000000338 0.000002073 -0.000000183 21 6 -0.000000441 -0.000003369 0.000002614 22 6 0.000000316 -0.000003310 -0.000000958 23 6 0.000000438 0.000000919 -0.000001187 24 6 -0.000000213 -0.000000125 -0.000000915 25 6 -0.000001087 -0.000000219 0.000004183 26 6 -0.000000009 -0.000001136 -0.000000437 27 6 -0.000000241 0.000000881 0.000000572 28 6 0.000000491 -0.000000072 -0.000000541 29 6 0.000000543 0.000002095 0.000000477 30 6 0.000000115 0.000001110 0.000000271 31 6 -0.000000639 0.000002049 0.000001287 32 1 0.000000090 -0.000001294 -0.000002313 33 1 -0.000000193 -0.000001409 0.000001367 34 1 0.000000042 -0.000002551 0.000000506 35 1 0.000000103 0.000001921 -0.000002244 36 1 0.000000172 0.000001511 -0.000002970 37 1 0.000000256 0.000000659 -0.000003867 38 1 0.000000009 0.000001532 0.000001527 39 1 0.000000006 0.000002689 0.000000099 40 1 0.000000057 -0.000001557 -0.000001468 41 1 0.000000018 0.000003319 -0.000000223 42 1 -0.000000205 -0.000002979 0.000002481 43 1 -0.000000058 -0.000003668 -0.000001186 44 1 -0.000000129 0.000000998 0.000005146 45 1 0.000000006 -0.000002132 -0.000001236 46 1 -0.000000096 0.000001830 0.000000142 47 1 -0.000000093 -0.000000863 -0.000000468 48 1 -0.000000033 0.000003121 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005146 RMS 0.000001517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000672 RMS 0.000000194 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.00D-11 DEPred=-8.09D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 7.37D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00287 0.00307 0.00402 0.00580 0.00757 Eigenvalues --- 0.00898 0.00997 0.01356 0.01376 0.01506 Eigenvalues --- 0.01578 0.01804 0.01846 0.02089 0.02096 Eigenvalues --- 0.02148 0.02154 0.02179 0.02182 0.02189 Eigenvalues --- 0.02193 0.02207 0.02209 0.02213 0.02229 Eigenvalues --- 0.02240 0.02253 0.02272 0.02280 0.02295 Eigenvalues --- 0.02424 0.02488 0.02508 0.02755 0.03988 Eigenvalues --- 0.04692 0.04905 0.05202 0.05505 0.05637 Eigenvalues --- 0.05743 0.05827 0.06099 0.06673 0.06825 Eigenvalues --- 0.07646 0.08234 0.08363 0.09321 0.12635 Eigenvalues --- 0.14144 0.14689 0.15822 0.15981 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16018 0.16040 0.16168 0.16315 0.17101 Eigenvalues --- 0.17590 0.19149 0.20629 0.21787 0.22195 Eigenvalues --- 0.22414 0.22735 0.23482 0.23922 0.24108 Eigenvalues --- 0.24171 0.24628 0.24853 0.24958 0.25033 Eigenvalues --- 0.25238 0.25490 0.25865 0.26123 0.27529 Eigenvalues --- 0.27956 0.28563 0.29208 0.30070 0.30744 Eigenvalues --- 0.31566 0.32919 0.33690 0.34054 0.34489 Eigenvalues --- 0.34557 0.34573 0.34599 0.34855 0.35178 Eigenvalues --- 0.35462 0.35477 0.35516 0.35559 0.35594 Eigenvalues --- 0.35638 0.35719 0.35893 0.36124 0.36249 Eigenvalues --- 0.37051 0.39738 0.40187 0.41973 0.42595 Eigenvalues --- 0.43063 0.43693 0.44679 0.45859 0.46379 Eigenvalues --- 0.46630 0.46798 0.47372 0.47489 0.47688 Eigenvalues --- 0.48009 0.49115 0.49962 0.50848 0.52062 Eigenvalues --- 0.52875 0.53982 0.54661 0.56665 0.61053 Eigenvalues --- 0.64237 0.67080 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.31935161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86770733D-03 Quartic linear search produced a step of -0.20702. Iteration 1 RMS(Cart)= 0.00004902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30014 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53005 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89261 -0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26532 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 -0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 -0.00000 -0.00000 0.00000 -0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 -0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 -0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 -0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 -0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16026 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 0.00000 0.00000 2.12492 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 -0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 0.00000 -0.00000 0.00001 0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 -0.00000 0.00000 0.00000 2.11117 A59 2.25022 0.00000 -0.00000 0.00000 0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 -0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 -0.00000 -0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 -0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 -0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 -0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 0.00000 -0.00000 0.00000 0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10366 A80 2.09032 -0.00000 -0.00000 0.00000 0.00000 2.09032 A81 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00645 -0.00000 -0.00000 0.00001 0.00000 0.00645 D2 -3.13368 0.00000 -0.00000 0.00001 0.00001 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00001 -0.00001 -0.00670 D4 3.12561 0.00000 0.00000 -0.00000 -0.00000 3.12561 D5 -2.88318 0.00000 -0.00000 0.00003 0.00003 -2.88315 D6 -0.80423 -0.00000 -0.00000 0.00003 0.00002 -0.80421 D7 1.31947 0.00000 -0.00000 0.00003 0.00003 1.31950 D8 3.02900 0.00000 0.00000 0.00001 0.00001 3.02901 D9 0.01511 0.00000 0.00000 -0.00000 -0.00000 0.01510 D10 -1.02199 0.00000 0.00000 -0.00001 -0.00000 -1.02199 D11 1.05302 0.00000 0.00000 -0.00001 -0.00000 1.05301 D12 3.12429 0.00000 0.00000 -0.00001 -0.00000 3.12429 D13 1.96279 0.00000 0.00000 0.00001 0.00001 1.96281 D14 -2.24539 0.00000 0.00000 0.00001 0.00001 -2.24538 D15 -0.17411 0.00000 0.00000 0.00001 0.00001 -0.17410 D16 -0.02108 -0.00000 -0.00000 0.00000 0.00000 -0.02107 D17 3.12594 0.00000 -0.00000 0.00000 0.00000 3.12595 D18 -3.01885 -0.00000 -0.00000 -0.00001 -0.00001 -3.01886 D19 0.12817 0.00000 -0.00000 -0.00001 -0.00001 0.12816 D20 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13585 -0.00000 -0.00000 -0.00001 -0.00001 3.13584 D22 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 -0.00000 0.00000 0.00000 3.13137 D26 0.01677 0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00736 -0.00000 -0.00000 0.00000 -0.00000 -0.00736 D29 3.13984 -0.00000 -0.00000 0.00000 0.00000 3.13984 D30 -0.91058 -0.00000 -0.00000 0.00002 0.00002 -0.91056 D31 1.23832 0.00000 -0.00000 0.00002 0.00002 1.23834 D32 -2.99447 -0.00000 -0.00000 0.00002 0.00002 -2.99446 D33 -2.97655 0.00000 -0.00000 0.00002 0.00002 -2.97653 D34 -0.82765 0.00000 -0.00000 0.00002 0.00002 -0.82763 D35 1.22274 0.00000 -0.00000 0.00002 0.00002 1.22276 D36 1.18328 0.00000 0.00000 0.00002 0.00002 1.18329 D37 -2.95100 0.00000 0.00000 0.00002 0.00002 -2.95099 D38 -0.90062 0.00000 0.00000 0.00002 0.00002 -0.90060 D39 1.29235 0.00000 0.00000 -0.00001 -0.00001 1.29234 D40 -0.78820 0.00000 0.00000 -0.00001 -0.00001 -0.78821 D41 -2.89807 0.00000 0.00000 -0.00001 -0.00001 -2.89808 D42 -2.94350 -0.00000 0.00000 -0.00001 -0.00001 -2.94351 D43 1.25914 -0.00000 0.00000 -0.00001 -0.00001 1.25913 D44 -0.85073 -0.00000 0.00000 -0.00001 -0.00001 -0.85074 D45 -0.83196 -0.00000 -0.00000 -0.00001 -0.00001 -0.83197 D46 -2.91251 -0.00000 -0.00000 -0.00001 -0.00001 -2.91252 D47 1.26081 0.00000 -0.00000 -0.00001 -0.00001 1.26080 D48 -3.03597 -0.00000 -0.00000 -0.00000 -0.00000 -3.03598 D49 0.10901 -0.00000 0.00000 -0.00001 -0.00001 0.10900 D50 1.18991 -0.00000 -0.00000 -0.00000 -0.00000 1.18991 D51 -1.94829 -0.00000 -0.00000 -0.00001 -0.00001 -1.94830 D52 -0.92876 -0.00000 -0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 0.00000 0.00000 -0.00001 -0.00001 2.21621 D54 1.10972 -0.00000 -0.00000 0.00001 0.00001 1.10973 D55 -0.99055 -0.00000 -0.00000 0.00002 0.00002 -0.99054 D56 -3.08500 -0.00000 -0.00000 0.00002 0.00001 -3.08498 D57 -1.05510 0.00000 -0.00000 0.00002 0.00001 -1.05509 D58 3.12781 0.00000 -0.00000 0.00002 0.00002 3.12783 D59 1.03337 0.00000 -0.00000 0.00002 0.00001 1.03338 D60 -3.12396 -0.00000 -0.00000 0.00002 0.00001 -3.12394 D61 1.05896 0.00000 -0.00000 0.00002 0.00002 1.05897 D62 -1.03549 0.00000 -0.00000 0.00002 0.00002 -1.03547 D63 1.86265 -0.00000 -0.00000 0.00003 0.00003 1.86267 D64 -1.27732 0.00000 -0.00000 0.00003 0.00003 -1.27729 D65 -2.26066 -0.00000 -0.00000 0.00003 0.00002 -2.26064 D66 0.88256 0.00000 0.00000 0.00003 0.00003 0.88259 D67 -0.17242 -0.00000 -0.00000 0.00003 0.00003 -0.17240 D68 2.97080 0.00000 0.00000 0.00003 0.00003 2.97083 D69 0.00869 -0.00000 -0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13614 -0.00000 -0.00000 0.00001 0.00000 -3.13614 D72 -0.00269 -0.00000 -0.00000 0.00000 0.00000 -0.00268 D73 3.13856 0.00000 -0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 -0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00017 D76 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 -0.00000 0.00001 0.00001 0.00598 D86 -3.12538 -0.00000 -0.00000 0.00000 0.00000 -3.12538 D87 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.95269 -0.00000 0.00000 -0.00005 -0.00005 -2.95274 D90 0.18923 -0.00000 0.00000 -0.00005 -0.00005 0.18919 D91 0.19857 -0.00000 -0.00000 -0.00004 -0.00004 0.19853 D92 -2.94269 -0.00000 0.00000 -0.00004 -0.00004 -2.94273 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D100 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02356 0.00000 0.00000 -0.00000 -0.00000 0.02356 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 -0.00000 -0.00000 -0.00000 -3.11837 D105 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 -0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D108 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12286 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00137 -0.00000 -0.00000 0.00000 0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 -0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00505 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00174 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 0.000049 0.000004 NO Predicted change in Energy=-4.297798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570261 2.611287 2 9 0 -3.549748 -0.898605 1.750516 3 9 0 -6.946877 -0.979068 -1.466053 4 8 0 -0.786286 0.289469 -1.237567 5 7 0 -2.181892 2.002428 0.774022 6 7 0 1.563627 -1.046318 0.241186 7 7 0 -1.975591 2.737077 -0.338063 8 7 0 -3.800788 3.472947 0.762412 9 7 0 8.679457 0.813937 -1.719935 10 6 0 -1.504202 -0.187926 -0.127174 11 6 0 -0.870560 -1.549402 0.280167 12 6 0 -1.370802 0.828626 1.032146 13 6 0 -2.977454 -0.400230 -0.488848 14 6 0 -0.778641 -2.495191 -0.919869 15 6 0 0.492556 -1.364296 0.895630 16 6 0 -3.933678 -0.750499 0.461864 17 6 0 -3.426304 -0.253501 -1.801896 18 6 0 2.660454 -0.940679 1.072216 19 6 0 -5.271359 -0.950471 0.169956 20 6 0 -4.760417 -0.446087 -2.148552 21 6 0 -3.280105 2.444281 1.407450 22 6 0 2.403994 -1.185961 2.393541 23 6 0 -5.659033 -0.791098 -1.152011 24 6 0 3.964015 -0.574783 0.486991 25 6 0 -2.969827 3.607847 -0.299347 26 6 0 5.149491 -0.668332 1.227185 27 6 0 4.019592 -0.123363 -0.837482 28 6 0 6.364298 -0.310089 0.664828 29 6 0 5.230583 0.235823 -1.410033 30 6 0 6.406781 0.144761 -0.658320 31 6 0 7.665774 0.515518 -1.247025 32 1 0 -1.528067 -1.981987 1.042085 33 1 0 -0.323308 1.131716 1.105261 34 1 0 -1.695459 0.405604 1.982867 35 1 0 -0.109859 -2.072049 -1.669934 36 1 0 -1.764804 -2.646830 -1.364723 37 1 0 -0.385485 -3.463416 -0.602732 38 1 0 -1.011303 1.229668 -1.350463 39 1 0 -2.700291 0.009823 -2.562144 40 1 0 -5.980351 -1.217493 0.943284 41 1 0 -5.107037 -0.333158 -3.168528 42 1 0 -3.647028 1.993321 2.319016 43 1 0 3.081734 -1.154149 3.233497 44 1 0 -3.091936 4.364691 -1.060518 45 1 0 5.129124 -1.036268 2.247466 46 1 0 3.099777 -0.057468 -1.406817 47 1 0 7.281054 -0.385430 1.238679 48 1 0 5.272530 0.587683 -2.434742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540691 4.239915 6.293987 0.000000 5 N 4.970696 3.352695 6.050813 2.988048 0.000000 6 N 2.561569 5.333527 8.680315 3.081092 4.858774 7 N 5.886833 4.478651 6.308390 2.866067 1.348704 8 N 7.036956 4.488856 5.889343 4.818886 2.187095 9 N 9.348557 12.826937 15.730914 9.492526 11.207196 10 C 3.803953 2.866190 5.660496 1.405802 2.463548 11 C 2.836441 3.124662 6.347929 2.385806 3.818244 12 C 3.567356 2.871792 6.371921 2.404984 1.449933 13 C 4.983808 2.364456 4.128717 2.416088 2.828520 14 C 3.955604 4.166423 6.375271 2.802735 5.006691 15 C 1.746355 4.157875 7.814801 2.986788 4.301429 16 C 5.213867 1.352761 3.584477 3.725007 3.277927 17 C 6.213849 3.612621 3.610218 2.753721 3.643231 18 C 2.536359 6.247278 9.937057 4.327630 5.674427 19 C 6.522563 2.337692 2.341945 4.861528 4.316169 20 C 7.364252 4.107703 2.351698 4.143024 4.602766 21 C 5.811133 3.371244 5.781138 4.225927 1.342586 22 C 1.716546 5.995257 10.118205 5.053685 5.815412 23 C 7.468892 3.589610 1.338842 4.991854 4.858384 24 C 3.982971 7.626139 11.091682 5.127026 6.670576 25 C 7.006168 4.984612 6.182064 4.081634 2.085744 26 C 4.703886 8.718009 12.396460 6.498141 7.815849 27 C 4.970798 8.037017 11.017748 4.840141 6.750877 28 C 6.078686 9.990665 13.497243 7.423573 8.854209 29 C 6.288972 9.400544 12.238041 6.019580 7.926902 30 C 6.759035 10.296775 13.425186 7.217803 8.903248 31 C 8.193331 11.694996 14.690518 8.455088 10.162286 32 H 2.792828 2.400580 6.054759 3.302509 4.046592 33 H 3.272707 3.866326 7.412067 2.532305 2.078989 34 H 3.202502 2.278890 6.433488 3.348325 2.061012 35 H 4.394526 4.990921 6.926832 2.494246 5.183397 36 H 4.823695 3.993373 5.444775 3.097664 5.134568 37 H 3.897758 4.704104 7.068888 3.827245 5.915909 38 H 5.159510 4.537546 6.334266 0.973320 2.545756 39 H 6.413487 4.488413 4.495866 2.344381 3.920359 40 H 6.938328 2.580919 2.606899 5.831410 4.982452 41 H 8.317809 5.190556 2.588559 4.773380 5.436463 42 H 5.663625 2.948880 5.835311 4.871984 2.129251 43 H 2.453457 6.800081 11.076528 6.085724 6.612017 44 H 7.964283 5.984462 6.601576 4.685595 3.126340 45 H 4.431237 8.694179 12.634212 6.992504 8.053302 46 H 4.896682 7.408944 10.089010 3.905189 6.074147 47 H 6.782669 10.855027 14.494896 8.465770 9.770625 48 H 7.114449 9.877147 12.357467 6.183155 8.238087 6 7 8 9 10 6 N 0.000000 7 N 5.213029 0.000000 8 N 7.033661 2.254749 0.000000 9 N 7.611937 10.915040 12.999573 0.000000 10 C 3.206883 2.970240 4.412217 10.356039 0.000000 11 C 2.485936 4.469587 5.834620 10.039354 1.555972 12 C 3.570982 2.425990 3.601391 10.420263 1.547643 13 C 4.644544 3.296841 4.152713 11.784454 1.531781 14 C 2.988896 5.398872 6.897978 10.052167 2.545246 15 C 1.294836 4.943178 6.469116 8.866298 2.533183 16 C 5.509680 4.078870 4.236211 12.895693 2.562384 17 C 5.449968 3.631933 4.538979 12.153008 2.550190 18 C 1.380145 6.083395 7.830947 6.863176 4.398811 19 C 6.836029 4.971739 4.698958 14.188379 3.855027 20 C 6.787094 4.600615 4.975281 13.505613 3.841295 21 C 6.083272 2.198704 1.321112 12.468749 3.526672 22 C 2.314811 6.483259 7.928766 7.765418 4.756477 23 C 7.360227 5.165102 5.029927 14.439217 4.321658 24 C 2.458583 6.850405 8.760830 5.388364 5.516181 25 C 6.519634 1.322212 1.355000 12.063574 4.072541 26 C 3.738114 8.050690 9.872877 4.831491 6.807108 27 C 2.836747 6.661362 8.755081 4.834419 5.569650 28 C 4.875238 8.935589 10.846652 3.508632 7.909202 29 C 4.221017 7.702879 9.836877 3.510696 6.868961 30 C 5.067931 8.779910 10.830040 2.596128 7.935770 31 C 6.472272 9.935665 12.011089 1.157693 9.264845 32 H 3.327986 4.937069 5.916061 10.937985 2.141586 33 H 3.008485 2.718530 4.206159 9.441001 2.157513 34 H 3.970287 3.301660 3.915420 11.023446 2.200258 35 H 2.739536 5.327526 7.091279 9.251135 2.806104 36 H 4.027286 5.484972 6.791288 11.008437 2.765077 37 H 3.217700 6.406606 7.851181 10.085488 3.493783 38 H 3.787311 2.055988 4.156653 9.706708 1.936222 39 H 5.211055 3.592999 4.925138 11.439169 2.720076 40 H 7.578512 5.772224 5.175271 15.037600 4.716121 41 H 7.525456 5.219562 5.625389 13.909768 4.717133 42 H 6.380259 3.225979 2.153125 13.024834 3.915787 43 H 3.357113 7.312607 8.653635 7.729448 5.767019 44 H 7.255875 2.101736 2.149594 12.312935 4.911044 45 H 4.091214 8.449856 10.113444 5.636346 7.096451 46 H 2.460385 5.891611 8.049048 5.655990 4.780285 47 H 5.841296 9.895536 11.743982 3.485314 8.892991 48 H 4.856594 7.845458 10.043487 3.488452 7.200731 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530779 0.000000 14 C 1.530703 3.899843 3.067477 0.000000 15 C 1.507032 2.880911 3.858389 2.488152 0.000000 16 C 3.170797 3.063853 1.393164 3.861010 4.489593 17 C 3.542058 3.664408 1.395382 3.579562 4.885486 18 C 3.669598 4.402621 5.874948 4.267585 2.215946 19 C 4.442735 4.372974 2.449243 4.874259 5.824137 20 C 4.716669 4.819878 2.436324 4.643601 6.140348 21 C 4.798560 2.529156 3.432024 6.006006 5.385182 22 C 3.914223 4.490105 6.155122 4.777231 2.434982 23 C 5.055258 5.077694 2.789880 5.174558 6.508720 24 C 4.936171 5.543196 7.011898 5.306600 3.583482 25 C 5.598212 3.471861 4.012561 6.514093 6.175618 26 C 6.157447 6.692769 8.310468 6.564298 4.720312 27 C 5.215009 5.784301 7.011194 5.353073 4.121113 28 C 7.350308 7.827092 9.413151 7.635935 5.970090 29 C 6.577824 7.063565 8.284022 6.618873 5.506847 30 C 7.530647 7.988501 9.401574 7.659506 6.298418 31 C 8.914326 9.324825 10.709422 8.971039 7.718790 32 H 1.095428 2.815027 2.635608 2.162008 2.117997 33 H 2.858087 1.092910 3.454350 4.178867 2.634322 34 H 2.720606 1.090055 2.898665 4.204884 3.016959 35 H 2.157480 4.159944 3.523215 1.090374 2.728724 36 H 2.170180 4.240167 2.699053 1.092432 3.442349 37 H 2.162928 4.697372 4.014272 1.092066 2.724399 38 H 3.225213 2.442724 2.695310 3.756876 3.746355 39 H 3.722611 3.918788 2.131553 3.558778 4.902925 40 H 5.163317 5.044049 3.425830 5.671123 6.474746 41 H 5.596470 5.740632 3.423493 5.335341 6.995431 42 H 4.941312 2.862473 3.749869 6.234160 5.516862 43 H 4.949648 5.348124 7.151084 5.826778 3.494800 44 H 6.458208 4.454806 4.800457 7.240794 7.035367 45 H 6.334808 6.870508 8.579544 6.860186 4.840747 46 H 4.564577 5.169118 6.155720 4.606705 3.715732 47 H 8.289897 8.739062 10.402959 8.606341 6.867282 48 H 7.048079 7.497415 8.533739 6.958133 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372561 0.000000 18 C 6.625050 6.766193 0.000000 19 C 1.383687 2.788942 7.982972 0.000000 20 C 2.755074 1.391803 8.104770 2.427127 0.000000 21 C 3.395277 4.195152 6.845479 4.125630 4.815672 22 C 6.639811 7.243173 1.368150 7.994425 8.515093 23 C 2.362856 2.386722 8.612980 1.386826 1.385510 24 C 7.899688 7.743323 1.475005 9.248448 9.114733 25 C 4.528093 4.168457 7.366840 5.127919 4.802098 26 C 9.115725 9.104487 2.508684 10.478142 10.471450 27 C 8.083075 7.509221 2.482380 9.381941 8.883220 28 C 10.309387 10.096723 3.779162 11.663769 11.475752 29 C 9.405345 8.679556 3.761819 10.686181 10.041439 30 C 10.439415 9.907368 4.267071 11.758594 11.281675 31 C 11.792811 11.132541 5.705490 13.096808 12.495905 32 H 2.764088 3.831344 4.316126 3.979556 4.794500 33 H 4.122071 4.472022 3.633008 5.449175 5.724045 34 H 2.942729 4.213631 4.649274 4.232334 5.214209 35 H 4.573035 3.784619 4.058820 5.593230 4.949799 36 H 3.411232 2.946137 5.332217 4.186741 3.798862 37 H 4.591618 4.581281 4.295043 5.548307 5.534787 38 H 3.968106 2.869811 4.905261 5.021231 4.183414 39 H 3.353201 1.083702 6.545962 3.872587 2.150123 40 H 2.153768 3.871492 8.646199 1.082592 3.412148 41 H 3.838058 2.167692 8.870564 3.399052 1.083166 42 H 3.325618 4.698814 7.067333 3.990341 5.210519 43 H 7.553867 8.277736 2.212280 8.899491 9.537669 44 H 5.402902 4.689259 8.110826 5.874939 5.206845 45 H 9.241452 9.497653 2.735815 10.606294 10.838649 46 H 7.310386 6.540967 2.668084 8.565021 7.904672 47 H 11.247530 11.131488 4.656818 12.610492 12.508958 48 H 9.743476 8.762294 4.632233 10.969228 10.090124 21 22 23 24 25 21 C 0.000000 22 C 6.816159 0.000000 23 C 4.762123 8.816987 0.000000 24 C 7.901852 2.538137 9.764024 0.000000 25 C 2.088854 7.688315 5.225857 8.135778 0.000000 26 C 8.987711 3.027554 11.067965 1.400711 9.302652 27 C 8.057176 3.765473 9.706728 1.400392 7.941252 28 C 10.057462 4.409037 12.169337 2.421373 10.168861 29 C 9.232947 4.947550 10.940973 2.420739 8.935933 30 C 10.168134 5.206436 12.112119 2.792236 10.002129 31 C 11.427101 6.620806 13.389053 4.230672 11.116501 32 H 4.774408 4.233344 4.826712 5.696606 5.926580 33 H 3.249122 3.803875 6.104298 4.655699 3.886928 34 H 2.645451 4.416701 5.193215 5.935356 4.133627 35 H 6.318068 4.859675 5.718602 4.846708 6.505316 36 H 5.991701 5.799790 4.319028 6.367228 6.458179 37 H 6.878993 4.684618 5.937449 5.333840 7.534827 38 H 3.772112 5.614008 5.071910 5.602327 3.255210 39 H 4.692594 7.214045 3.374034 7.352004 4.258952 40 H 4.573331 8.508906 2.162248 9.975555 5.821622 41 H 5.656095 9.385066 2.140269 9.782902 5.322723 42 H 1.081180 6.835807 4.883563 8.238898 3.149780 43 H 7.533668 1.079755 9.785985 2.942343 8.472248 44 H 3.132770 8.540814 5.760254 8.750979 1.080327 45 H 9.139748 2.733145 11.313748 2.160953 9.677142 46 H 7.408221 4.024964 8.793173 2.145001 7.176427 47 H 10.934982 5.075457 13.165326 3.406411 11.108210 48 H 9.558083 5.889535 11.092588 3.405886 9.034254 26 27 28 29 30 26 C 0.000000 27 C 2.415888 0.000000 28 C 1.385763 2.790959 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455738 2.456614 1.438436 32 H 6.808065 6.145224 8.076323 7.524023 8.389055 33 H 5.762514 4.920392 6.855425 6.162389 7.026976 34 H 6.969773 6.394997 8.198117 7.714315 8.525855 35 H 6.166400 4.641413 7.104247 5.823585 6.957313 36 H 7.644601 6.332859 8.698376 7.566187 8.664109 37 H 6.465064 5.533152 7.557099 6.773207 7.691353 38 H 6.942770 5.234858 7.799470 6.320793 7.528881 39 H 8.742883 6.938950 9.627173 8.017307 9.304919 40 H 11.146998 10.216021 12.381085 11.547089 12.564310 41 H 11.163825 9.421949 12.094902 10.501544 11.793962 42 H 9.255011 8.556920 10.405223 9.788084 10.647101 43 H 2.921802 4.302903 4.252731 5.302071 5.281037 44 H 9.924012 8.412264 10.688814 9.296991 10.401691 45 H 1.084788 3.403140 2.134884 3.873733 3.386861 46 H 3.393000 1.083764 3.874613 2.150899 3.396678 47 H 2.150285 3.875082 1.084169 3.406767 2.155009 48 H 3.873296 2.150971 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350951 3.339249 0.000000 34 H 9.903381 2.571709 1.783319 0.000000 35 H 8.205780 3.061776 4.243982 4.689974 0.000000 36 H 9.947367 2.508143 4.738791 4.530841 1.778306 37 H 9.003877 2.491094 4.902687 4.834323 1.775048 38 H 8.707030 4.038076 2.552159 3.501177 3.437441 39 H 10.461385 4.281575 4.512045 4.671559 3.441013 40 H 13.929016 4.518522 6.127573 4.698455 6.482426 41 H 12.944385 5.766881 6.579908 6.222661 5.499210 42 H 11.953243 4.682267 3.641796 2.538200 6.704515 43 H 6.623918 5.170868 4.620485 5.178656 5.922200 44 H 11.427127 6.866364 4.775775 5.185240 7.120098 45 H 4.588474 6.831217 5.977776 6.980254 6.623127 46 H 4.604582 5.578336 4.409332 5.890559 3.798622 47 H 2.671786 8.954790 7.755376 9.041976 8.119748 48 H 2.672732 8.058514 6.643869 8.252350 6.052207 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949076 4.793307 0.000000 39 H 3.060516 4.610967 2.410161 0.000000 40 H 5.014053 6.223894 5.995107 4.955110 0.000000 41 H 4.447168 6.218913 4.745821 2.505546 4.295547 42 H 6.216405 6.996446 4.582061 5.353158 4.200757 43 H 6.845485 5.663124 6.591527 8.268985 9.347217 44 H 7.142496 8.295403 3.773787 4.623110 6.596889 45 H 7.947834 6.665252 7.468896 9.248048 11.187232 46 H 5.510963 4.939037 4.308233 5.914397 9.450785 47 H 9.680867 8.464077 8.836028 10.687831 13.290765 48 H 7.818637 7.195887 6.408928 7.994750 11.886843 41 42 43 44 45 41 H 0.000000 42 H 6.136552 0.000000 43 H 10.426693 7.484590 0.000000 44 H 5.529387 4.165666 9.327935 0.000000 45 H 11.601997 9.284631 2.275513 10.377810 0.000000 46 H 8.398298 7.975396 4.768181 7.616608 4.293027 47 H 13.148802 11.236038 4.712167 11.638250 2.464151 48 H 10.446137 10.204535 6.321590 9.280009 4.957908 46 47 48 46 H 0.000000 47 H 4.958759 0.000000 48 H 2.488715 4.298271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891716 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2222453990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3196 2904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 -0.000001871 -0.000001258 2 9 0.000000054 -0.000002444 -0.000001463 3 9 0.000000237 0.000001232 -0.000000985 4 8 -0.000000065 0.000001836 0.000000818 5 7 0.000000663 -0.000000289 0.000002239 6 7 0.000000527 0.000000279 -0.000002050 7 7 -0.000000283 -0.000000229 0.000003140 8 7 -0.000000670 -0.000000175 0.000005199 9 7 0.000000560 0.000002739 0.000000753 10 6 -0.000000398 0.000000483 -0.000000585 11 6 0.000000200 -0.000000787 -0.000001864 12 6 -0.000000121 -0.000001371 0.000001120 13 6 0.000000699 0.000000843 0.000000696 14 6 0.000000431 0.000001325 -0.000002620 15 6 -0.000000676 -0.000002132 -0.000001315 16 6 -0.000000234 -0.000000822 -0.000000907 17 6 0.000000182 0.000001738 0.000000309 18 6 0.000000331 -0.000000197 -0.000000684 19 6 0.000000764 -0.000000571 -0.000000478 20 6 0.000000100 0.000002158 -0.000000344 21 6 -0.000001349 -0.000002322 0.000002485 22 6 -0.000000159 -0.000003695 -0.000001616 23 6 -0.000000430 0.000000794 -0.000001347 24 6 -0.000000237 -0.000000114 -0.000000788 25 6 0.000000035 -0.000000871 0.000004118 26 6 -0.000000709 -0.000001380 -0.000000363 27 6 0.000000040 0.000000756 0.000001134 28 6 0.000001159 0.000000100 -0.000000724 29 6 0.000000187 0.000002280 -0.000000130 30 6 -0.000000303 0.000001057 0.000000630 31 6 -0.000000601 0.000001851 0.000001377 32 1 -0.000000029 -0.000001458 -0.000002280 33 1 -0.000000206 -0.000001493 0.000001365 34 1 0.000000066 -0.000002521 0.000000483 35 1 -0.000000017 0.000001809 -0.000002260 36 1 0.000000157 0.000001410 -0.000003050 37 1 0.000000267 0.000000578 -0.000003797 38 1 -0.000000200 0.000001231 0.000001403 39 1 -0.000000118 0.000002733 -0.000000126 40 1 -0.000000076 -0.000001513 -0.000001630 41 1 0.000000020 0.000003296 -0.000000249 42 1 0.000000078 -0.000003299 0.000002313 43 1 -0.000000153 -0.000003879 -0.000001169 44 1 -0.000000100 0.000000929 0.000005161 45 1 0.000000020 -0.000002121 -0.000001344 46 1 -0.000000184 0.000001871 0.000000105 47 1 -0.000000180 -0.000000854 -0.000000576 48 1 0.000000110 0.000003084 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005199 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001033 RMS 0.000000256 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 DE= -5.09D-11 DEPred=-4.30D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.47D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00231 0.00298 0.00395 0.00538 0.00755 Eigenvalues --- 0.00888 0.00967 0.01369 0.01377 0.01490 Eigenvalues --- 0.01570 0.01807 0.01873 0.02091 0.02101 Eigenvalues --- 0.02148 0.02154 0.02181 0.02182 0.02186 Eigenvalues --- 0.02199 0.02208 0.02209 0.02214 0.02236 Eigenvalues --- 0.02249 0.02272 0.02281 0.02295 0.02303 Eigenvalues --- 0.02417 0.02494 0.02516 0.02796 0.03972 Eigenvalues --- 0.04861 0.04967 0.05114 0.05537 0.05614 Eigenvalues --- 0.05733 0.05762 0.05944 0.06666 0.06709 Eigenvalues --- 0.07403 0.08181 0.08344 0.09304 0.12631 Eigenvalues --- 0.14645 0.15006 0.15868 0.15987 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16032 0.16058 0.16150 0.16528 0.17121 Eigenvalues --- 0.17567 0.19307 0.20452 0.21905 0.22098 Eigenvalues --- 0.22460 0.22804 0.23496 0.23956 0.24121 Eigenvalues --- 0.24195 0.24551 0.24885 0.25002 0.25090 Eigenvalues --- 0.25307 0.25360 0.25922 0.26053 0.27300 Eigenvalues --- 0.28264 0.28362 0.29327 0.29859 0.31552 Eigenvalues --- 0.32716 0.32977 0.33448 0.34093 0.34485 Eigenvalues --- 0.34536 0.34576 0.34583 0.34884 0.35206 Eigenvalues --- 0.35448 0.35475 0.35519 0.35564 0.35613 Eigenvalues --- 0.35658 0.35743 0.35898 0.36104 0.36255 Eigenvalues --- 0.37034 0.39752 0.40583 0.41958 0.42581 Eigenvalues --- 0.43062 0.43612 0.44582 0.45819 0.46502 Eigenvalues --- 0.46594 0.46715 0.47262 0.47487 0.47718 Eigenvalues --- 0.48088 0.49139 0.49756 0.50181 0.52584 Eigenvalues --- 0.53001 0.53725 0.54966 0.56697 0.60942 Eigenvalues --- 0.64614 0.66964 1.30186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.59144899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70979 0.29021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53005 R5 2.65658 -0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 0.00000 -0.00000 0.00000 -0.00000 1.55960 A2 1.87715 0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26532 0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 -0.00000 0.00000 -0.00000 1.89971 A35 1.89671 0.00000 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D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13315 -0.00000 -0.00000 0.00000 -0.00000 3.13315 D120 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.734485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570223 2.611294 2 9 0 -3.549752 -0.898606 1.750511 3 9 0 -6.946866 -0.979081 -1.466073 4 8 0 -0.786283 0.289492 -1.237555 5 7 0 -2.181914 2.002430 0.774033 6 7 0 1.563633 -1.046308 0.241187 7 7 0 -1.975627 2.737077 -0.338055 8 7 0 -3.800828 3.472930 0.762427 9 7 0 8.679474 0.813884 -1.719953 10 6 0 -1.504201 -0.187912 -0.127168 11 6 0 -0.870555 -1.549387 0.280170 12 6 0 -1.370812 0.828637 1.032156 13 6 0 -2.977450 -0.400221 -0.488848 14 6 0 -0.778632 -2.495174 -0.919866 15 6 0 0.492560 -1.364278 0.895633 16 6 0 -3.933677 -0.750498 0.461858 17 6 0 -3.426294 -0.253496 -1.801898 18 6 0 2.660460 -0.940667 1.072217 19 6 0 -5.271356 -0.950476 0.169944 20 6 0 -4.760404 -0.446089 -2.148561 21 6 0 -3.280133 2.444269 1.407463 22 6 0 2.403999 -1.185942 2.393543 23 6 0 -5.659024 -0.791105 -1.152025 24 6 0 3.964023 -0.574782 0.486991 25 6 0 -2.969872 3.607836 -0.299336 26 6 0 5.149500 -0.668339 1.227182 27 6 0 4.019601 -0.123366 -0.837483 28 6 0 6.364309 -0.310108 0.664821 29 6 0 5.230594 0.235808 -1.410039 30 6 0 6.406792 0.144737 -0.658328 31 6 0 7.665788 0.515479 -1.247037 32 1 0 -1.528062 -1.981976 1.042087 33 1 0 -0.323321 1.131736 1.105273 34 1 0 -1.695465 0.405609 1.982876 35 1 0 -0.109858 -2.072027 -1.669935 36 1 0 -1.764796 -2.646823 -1.364716 37 1 0 -0.385466 -3.463396 -0.602730 38 1 0 -1.011317 1.229685 -1.350458 39 1 0 -2.700280 0.009831 -2.562144 40 1 0 -5.980350 -1.217503 0.943267 41 1 0 -5.107019 -0.333162 -3.168539 42 1 0 -3.647046 1.993304 2.319030 43 1 0 3.081738 -1.154131 3.233500 44 1 0 -3.091991 4.364677 -1.060508 45 1 0 5.129132 -1.036273 2.247463 46 1 0 3.099785 -0.057465 -1.406816 47 1 0 7.281066 -0.385456 1.238669 48 1 0 5.272542 0.587663 -2.434748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431600 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540680 4.239915 6.293988 0.000000 5 N 4.970682 3.352686 6.050805 2.988048 0.000000 6 N 2.561570 5.333534 8.680314 3.081094 4.858791 7 N 5.886822 4.478635 6.308365 2.866063 1.348703 8 N 7.036942 4.488839 5.889326 4.818889 2.187095 9 N 9.348557 12.826952 15.730914 9.492536 11.207246 10 C 3.803945 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124662 6.347926 2.385806 3.818242 12 C 3.567342 2.871791 6.371921 2.404982 1.449933 13 C 4.983803 2.364455 4.128718 2.416088 2.828512 14 C 3.955610 4.166419 6.375264 2.802739 5.006689 15 C 1.746356 4.157879 7.814800 2.986785 4.301433 16 C 5.213867 1.352761 3.584477 3.725007 3.277917 17 C 6.213842 3.612620 3.610218 2.753721 3.643227 18 C 2.536359 6.247286 9.937057 4.327629 5.674445 19 C 6.522565 2.337692 2.341945 4.861528 4.316159 20 C 7.364248 4.107702 2.351698 4.143024 4.602761 21 C 5.811117 3.371230 5.781130 4.225929 1.342586 22 C 1.716545 5.995265 10.118206 5.053679 5.815422 23 C 7.468892 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626150 11.091682 5.127029 6.670604 25 C 7.006155 4.984591 6.182035 4.081632 2.085743 26 C 4.703887 8.718021 12.396461 6.498145 7.815881 27 C 4.970796 8.037028 11.017748 4.840147 6.750910 28 C 6.078687 9.990679 13.497245 7.423578 8.854247 29 C 6.288970 9.400556 12.238040 6.019588 7.926942 30 C 6.759034 10.296788 13.425186 7.217810 8.903290 31 C 8.193331 11.695011 14.690519 8.455097 10.162332 32 H 2.792832 2.400580 6.054758 3.302509 4.046587 33 H 3.272695 3.866327 7.412066 2.532301 2.078990 34 H 3.202487 2.278893 6.433493 3.348323 2.061012 35 H 4.394535 4.990916 6.926815 2.494248 5.183396 36 H 4.823698 3.993365 5.444766 3.097677 5.134568 37 H 3.897765 4.704104 7.068886 3.827247 5.915907 38 H 5.159506 4.537542 6.334252 0.973320 2.545760 39 H 6.413480 4.488413 4.495865 2.344383 3.920361 40 H 6.938333 2.580920 2.606898 5.831411 4.982441 41 H 8.317804 5.190555 2.588559 4.773380 5.436460 42 H 5.663606 2.948868 5.835314 4.871985 2.129250 43 H 2.453454 6.800089 11.076531 6.085718 6.612027 44 H 7.964271 5.984440 6.601537 4.685592 3.126338 45 H 4.431239 8.694190 12.634214 6.992506 8.053330 46 H 4.896678 7.408952 10.089008 3.905195 6.074176 47 H 6.782671 10.855041 14.494898 8.465775 9.770665 48 H 7.114447 9.877159 12.357465 6.183165 8.238129 6 7 8 9 10 6 N 0.000000 7 N 5.213050 0.000000 8 N 7.033679 2.254750 0.000000 9 N 7.611936 10.915104 12.999641 0.000000 10 C 3.206889 2.970231 4.412214 10.356051 0.000000 11 C 2.485937 4.469582 5.834616 10.039352 1.555972 12 C 3.570996 2.425989 3.601392 10.420295 1.547642 13 C 4.644546 3.296821 4.152703 11.784461 1.531779 14 C 2.988890 5.398866 6.897974 10.052153 2.545246 15 C 1.294836 4.943182 6.469119 8.866297 2.533183 16 C 5.509684 4.078848 4.236193 12.895703 2.562383 17 C 5.449965 3.631914 4.538974 12.153009 2.550189 18 C 1.380146 6.083418 7.830968 6.863176 4.398815 19 C 6.836031 4.971714 4.698937 14.188386 3.855027 20 C 6.787091 4.600593 4.975273 13.505612 3.841294 21 C 6.083288 2.198704 1.321112 12.468804 3.526670 22 C 2.314811 6.483273 7.928777 7.765420 4.756478 23 C 7.360227 5.165077 5.029911 14.439219 4.321657 24 C 2.458583 6.850442 8.760865 5.388364 5.516189 25 C 6.519654 1.322211 1.355001 12.063647 4.072534 26 C 3.738113 8.050731 9.872917 4.831491 6.807115 27 C 2.836746 6.661406 8.755122 4.834419 5.569659 28 C 4.875238 8.935639 10.846701 3.508631 7.909212 29 C 4.221015 7.702930 9.836929 3.510696 6.868971 30 C 5.067930 8.779964 10.830094 2.596129 7.935780 31 C 6.472271 9.935725 12.011151 1.157693 9.264857 32 H 3.327986 4.937060 5.916052 10.937983 2.141586 33 H 3.008507 2.718535 4.206161 9.441040 2.157513 34 H 3.970297 3.301659 3.915420 11.023474 2.200258 35 H 2.739535 5.327521 7.091276 9.251126 2.806103 36 H 4.027283 5.484966 6.791283 11.008427 2.765082 37 H 3.217685 6.406600 7.851176 10.085457 3.493784 38 H 3.787327 2.055987 4.156657 9.706742 1.936222 39 H 5.211050 3.592988 4.925143 11.439169 2.720076 40 H 7.578516 5.772200 5.175246 15.037610 4.716121 41 H 7.525450 5.219542 5.625385 13.909762 4.717131 42 H 6.380270 3.225978 2.153127 13.024880 3.915784 43 H 3.357113 7.312623 8.653648 7.729452 5.767019 44 H 7.255895 2.101735 2.149594 12.313017 4.911035 45 H 4.091214 8.449893 10.113478 5.636346 7.096457 46 H 2.460383 5.891649 8.049085 5.655991 4.780293 47 H 5.841296 9.895587 11.744034 3.485313 8.893000 48 H 4.856593 7.845512 10.043542 3.488451 7.200742 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899844 3.067475 0.000000 15 C 1.507032 2.880914 3.858388 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861006 4.489595 17 C 3.542054 3.664408 1.395382 3.579555 4.885482 18 C 3.669598 4.402635 5.874950 4.267581 2.215946 19 C 4.442734 4.372973 2.449243 4.874253 5.824138 20 C 4.716665 4.819878 2.436325 4.643592 6.140344 21 C 4.798557 2.529156 3.432017 6.006002 5.385184 22 C 3.914223 4.490111 6.155122 4.777228 2.434982 23 C 5.055255 5.077694 2.789881 5.174550 6.508718 24 C 4.936170 5.543217 7.011902 5.306593 3.583482 25 C 5.598206 3.471860 4.012542 6.514086 6.175621 26 C 6.157446 6.692790 8.310473 6.564289 4.720312 27 C 5.215008 5.784324 7.011199 5.353065 4.121113 28 C 7.350308 7.827117 9.413157 7.635925 5.970090 29 C 6.577823 7.063591 8.284027 6.618862 5.506847 30 C 7.530646 7.988528 9.401580 7.659495 6.298417 31 C 8.914325 9.324855 10.709429 8.971026 7.718790 32 H 1.095429 2.815025 2.635608 2.162007 2.117998 33 H 2.858091 1.092910 3.454347 4.178872 2.634330 34 H 2.720605 1.090055 2.898666 4.204882 3.016960 35 H 2.157481 4.159946 3.523206 1.090374 2.728728 36 H 2.170180 4.240169 2.699053 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724393 38 H 3.225214 2.442729 2.695301 3.756877 3.746360 39 H 3.722607 3.918791 2.131554 3.558772 4.902920 40 H 5.163318 5.044049 3.425830 5.671118 6.474750 41 H 5.596465 5.740632 3.423493 5.335331 6.995425 42 H 4.941306 2.862470 3.749866 6.234154 5.516861 43 H 4.949647 5.348129 7.151085 5.826775 3.494800 44 H 6.458201 4.454805 4.800435 7.240785 7.035369 45 H 6.334807 6.870526 8.579547 6.860178 4.840747 46 H 4.564576 5.169138 6.155723 4.606698 3.715730 47 H 8.289897 8.739088 10.402965 8.606330 6.867283 48 H 7.048079 7.497442 8.533745 6.958122 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625055 6.766190 0.000000 19 C 1.383687 2.788941 7.982975 0.000000 20 C 2.755074 1.391803 8.104767 2.427127 0.000000 21 C 3.395265 4.195152 6.845497 4.125617 4.815670 22 C 6.639816 7.243169 1.368150 7.994429 8.515090 23 C 2.362856 2.386722 8.612981 1.386826 1.385510 24 C 7.899695 7.743321 1.475005 9.248453 9.114731 25 C 4.528069 4.168440 7.366863 5.127890 4.802077 26 C 9.115732 9.104486 2.508684 10.478148 10.471449 27 C 8.083082 7.509220 2.482378 9.381945 8.883218 28 C 10.309396 10.096723 3.779163 11.663776 11.475751 29 C 9.405353 8.679556 3.761818 10.686186 10.041436 30 C 10.439424 9.907368 4.267071 11.758600 11.281673 31 C 11.792820 11.132542 5.705489 13.096814 12.495904 32 H 2.764089 3.831341 4.316127 3.979556 4.794498 33 H 4.122070 4.472019 3.633028 5.449174 5.724044 34 H 2.942732 4.213633 4.649283 4.232338 5.214212 35 H 4.573027 3.784603 4.058822 5.593218 4.949782 36 H 3.411226 2.946136 5.332214 4.186732 3.798856 37 H 4.591619 4.581277 4.295029 5.548307 5.534782 38 H 3.968098 2.869798 4.905276 5.021220 4.183401 39 H 3.353201 1.083702 6.545958 3.872586 2.150122 40 H 2.153768 3.871491 8.646206 1.082592 3.412147 41 H 3.838057 2.167692 8.870558 3.399051 1.083166 42 H 3.325611 4.698817 7.067344 3.990337 5.210525 43 H 7.553871 8.277733 2.212280 8.899496 9.537668 44 H 5.402874 4.689237 8.110850 5.874904 5.206816 45 H 9.241459 9.497652 2.735815 10.606300 10.838647 46 H 7.310391 6.540965 2.668081 8.565024 7.904668 47 H 11.247540 11.131488 4.656819 12.610500 12.508957 48 H 9.743484 8.762294 4.632232 10.969233 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762116 8.816988 0.000000 24 C 7.901881 2.538136 9.764026 0.000000 25 C 2.088854 7.688328 5.225829 8.135816 0.000000 26 C 8.987744 3.027555 11.067967 1.400711 9.302695 27 C 8.057211 3.765471 9.706729 1.400391 7.941297 28 C 10.057503 4.409039 12.169339 2.421373 10.168915 29 C 9.232989 4.947550 10.940974 2.420739 8.935988 30 C 10.168179 5.206437 12.112120 2.792237 10.002188 31 C 11.427151 6.620807 13.389055 4.230672 11.116568 32 H 4.774400 4.233345 4.826711 5.696606 5.926569 33 H 3.249123 3.803886 6.104297 4.655727 3.886931 34 H 2.645451 4.416705 5.193219 5.935372 4.133626 35 H 6.318065 4.859678 5.718587 4.846707 6.505310 36 H 5.991697 5.799787 4.319020 6.367224 6.458172 37 H 6.878988 4.684609 5.937447 5.333820 7.534820 38 H 3.772117 5.614017 5.071898 5.602350 3.255210 39 H 4.692600 7.214040 3.374033 7.352002 4.258945 40 H 4.573317 8.508913 2.162247 9.975562 5.821591 41 H 5.656096 9.385061 2.140269 9.782897 5.322704 42 H 1.081180 6.835810 4.883565 8.238920 3.149780 43 H 7.533678 1.079755 9.785987 2.942344 8.472263 44 H 3.132769 8.540829 5.760219 8.751020 1.080327 45 H 9.139776 2.733147 11.313750 2.160953 9.677180 46 H 7.408251 4.024960 8.793172 2.145000 7.176467 47 H 10.935024 5.075460 13.165329 3.406411 11.108266 48 H 9.558128 5.889534 11.092588 3.405886 9.034313 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808064 6.145224 8.076323 7.524023 8.389054 33 H 5.762543 4.920422 6.855458 6.162422 7.027010 34 H 6.969790 6.395015 8.198138 7.714337 8.525877 35 H 6.166398 4.641409 7.104244 5.823579 6.957307 36 H 7.644594 6.332855 8.698368 7.566181 8.664101 37 H 6.465042 5.533129 7.557074 6.773181 7.691326 38 H 6.942794 5.234885 7.799498 6.320823 7.528911 39 H 8.742880 6.938948 9.627172 8.017305 9.304917 40 H 11.147006 10.216028 12.381095 11.547096 12.564319 41 H 11.163820 9.421943 12.094897 10.501537 11.793956 42 H 9.255036 8.556947 10.405255 9.788117 10.647137 43 H 2.921805 4.302902 4.252735 5.302072 5.281039 44 H 9.924060 8.412313 10.688873 9.297051 10.401756 45 H 1.084787 3.403139 2.134885 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350987 3.339251 0.000000 34 H 9.903406 2.571705 1.783319 0.000000 35 H 8.205772 3.061776 4.243989 4.689973 0.000000 36 H 9.947357 2.508139 4.738797 4.530840 1.778306 37 H 9.003847 2.491095 4.902690 4.834320 1.775047 38 H 8.707063 4.038076 2.552165 3.501182 3.437441 39 H 10.461384 4.281573 4.512045 4.671562 3.440997 40 H 13.929025 4.518523 6.127573 4.698459 6.482416 41 H 12.944379 5.766878 6.579905 6.222664 5.499189 42 H 11.953284 4.682256 3.641793 2.538197 6.704510 43 H 6.623920 5.170868 4.620494 5.178660 5.922203 44 H 11.427202 6.866351 4.775777 5.185238 7.120090 45 H 4.588473 6.831217 5.977801 6.980269 6.623127 46 H 4.604583 5.578336 4.409358 5.890574 3.798617 47 H 2.671784 8.954790 7.755409 9.041998 8.119744 48 H 2.672732 8.058513 6.643902 8.252373 6.052199 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949082 4.793308 0.000000 39 H 3.060518 4.610962 2.410150 0.000000 40 H 5.014043 6.223895 5.995097 4.955109 0.000000 41 H 4.447163 6.218907 4.745807 2.505544 4.295545 42 H 6.216399 6.996438 4.582065 5.353166 4.200751 43 H 6.845481 5.663115 6.591536 8.268980 9.347226 44 H 7.142487 8.295394 3.773784 4.623098 6.596852 45 H 7.947827 6.665232 7.468917 9.248046 11.187242 46 H 5.510961 4.939017 4.308258 5.914395 9.450790 47 H 9.680858 8.464052 8.836055 10.687830 13.290776 48 H 7.818631 7.195862 6.408960 7.994749 11.886849 41 42 43 44 45 41 H 0.000000 42 H 6.136560 0.000000 43 H 10.426688 7.484594 0.000000 44 H 5.529360 4.165666 9.327952 0.000000 45 H 11.601992 9.284652 2.275518 10.377852 0.000000 46 H 8.398291 7.975418 4.768179 7.616650 4.293026 47 H 13.148797 11.236072 4.712172 11.638312 2.464152 48 H 10.446131 10.204571 6.321590 9.280075 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891728 0.0619749 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2225366044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1461 421. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000320 -0.000002987 -0.000001714 2 9 0.000000097 -0.000002312 -0.000001107 3 9 0.000000247 0.000001234 -0.000000969 4 8 -0.000000165 0.000001484 0.000000537 5 7 0.000000224 -0.000001027 0.000002418 6 7 0.000000049 0.000000005 -0.000001280 7 7 -0.000000163 0.000000296 0.000003457 8 7 -0.000000216 -0.000000777 0.000004460 9 7 0.000000083 0.000002758 0.000001095 10 6 -0.000000032 0.000000154 -0.000000321 11 6 0.000000224 -0.000000503 -0.000001671 12 6 -0.000000303 -0.000001339 0.000001039 13 6 0.000000364 0.000000414 -0.000000048 14 6 0.000000303 0.000001035 -0.000002781 15 6 -0.000000122 -0.000001256 -0.000001373 16 6 -0.000000281 -0.000000941 -0.000000722 17 6 0.000000008 0.000001807 -0.000000137 18 6 0.000000063 -0.000000889 -0.000001009 19 6 0.000000458 -0.000000565 -0.000000749 20 6 0.000000048 0.000002155 -0.000000361 21 6 -0.000000651 -0.000002070 0.000002850 22 6 0.000000007 -0.000002872 -0.000001302 23 6 -0.000000255 0.000000884 -0.000001211 24 6 0.000000016 -0.000000288 -0.000000573 25 6 -0.000000400 -0.000000178 0.000004075 26 6 -0.000000104 -0.000001132 -0.000000507 27 6 0.000000058 0.000001087 0.000000183 28 6 0.000000288 -0.000000265 -0.000000136 29 6 -0.000000072 0.000002094 0.000000192 30 6 -0.000000213 0.000001221 0.000000385 31 6 -0.000000027 0.000001927 0.000000817 32 1 0.000000104 -0.000001381 -0.000002237 33 1 -0.000000166 -0.000001398 0.000001377 34 1 -0.000000011 -0.000002474 0.000000583 35 1 0.000000095 0.000001874 -0.000002262 36 1 0.000000161 0.000001439 -0.000003034 37 1 0.000000220 0.000000643 -0.000003889 38 1 -0.000000079 0.000001403 0.000001538 39 1 -0.000000016 0.000002770 0.000000037 40 1 -0.000000001 -0.000001539 -0.000001452 41 1 0.000000028 0.000003315 -0.000000285 42 1 -0.000000043 -0.000003091 0.000002465 43 1 0.000000035 -0.000003671 -0.000001115 44 1 -0.000000208 0.000000994 0.000005189 45 1 0.000000045 -0.000002188 -0.000001113 46 1 -0.000000015 0.000001833 0.000000091 47 1 -0.000000029 -0.000000866 -0.000000350 48 1 0.000000026 0.000003182 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005189 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000104 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 DE= -1.50D-11 DEPred=-4.73D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 6.82D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00070 0.00298 0.00385 0.00593 0.00753 Eigenvalues --- 0.00891 0.00954 0.01361 0.01392 0.01504 Eigenvalues --- 0.01590 0.01815 0.01902 0.02094 0.02104 Eigenvalues --- 0.02149 0.02155 0.02181 0.02184 0.02188 Eigenvalues --- 0.02200 0.02208 0.02211 0.02219 0.02237 Eigenvalues --- 0.02255 0.02272 0.02281 0.02290 0.02306 Eigenvalues --- 0.02470 0.02498 0.02559 0.02797 0.03990 Eigenvalues --- 0.04854 0.04990 0.05155 0.05541 0.05635 Eigenvalues --- 0.05742 0.05861 0.06513 0.06700 0.06874 Eigenvalues --- 0.07561 0.08294 0.08436 0.09293 0.12627 Eigenvalues --- 0.14667 0.15557 0.15882 0.15988 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16070 0.16168 0.16583 0.17319 Eigenvalues --- 0.17887 0.20012 0.20493 0.22010 0.22300 Eigenvalues --- 0.22620 0.23191 0.23493 0.23986 0.24161 Eigenvalues --- 0.24244 0.24602 0.24906 0.24992 0.25091 Eigenvalues --- 0.25349 0.25731 0.26043 0.27098 0.27339 Eigenvalues --- 0.28465 0.29013 0.29441 0.30409 0.31564 Eigenvalues --- 0.32747 0.33332 0.33678 0.34118 0.34540 Eigenvalues --- 0.34545 0.34577 0.34618 0.34951 0.35228 Eigenvalues --- 0.35476 0.35480 0.35516 0.35575 0.35616 Eigenvalues --- 0.35681 0.35886 0.35927 0.36171 0.36247 Eigenvalues --- 0.37067 0.39743 0.40897 0.41975 0.42563 Eigenvalues --- 0.43091 0.44191 0.45255 0.45837 0.46359 Eigenvalues --- 0.46598 0.46777 0.47445 0.47507 0.47820 Eigenvalues --- 0.48593 0.49656 0.49824 0.50548 0.52834 Eigenvalues --- 0.53520 0.53860 0.56103 0.57622 0.61134 Eigenvalues --- 0.64354 0.66542 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.64143402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44516 0.55484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.456038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570241 2.611290 2 9 0 -3.549749 -0.898606 1.750514 3 9 0 -6.946870 -0.979069 -1.466062 4 8 0 -0.786283 0.289485 -1.237559 5 7 0 -2.181907 2.002429 0.774028 6 7 0 1.563631 -1.046309 0.241187 7 7 0 -1.975615 2.737077 -0.338059 8 7 0 -3.800822 3.472928 0.762415 9 7 0 8.679468 0.813903 -1.719948 10 6 0 -1.504200 -0.187915 -0.127170 11 6 0 -0.870556 -1.549392 0.280169 12 6 0 -1.370807 0.828634 1.032153 13 6 0 -2.977450 -0.400222 -0.488846 14 6 0 -0.778635 -2.495179 -0.919867 15 6 0 0.492559 -1.364284 0.895632 16 6 0 -3.933676 -0.750496 0.461862 17 6 0 -3.426297 -0.253495 -1.801895 18 6 0 2.660459 -0.940672 1.072217 19 6 0 -5.271356 -0.950470 0.169951 20 6 0 -4.760409 -0.446084 -2.148555 21 6 0 -3.280128 2.444268 1.407453 22 6 0 2.403999 -1.185958 2.393542 23 6 0 -5.659027 -0.791097 -1.152017 24 6 0 3.964021 -0.574782 0.486992 25 6 0 -2.969860 3.607835 -0.299344 26 6 0 5.149498 -0.668334 1.227185 27 6 0 4.019598 -0.123367 -0.837482 28 6 0 6.364306 -0.310098 0.664825 29 6 0 5.230591 0.235811 -1.410036 30 6 0 6.406789 0.144747 -0.658325 31 6 0 7.665783 0.515494 -1.247033 32 1 0 -1.528064 -1.981979 1.042085 33 1 0 -0.323315 1.131731 1.105268 34 1 0 -1.695460 0.405608 1.982873 35 1 0 -0.109856 -2.072035 -1.669934 36 1 0 -1.764798 -2.646823 -1.364719 37 1 0 -0.385474 -3.463403 -0.602729 38 1 0 -1.011313 1.229680 -1.350461 39 1 0 -2.700284 0.009830 -2.562143 40 1 0 -5.980350 -1.217495 0.943275 41 1 0 -5.107025 -0.333155 -3.168532 42 1 0 -3.647045 1.993302 2.319018 43 1 0 3.081739 -1.154153 3.233498 44 1 0 -3.091976 4.364677 -1.060516 45 1 0 5.129130 -1.036266 2.247466 46 1 0 3.099782 -0.057470 -1.406815 47 1 0 7.281062 -0.385441 1.238674 48 1 0 5.272538 0.587666 -2.434746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540686 4.239915 6.293987 0.000000 5 N 4.970692 3.352688 6.050803 2.988047 0.000000 6 N 2.561570 5.333530 8.680314 3.081093 4.858784 7 N 5.886830 4.478640 6.308368 2.866063 1.348703 8 N 7.036952 4.488840 5.889314 4.818884 2.187095 9 N 9.348558 12.826945 15.730914 9.492532 11.207228 10 C 3.803950 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124661 6.347927 2.385806 3.818242 12 C 3.567351 2.871792 6.371919 2.404983 1.449933 13 C 4.983805 2.364455 4.128718 2.416087 2.828511 14 C 3.955605 4.166420 6.375269 2.802738 5.006689 15 C 1.746355 4.157876 7.814800 2.986787 4.301432 16 C 5.213867 1.352761 3.584477 3.725007 3.277917 17 C 6.213845 3.612620 3.610218 2.753720 3.643224 18 C 2.536359 6.247282 9.937057 4.327631 5.674440 19 C 6.522564 2.337691 2.341945 4.861527 4.316158 20 C 7.364250 4.107702 2.351698 4.143024 4.602758 21 C 5.811127 3.371229 5.781118 4.225924 1.342586 22 C 1.716545 5.995262 10.118206 5.053685 5.815425 23 C 7.468892 3.589610 1.338842 4.991854 4.858375 24 C 3.982970 7.626145 11.091682 5.127029 6.670595 25 C 7.006164 4.984595 6.182033 4.081630 2.085743 26 C 4.703887 8.718015 12.396461 6.498144 7.815870 27 C 4.970796 8.037023 11.017748 4.840145 6.750899 28 C 6.078687 9.990672 13.497245 7.423577 8.854234 29 C 6.288971 9.400550 12.238040 6.019585 7.926929 30 C 6.759035 10.296782 13.425186 7.217808 8.903275 31 C 8.193332 11.695004 14.690519 8.455093 10.162316 32 H 2.792830 2.400579 6.054758 3.302509 4.046588 33 H 3.272705 3.866327 7.412065 2.532303 2.078990 34 H 3.202495 2.278892 6.433490 3.348323 2.061013 35 H 4.394529 4.990918 6.926825 2.494249 5.183397 36 H 4.823695 3.993368 5.444772 3.097671 5.134566 37 H 3.897759 4.704102 7.068888 3.827248 5.915907 38 H 5.159512 4.537543 6.334254 0.973320 2.545758 39 H 6.413483 4.488413 4.495866 2.344382 3.920357 40 H 6.938331 2.580920 2.606898 5.831411 4.982441 41 H 8.317806 5.190555 2.588559 4.773379 5.436456 42 H 5.663616 2.948863 5.835295 4.871980 2.129250 43 H 2.453454 6.800087 11.076531 6.085725 6.612033 44 H 7.964279 5.984445 6.601537 4.685589 3.126338 45 H 4.431239 8.694185 12.634214 6.992506 8.053320 46 H 4.896678 7.408948 10.089008 3.905193 6.074167 47 H 6.782671 10.855035 14.494898 8.465774 9.770650 48 H 7.114447 9.877153 12.357465 6.183162 8.238115 6 7 8 9 10 6 N 0.000000 7 N 5.213041 0.000000 8 N 7.033671 2.254750 0.000000 9 N 7.611936 10.915081 12.999622 0.000000 10 C 3.206886 2.970233 4.412211 10.356045 0.000000 11 C 2.485937 4.469583 5.834613 10.039352 1.555972 12 C 3.570989 2.425989 3.601391 10.420283 1.547642 13 C 4.644545 3.296824 4.152696 11.784458 1.531779 14 C 2.988893 5.398867 6.897970 10.052157 2.545246 15 C 1.294837 4.943181 6.469118 8.866297 2.533183 16 C 5.509682 4.078852 4.236188 12.895699 2.562383 17 C 5.449966 3.631916 4.538963 12.153008 2.550189 18 C 1.380146 6.083411 7.830963 6.863176 4.398813 19 C 6.836030 4.971718 4.698929 14.188383 3.855027 20 C 6.787092 4.600596 4.975260 13.505612 3.841294 21 C 6.083280 2.198704 1.321113 12.468787 3.526666 22 C 2.314811 6.483275 7.928782 7.765420 4.756480 23 C 7.360227 5.165081 5.029900 14.439217 4.321657 24 C 2.458583 6.850430 8.760856 5.388364 5.516186 25 C 6.519645 1.322211 1.355001 12.063624 4.072533 26 C 3.738114 8.050716 9.872906 4.831491 6.807112 27 C 2.836745 6.661392 8.755111 4.834419 5.569655 28 C 4.875239 8.935621 10.846687 3.508632 7.909208 29 C 4.221014 7.702913 9.836914 3.510696 6.868967 30 C 5.067929 8.779945 10.830078 2.596129 7.935776 31 C 6.472270 9.935704 12.011133 1.157693 9.264852 32 H 3.327987 4.937062 5.916051 10.937984 2.141586 33 H 3.008498 2.718533 4.206162 9.441025 2.157513 34 H 3.970291 3.301659 3.915420 11.023462 2.200257 35 H 2.739536 5.327523 7.091274 9.251127 2.806104 36 H 4.027285 5.484966 6.791277 11.008429 2.765079 37 H 3.217693 6.406601 7.851172 10.085469 3.493783 38 H 3.787322 2.055987 4.156653 9.706731 1.936222 39 H 5.211052 3.592989 4.925131 11.439169 2.720075 40 H 7.578514 5.772205 5.175241 15.037605 4.716121 41 H 7.525452 5.219543 5.625369 13.909764 4.717131 42 H 6.380264 3.225978 2.153126 13.024867 3.915780 43 H 3.357113 7.312627 8.653657 7.729453 5.767022 44 H 7.255885 2.101735 2.149594 12.312990 4.911035 45 H 4.091215 8.449879 10.113469 5.636346 7.096455 46 H 2.460381 5.891638 8.049075 5.655991 4.780289 47 H 5.841297 9.895569 11.744019 3.485313 8.892996 48 H 4.856592 7.845495 10.043527 3.488451 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067477 0.000000 15 C 1.507032 2.880913 3.858388 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861008 4.489594 17 C 3.542055 3.664406 1.395382 3.579559 4.885483 18 C 3.669598 4.402630 5.874949 4.267582 2.215946 19 C 4.442735 4.372972 2.449243 4.874256 5.824137 20 C 4.716666 4.819876 2.436325 4.643597 6.140345 21 C 4.798554 2.529156 3.432009 6.005999 5.385183 22 C 3.914223 4.490114 6.155123 4.777227 2.434981 23 C 5.055256 5.077692 2.789880 5.174555 6.508719 24 C 4.936170 5.543209 7.011901 5.306596 3.583482 25 C 5.598205 3.471860 4.012541 6.514084 6.175620 26 C 6.157447 6.692781 8.310471 6.564293 4.720312 27 C 5.215008 5.784315 7.011197 5.353066 4.121112 28 C 7.350309 7.827107 9.413155 7.635930 5.970091 29 C 6.577822 7.063581 8.284025 6.618864 5.506846 30 C 7.530646 7.988517 9.401577 7.659499 6.298418 31 C 8.914325 9.324843 10.709426 8.971030 7.718790 32 H 1.095429 2.815027 2.635608 2.162007 2.117998 33 H 2.858091 1.092910 3.454347 4.178871 2.634329 34 H 2.720605 1.090055 2.898664 4.204882 3.016959 35 H 2.157480 4.159946 3.523212 1.090374 2.728726 36 H 2.170180 4.240168 2.699054 1.092432 3.442347 37 H 2.162927 4.697372 4.014273 1.092066 2.724395 38 H 3.225214 2.442728 2.695302 3.756877 3.746360 39 H 3.722608 3.918789 2.131554 3.558775 4.902922 40 H 5.163318 5.044049 3.425830 5.671121 6.474748 41 H 5.596467 5.740630 3.423493 5.335336 6.995428 42 H 4.941303 2.862470 3.749855 6.234149 5.516859 43 H 4.949647 5.348134 7.151086 5.826772 3.494800 44 H 6.458200 4.454804 4.800435 7.240784 7.035368 45 H 6.334808 6.870518 8.579546 6.860183 4.840748 46 H 4.564574 5.169131 6.155721 4.606698 3.715729 47 H 8.289898 8.739077 10.402962 8.606335 6.867284 48 H 7.048077 7.497432 8.533742 6.958124 6.144081 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766191 0.000000 19 C 1.383687 2.788941 7.982974 0.000000 20 C 2.755074 1.391803 8.104768 2.427127 0.000000 21 C 3.395259 4.195141 6.845493 4.125609 4.815657 22 C 6.639815 7.243172 1.368150 7.994428 8.515092 23 C 2.362856 2.386722 8.612980 1.386826 1.385510 24 C 7.899692 7.743322 1.475005 9.248451 9.114732 25 C 4.528070 4.168436 7.366858 5.127891 4.802073 26 C 9.115729 9.104487 2.508684 10.478145 10.471450 27 C 8.083079 7.509220 2.482378 9.381943 8.883219 28 C 10.309393 10.096723 3.779163 11.663773 11.475751 29 C 9.405349 8.679556 3.761818 10.686183 10.041437 30 C 10.439420 9.907367 4.267071 11.758597 11.281674 31 C 11.792816 11.132541 5.705490 13.096811 12.495904 32 H 2.764088 3.831341 4.316127 3.979556 4.794498 33 H 4.122070 4.472018 3.633023 5.449173 5.724043 34 H 2.942730 4.213631 4.649279 4.232336 5.214210 35 H 4.573032 3.784612 4.058820 5.593225 4.949791 36 H 3.411230 2.946137 5.332214 4.186738 3.798860 37 H 4.591618 4.581279 4.295035 5.548307 5.534785 38 H 3.968100 2.869799 4.905274 5.021222 4.183402 39 H 3.353201 1.083702 6.545960 3.872586 2.150122 40 H 2.153768 3.871491 8.646203 1.082592 3.412147 41 H 3.838057 2.167692 8.870561 3.399051 1.083166 42 H 3.325599 4.698803 7.067342 3.990322 5.210508 43 H 7.553871 8.277736 2.212281 8.899495 9.537670 44 H 5.402877 4.689234 8.110844 5.874907 5.206814 45 H 9.241456 9.497653 2.735816 10.606297 10.838648 46 H 7.310389 6.540966 2.668081 8.565022 7.904670 47 H 11.247536 11.131488 4.656819 12.610497 12.508958 48 H 9.743480 8.762294 4.632232 10.969230 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816172 0.000000 23 C 4.762104 8.816988 0.000000 24 C 7.901873 2.538136 9.764025 0.000000 25 C 2.088854 7.688332 5.225827 8.135805 0.000000 26 C 8.987734 3.027554 11.067966 1.400711 9.302681 27 C 8.057200 3.765471 9.706728 1.400391 7.941284 28 C 10.057491 4.409039 12.169338 2.421373 10.168897 29 C 9.232977 4.947551 10.940973 2.420739 8.935971 30 C 10.168165 5.206437 12.112119 2.792237 10.002170 31 C 11.427136 6.620808 13.389054 4.230672 11.116546 32 H 4.774398 4.233344 4.826711 5.696607 5.926570 33 H 3.249125 3.803889 6.104296 4.655717 3.886930 34 H 2.645451 4.416706 5.193217 5.935364 4.133626 35 H 6.318063 4.859674 5.718595 4.846707 6.505310 36 H 5.991691 5.799786 4.319025 6.367225 6.458169 37 H 6.878984 4.684608 5.937448 5.333829 7.534819 38 H 3.772112 5.614020 5.071899 5.602345 3.255207 39 H 4.692589 7.214043 3.374033 7.352003 4.258940 40 H 4.573310 8.508911 2.162247 9.975559 5.821594 41 H 5.656083 9.385064 2.140268 9.782899 5.322698 42 H 1.081180 6.835816 4.883547 8.238914 3.149780 43 H 7.533686 1.079755 9.785987 2.942344 8.472270 44 H 3.132769 8.540831 5.760219 8.751007 1.080327 45 H 9.139768 2.733146 11.313750 2.160953 9.677167 46 H 7.408242 4.024961 8.793172 2.145000 7.176456 47 H 10.935011 5.075460 13.165328 3.406412 11.108248 48 H 9.558115 5.889535 11.092587 3.405886 9.034296 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808065 6.145223 8.076324 7.524022 8.389055 33 H 5.762532 4.920411 6.855445 6.162410 7.026997 34 H 6.969782 6.395006 8.198128 7.714327 8.525867 35 H 6.166399 4.641409 7.104245 5.823579 6.957308 36 H 7.644598 6.332855 8.698371 7.566182 8.664103 37 H 6.465053 5.533137 7.557086 6.773191 7.691337 38 H 6.942788 5.234879 7.799490 6.320814 7.528902 39 H 8.742882 6.938949 9.627173 8.017306 9.304918 40 H 11.147003 10.216025 12.381091 11.547093 12.564315 41 H 11.163823 9.421946 12.094900 10.501540 11.793958 42 H 9.255030 8.556939 10.405246 9.788107 10.647127 43 H 2.921804 4.302904 4.252735 5.302073 5.281040 44 H 9.924044 8.412299 10.688853 9.297032 10.401735 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350973 3.339252 0.000000 34 H 9.903395 2.571707 1.783319 0.000000 35 H 8.205773 3.061776 4.243987 4.689973 0.000000 36 H 9.947360 2.508140 4.738795 4.530840 1.778305 37 H 9.003859 2.491093 4.902690 4.834320 1.775048 38 H 8.707053 4.038077 2.552163 3.501180 3.437442 39 H 10.461384 4.281572 4.512044 4.671560 3.441005 40 H 13.929021 4.518523 6.127573 4.698458 6.482422 41 H 12.944381 5.766878 6.579904 6.222662 5.499200 42 H 11.953273 4.682253 3.641796 2.538198 6.704506 43 H 6.623922 5.170867 4.620501 5.178663 5.922198 44 H 11.427177 6.866352 4.775776 5.185238 7.120090 45 H 4.588473 6.831219 5.977791 6.980261 6.623128 46 H 4.604583 5.578334 4.409349 5.890567 3.798616 47 H 2.671784 8.954791 7.755396 9.041988 8.119746 48 H 2.672732 8.058512 6.643890 8.252363 6.052199 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793308 0.000000 39 H 3.060517 4.610964 2.410151 0.000000 40 H 5.014049 6.223895 5.995099 4.955109 0.000000 41 H 4.447166 6.218910 4.745808 2.505544 4.295545 42 H 6.216392 6.996433 4.582060 5.353153 4.200737 43 H 6.845479 5.663112 6.591542 8.268984 9.347223 44 H 7.142483 8.295393 3.773782 4.623093 6.596857 45 H 7.947832 6.665243 7.468912 9.248048 11.187238 46 H 5.510959 4.939022 4.308253 5.914396 9.450787 47 H 9.680862 8.464065 8.836047 10.687831 13.290772 48 H 7.818630 7.195870 6.408950 7.994749 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136542 0.000000 43 H 10.426691 7.484603 0.000000 44 H 5.529356 4.165666 9.327958 0.000000 45 H 11.601995 9.284647 2.275515 10.377838 0.000000 46 H 8.398294 7.975411 4.768181 7.616638 4.293026 47 H 13.148799 11.236062 4.712171 11.638291 2.464152 48 H 10.446133 10.204560 6.321592 9.280055 4.957906 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488716 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891728 0.0619750 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228958356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000371 -0.000002882 -0.000001584 2 9 0.000000118 -0.000002314 -0.000001025 3 9 0.000000329 0.000001204 -0.000000982 4 8 -0.000000095 0.000001468 0.000000687 5 7 0.000000454 -0.000001054 0.000002487 6 7 -0.000000139 -0.000000202 -0.000001233 7 7 -0.000000326 0.000000350 0.000003584 8 7 -0.000000060 -0.000000792 0.000004621 9 7 0.000000030 0.000002644 0.000001115 10 6 -0.000000030 0.000000240 -0.000000511 11 6 0.000000263 -0.000000536 -0.000001702 12 6 -0.000000307 -0.000001328 0.000001053 13 6 0.000000301 0.000000346 0.000000159 14 6 0.000000280 0.000001053 -0.000002760 15 6 -0.000000087 -0.000001164 -0.000001567 16 6 -0.000000221 -0.000000935 -0.000000911 17 6 -0.000000058 0.000001824 -0.000000208 18 6 0.000000222 -0.000000938 -0.000000828 19 6 0.000000476 -0.000000584 -0.000000781 20 6 0.000000149 0.000002173 -0.000000417 21 6 -0.000000862 -0.000001934 0.000002746 22 6 -0.000000116 -0.000002793 -0.000001382 23 6 -0.000000417 0.000000858 -0.000001131 24 6 0.000000062 -0.000000317 -0.000000486 25 6 -0.000000404 -0.000000258 0.000003815 26 6 -0.000000067 -0.000001111 -0.000000524 27 6 0.000000165 0.000001220 0.000000017 28 6 0.000000265 -0.000000270 -0.000000283 29 6 -0.000000064 0.000002072 0.000000234 30 6 -0.000000189 0.000001215 0.000000401 31 6 -0.000000104 0.000001958 0.000000843 32 1 0.000000081 -0.000001372 -0.000002229 33 1 -0.000000151 -0.000001380 0.000001382 34 1 -0.000000013 -0.000002485 0.000000632 35 1 0.000000099 0.000001883 -0.000002290 36 1 0.000000152 0.000001410 -0.000003036 37 1 0.000000236 0.000000658 -0.000003908 38 1 -0.000000109 0.000001381 0.000001508 39 1 -0.000000047 0.000002794 0.000000031 40 1 -0.000000004 -0.000001560 -0.000001446 41 1 0.000000035 0.000003306 -0.000000299 42 1 -0.000000000 -0.000003129 0.000002496 43 1 0.000000048 -0.000003655 -0.000001112 44 1 -0.000000253 0.000000998 0.000005204 45 1 0.000000045 -0.000002208 -0.000001066 46 1 -0.000000034 0.000001863 0.000000093 47 1 -0.000000044 -0.000000903 -0.000000333 48 1 0.000000018 0.000003185 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000084 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 DE= -1.27D-11 DEPred=-1.46D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.54D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00314 0.00370 0.00497 0.00791 Eigenvalues --- 0.00877 0.00940 0.01270 0.01385 0.01505 Eigenvalues --- 0.01581 0.01803 0.01863 0.02092 0.02113 Eigenvalues --- 0.02138 0.02150 0.02157 0.02183 0.02188 Eigenvalues --- 0.02202 0.02208 0.02209 0.02222 0.02233 Eigenvalues --- 0.02237 0.02271 0.02274 0.02281 0.02315 Eigenvalues --- 0.02439 0.02497 0.02538 0.02781 0.03996 Eigenvalues --- 0.04723 0.04885 0.05143 0.05544 0.05630 Eigenvalues --- 0.05737 0.05815 0.06317 0.06627 0.06744 Eigenvalues --- 0.07563 0.08172 0.08388 0.09274 0.12633 Eigenvalues --- 0.14566 0.15466 0.15834 0.15955 0.15995 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16011 Eigenvalues --- 0.16014 0.16039 0.16094 0.16458 0.17285 Eigenvalues --- 0.17744 0.19480 0.20477 0.21983 0.22230 Eigenvalues --- 0.22593 0.22825 0.23506 0.23944 0.24170 Eigenvalues --- 0.24241 0.24605 0.24692 0.24913 0.25005 Eigenvalues --- 0.25338 0.25514 0.25868 0.27302 0.27413 Eigenvalues --- 0.28131 0.28823 0.29211 0.29482 0.31542 Eigenvalues --- 0.32284 0.32759 0.33630 0.34164 0.34423 Eigenvalues --- 0.34517 0.34573 0.34604 0.34929 0.35221 Eigenvalues --- 0.35315 0.35477 0.35514 0.35567 0.35612 Eigenvalues --- 0.35617 0.35725 0.35922 0.36142 0.36266 Eigenvalues --- 0.37011 0.39712 0.40486 0.41973 0.42383 Eigenvalues --- 0.43106 0.43675 0.44748 0.45350 0.46165 Eigenvalues --- 0.46636 0.46737 0.47361 0.47479 0.47842 Eigenvalues --- 0.47877 0.48527 0.49892 0.50449 0.52845 Eigenvalues --- 0.52982 0.53650 0.55767 0.57016 0.61063 Eigenvalues --- 0.62795 0.65809 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.32704494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55863508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 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0.00000 1.26081 D48 -3.03598 -0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10901 0.00000 0.00000 0.00000 0.00000 0.10901 D50 1.18991 -0.00000 0.00000 0.00000 0.00000 1.18991 D51 -1.94830 -0.00000 0.00000 0.00000 0.00000 -1.94829 D52 -0.92877 -0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21622 -0.00000 0.00000 0.00000 0.00000 2.21622 D54 1.10973 0.00000 0.00000 0.00000 0.00000 1.10973 D55 -0.99054 -0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12782 -0.00000 0.00000 0.00000 0.00000 3.12782 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12395 -0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03548 0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86266 -0.00000 0.00000 -0.00000 -0.00000 1.86266 D64 -1.27729 -0.00000 0.00000 -0.00000 -0.00000 -1.27730 D65 -2.26064 0.00000 0.00000 -0.00000 -0.00000 -2.26064 D66 0.88259 0.00000 0.00000 -0.00000 -0.00000 0.88258 D67 -0.17241 -0.00000 0.00000 -0.00000 -0.00000 -0.17241 D68 2.97082 0.00000 0.00000 -0.00000 -0.00000 2.97082 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D77 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D79 0.00309 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00803 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12538 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D87 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.95274 -0.00000 0.00000 -0.00003 -0.00003 -2.95277 D90 0.18919 -0.00000 0.00000 -0.00003 -0.00003 0.18916 D91 0.19852 -0.00000 0.00000 -0.00003 -0.00003 0.19850 D92 -2.94274 -0.00000 0.00000 -0.00003 -0.00003 -2.94276 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 0.00000 -0.00000 -0.00000 0.02355 D103 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.101981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570248 2.611283 2 9 0 -3.549749 -0.898608 1.750511 3 9 0 -6.946871 -0.979075 -1.466065 4 8 0 -0.786287 0.289491 -1.237562 5 7 0 -2.181907 2.002429 0.774034 6 7 0 1.563632 -1.046309 0.241182 7 7 0 -1.975627 2.737075 -0.338055 8 7 0 -3.800814 3.472938 0.762443 9 7 0 8.679473 0.813891 -1.719945 10 6 0 -1.504202 -0.187913 -0.127173 11 6 0 -0.870556 -1.549391 0.280161 12 6 0 -1.370806 0.828633 1.032152 13 6 0 -2.977452 -0.400220 -0.488849 14 6 0 -0.778633 -2.495173 -0.919879 15 6 0 0.492559 -1.364285 0.895626 16 6 0 -3.933677 -0.750497 0.461860 17 6 0 -3.426300 -0.253492 -1.801897 18 6 0 2.660458 -0.940672 1.072215 19 6 0 -5.271356 -0.950474 0.169949 20 6 0 -4.760411 -0.446083 -2.148557 21 6 0 -3.280116 2.444274 1.407475 22 6 0 2.403995 -1.185958 2.393539 23 6 0 -5.659028 -0.791101 -1.152019 24 6 0 3.964021 -0.574781 0.486992 25 6 0 -2.969870 3.607837 -0.299329 26 6 0 5.149493 -0.668303 1.227197 27 6 0 4.019605 -0.123398 -0.837492 28 6 0 6.364302 -0.310070 0.664838 29 6 0 5.230599 0.235777 -1.410046 30 6 0 6.406791 0.144742 -0.658323 31 6 0 7.665787 0.515485 -1.247030 32 1 0 -1.528064 -1.981981 1.042074 33 1 0 -0.323315 1.131730 1.105264 34 1 0 -1.695456 0.405603 1.982872 35 1 0 -0.109853 -2.072026 -1.669943 36 1 0 -1.764796 -2.646816 -1.364733 37 1 0 -0.385472 -3.463398 -0.602744 38 1 0 -1.011322 1.229685 -1.350463 39 1 0 -2.700287 0.009834 -2.562145 40 1 0 -5.980349 -1.217501 0.943272 41 1 0 -5.107028 -0.333154 -3.168534 42 1 0 -3.647023 1.993312 2.319046 43 1 0 3.081733 -1.154155 3.233497 44 1 0 -3.091992 4.364678 -1.060501 45 1 0 5.129121 -1.036208 2.247488 46 1 0 3.099793 -0.057523 -1.406835 47 1 0 7.281055 -0.385390 1.238696 48 1 0 5.272551 0.587607 -2.434764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540688 4.239916 6.293987 0.000000 5 N 4.970690 3.352687 6.050809 2.988049 0.000000 6 N 2.561570 5.333531 8.680315 3.081098 4.858786 7 N 5.886833 4.478634 6.308363 2.866062 1.348703 8 N 7.036948 4.488844 5.889341 4.818893 2.187096 9 N 9.348559 12.826948 15.730919 9.492539 11.207236 10 C 3.803949 2.866191 5.660496 1.405802 2.463546 11 C 2.836441 3.124663 6.347925 2.385806 3.818243 12 C 3.567349 2.871792 6.371922 2.404982 1.449933 13 C 4.983803 2.364455 4.128718 2.416087 2.828513 14 C 3.955605 4.166424 6.375267 2.802738 5.006690 15 C 1.746355 4.157876 7.814799 2.986790 4.301432 16 C 5.213864 1.352760 3.584477 3.725007 3.277919 17 C 6.213842 3.612620 3.610218 2.753720 3.643229 18 C 2.536359 6.247281 9.937057 4.327634 5.674439 19 C 6.522560 2.337691 2.341945 4.861527 4.316161 20 C 7.364247 4.107702 2.351698 4.143023 4.602764 21 C 5.811121 3.371237 5.781145 4.225931 1.342586 22 C 1.716545 5.995258 10.118203 5.053686 5.815420 23 C 7.468888 3.589610 1.338842 4.991853 4.858380 24 C 3.982970 7.626144 11.091683 5.127034 6.670595 25 C 7.006165 4.984591 6.182036 4.081633 2.085744 26 C 4.703887 8.718010 12.396461 6.498145 7.815855 27 C 4.970797 8.037028 11.017752 4.840158 6.750919 28 C 6.078687 9.990669 13.497245 7.423579 8.854224 29 C 6.288972 9.400556 12.238046 6.019597 7.926949 30 C 6.759036 10.296784 13.425189 7.217814 8.903280 31 C 8.193332 11.695006 14.690523 8.455100 10.162323 32 H 2.792830 2.400581 6.054754 3.302509 4.046589 33 H 3.272707 3.866328 7.412066 2.532301 2.078990 34 H 3.202489 2.278894 6.433495 3.348323 2.061013 35 H 4.394529 4.990922 6.926826 2.494249 5.183399 36 H 4.823695 3.993373 5.444771 3.097668 5.134567 37 H 3.897759 4.704105 7.068885 3.827248 5.915908 38 H 5.159516 4.537542 6.334250 0.973320 2.545760 39 H 6.413481 4.488413 4.495865 2.344381 3.920363 40 H 6.938327 2.580920 2.606897 5.831411 4.982445 41 H 8.317803 5.190555 2.588559 4.773378 5.436462 42 H 5.663606 2.948880 5.835336 4.871989 2.129250 43 H 2.453454 6.800081 11.076526 6.085726 6.612026 44 H 7.964281 5.984439 6.601536 4.685592 3.126339 45 H 4.431238 8.694176 12.634212 6.992503 8.053293 46 H 4.896680 7.408958 10.089015 3.905213 6.074204 47 H 6.782671 10.855029 14.494897 8.465773 9.770632 48 H 7.114449 9.877162 12.357473 6.183177 8.238146 6 7 8 9 10 6 N 0.000000 7 N 5.213047 0.000000 8 N 7.033675 2.254750 0.000000 9 N 7.611935 10.915101 12.999629 0.000000 10 C 3.206888 2.970231 4.412219 10.356050 0.000000 11 C 2.485937 4.469582 5.834620 10.039352 1.555972 12 C 3.570990 2.425990 3.601392 10.420287 1.547642 13 C 4.644547 3.296818 4.152711 11.784463 1.531779 14 C 2.988892 5.398864 6.897980 10.052153 2.545247 15 C 1.294837 4.943184 6.469120 8.866297 2.533184 16 C 5.509683 4.078845 4.236201 12.895702 2.562384 17 C 5.449968 3.631911 4.538985 12.153014 2.550188 18 C 1.380146 6.083417 7.830960 6.863177 4.398814 19 C 6.836031 4.971711 4.698948 14.188387 3.855027 20 C 6.787093 4.600590 4.975286 13.505618 3.841294 21 C 6.083281 2.198704 1.321113 12.468789 3.526674 22 C 2.314811 6.483277 7.928773 7.765422 4.756478 23 C 7.360228 5.165075 5.029925 14.439222 4.321657 24 C 2.458583 6.850439 8.760854 5.388365 5.516188 25 C 6.519652 1.322212 1.355001 12.063642 4.072535 26 C 3.738116 8.050711 9.872885 4.831491 6.807110 27 C 2.836742 6.661423 8.755134 4.834419 5.569664 28 C 4.875240 8.935620 10.846670 3.508632 7.909207 29 C 4.221013 7.702944 9.836937 3.510696 6.868975 30 C 5.067929 8.779961 10.830082 2.596129 7.935779 31 C 6.472270 9.935722 12.011139 1.157693 9.264856 32 H 3.327987 4.937060 5.916057 10.937983 2.141586 33 H 3.008498 2.718537 4.206160 9.441028 2.157512 34 H 3.970288 3.301660 3.915420 11.023462 2.200257 35 H 2.739534 5.327522 7.091285 9.251123 2.806105 36 H 4.027284 5.484961 6.791290 11.008425 2.765079 37 H 3.217692 6.406600 7.851181 10.085463 3.493783 38 H 3.787330 2.055986 4.156660 9.706746 1.936222 39 H 5.211054 3.592986 4.925153 11.439176 2.720075 40 H 7.578515 5.772198 5.175258 15.037609 4.716121 41 H 7.525454 5.219539 5.625399 13.909771 4.717131 42 H 6.380262 3.225978 2.153127 13.024861 3.915791 43 H 3.357114 7.312629 8.653643 7.729456 5.767021 44 H 7.255893 2.101735 2.149595 12.313015 4.911035 45 H 4.091220 8.449861 10.113431 5.636345 7.096449 46 H 2.460375 5.891686 8.049118 5.655991 4.780303 47 H 5.841299 9.895559 11.743991 3.485313 8.892993 48 H 4.856588 7.845539 10.043566 3.488451 7.200749 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507032 2.880913 3.858389 2.488150 0.000000 16 C 3.170797 3.063852 1.393165 3.861010 4.489594 17 C 3.542053 3.664408 1.395382 3.579557 4.885483 18 C 3.669598 4.402628 5.874949 4.267582 2.215946 19 C 4.442734 4.372974 2.449243 4.874257 5.824136 20 C 4.716664 4.819878 2.436325 4.643595 6.140344 21 C 4.798560 2.529156 3.432025 6.006008 5.385183 22 C 3.914223 4.490109 6.155121 4.777227 2.434981 23 C 5.055255 5.077694 2.789880 5.174554 6.508718 24 C 4.936171 5.543208 7.011903 5.306595 3.583482 25 C 5.598207 3.471861 4.012542 6.514087 6.175623 26 C 6.157450 6.692769 8.310470 6.564302 4.720314 27 C 5.215005 5.784329 7.011204 5.353054 4.121110 28 C 7.350311 7.827098 9.413155 7.635936 5.970092 29 C 6.577820 7.063594 8.284032 6.618853 5.506845 30 C 7.530646 7.988520 9.401581 7.659496 6.298418 31 C 8.914325 9.324846 10.709430 8.971027 7.718790 32 H 1.095428 2.815028 2.635606 2.162007 2.117997 33 H 2.858090 1.092910 3.454347 4.178869 2.634329 34 H 2.720604 1.090055 2.898666 4.204882 3.016955 35 H 2.157480 4.159945 3.523214 1.090374 2.728725 36 H 2.170180 4.240168 2.699055 1.092432 3.442347 37 H 2.162927 4.697372 4.014273 1.092066 2.724395 38 H 3.225215 2.442730 2.695299 3.756876 3.746365 39 H 3.722606 3.918791 2.131554 3.558772 4.902922 40 H 5.163318 5.044051 3.425830 5.671123 6.474748 41 H 5.596464 5.740632 3.423493 5.335333 6.995427 42 H 4.941312 2.862470 3.749879 6.234164 5.516858 43 H 4.949646 5.348128 7.151083 5.826773 3.494799 44 H 6.458201 4.454805 4.800433 7.240785 7.035371 45 H 6.334814 6.870497 8.579542 6.860200 4.840752 46 H 4.564569 5.169157 6.155732 4.606674 3.715726 47 H 8.289901 8.739063 10.402960 8.606346 6.867285 48 H 7.048074 7.497453 8.533752 6.958106 6.144079 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766192 0.000000 19 C 1.383686 2.788941 7.982972 0.000000 20 C 2.755074 1.391803 8.104769 2.427127 0.000000 21 C 3.395275 4.195162 6.845486 4.125630 4.815683 22 C 6.639812 7.243170 1.368150 7.994424 8.515090 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899692 7.743325 1.475005 9.248451 9.114735 25 C 4.528068 4.168441 7.366862 5.127890 4.802077 26 C 9.115727 9.104487 2.508685 10.478143 10.471451 27 C 8.083085 7.509227 2.482378 9.381948 8.883225 28 C 10.309391 10.096725 3.779164 11.663772 11.475754 29 C 9.405356 8.679563 3.761818 10.686189 10.041444 30 C 10.439423 9.907373 4.267072 11.758599 11.281679 31 C 11.792819 11.132547 5.705490 13.096814 12.495910 32 H 2.764087 3.831338 4.316126 3.979554 4.794494 33 H 4.122071 4.472018 3.633021 5.449175 5.724043 34 H 2.942733 4.213633 4.649273 4.232339 5.214213 35 H 4.573035 3.784613 4.058820 5.593227 4.949792 36 H 3.411233 2.946134 5.332214 4.186739 3.798857 37 H 4.591620 4.581277 4.295035 5.548306 5.534782 38 H 3.968097 2.869795 4.905281 5.021218 4.183398 39 H 3.353201 1.083702 6.545962 3.872586 2.150122 40 H 2.153768 3.871491 8.646202 1.082592 3.412146 41 H 3.838057 2.167692 8.870561 3.399051 1.083166 42 H 3.325628 4.698832 7.067331 3.990358 5.210543 43 H 7.553866 8.277734 2.212281 8.899489 9.537667 44 H 5.402872 4.689235 8.110850 5.874902 5.206814 45 H 9.241451 9.497652 2.735817 10.606293 10.838648 46 H 7.310399 6.540976 2.668080 8.565030 7.904678 47 H 11.247532 11.131489 4.656820 12.610494 12.508959 48 H 9.743489 8.762304 4.632232 10.969238 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816160 0.000000 23 C 4.762130 8.816985 0.000000 24 C 7.901868 2.538137 9.764026 0.000000 25 C 2.088854 7.688331 5.225830 8.135812 0.000000 26 C 8.987711 3.027553 11.067965 1.400712 9.302672 27 C 8.057217 3.765474 9.706734 1.400391 7.941315 28 C 10.057472 4.409038 12.169339 2.421374 10.168893 29 C 9.232993 4.947553 10.940979 2.420739 8.936003 30 C 10.168164 5.206439 12.112123 2.792237 10.002184 31 C 11.427136 6.620809 13.389058 4.230672 11.116563 32 H 4.774405 4.233344 4.826707 5.696606 5.926570 33 H 3.249120 3.803886 6.104297 4.655716 3.886932 34 H 2.645451 4.416697 5.193221 5.935359 4.133627 35 H 6.318072 4.859675 5.718597 4.846706 6.505315 36 H 5.991705 5.799787 4.319024 6.367225 6.458170 37 H 6.878992 4.684610 5.937446 5.333828 7.534821 38 H 3.772118 5.614025 5.071895 5.602355 3.255211 39 H 4.692609 7.214043 3.374032 7.352007 4.258947 40 H 4.573330 8.508907 2.162247 9.975559 5.821592 41 H 5.656109 9.385062 2.140268 9.782902 5.322705 42 H 1.081180 6.835798 4.883586 8.238903 3.149780 43 H 7.533670 1.079755 9.785983 2.942345 8.472268 44 H 3.132770 8.540833 5.760217 8.751017 1.080327 45 H 9.139730 2.733143 11.313747 2.160953 9.677142 46 H 7.408277 4.024964 8.793179 2.145000 7.176506 47 H 10.934982 5.075459 13.165328 3.406412 11.108233 48 H 9.558145 5.889538 11.092595 3.405886 9.034343 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808068 6.145220 8.076326 7.524020 8.389054 33 H 5.762517 4.920427 6.855434 6.162424 7.026999 34 H 6.969767 6.395015 8.198116 7.714335 8.525865 35 H 6.166407 4.641395 7.104251 5.823567 6.957305 36 H 7.644606 6.332844 8.698377 7.566171 8.664101 37 H 6.465066 5.533119 7.557096 6.773174 7.691333 38 H 6.942790 5.234902 7.799495 6.320837 7.528915 39 H 8.742884 6.938957 9.627177 8.017315 9.304924 40 H 11.147000 10.216030 12.381089 11.547098 12.564317 41 H 11.163825 9.421952 12.094903 10.501547 11.793964 42 H 9.255000 8.556949 10.405220 9.788116 10.647118 43 H 2.921802 4.302908 4.252735 5.302078 5.281043 44 H 9.924038 8.412334 10.688852 9.297070 10.401754 45 H 1.084787 3.403138 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350976 3.339253 0.000000 34 H 9.903394 2.571708 1.783319 0.000000 35 H 8.205770 3.061775 4.243984 4.689973 0.000000 36 H 9.947356 2.508140 4.738793 4.530842 1.778305 37 H 9.003854 2.491092 4.902689 4.834319 1.775048 38 H 8.707066 4.038076 2.552165 3.501182 3.437442 39 H 10.461391 4.281569 4.512044 4.671562 3.441005 40 H 13.929024 4.518522 6.127575 4.698462 6.482425 41 H 12.944388 5.766874 6.579905 6.222665 5.499200 42 H 11.953265 4.682265 3.641789 2.538197 6.704519 43 H 6.623925 5.170866 4.620497 5.178653 5.922199 44 H 11.427200 6.866351 4.775779 5.185239 7.120093 45 H 4.588473 6.831224 5.977766 6.980236 6.623144 46 H 4.604583 5.578329 4.409380 5.890586 3.798589 47 H 2.671784 8.954794 7.755378 9.041970 8.119756 48 H 2.672732 8.058508 6.643913 8.252379 6.052179 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949074 4.793308 0.000000 39 H 3.060511 4.610961 2.410147 0.000000 40 H 5.014052 6.223895 5.995096 4.955109 0.000000 41 H 4.447161 6.218906 4.745804 2.505544 4.295545 42 H 6.216413 6.996446 4.582068 5.353178 4.200772 43 H 6.845480 5.663114 6.591547 8.268984 9.347218 44 H 7.142482 8.295394 3.773784 4.623097 6.596851 45 H 7.947848 6.665269 7.468907 9.248049 11.187233 46 H 5.510937 4.938990 4.308288 5.914407 9.450795 47 H 9.680873 8.464081 8.836047 10.687833 13.290768 48 H 7.818613 7.195844 6.408980 7.994760 11.886854 41 42 43 44 45 41 H 0.000000 42 H 6.136578 0.000000 43 H 10.426689 7.484579 0.000000 44 H 5.529358 4.165666 9.327959 0.000000 45 H 11.601996 9.284601 2.275505 10.377816 0.000000 46 H 8.398301 7.975440 4.768187 7.616693 4.293025 47 H 13.148802 11.236025 4.712169 11.638279 2.464152 48 H 10.446141 10.204583 6.321598 9.280109 4.957906 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619749 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2222458701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1342 233. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000298 -0.000002487 -0.000001404 2 9 0.000000183 -0.000002325 -0.000001008 3 9 0.000000291 0.000001235 -0.000000988 4 8 -0.000000064 0.000001402 0.000000686 5 7 0.000000319 -0.000000810 0.000002412 6 7 -0.000000239 0.000000005 -0.000001068 7 7 -0.000000481 -0.000000029 0.000003225 8 7 -0.000000558 -0.000001458 0.000004489 9 7 -0.000000094 0.000002648 0.000001162 10 6 -0.000000091 0.000000466 -0.000000566 11 6 0.000000275 -0.000000605 -0.000001656 12 6 -0.000000199 -0.000001283 0.000001012 13 6 0.000000131 0.000000212 0.000000327 14 6 0.000000158 0.000001095 -0.000002804 15 6 -0.000000097 -0.000001419 -0.000001819 16 6 -0.000000035 -0.000000800 -0.000001091 17 6 0.000000006 0.000001783 -0.000000222 18 6 0.000000420 -0.000000694 -0.000000561 19 6 0.000000404 -0.000000573 -0.000000858 20 6 0.000000251 0.000002190 -0.000000537 21 6 -0.000000958 -0.000001704 0.000002792 22 6 -0.000000048 -0.000003147 -0.000001626 23 6 -0.000000513 0.000000804 -0.000000902 24 6 0.000000094 -0.000000373 -0.000000436 25 6 0.000000496 0.000000001 0.000004358 26 6 -0.000000212 -0.000001138 -0.000000631 27 6 0.000000217 0.000001279 0.000000026 28 6 0.000000154 -0.000000373 -0.000000075 29 6 -0.000000378 0.000002059 0.000000165 30 6 -0.000000328 0.000001188 0.000000460 31 6 0.000000358 0.000002079 0.000000632 32 1 0.000000054 -0.000001404 -0.000002165 33 1 -0.000000052 -0.000001420 0.000001435 34 1 -0.000000049 -0.000002399 0.000000594 35 1 0.000000127 0.000001875 -0.000002311 36 1 0.000000177 0.000001393 -0.000003051 37 1 0.000000248 0.000000641 -0.000003912 38 1 -0.000000075 0.000001405 0.000001528 39 1 -0.000000070 0.000002811 0.000000046 40 1 0.000000002 -0.000001548 -0.000001417 41 1 0.000000024 0.000003320 -0.000000339 42 1 -0.000000038 -0.000003127 0.000002467 43 1 0.000000065 -0.000003712 -0.000001188 44 1 -0.000000320 0.000000985 0.000005209 45 1 0.000000068 -0.000002273 -0.000001040 46 1 0.000000006 0.000001893 0.000000081 47 1 0.000000025 -0.000000927 -0.000000300 48 1 0.000000047 0.000003257 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 RMS 0.000001501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000122 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 20 DE= -2.68D-11 DEPred=-1.10D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 6.73D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00184 0.00285 0.00387 0.00565 0.00757 Eigenvalues --- 0.00894 0.00905 0.01303 0.01379 0.01492 Eigenvalues --- 0.01564 0.01819 0.01872 0.02090 0.02105 Eigenvalues --- 0.02148 0.02155 0.02181 0.02184 0.02188 Eigenvalues --- 0.02202 0.02209 0.02211 0.02216 0.02237 Eigenvalues --- 0.02258 0.02273 0.02281 0.02307 0.02426 Eigenvalues --- 0.02491 0.02504 0.02522 0.02844 0.04002 Eigenvalues --- 0.04861 0.04877 0.05168 0.05542 0.05625 Eigenvalues --- 0.05737 0.05842 0.06113 0.06592 0.06812 Eigenvalues --- 0.07597 0.08202 0.08333 0.09258 0.12629 Eigenvalues --- 0.14675 0.15403 0.15917 0.15987 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16023 0.16074 0.16100 0.16572 0.17399 Eigenvalues --- 0.17681 0.19565 0.20413 0.22000 0.22153 Eigenvalues --- 0.22559 0.22747 0.23509 0.23980 0.24106 Eigenvalues --- 0.24271 0.24541 0.24857 0.24986 0.25005 Eigenvalues --- 0.25316 0.25373 0.25923 0.27105 0.27513 Eigenvalues --- 0.28195 0.28699 0.29358 0.30160 0.31480 Eigenvalues --- 0.31993 0.32836 0.33755 0.34141 0.34487 Eigenvalues --- 0.34510 0.34573 0.34619 0.34921 0.35212 Eigenvalues --- 0.35398 0.35477 0.35505 0.35575 0.35616 Eigenvalues --- 0.35625 0.35734 0.35925 0.36120 0.36160 Eigenvalues --- 0.37087 0.39745 0.40792 0.41988 0.42489 Eigenvalues --- 0.43111 0.44145 0.44560 0.45661 0.46126 Eigenvalues --- 0.46599 0.46791 0.47346 0.47500 0.47820 Eigenvalues --- 0.48365 0.48488 0.49852 0.50315 0.52849 Eigenvalues --- 0.53081 0.53686 0.55629 0.57238 0.61037 Eigenvalues --- 0.62529 0.66113 1.29503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.80720160D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83504281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 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-0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10366 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00645 -0.00000 0.00000 -0.00001 -0.00001 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00001 -0.00001 -3.13369 D3 -0.00669 0.00000 0.00000 0.00001 0.00001 -0.00668 D4 3.12562 0.00000 0.00000 0.00000 0.00000 3.12562 D5 -2.88317 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80423 0.00000 0.00000 0.00001 0.00001 -0.80421 D7 1.31948 -0.00000 0.00000 0.00001 0.00001 1.31949 D8 3.02901 0.00000 0.00000 -0.00001 -0.00001 3.02900 D9 0.01511 0.00000 0.00000 0.00001 0.00001 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00002 -0.00002 -1.02199 D11 1.05303 -0.00000 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-0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000031 0.000004 NO Predicted change in Energy=-3.323407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570251 2.611292 2 9 0 -3.549745 -0.898604 1.750519 3 9 0 -6.946871 -0.979070 -1.466053 4 8 0 -0.786284 0.289484 -1.237560 5 7 0 -2.181905 2.002434 0.774022 6 7 0 1.563631 -1.046301 0.241190 7 7 0 -1.975607 2.737081 -0.338063 8 7 0 -3.800833 3.472918 0.762387 9 7 0 8.679468 0.813906 -1.719948 10 6 0 -1.504200 -0.187914 -0.127169 11 6 0 -0.870556 -1.549389 0.280173 12 6 0 -1.370806 0.828640 1.032151 13 6 0 -2.977450 -0.400221 -0.488843 14 6 0 -0.778634 -2.495178 -0.919861 15 6 0 0.492560 -1.364281 0.895636 16 6 0 -3.933675 -0.750495 0.461867 17 6 0 -3.426299 -0.253493 -1.801891 18 6 0 2.660460 -0.940673 1.072219 19 6 0 -5.271355 -0.950470 0.169958 20 6 0 -4.760411 -0.446083 -2.148549 21 6 0 -3.280138 2.444263 1.407433 22 6 0 2.404004 -1.185973 2.393542 23 6 0 -5.659028 -0.791097 -1.152010 24 6 0 3.964022 -0.574781 0.486994 25 6 0 -2.969859 3.607832 -0.299360 26 6 0 5.149501 -0.668351 1.227180 27 6 0 4.019596 -0.123347 -0.837474 28 6 0 6.364309 -0.310114 0.664820 29 6 0 5.230588 0.235833 -1.410028 30 6 0 6.406789 0.144750 -0.658324 31 6 0 7.665783 0.515497 -1.247032 32 1 0 -1.528063 -1.981975 1.042090 33 1 0 -0.323314 1.131736 1.105265 34 1 0 -1.695459 0.405617 1.982873 35 1 0 -0.109855 -2.072037 -1.669928 36 1 0 -1.764798 -2.646822 -1.364714 37 1 0 -0.385475 -3.463402 -0.602721 38 1 0 -1.011310 1.229680 -1.350461 39 1 0 -2.700288 0.009832 -2.562139 40 1 0 -5.980348 -1.217495 0.943282 41 1 0 -5.107030 -0.333154 -3.168525 42 1 0 -3.647063 1.993294 2.318994 43 1 0 3.081746 -1.154178 3.233497 44 1 0 -3.091972 4.364672 -1.060535 45 1 0 5.129137 -1.036298 2.247456 46 1 0 3.099778 -0.057436 -1.406802 47 1 0 7.281068 -0.385472 1.238663 48 1 0 5.272533 0.587703 -2.434733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970706 3.352693 6.050802 2.988046 0.000000 6 N 2.561570 5.333526 8.680314 3.081091 4.858779 7 N 5.886842 4.478648 6.308376 2.866062 1.348703 8 N 7.036969 4.488836 5.889287 4.818874 2.187096 9 N 9.348558 12.826943 15.730915 9.492532 11.207225 10 C 3.803956 2.866190 5.660496 1.405802 2.463544 11 C 2.836442 3.124659 6.347927 2.385806 3.818242 12 C 3.567364 2.871794 6.371919 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828510 14 C 3.955601 4.166417 6.375269 2.802737 5.006688 15 C 1.746355 4.157874 7.814800 2.986788 4.301433 16 C 5.213869 1.352761 3.584477 3.725007 3.277919 17 C 6.213849 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247281 9.937058 4.327634 5.674443 19 C 6.522565 2.337691 2.341945 4.861527 4.316160 20 C 7.364253 4.107702 2.351698 4.143024 4.602755 21 C 5.811145 3.371224 5.781095 4.225916 1.342586 22 C 1.716545 5.995264 10.118209 5.053693 5.815440 23 C 7.468894 3.589610 1.338842 4.991854 4.858374 24 C 3.982970 7.626143 11.091683 5.127031 6.670595 25 C 7.006178 4.984599 6.182028 4.081624 2.085743 26 C 4.703887 8.718015 12.396463 6.498149 7.815879 27 C 4.970795 8.037018 11.017748 4.840143 6.750887 28 C 6.078687 9.990672 13.497246 7.423581 8.854241 29 C 6.288970 9.400545 12.238041 6.019582 7.926917 30 C 6.759035 10.296780 13.425187 7.217808 8.903273 31 C 8.193332 11.695002 14.690520 8.455094 10.162313 32 H 2.792830 2.400576 6.054757 3.302509 4.046589 33 H 3.272720 3.866328 7.412064 2.532303 2.078990 34 H 3.202508 2.278894 6.433489 3.348324 2.061013 35 H 4.394525 4.990917 6.926828 2.494249 5.183396 36 H 4.823692 3.993367 5.444773 3.097668 5.134564 37 H 3.897750 4.704097 7.068887 3.827247 5.915906 38 H 5.159518 4.537546 6.334259 0.973320 2.545756 39 H 6.413488 4.488413 4.495866 2.344382 3.920352 40 H 6.938332 2.580920 2.606897 5.831411 4.982445 41 H 8.317809 5.190555 2.588559 4.773379 5.436452 42 H 5.663636 2.948849 5.835260 4.871971 2.129250 43 H 2.453454 6.800090 11.076534 6.085735 6.612053 44 H 7.964292 5.984451 6.601536 4.685583 3.126338 45 H 4.431239 8.694187 12.634215 6.992513 8.053336 46 H 4.896677 7.408940 10.089008 3.905185 6.074144 47 H 6.782672 10.855037 14.494899 8.465779 9.770662 48 H 7.114447 9.877147 12.357466 6.183156 8.238095 6 7 8 9 10 6 N 0.000000 7 N 5.213033 0.000000 8 N 7.033666 2.254750 0.000000 9 N 7.611936 10.915073 12.999625 0.000000 10 C 3.206883 2.970234 4.412202 10.356045 0.000000 11 C 2.485937 4.469584 5.834606 10.039353 1.555972 12 C 3.570985 2.425989 3.601391 10.420281 1.547642 13 C 4.644543 3.296829 4.152679 11.784458 1.531779 14 C 2.988895 5.398867 6.897958 10.052158 2.545246 15 C 1.294837 4.943181 6.469117 8.866298 2.533184 16 C 5.509679 4.078860 4.236175 12.895698 2.562383 17 C 5.449966 3.631919 4.538936 12.153010 2.550188 18 C 1.380146 6.083411 7.830971 6.863177 4.398815 19 C 6.836028 4.971727 4.698911 14.188383 3.855027 20 C 6.787092 4.600600 4.975229 13.505614 3.841294 21 C 6.083276 2.198704 1.321113 12.468791 3.526657 22 C 2.314811 6.483287 7.928804 7.765420 4.756486 23 C 7.360226 5.165088 5.029874 14.439219 4.321657 24 C 2.458583 6.850426 8.760861 5.388364 5.516187 25 C 6.519638 1.322211 1.355001 12.063619 4.072529 26 C 3.738113 8.050722 9.872924 4.831491 6.807116 27 C 2.836746 6.661375 8.755101 4.834419 5.569652 28 C 4.875238 8.935624 10.846703 3.508632 7.909211 29 C 4.221015 7.702895 9.836904 3.510696 6.868963 30 C 5.067929 8.779937 10.830082 2.596129 7.935775 31 C 6.472270 9.935696 12.011136 1.157693 9.264851 32 H 3.327987 4.937065 5.916044 10.937984 2.141586 33 H 3.008493 2.718529 4.206167 9.441023 2.157512 34 H 3.970288 3.301659 3.915421 11.023460 2.200257 35 H 2.739537 5.327523 7.091263 9.251127 2.806105 36 H 4.027286 5.484967 6.791260 11.008429 2.765079 37 H 3.217698 6.406602 7.851161 10.085472 3.493783 38 H 3.787316 2.055986 4.156644 9.706727 1.936222 39 H 5.211053 3.592988 4.925104 11.439172 2.720076 40 H 7.578512 5.772215 5.175227 15.037605 4.716121 41 H 7.525453 5.219546 5.625336 13.909767 4.717131 42 H 6.380261 3.225978 2.153127 13.024874 3.915768 43 H 3.357113 7.312644 8.653687 7.729453 5.767031 44 H 7.255877 2.101734 2.149594 12.312982 4.911031 45 H 4.091214 8.449892 10.113497 5.636346 7.096461 46 H 2.460382 5.891609 8.049050 5.655991 4.780282 47 H 5.841296 9.895576 11.744043 3.485313 8.893001 48 H 4.856592 7.845468 10.043506 3.488451 7.200732 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067477 0.000000 15 C 1.507032 2.880915 3.858389 2.488150 0.000000 16 C 3.170795 3.063852 1.393164 3.861007 4.489593 17 C 3.542056 3.664405 1.395382 3.579561 4.885485 18 C 3.669598 4.402633 5.874950 4.267581 2.215946 19 C 4.442733 4.372973 2.449243 4.874255 5.824136 20 C 4.716667 4.819875 2.436325 4.643599 6.140346 21 C 4.798547 2.529155 3.431991 6.005988 5.385183 22 C 3.914223 4.490126 6.155127 4.777222 2.434981 23 C 5.055256 5.077692 2.789881 5.174555 6.508719 24 C 4.936170 5.543210 7.011901 5.306595 3.583482 25 C 5.598202 3.471859 4.012536 6.514079 6.175619 26 C 6.157446 6.692789 8.310473 6.564288 4.720312 27 C 5.215009 5.784307 7.011195 5.353073 4.121113 28 C 7.350308 7.827113 9.413157 7.635926 5.970091 29 C 6.577823 7.063573 8.284023 6.618870 5.506847 30 C 7.530646 7.988516 9.401577 7.659499 6.298418 31 C 8.914325 9.324842 10.709426 8.971031 7.718790 32 H 1.095429 2.815028 2.635607 2.162007 2.117997 33 H 2.858091 1.092910 3.454347 4.178871 2.634331 34 H 2.720606 1.090055 2.898664 4.204883 3.016960 35 H 2.157481 4.159946 3.523214 1.090374 2.728725 36 H 2.170180 4.240168 2.699054 1.092432 3.442347 37 H 2.162927 4.697372 4.014272 1.092066 2.724395 38 H 3.225214 2.442726 2.695305 3.756877 3.746360 39 H 3.722610 3.918787 2.131554 3.558779 4.902925 40 H 5.163317 5.044050 3.425830 5.671120 6.474747 41 H 5.596468 5.740628 3.423493 5.335339 6.995429 42 H 4.941294 2.862469 3.749832 6.234136 5.516860 43 H 4.949647 5.348150 7.151092 5.826766 3.494800 44 H 6.458197 4.454803 4.800432 7.240778 7.035366 45 H 6.334807 6.870532 8.579550 6.860174 4.840747 46 H 4.564577 5.169114 6.155717 4.606710 3.715730 47 H 8.289896 8.739086 10.402965 8.606329 6.867283 48 H 7.048079 7.497418 8.533739 6.958133 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766193 0.000000 19 C 1.383686 2.788941 7.982973 0.000000 20 C 2.755074 1.391803 8.104770 2.427127 0.000000 21 C 3.395244 4.195117 6.845500 4.125590 4.815632 22 C 6.639818 7.243177 1.368150 7.994430 8.515097 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899691 7.743324 1.475005 9.248450 9.114734 25 C 4.528070 4.168425 7.366860 5.127890 4.802062 26 C 9.115731 9.104490 2.508684 10.478146 10.471452 27 C 8.083076 7.509221 2.482378 9.381941 8.883220 28 C 10.309394 10.096726 3.779163 11.663774 11.475754 29 C 9.405347 8.679556 3.761818 10.686181 10.041438 30 C 10.439419 9.907369 4.267071 11.758596 11.281676 31 C 11.792816 11.132543 5.705490 13.096811 12.495906 32 H 2.764086 3.831342 4.316127 3.979554 4.794498 33 H 4.122070 4.472017 3.633026 5.449173 5.724041 34 H 2.942730 4.213629 4.649282 4.232335 5.214208 35 H 4.573032 3.784616 4.058818 5.593226 4.949796 36 H 3.411229 2.946139 5.332213 4.186737 3.798862 37 H 4.591616 4.581281 4.295033 5.548304 5.534786 38 H 3.968103 2.869803 4.905274 5.021226 4.183406 39 H 3.353201 1.083702 6.545964 3.872586 2.150122 40 H 2.153769 3.871491 8.646203 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325575 4.698775 7.067352 3.990292 5.210474 43 H 7.553875 8.277743 2.212281 8.899498 9.537675 44 H 5.402879 4.689225 8.110845 5.874909 5.206806 45 H 9.241459 9.497656 2.735816 10.606299 10.838652 46 H 7.310384 6.540964 2.668080 8.565018 7.904670 47 H 11.247538 11.131492 4.656819 12.610498 12.508961 48 H 9.743476 8.762293 4.632232 10.969227 10.090123 21 22 23 24 25 21 C 0.000000 22 C 6.816193 0.000000 23 C 4.762081 8.816992 0.000000 24 C 7.901879 2.538136 9.764026 0.000000 25 C 2.088853 7.688347 5.225822 8.135804 0.000000 26 C 8.987752 3.027555 11.067968 1.400711 9.302692 27 C 8.057192 3.765471 9.706728 1.400391 7.941268 28 C 10.057506 4.409039 12.169340 2.421373 10.168906 29 C 9.232969 4.947550 10.940973 2.420739 8.935955 30 C 10.168169 5.206437 12.112120 2.792237 10.002166 31 C 11.427139 6.620808 13.389055 4.230672 11.116542 32 H 4.774393 4.233343 4.826710 5.696607 5.926568 33 H 3.249130 3.803905 6.104295 4.655718 3.886930 34 H 2.645452 4.416718 5.193216 5.935365 4.133626 35 H 6.318054 4.859669 5.718598 4.846706 6.505305 36 H 5.991677 5.799782 4.319026 6.367225 6.458161 37 H 6.878975 4.684600 5.937448 5.333829 7.534814 38 H 3.772105 5.614027 5.071904 5.602343 3.255201 39 H 4.692567 7.214050 3.374033 7.352007 4.258925 40 H 4.573296 8.508913 2.162247 9.975558 5.821596 41 H 5.656055 9.385069 2.140268 9.782902 5.322685 42 H 1.081180 6.835840 4.883514 8.238923 3.149780 43 H 7.533715 1.079755 9.785991 2.942344 8.472293 44 H 3.132769 8.540846 5.760217 8.751005 1.080327 45 H 9.139795 2.733147 11.313752 2.160953 9.677187 46 H 7.408221 4.024960 8.793171 2.145000 7.176427 47 H 10.935034 5.075461 13.165330 3.406412 11.108263 48 H 9.558098 5.889535 11.092587 3.405886 9.034269 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808064 6.145224 8.076323 7.524023 8.389055 33 H 5.762541 4.920399 6.855452 6.162399 7.026995 34 H 6.969789 6.394999 8.198134 7.714320 8.525866 35 H 6.166392 4.641415 7.104239 5.823585 6.957307 36 H 7.644593 6.332860 8.698367 7.566186 8.664103 37 H 6.465046 5.533148 7.557081 6.773201 7.691339 38 H 6.942791 5.234868 7.799492 6.320804 7.528898 39 H 8.742886 6.938951 9.627177 8.017308 9.304921 40 H 11.147004 10.216023 12.381092 11.547091 12.564314 41 H 11.163826 9.421948 12.094903 10.501542 11.793961 42 H 9.255050 8.556934 10.405265 9.788103 10.647134 43 H 2.921805 4.302903 4.252736 5.302073 5.281040 44 H 9.924053 8.412280 10.688859 9.297013 10.401729 45 H 1.084787 3.403139 2.134884 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350971 3.339253 0.000000 34 H 9.903394 2.571709 1.783319 0.000000 35 H 8.205773 3.061775 4.243986 4.689974 0.000000 36 H 9.947360 2.508141 4.738794 4.530842 1.778305 37 H 9.003863 2.491092 4.902691 4.834321 1.775048 38 H 8.707048 4.038077 2.552160 3.501179 3.437443 39 H 10.461388 4.281574 4.512042 4.671559 3.441012 40 H 13.929021 4.518521 6.127574 4.698458 6.482422 41 H 12.944384 5.766879 6.579903 6.222660 5.499206 42 H 11.953280 4.682244 3.641803 2.538199 6.704495 43 H 6.623922 5.170866 4.620521 5.178679 5.922192 44 H 11.427170 6.866351 4.775775 5.185238 7.120084 45 H 4.588474 6.831217 5.977808 6.980274 6.623117 46 H 4.604583 5.578336 4.409327 5.890552 3.798630 47 H 2.671784 8.954790 7.755407 9.041997 8.119738 48 H 2.672732 8.058514 6.643873 8.252351 6.052209 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949077 4.793308 0.000000 39 H 3.060519 4.610968 2.410153 0.000000 40 H 5.014049 6.223891 5.995103 4.955109 0.000000 41 H 4.447168 6.218913 4.745812 2.505544 4.295545 42 H 6.216374 6.996421 4.582052 5.353127 4.200710 43 H 6.845474 5.663101 6.591552 8.268992 9.347226 44 H 7.142476 8.295388 3.773776 4.623079 6.596862 45 H 7.947823 6.665230 7.468918 9.248053 11.187240 46 H 5.510969 4.939042 4.308234 5.914397 9.450784 47 H 9.680856 8.464056 8.836051 10.687835 13.290773 48 H 7.818639 7.195886 6.408935 7.994750 11.886843 41 42 43 44 45 41 H 0.000000 42 H 6.136508 0.000000 43 H 10.426697 7.484636 0.000000 44 H 5.529344 4.165666 9.327980 0.000000 45 H 11.601998 9.284677 2.275517 10.377856 0.000000 46 H 8.398296 7.975394 4.768180 7.616607 4.293025 47 H 13.148802 11.236089 4.712173 11.638304 2.464153 48 H 10.446135 10.204547 6.321592 9.280024 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891732 0.0619750 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231114127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2515 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000331 -0.000003301 -0.000001556 2 9 0.000000140 -0.000002350 -0.000000830 3 9 0.000000287 0.000001224 -0.000000996 4 8 -0.000000055 0.000001440 0.000000662 5 7 -0.000000047 -0.000001217 0.000002451 6 7 -0.000000282 -0.000000319 -0.000001134 7 7 -0.000000059 0.000000693 0.000003632 8 7 0.000000291 -0.000000843 0.000004853 9 7 -0.000000021 0.000002668 0.000001145 10 6 0.000000069 0.000000103 -0.000000489 11 6 0.000000156 -0.000000372 -0.000001662 12 6 -0.000000102 -0.000001468 0.000001091 13 6 0.000000268 0.000000366 0.000000016 14 6 0.000000260 0.000001042 -0.000002772 15 6 0.000000152 -0.000000887 -0.000001772 16 6 -0.000000098 -0.000000903 -0.000000993 17 6 -0.000000174 0.000001808 -0.000000340 18 6 0.000000247 -0.000001175 -0.000000975 19 6 0.000000133 -0.000000597 -0.000000983 20 6 0.000000188 0.000002181 -0.000000386 21 6 -0.000000829 -0.000001794 0.000002869 22 6 -0.000000171 -0.000002483 -0.000001237 23 6 -0.000000241 0.000000863 -0.000001000 24 6 0.000000062 -0.000000298 -0.000000476 25 6 -0.000000669 -0.000000442 0.000003501 26 6 -0.000000031 -0.000001135 -0.000000538 27 6 0.000000103 0.000001265 -0.000000023 28 6 0.000000213 -0.000000184 -0.000000336 29 6 0.000000012 0.000002027 0.000000296 30 6 -0.000000122 0.000001214 0.000000434 31 6 -0.000000121 0.000001924 0.000000814 32 1 0.000000082 -0.000001350 -0.000002217 33 1 -0.000000135 -0.000001352 0.000001426 34 1 -0.000000045 -0.000002499 0.000000632 35 1 0.000000109 0.000001879 -0.000002272 36 1 0.000000177 0.000001422 -0.000003000 37 1 0.000000248 0.000000649 -0.000003927 38 1 -0.000000153 0.000001435 0.000001490 39 1 -0.000000028 0.000002788 0.000000079 40 1 0.000000042 -0.000001561 -0.000001384 41 1 0.000000056 0.000003308 -0.000000267 42 1 -0.000000020 -0.000003102 0.000002408 43 1 0.000000078 -0.000003567 -0.000001097 44 1 -0.000000270 0.000001015 0.000005232 45 1 0.000000041 -0.000002202 -0.000001046 46 1 -0.000000034 0.000001801 0.000000064 47 1 -0.000000030 -0.000000881 -0.000000293 48 1 -0.000000006 0.000003165 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005232 RMS 0.000001494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000117 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 21 DE= 1.50D-11 DEPred=-3.32D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.11D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00104 0.00341 0.00392 0.00556 0.00811 Eigenvalues --- 0.00888 0.00914 0.01337 0.01390 0.01503 Eigenvalues --- 0.01586 0.01816 0.01883 0.02088 0.02101 Eigenvalues --- 0.02148 0.02155 0.02182 0.02184 0.02188 Eigenvalues --- 0.02200 0.02208 0.02211 0.02217 0.02237 Eigenvalues --- 0.02257 0.02273 0.02281 0.02312 0.02453 Eigenvalues --- 0.02470 0.02504 0.02802 0.02962 0.03989 Eigenvalues --- 0.04877 0.04957 0.05197 0.05537 0.05631 Eigenvalues --- 0.05740 0.05840 0.06254 0.06689 0.06806 Eigenvalues --- 0.07709 0.08285 0.08384 0.09264 0.12660 Eigenvalues --- 0.14659 0.15553 0.15920 0.15992 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16014 Eigenvalues --- 0.16031 0.16086 0.16110 0.16551 0.17365 Eigenvalues --- 0.17722 0.19738 0.20628 0.21984 0.22283 Eigenvalues --- 0.22627 0.23105 0.23514 0.24039 0.24145 Eigenvalues --- 0.24201 0.24702 0.24882 0.25006 0.25063 Eigenvalues --- 0.25307 0.25724 0.26008 0.27130 0.27747 Eigenvalues --- 0.28411 0.28906 0.29508 0.30180 0.31563 Eigenvalues --- 0.31648 0.32999 0.33724 0.34160 0.34497 Eigenvalues --- 0.34539 0.34573 0.34633 0.34946 0.35208 Eigenvalues --- 0.35391 0.35478 0.35507 0.35586 0.35616 Eigenvalues --- 0.35654 0.35786 0.35932 0.36159 0.36222 Eigenvalues --- 0.37092 0.39761 0.40444 0.42006 0.42498 Eigenvalues --- 0.43110 0.44151 0.45022 0.45715 0.46149 Eigenvalues --- 0.46601 0.46758 0.47408 0.47476 0.47821 Eigenvalues --- 0.48478 0.48657 0.49869 0.50553 0.52850 Eigenvalues --- 0.52972 0.53849 0.56044 0.57513 0.61296 Eigenvalues --- 0.63544 0.66150 1.29534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.33131389D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33205 0.66795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53005 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 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R50 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 -0.00000 0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 -0.00000 0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -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 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.132791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745254 -1.570264 2.611286 2 9 0 -3.549745 -0.898607 1.750517 3 9 0 -6.946875 -0.979063 -1.466051 4 8 0 -0.786286 0.289480 -1.237564 5 7 0 -2.181897 2.002430 0.774024 6 7 0 1.563629 -1.046309 0.241186 7 7 0 -1.975602 2.737076 -0.338063 8 7 0 -3.800808 3.472933 0.762407 9 7 0 8.679462 0.813922 -1.719941 10 6 0 -1.504200 -0.187918 -0.127173 11 6 0 -0.870558 -1.549396 0.280166 12 6 0 -1.370802 0.828632 1.032149 13 6 0 -2.977451 -0.400222 -0.488845 14 6 0 -0.778638 -2.495183 -0.919870 15 6 0 0.492558 -1.364291 0.895630 16 6 0 -3.933676 -0.750495 0.461866 17 6 0 -3.426302 -0.253494 -1.801893 18 6 0 2.660457 -0.940679 1.072217 19 6 0 -5.271356 -0.950468 0.169958 20 6 0 -4.760414 -0.446080 -2.148549 21 6 0 -3.280119 2.444271 1.407446 22 6 0 2.403999 -1.185978 2.393539 23 6 0 -5.659030 -0.791093 -1.152009 24 6 0 3.964018 -0.574782 0.486993 25 6 0 -2.969845 3.607837 -0.299351 26 6 0 5.149494 -0.668323 1.227190 27 6 0 4.019596 -0.123372 -0.837482 28 6 0 6.364301 -0.310082 0.664831 29 6 0 5.230588 0.235811 -1.410036 30 6 0 6.406784 0.144757 -0.658321 31 6 0 7.665778 0.515509 -1.247027 32 1 0 -1.528066 -1.981983 1.042082 33 1 0 -0.323309 1.131725 1.105263 34 1 0 -1.695456 0.405608 1.982870 35 1 0 -0.109858 -2.072041 -1.669936 36 1 0 -1.764801 -2.646825 -1.364722 37 1 0 -0.385479 -3.463408 -0.602732 38 1 0 -1.011312 1.229675 -1.350465 39 1 0 -2.700290 0.009831 -2.562142 40 1 0 -5.980349 -1.217492 0.943283 41 1 0 -5.107033 -0.333150 -3.168525 42 1 0 -3.647039 1.993306 2.319011 43 1 0 3.081739 -1.154182 3.233495 44 1 0 -3.091957 4.364678 -1.060524 45 1 0 5.129127 -1.036249 2.247473 46 1 0 3.099781 -0.057483 -1.406818 47 1 0 7.281057 -0.385416 1.238682 48 1 0 5.272535 0.587662 -2.434747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540694 4.239916 6.293986 0.000000 5 N 4.970702 3.352694 6.050806 2.988046 0.000000 6 N 2.561570 5.333525 8.680314 3.081093 4.858775 7 N 5.886840 4.478647 6.308376 2.866061 1.348703 8 N 7.036964 4.488848 5.889316 4.818880 2.187096 9 N 9.348558 12.826939 15.730915 9.492530 11.207210 10 C 3.803955 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124660 6.347927 2.385806 3.818242 12 C 3.567361 2.871793 6.371919 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828512 14 C 3.955601 4.166420 6.375271 2.802737 5.006689 15 C 1.746355 4.157873 7.814800 2.986790 4.301431 16 C 5.213867 1.352761 3.584477 3.725007 3.277921 17 C 6.213847 3.612620 3.610218 2.753719 3.643224 18 C 2.536359 6.247277 9.937057 4.327634 5.674434 19 C 6.522563 2.337691 2.341945 4.861527 4.316162 20 C 7.364251 4.107702 2.351698 4.143023 4.602758 21 C 5.811140 3.371235 5.781116 4.225921 1.342586 22 C 1.716544 5.995259 10.118206 5.053692 5.815429 23 C 7.468892 3.589610 1.338842 4.991853 4.858377 24 C 3.982970 7.626139 11.091682 5.127030 6.670584 25 C 7.006175 4.984603 6.182039 4.081626 2.085743 26 C 4.703887 8.718008 12.396461 6.498144 7.815854 27 C 4.970796 8.037018 11.017749 4.840146 6.750889 28 C 6.078687 9.990665 13.497244 7.423576 8.854216 29 C 6.288971 9.400545 12.238041 6.019584 7.926916 30 C 6.759035 10.296776 13.425186 7.217806 8.903259 31 C 8.193332 11.694997 14.690519 8.455091 10.162298 32 H 2.792829 2.400577 6.054756 3.302509 4.046590 33 H 3.272716 3.866328 7.412065 2.532304 2.078989 34 H 3.202505 2.278892 6.433488 3.348324 2.061013 35 H 4.394526 4.990919 6.926830 2.494249 5.183397 36 H 4.823692 3.993371 5.444776 3.097668 5.134567 37 H 3.897751 4.704101 7.068890 3.827247 5.915907 38 H 5.159520 4.537545 6.334255 0.973320 2.545756 39 H 6.413487 4.488413 4.495865 2.344381 3.920355 40 H 6.938329 2.580920 2.606897 5.831411 4.982447 41 H 8.317808 5.190555 2.588559 4.773378 5.436455 42 H 5.663628 2.948866 5.835289 4.871977 2.129250 43 H 2.453453 6.800083 11.076530 6.085733 6.612040 44 H 7.964289 5.984454 6.601547 4.685585 3.126338 45 H 4.431239 8.694178 12.634213 6.992506 8.053303 46 H 4.896679 7.408944 10.089010 3.905195 6.074162 47 H 6.782671 10.855027 14.494897 8.465772 9.770631 48 H 7.114448 9.877148 12.357467 6.183160 8.238103 6 7 8 9 10 6 N 0.000000 7 N 5.213030 0.000000 8 N 7.033663 2.254750 0.000000 9 N 7.611936 10.915059 12.999598 0.000000 10 C 3.206883 2.970233 4.412210 10.356041 0.000000 11 C 2.485937 4.469583 5.834613 10.039352 1.555972 12 C 3.570982 2.425989 3.601391 10.420271 1.547642 13 C 4.644543 3.296829 4.152696 11.784455 1.531779 14 C 2.988896 5.398866 6.897970 10.052161 2.545247 15 C 1.294837 4.943179 6.469118 8.866298 2.533184 16 C 5.509679 4.078859 4.236193 12.895695 2.562384 17 C 5.449966 3.631919 4.538959 12.153009 2.550188 18 C 1.380146 6.083405 7.830958 6.863177 4.398813 19 C 6.836028 4.971726 4.698934 14.188380 3.855027 20 C 6.787093 4.600601 4.975257 13.505613 3.841294 21 C 6.083273 2.198704 1.321113 12.468768 3.526665 22 C 2.314811 6.483278 7.928787 7.765421 4.756483 23 C 7.360227 5.165088 5.029901 14.439217 4.321657 24 C 2.458583 6.850417 8.760844 5.388365 5.516183 25 C 6.519635 1.322211 1.355001 12.063598 4.072532 26 C 3.738115 8.050698 9.872889 4.831491 6.807109 27 C 2.836743 6.661380 8.755100 4.834419 5.569653 28 C 4.875240 8.935600 10.846666 3.508632 7.909204 29 C 4.221013 7.702897 9.836899 3.510697 6.868963 30 C 5.067929 8.779925 10.830059 2.596129 7.935772 31 C 6.472270 9.935683 12.011111 1.157693 9.264847 32 H 3.327987 4.937064 5.916053 10.937984 2.141586 33 H 3.008487 2.718531 4.206163 9.441010 2.157512 34 H 3.970285 3.301659 3.915421 11.023451 2.200257 35 H 2.739539 5.327522 7.091273 9.251132 2.806105 36 H 4.027287 5.484967 6.791277 11.008433 2.765080 37 H 3.217699 6.406601 7.851172 10.085478 3.493784 38 H 3.787318 2.055984 4.156648 9.706723 1.936222 39 H 5.211054 3.592989 4.925124 11.439171 2.720075 40 H 7.578512 5.772214 5.175249 15.037602 4.716122 41 H 7.525454 5.219547 5.625365 13.909767 4.717131 42 H 6.380257 3.225978 2.153127 13.024850 3.915777 43 H 3.357113 7.312634 8.653666 7.729455 5.767027 44 H 7.255874 2.101735 2.149595 12.312961 4.911034 45 H 4.091218 8.449860 10.113451 5.636346 7.096452 46 H 2.460378 5.891630 8.049069 5.655991 4.780288 47 H 5.841298 9.895545 11.743996 3.485313 8.892992 48 H 4.856590 7.845480 10.043513 3.488451 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507032 2.880913 3.858388 2.488150 0.000000 16 C 3.170796 3.063852 1.393164 3.861009 4.489593 17 C 3.542055 3.664405 1.395382 3.579561 4.885484 18 C 3.669598 4.402626 5.874948 4.267583 2.215946 19 C 4.442734 4.372973 2.449243 4.874258 5.824136 20 C 4.716667 4.819876 2.436325 4.643600 6.140346 21 C 4.798554 2.529156 3.432007 6.005998 5.385183 22 C 3.914223 4.490118 6.155124 4.777224 2.434981 23 C 5.055256 5.077692 2.789881 5.174557 6.508719 24 C 4.936171 5.543201 7.011899 5.306599 3.583483 25 C 5.598205 3.471860 4.012543 6.514084 6.175619 26 C 6.157448 6.692770 8.310469 6.564299 4.720313 27 C 5.215006 5.784309 7.011196 5.353067 4.121111 28 C 7.350310 7.827095 9.413152 7.635936 5.970092 29 C 6.577821 7.063572 8.284023 6.618866 5.506846 30 C 7.530646 7.988506 9.401574 7.659503 6.298418 31 C 8.914325 9.324831 10.709423 8.971035 7.718790 32 H 1.095429 2.815028 2.635606 2.162007 2.117997 33 H 2.858089 1.092910 3.454347 4.178869 2.634327 34 H 2.720606 1.090055 2.898663 4.204883 3.016959 35 H 2.157481 4.159946 3.523215 1.090374 2.728725 36 H 2.170180 4.240169 2.699056 1.092432 3.442347 37 H 2.162927 4.697372 4.014274 1.092066 2.724394 38 H 3.225214 2.442728 2.695303 3.756876 3.746362 39 H 3.722609 3.918788 2.131554 3.558778 4.902925 40 H 5.163317 5.044050 3.425830 5.671123 6.474747 41 H 5.596467 5.740629 3.423493 5.335339 6.995429 42 H 4.941302 2.862470 3.749850 6.234149 5.516859 43 H 4.949647 5.348140 7.151088 5.826769 3.494799 44 H 6.458199 4.454804 4.800438 7.240782 7.035366 45 H 6.334811 6.870507 8.579544 6.860192 4.840750 46 H 4.564572 5.169127 6.155721 4.606694 3.715727 47 H 8.289899 8.739064 10.402959 8.606343 6.867285 48 H 7.048076 7.497424 8.533741 6.958123 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625050 6.766192 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395260 4.195135 6.845488 4.125610 4.815652 22 C 6.639814 7.243174 1.368150 7.994426 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899689 7.743323 1.475005 9.248448 9.114734 25 C 4.528077 4.168436 7.366851 5.127898 4.802074 26 C 9.115725 9.104487 2.508685 10.478142 10.471451 27 C 8.083076 7.509222 2.482378 9.381941 8.883221 28 C 10.309388 10.096724 3.779163 11.663769 11.475752 29 C 9.405347 8.679557 3.761818 10.686181 10.041439 30 C 10.439416 9.907368 4.267071 11.758594 11.281675 31 C 11.792812 11.132541 5.705490 13.096808 12.495905 32 H 2.764086 3.831340 4.316127 3.979553 4.794497 33 H 4.122070 4.472018 3.633017 5.449174 5.724042 34 H 2.942729 4.213629 4.649275 4.232334 5.214208 35 H 4.573035 3.784617 4.058821 5.593228 4.949797 36 H 3.411233 2.946139 5.332215 4.186741 3.798863 37 H 4.591618 4.581281 4.295037 5.548307 5.534787 38 H 3.968101 2.869800 4.905274 5.021223 4.183403 39 H 3.353201 1.083702 6.545964 3.872586 2.150122 40 H 2.153769 3.871490 8.646200 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325597 4.698795 7.067338 3.990318 5.210499 43 H 7.553869 8.277739 2.212281 8.899493 9.537672 44 H 5.402885 4.689235 8.110836 5.874917 5.206818 45 H 9.241452 9.497654 2.735816 10.606294 10.838650 46 H 7.310387 6.540968 2.668080 8.565021 7.904672 47 H 11.247531 11.131488 4.656820 12.610493 12.508958 48 H 9.743477 8.762295 4.632232 10.969229 10.090124 21 22 23 24 25 21 C 0.000000 22 C 6.816178 0.000000 23 C 4.762102 8.816988 0.000000 24 C 7.901863 2.538137 9.764025 0.000000 25 C 2.088854 7.688336 5.225833 8.135791 0.000000 26 C 8.987720 3.027554 11.067965 1.400711 9.302663 27 C 8.057191 3.765473 9.706729 1.400391 7.941272 28 C 10.057474 4.409039 12.169338 2.421374 10.168875 29 C 9.232964 4.947552 10.940973 2.420739 8.935954 30 C 10.168149 5.206438 12.112119 2.792237 10.002148 31 C 11.427118 6.620808 13.389054 4.230672 11.116523 32 H 4.774401 4.233343 4.826709 5.696607 5.926571 33 H 3.249126 3.803894 6.104296 4.655706 3.886930 34 H 2.645452 4.416709 5.193215 5.935357 4.133627 35 H 6.318062 4.859672 5.718600 4.846710 6.505309 36 H 5.991692 5.799784 4.319029 6.367228 6.458169 37 H 6.878984 4.684604 5.937450 5.333834 7.534818 38 H 3.772108 5.614026 5.071901 5.602342 3.255203 39 H 4.692582 7.214048 3.374033 7.352007 4.258935 40 H 4.573314 8.508908 2.162247 9.975556 5.821603 41 H 5.656076 9.385066 2.140268 9.782902 5.322698 42 H 1.081180 6.835821 4.883541 8.238905 3.149780 43 H 7.533695 1.079755 9.785987 2.942345 8.472278 44 H 3.132770 8.540835 5.760228 8.750992 1.080327 45 H 9.139752 2.733144 11.313749 2.160953 9.677148 46 H 7.408237 4.024963 8.793173 2.145000 7.176449 47 H 10.934992 5.075460 13.165327 3.406412 11.108223 48 H 9.558103 5.889537 11.092588 3.405886 9.034280 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808067 6.145222 8.076326 7.524021 8.389055 33 H 5.762518 4.920402 6.855430 6.162399 7.026983 34 H 6.969772 6.395000 8.198117 7.714319 8.525857 35 H 6.166404 4.641409 7.104250 5.823580 6.957311 36 H 7.644603 6.332855 8.698377 7.566182 8.664107 37 H 6.465063 5.533140 7.557097 6.773195 7.691345 38 H 6.942783 5.234876 7.799483 6.320809 7.528895 39 H 8.742885 6.938953 9.627176 8.017309 9.304920 40 H 11.146999 10.216023 12.381087 11.547091 12.564312 41 H 11.163825 9.421949 12.094902 10.501543 11.793961 42 H 9.255016 8.556931 10.405231 9.788096 10.647112 43 H 2.921803 4.302907 4.252735 5.302076 5.281042 44 H 9.924023 8.412284 10.688828 9.297013 10.401711 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350959 3.339252 0.000000 34 H 9.903385 2.571709 1.783319 0.000000 35 H 8.205777 3.061775 4.243984 4.689974 0.000000 36 H 9.947363 2.508140 4.738794 4.530842 1.778305 37 H 9.003868 2.491092 4.902688 4.834320 1.775048 38 H 8.707045 4.038077 2.552164 3.501180 3.437442 39 H 10.461387 4.281572 4.512044 4.671559 3.441011 40 H 13.929018 4.518521 6.127573 4.698457 6.482425 41 H 12.944385 5.766877 6.579904 6.222659 5.499206 42 H 11.953257 4.682255 3.641797 2.538199 6.704505 43 H 6.623924 5.170866 4.620508 5.178668 5.922196 44 H 11.427150 6.866354 4.775775 5.185239 7.120088 45 H 4.588473 6.831222 5.977776 6.980250 6.623135 46 H 4.604583 5.578331 4.409344 5.890563 3.798612 47 H 2.671784 8.954794 7.755379 9.041976 8.119753 48 H 2.672732 8.058511 6.643880 8.252356 6.052199 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949077 4.793308 0.000000 39 H 3.060518 4.610967 2.410151 0.000000 40 H 5.014053 6.223895 5.995101 4.955109 0.000000 41 H 4.447169 6.218913 4.745808 2.505544 4.295545 42 H 6.216392 6.996433 4.582056 5.353144 4.200736 43 H 6.845476 5.663106 6.591550 8.268990 9.347220 44 H 7.142483 8.295392 3.773777 4.623090 6.596869 45 H 7.947840 6.665257 7.468906 9.248051 11.187234 46 H 5.510955 4.939020 4.308252 5.914400 9.450786 47 H 9.680870 8.464078 8.836039 10.687833 13.290767 48 H 7.818629 7.195872 6.408946 7.994752 11.886844 41 42 43 44 45 41 H 0.000000 42 H 6.136533 0.000000 43 H 10.426694 7.484612 0.000000 44 H 5.529358 4.165666 9.327966 0.000000 45 H 11.601998 9.284633 2.275510 10.377816 0.000000 46 H 8.398298 7.975407 4.768184 7.616630 4.293026 47 H 13.148802 11.236045 4.712170 11.638263 2.464152 48 H 10.446136 10.204550 6.321596 9.280036 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228842227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2339 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000249 -0.000002964 -0.000001668 2 9 0.000000091 -0.000002315 -0.000001019 3 9 0.000000197 0.000001197 -0.000001024 4 8 0.000000036 0.000001386 0.000000619 5 7 0.000000145 -0.000000925 0.000002416 6 7 -0.000000085 -0.000000107 -0.000001160 7 7 -0.000000238 0.000000354 0.000003516 8 7 -0.000000294 -0.000001130 0.000004431 9 7 0.000000011 0.000002625 0.000001098 10 6 -0.000000067 0.000000132 -0.000000365 11 6 0.000000188 -0.000000476 -0.000001703 12 6 -0.000000141 -0.000001326 0.000001112 13 6 0.000000126 0.000000301 -0.000000099 14 6 0.000000206 0.000001024 -0.000002790 15 6 -0.000000066 -0.000001109 -0.000001517 16 6 -0.000000079 -0.000000912 -0.000000874 17 6 0.000000032 0.000001849 -0.000000146 18 6 0.000000230 -0.000001020 -0.000000808 19 6 0.000000294 -0.000000587 -0.000000892 20 6 0.000000071 0.000002154 -0.000000455 21 6 -0.000000580 -0.000001930 0.000002837 22 6 -0.000000048 -0.000002723 -0.000001337 23 6 -0.000000208 0.000000877 -0.000000954 24 6 0.000000048 -0.000000324 -0.000000514 25 6 -0.000000175 -0.000000160 0.000004058 26 6 0.000000016 -0.000001102 -0.000000592 27 6 0.000000133 0.000001293 -0.000000026 28 6 0.000000179 -0.000000245 -0.000000460 29 6 0.000000115 0.000002063 0.000000447 30 6 -0.000000013 0.000001221 0.000000323 31 6 -0.000000363 0.000001941 0.000000980 32 1 0.000000110 -0.000001341 -0.000002220 33 1 -0.000000119 -0.000001381 0.000001409 34 1 -0.000000033 -0.000002456 0.000000594 35 1 0.000000131 0.000001903 -0.000002299 36 1 0.000000175 0.000001432 -0.000003019 37 1 0.000000243 0.000000645 -0.000003923 38 1 -0.000000109 0.000001457 0.000001524 39 1 -0.000000037 0.000002783 0.000000064 40 1 0.000000032 -0.000001566 -0.000001403 41 1 0.000000037 0.000003314 -0.000000310 42 1 -0.000000099 -0.000003067 0.000002467 43 1 0.000000055 -0.000003642 -0.000001181 44 1 -0.000000310 0.000001002 0.000005216 45 1 0.000000043 -0.000002287 -0.000001055 46 1 -0.000000041 0.000001882 0.000000093 47 1 -0.000000056 -0.000000957 -0.000000321 48 1 -0.000000032 0.000003218 0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005216 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000072 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 22 DE= 2.73D-12 DEPred=-3.13D-11 R=-8.71D-02 Trust test=-8.71D-02 RLast= 5.78D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00167 0.00327 0.00371 0.00539 0.00746 Eigenvalues --- 0.00877 0.00922 0.01248 0.01418 0.01499 Eigenvalues --- 0.01596 0.01818 0.01884 0.02087 0.02101 Eigenvalues --- 0.02148 0.02156 0.02176 0.02183 0.02188 Eigenvalues --- 0.02202 0.02208 0.02211 0.02221 0.02237 Eigenvalues --- 0.02257 0.02273 0.02281 0.02316 0.02471 Eigenvalues --- 0.02504 0.02518 0.02704 0.03008 0.03990 Eigenvalues --- 0.04873 0.04919 0.05153 0.05543 0.05627 Eigenvalues --- 0.05740 0.05859 0.06191 0.06643 0.06792 Eigenvalues --- 0.07656 0.08209 0.08351 0.09244 0.12650 Eigenvalues --- 0.14648 0.15492 0.15923 0.15933 0.15997 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16014 Eigenvalues --- 0.16017 0.16044 0.16106 0.16522 0.17477 Eigenvalues --- 0.17707 0.19511 0.20467 0.21989 0.22244 Eigenvalues --- 0.22619 0.22910 0.23494 0.24037 0.24095 Eigenvalues --- 0.24271 0.24554 0.24846 0.24997 0.25016 Eigenvalues --- 0.25301 0.25465 0.25874 0.27147 0.27561 Eigenvalues --- 0.28308 0.28930 0.29340 0.29715 0.31555 Eigenvalues --- 0.32396 0.32793 0.33756 0.34128 0.34465 Eigenvalues --- 0.34511 0.34571 0.34623 0.34955 0.35189 Eigenvalues --- 0.35311 0.35477 0.35506 0.35584 0.35616 Eigenvalues --- 0.35644 0.35754 0.35943 0.36139 0.36236 Eigenvalues --- 0.37095 0.39792 0.40580 0.42052 0.42432 Eigenvalues --- 0.43097 0.44126 0.44778 0.45492 0.46166 Eigenvalues --- 0.46618 0.46697 0.47292 0.47475 0.47789 Eigenvalues --- 0.47960 0.48469 0.49871 0.50710 0.52856 Eigenvalues --- 0.53186 0.53802 0.56208 0.57775 0.61509 Eigenvalues --- 0.63389 0.66210 1.29289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.56351537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66956028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11837 0.00000 0.00000 0.00000 0.00000 -3.11837 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00000 -0.00000 3.12286 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.656662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745261 -1.570263 2.611292 2 9 0 -3.549743 -0.898604 1.750520 3 9 0 -6.946872 -0.979070 -1.466049 4 8 0 -0.786284 0.289483 -1.237560 5 7 0 -2.181902 2.002437 0.774019 6 7 0 1.563630 -1.046299 0.241192 7 7 0 -1.975601 2.737083 -0.338067 8 7 0 -3.800833 3.472919 0.762376 9 7 0 8.679465 0.813913 -1.719946 10 6 0 -1.504200 -0.187913 -0.127168 11 6 0 -0.870556 -1.549389 0.280176 12 6 0 -1.370805 0.828641 1.032151 13 6 0 -2.977450 -0.400220 -0.488841 14 6 0 -0.778636 -2.495180 -0.919857 15 6 0 0.492560 -1.364282 0.895637 16 6 0 -3.933674 -0.750495 0.461869 17 6 0 -3.426300 -0.253492 -1.801889 18 6 0 2.660461 -0.940676 1.072220 19 6 0 -5.271354 -0.950470 0.169961 20 6 0 -4.760412 -0.446082 -2.148546 21 6 0 -3.280140 2.444264 1.407424 22 6 0 2.404006 -1.185981 2.393542 23 6 0 -5.659028 -0.791097 -1.152007 24 6 0 3.964022 -0.574781 0.486995 25 6 0 -2.969858 3.607829 -0.299372 26 6 0 5.149503 -0.668359 1.227177 27 6 0 4.019593 -0.123336 -0.837469 28 6 0 6.364310 -0.310121 0.664817 29 6 0 5.230585 0.235846 -1.410024 30 6 0 6.406787 0.144754 -0.658323 31 6 0 7.665781 0.515503 -1.247031 32 1 0 -1.528064 -1.981973 1.042093 33 1 0 -0.323313 1.131737 1.105264 34 1 0 -1.695459 0.405620 1.982873 35 1 0 -0.109856 -2.072041 -1.669925 36 1 0 -1.764800 -2.646823 -1.364710 37 1 0 -0.385479 -3.463404 -0.602716 38 1 0 -1.011309 1.229678 -1.350463 39 1 0 -2.700289 0.009833 -2.562138 40 1 0 -5.980346 -1.217496 0.943285 41 1 0 -5.107031 -0.333153 -3.168522 42 1 0 -3.647066 1.993297 2.318985 43 1 0 3.081750 -1.154191 3.233496 44 1 0 -3.091968 4.364667 -1.060549 45 1 0 5.129140 -1.036316 2.247450 46 1 0 3.099774 -0.057419 -1.406794 47 1 0 7.281070 -0.385485 1.238657 48 1 0 5.272528 0.587725 -2.434726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431604 0.000000 3 F 8.726002 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970718 3.352697 6.050803 2.988045 0.000000 6 N 2.561570 5.333523 8.680313 3.081090 4.858776 7 N 5.886852 4.478654 6.308381 2.866061 1.348703 8 N 7.036984 4.488840 5.889282 4.818870 2.187096 9 N 9.348557 12.826940 15.730914 9.492530 11.207219 10 C 3.803962 2.866190 5.660496 1.405802 2.463544 11 C 2.836442 3.124656 6.347927 2.385806 3.818242 12 C 3.567375 2.871795 6.371918 2.404983 1.449933 13 C 4.983813 2.364455 4.128718 2.416087 2.828510 14 C 3.955597 4.166414 6.375268 2.802738 5.006688 15 C 1.746355 4.157872 7.814800 2.986789 4.301434 16 C 5.213872 1.352761 3.584477 3.725007 3.277922 17 C 6.213853 3.612619 3.610218 2.753720 3.643219 18 C 2.536358 6.247279 9.937058 4.327635 5.674445 19 C 6.522568 2.337691 2.341945 4.861527 4.316162 20 C 7.364256 4.107702 2.351698 4.143024 4.602754 21 C 5.811160 3.371227 5.781089 4.225913 1.342586 22 C 1.716544 5.995264 10.118210 5.053696 5.815447 23 C 7.468897 3.589610 1.338842 4.991854 4.858375 24 C 3.982970 7.626141 11.091683 5.127031 6.670594 25 C 7.006190 4.984603 6.182024 4.081619 2.085744 26 C 4.703887 8.718015 12.396463 6.498150 7.815882 27 C 4.970795 8.037014 11.017747 4.840139 6.750878 28 C 6.078687 9.990672 13.497246 7.423581 8.854242 29 C 6.288970 9.400541 12.238039 6.019579 7.926907 30 C 6.759034 10.296777 13.425185 7.217806 8.903267 31 C 8.193331 11.694999 14.690518 8.455091 10.162307 32 H 2.792829 2.400572 6.054756 3.302509 4.046590 33 H 3.272732 3.866328 7.412064 2.532303 2.078989 34 H 3.202521 2.278894 6.433487 3.348324 2.061013 35 H 4.394522 4.990914 6.926827 2.494251 5.183397 36 H 4.823689 3.993363 5.444772 3.097669 5.134564 37 H 3.897742 4.704093 7.068885 3.827248 5.915906 38 H 5.159526 4.537547 6.334259 0.973320 2.545755 39 H 6.413493 4.488413 4.495865 2.344382 3.920349 40 H 6.938334 2.580921 2.606896 5.831411 4.982448 41 H 8.317813 5.190555 2.588559 4.773379 5.436450 42 H 5.663651 2.948850 5.835252 4.871967 2.129250 43 H 2.453454 6.800091 11.076535 6.085739 6.612061 44 H 7.964304 5.984454 6.601533 4.685578 3.126339 45 H 4.431239 8.694189 12.634216 6.992515 8.053344 46 H 4.896677 7.408934 10.089006 3.905179 6.074130 47 H 6.782672 10.855037 14.494899 8.465780 9.770666 48 H 7.114447 9.877142 12.357464 6.183151 8.238081 6 7 8 9 10 6 N 0.000000 7 N 5.213029 0.000000 8 N 7.033663 2.254750 0.000000 9 N 7.611936 10.915063 12.999618 0.000000 10 C 3.206882 2.970235 4.412199 10.356043 0.000000 11 C 2.485937 4.469584 5.834604 10.039352 1.555972 12 C 3.570984 2.425989 3.601391 10.420277 1.547642 13 C 4.644542 3.296832 4.152675 11.784456 1.531779 14 C 2.988897 5.398868 6.897955 10.052160 2.545246 15 C 1.294837 4.943181 6.469119 8.866297 2.533185 16 C 5.509678 4.078866 4.236175 12.895696 2.562383 17 C 5.449965 3.631920 4.538928 12.153009 2.550189 18 C 1.380146 6.083411 7.830973 6.863176 4.398816 19 C 6.836026 4.971733 4.698910 14.188381 3.855026 20 C 6.787092 4.600603 4.975221 13.505613 3.841294 21 C 6.083275 2.198704 1.321113 12.468786 3.526655 22 C 2.314812 6.483292 7.928813 7.765420 4.756489 23 C 7.360225 5.165093 5.029869 14.439217 4.321657 24 C 2.458583 6.850422 8.760860 5.388364 5.516186 25 C 6.519634 1.322211 1.355001 12.063611 4.072525 26 C 3.738113 8.050722 9.872929 4.831491 6.807117 27 C 2.836746 6.661363 8.755091 4.834419 5.569649 28 C 4.875238 8.935622 10.846706 3.508631 7.909211 29 C 4.221015 7.702882 9.836893 3.510696 6.868960 30 C 5.067929 8.779929 10.830077 2.596129 7.935773 31 C 6.472270 9.935687 12.011130 1.157693 9.264849 32 H 3.327987 4.937066 5.916043 10.937984 2.141587 33 H 3.008490 2.718528 4.206168 9.441019 2.157512 34 H 3.970287 3.301659 3.915422 11.023458 2.200258 35 H 2.739539 5.327525 7.091260 9.251130 2.806106 36 H 4.027287 5.484968 6.791256 11.008432 2.765079 37 H 3.217701 6.406603 7.851158 10.085477 3.493783 38 H 3.787314 2.055984 4.156640 9.706724 1.936222 39 H 5.211054 3.592987 4.925094 11.439171 2.720076 40 H 7.578511 5.772221 5.175229 15.037603 4.716121 41 H 7.525453 5.219548 5.625326 13.909767 4.717131 42 H 6.380260 3.225978 2.153127 13.024871 3.915765 43 H 3.357114 7.312651 8.653700 7.729453 5.767034 44 H 7.255872 2.101734 2.149595 12.312973 4.911028 45 H 4.091214 8.449898 10.113508 5.636345 7.096463 46 H 2.460383 5.891591 8.049034 5.655991 4.780277 47 H 5.841296 9.895577 11.744049 3.485311 8.893002 48 H 4.856593 7.845450 10.043489 3.488451 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899845 3.067476 0.000000 15 C 1.507032 2.880917 3.858389 2.488150 0.000000 16 C 3.170794 3.063852 1.393164 3.861004 4.489592 17 C 3.542057 3.664404 1.395382 3.579562 4.885485 18 C 3.669598 4.402635 5.874950 4.267581 2.215946 19 C 4.442732 4.372973 2.449243 4.874253 5.824135 20 C 4.716668 4.819874 2.436325 4.643600 6.140347 21 C 4.798546 2.529155 3.431987 6.005986 5.385185 22 C 3.914223 4.490132 6.155129 4.777220 2.434982 23 C 5.055256 5.077692 2.789881 5.174554 6.508719 24 C 4.936171 5.543209 7.011901 5.306597 3.583483 25 C 5.598199 3.471859 4.012532 6.514075 6.175619 26 C 6.157446 6.692792 8.310474 6.564287 4.720312 27 C 5.215009 5.784301 7.011192 5.353078 4.121113 28 C 7.350308 7.827114 9.413157 7.635926 5.970091 29 C 6.577824 7.063566 8.284020 6.618875 5.506847 30 C 7.530646 7.988513 9.401575 7.659501 6.298417 31 C 8.914325 9.324838 10.709424 8.971033 7.718790 32 H 1.095428 2.815028 2.635606 2.162006 2.117997 33 H 2.858091 1.092910 3.454346 4.178871 2.634332 34 H 2.720607 1.090055 2.898663 4.204884 3.016963 35 H 2.157481 4.159948 3.523214 1.090374 2.728725 36 H 2.170180 4.240168 2.699054 1.092432 3.442347 37 H 2.162927 4.697373 4.014271 1.092066 2.724394 38 H 3.225214 2.442727 2.695305 3.756877 3.746361 39 H 3.722612 3.918786 2.131554 3.558782 4.902927 40 H 5.163315 5.044051 3.425830 5.671117 6.474746 41 H 5.596469 5.740627 3.423493 5.335340 6.995430 42 H 4.941293 2.862469 3.749826 6.234133 5.516862 43 H 4.949647 5.348157 7.151095 5.826764 3.494800 44 H 6.458194 4.454803 4.800429 7.240774 7.035366 45 H 6.334806 6.870539 8.579551 6.860171 4.840747 46 H 4.564577 5.169104 6.155713 4.606719 3.715730 47 H 8.289896 8.739090 10.402966 8.606327 6.867283 48 H 7.048080 7.497409 8.533735 6.958140 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766194 0.000000 19 C 1.383686 2.788941 7.982973 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395242 4.195109 6.845504 4.125588 4.815624 22 C 6.639819 7.243179 1.368150 7.994431 8.515098 23 C 2.362856 2.386722 8.612982 1.386827 1.385510 24 C 7.899690 7.743324 1.475005 9.248449 9.114735 25 C 4.528070 4.168417 7.366862 5.127889 4.802054 26 C 9.115731 9.104491 2.508684 10.478146 10.471453 27 C 8.083073 7.509219 2.482378 9.381938 8.883219 28 C 10.309393 10.096727 3.779163 11.663773 11.475754 29 C 9.405344 8.679554 3.761818 10.686179 10.041437 30 C 10.439417 9.907368 4.267071 11.758594 11.281675 31 C 11.792813 11.132541 5.705489 13.096808 12.495905 32 H 2.764084 3.831342 4.316127 3.979552 4.794498 33 H 4.122070 4.472016 3.633028 5.449173 5.724041 34 H 2.942730 4.213628 4.649284 4.232334 5.214207 35 H 4.573031 3.784618 4.058818 5.593224 4.949797 36 H 3.411226 2.946140 5.332213 4.186734 3.798862 37 H 4.591612 4.581282 4.295033 5.548301 5.534787 38 H 3.968104 2.869802 4.905276 5.021226 4.183405 39 H 3.353201 1.083702 6.545966 3.872586 2.150122 40 H 2.153769 3.871490 8.646202 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325571 4.698766 7.067356 3.990286 5.210465 43 H 7.553877 8.277746 2.212281 8.899499 9.537678 44 H 5.402880 4.689218 8.110845 5.874910 5.206799 45 H 9.241460 9.497658 2.735816 10.606300 10.838653 46 H 7.310379 6.540962 2.668080 8.565015 7.904668 47 H 11.247538 11.131492 4.656820 12.610498 12.508961 48 H 9.743472 8.762290 4.632232 10.969224 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816203 0.000000 23 C 4.762075 8.816993 0.000000 24 C 7.901880 2.538136 9.764026 0.000000 25 C 2.088854 7.688355 5.225818 8.135803 0.000000 26 C 8.987758 3.027555 11.067968 1.400711 9.302696 27 C 8.057184 3.765471 9.706727 1.400391 7.941257 28 C 10.057510 4.409039 12.169340 2.421373 10.168907 29 C 9.232960 4.947550 10.940971 2.420739 8.935942 30 C 10.168166 5.206437 12.112119 2.792236 10.002159 31 C 11.427135 6.620807 13.389054 4.230672 11.116534 32 H 4.774392 4.233343 4.826709 5.696607 5.926566 33 H 3.249131 3.803912 6.104295 4.655717 3.886931 34 H 2.645453 4.416725 5.193215 5.935366 4.133627 35 H 6.318052 4.859668 5.718598 4.846708 6.505301 36 H 5.991673 5.799781 4.319024 6.367226 6.458156 37 H 6.878973 4.684596 5.937446 5.333832 7.534810 38 H 3.772102 5.614032 5.071904 5.602343 3.255196 39 H 4.692558 7.214053 3.374032 7.352008 4.258914 40 H 4.573295 8.508913 2.162246 9.975557 5.821597 41 H 5.656047 9.385071 2.140268 9.782903 5.322675 42 H 1.081180 6.835850 4.883506 8.238924 3.149780 43 H 7.533728 1.079755 9.785993 2.942344 8.472304 44 H 3.132770 8.540853 5.760214 8.751002 1.080327 45 H 9.139806 2.733148 11.313753 2.160953 9.677197 46 H 7.408208 4.024960 8.793168 2.145000 7.176409 47 H 10.935041 5.075461 13.165331 3.406411 11.108268 48 H 9.558084 5.889535 11.092584 3.405886 9.034250 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808064 6.145225 8.076323 7.524024 8.389055 33 H 5.762545 4.920392 6.855454 6.162392 7.026992 34 H 6.969793 6.394994 8.198136 7.714315 8.525864 35 H 6.166392 4.641421 7.104239 5.823590 6.957310 36 H 7.644592 6.332865 8.698367 7.566191 8.664105 37 H 6.465045 5.533157 7.557081 6.773209 7.691344 38 H 6.942794 5.234863 7.799493 6.320798 7.528896 39 H 8.742888 6.938951 9.627179 8.017307 9.304921 40 H 11.147004 10.216020 12.381091 11.547088 12.564312 41 H 11.163827 9.421948 12.094903 10.501542 11.793960 42 H 9.255057 8.556927 10.405270 9.788096 10.647132 43 H 2.921806 4.302903 4.252737 5.302073 5.281040 44 H 9.924056 8.412267 10.688860 9.296998 10.401721 45 H 1.084787 3.403139 2.134885 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350967 3.339253 0.000000 34 H 9.903391 2.571710 1.783319 0.000000 35 H 8.205776 3.061775 4.243988 4.689976 0.000000 36 H 9.947362 2.508140 4.738795 4.530842 1.778305 37 H 9.003867 2.491091 4.902691 4.834321 1.775048 38 H 8.707045 4.038077 2.552161 3.501180 3.437444 39 H 10.461387 4.281575 4.512042 4.671558 3.441015 40 H 13.929018 4.518519 6.127574 4.698458 6.482420 41 H 12.944383 5.766879 6.579902 6.222658 5.499207 42 H 11.953277 4.682243 3.641804 2.538200 6.704493 43 H 6.623922 5.170866 4.620529 5.178686 5.922190 44 H 11.427160 6.866349 4.775776 5.185239 7.120080 45 H 4.588473 6.831216 5.977816 6.980282 6.623114 46 H 4.604583 5.578337 4.409314 5.890544 3.798640 47 H 2.671783 8.954790 7.755411 9.042001 8.119736 48 H 2.672732 8.058515 6.643862 8.252344 6.052217 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060523 4.610972 2.410152 0.000000 40 H 5.014045 6.223887 5.995104 4.955109 0.000000 41 H 4.447170 6.218914 4.745811 2.505543 4.295545 42 H 6.216369 6.996419 4.582049 5.353118 4.200707 43 H 6.845472 5.663096 6.591558 8.268996 9.347227 44 H 7.142471 8.295384 3.773771 4.623069 6.596865 45 H 7.947820 6.665225 7.468924 9.248055 11.187241 46 H 5.510977 4.939055 4.308224 5.914396 9.450780 47 H 9.680854 8.464054 8.836054 10.687837 13.290773 48 H 7.818646 7.195897 6.408926 7.994748 11.886840 41 42 43 44 45 41 H 0.000000 42 H 6.136498 0.000000 43 H 10.426700 7.484649 0.000000 44 H 5.529335 4.165666 9.327990 0.000000 45 H 11.601999 9.284689 2.275519 10.377865 0.000000 46 H 8.398295 7.975382 4.768179 7.616587 4.293026 47 H 13.148803 11.236097 4.712174 11.638308 2.464153 48 H 10.446134 10.204536 6.321592 9.280002 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891730 0.0619751 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230341011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2416 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000002987 -0.000001591 2 9 0.000000083 -0.000002354 -0.000000864 3 9 0.000000194 0.000001214 -0.000001033 4 8 -0.000000039 0.000001347 0.000000592 5 7 -0.000000030 -0.000001068 0.000002512 6 7 -0.000000150 -0.000000152 -0.000001044 7 7 -0.000000468 0.000000042 0.000003033 8 7 -0.000000263 -0.000001377 0.000004246 9 7 -0.000000075 0.000002650 0.000001144 10 6 0.000000099 0.000000052 -0.000000351 11 6 0.000000094 -0.000000281 -0.000001657 12 6 0.000000023 -0.000001458 0.000001093 13 6 0.000000120 0.000000348 -0.000000157 14 6 0.000000229 0.000001012 -0.000002795 15 6 0.000000235 -0.000001149 -0.000001743 16 6 -0.000000001 -0.000000842 -0.000000904 17 6 -0.000000100 0.000001811 -0.000000284 18 6 0.000000150 -0.000001058 -0.000000973 19 6 0.000000050 -0.000000608 -0.000001053 20 6 0.000000135 0.000002168 -0.000000406 21 6 -0.000000478 -0.000001602 0.000002991 22 6 -0.000000026 -0.000002724 -0.000001290 23 6 -0.000000105 0.000000874 -0.000000889 24 6 0.000000030 -0.000000289 -0.000000499 25 6 -0.000000022 0.000000282 0.000004486 26 6 -0.000000023 -0.000001112 -0.000000591 27 6 0.000000036 0.000001262 -0.000000007 28 6 0.000000078 -0.000000251 -0.000000210 29 6 -0.000000078 0.000001979 0.000000343 30 6 -0.000000073 0.000001209 0.000000387 31 6 0.000000085 0.000002019 0.000000752 32 1 0.000000096 -0.000001333 -0.000002193 33 1 -0.000000096 -0.000001354 0.000001446 34 1 -0.000000067 -0.000002489 0.000000604 35 1 0.000000138 0.000001913 -0.000002294 36 1 0.000000177 0.000001427 -0.000003005 37 1 0.000000257 0.000000645 -0.000003934 38 1 -0.000000136 0.000001472 0.000001544 39 1 0.000000001 0.000002788 0.000000099 40 1 0.000000065 -0.000001564 -0.000001360 41 1 0.000000049 0.000003316 -0.000000280 42 1 -0.000000092 -0.000003062 0.000002431 43 1 0.000000072 -0.000003569 -0.000001154 44 1 -0.000000309 0.000000966 0.000005236 45 1 0.000000037 -0.000002222 -0.000001031 46 1 -0.000000015 0.000001804 0.000000070 47 1 0.000000003 -0.000000883 -0.000000270 48 1 -0.000000016 0.000003188 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005236 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000099 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 23 DE= -1.27D-11 DEPred=-1.66D-11 R= 7.69D-01 Trust test= 7.69D-01 RLast= 7.52D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00110 0.00343 0.00395 0.00549 0.00816 Eigenvalues --- 0.00899 0.00927 0.01335 0.01486 0.01503 Eigenvalues --- 0.01590 0.01820 0.01898 0.02089 0.02102 Eigenvalues --- 0.02148 0.02157 0.02183 0.02185 0.02189 Eigenvalues --- 0.02202 0.02208 0.02213 0.02236 0.02237 Eigenvalues --- 0.02259 0.02273 0.02281 0.02317 0.02483 Eigenvalues --- 0.02504 0.02594 0.02775 0.02968 0.03991 Eigenvalues --- 0.04878 0.05017 0.05217 0.05539 0.05628 Eigenvalues --- 0.05742 0.05834 0.06112 0.06687 0.06805 Eigenvalues --- 0.07762 0.08297 0.08359 0.09260 0.12661 Eigenvalues --- 0.14668 0.15574 0.15929 0.15993 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16038 0.16089 0.16099 0.16514 0.17429 Eigenvalues --- 0.17788 0.19765 0.20795 0.22003 0.22297 Eigenvalues --- 0.22658 0.23091 0.23515 0.24034 0.24143 Eigenvalues --- 0.24272 0.24754 0.24878 0.25007 0.25124 Eigenvalues --- 0.25301 0.25791 0.26051 0.27127 0.27853 Eigenvalues --- 0.28435 0.29006 0.29585 0.30282 0.31551 Eigenvalues --- 0.31771 0.32957 0.33735 0.34141 0.34494 Eigenvalues --- 0.34549 0.34573 0.34670 0.34970 0.35215 Eigenvalues --- 0.35393 0.35478 0.35505 0.35587 0.35617 Eigenvalues --- 0.35661 0.35806 0.35958 0.36197 0.36213 Eigenvalues --- 0.37111 0.39844 0.40492 0.42045 0.42509 Eigenvalues --- 0.43119 0.44284 0.45191 0.45782 0.46218 Eigenvalues --- 0.46613 0.46735 0.47390 0.47486 0.47841 Eigenvalues --- 0.48464 0.48706 0.49862 0.50670 0.52858 Eigenvalues --- 0.53029 0.53886 0.56230 0.57910 0.61408 Eigenvalues --- 0.64349 0.66381 1.29500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.61089066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31627 0.68373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 -0.00000 0.00000 0.00000 2.78735 R34 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 0.00000 -0.00000 1.87716 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 -0.00000 0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 0.00000 2.07464 A40 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 0.00000 -0.00000 2.16027 A42 2.12723 0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 -0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 -0.00000 0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 0.00000 2.12491 A51 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 0.00000 -0.00000 2.08945 A54 1.92654 0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13315 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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=-2.306378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570269 2.611288 2 9 0 -3.549743 -0.898605 1.750519 3 9 0 -6.946874 -0.979065 -1.466048 4 8 0 -0.786285 0.289480 -1.237563 5 7 0 -2.181897 2.002433 0.774021 6 7 0 1.563629 -1.046304 0.241189 7 7 0 -1.975600 2.737078 -0.338067 8 7 0 -3.800816 3.472928 0.762392 9 7 0 8.679462 0.813921 -1.719942 10 6 0 -1.504200 -0.187917 -0.127171 11 6 0 -0.870558 -1.549393 0.280170 12 6 0 -1.370802 0.828636 1.032149 13 6 0 -2.977450 -0.400221 -0.488843 14 6 0 -0.778638 -2.495183 -0.919864 15 6 0 0.492558 -1.364289 0.895633 16 6 0 -3.933675 -0.750495 0.461868 17 6 0 -3.426301 -0.253493 -1.801891 18 6 0 2.660458 -0.940679 1.072218 19 6 0 -5.271355 -0.950468 0.169960 20 6 0 -4.760414 -0.446080 -2.148547 21 6 0 -3.280125 2.444269 1.407435 22 6 0 2.404002 -1.185984 2.393540 23 6 0 -5.659030 -0.791094 -1.152007 24 6 0 3.964019 -0.574781 0.486995 25 6 0 -2.969849 3.607833 -0.299362 26 6 0 5.149497 -0.668338 1.227185 27 6 0 4.019594 -0.123355 -0.837476 28 6 0 6.364304 -0.310097 0.664825 29 6 0 5.230585 0.235829 -1.410030 30 6 0 6.406784 0.144758 -0.658321 31 6 0 7.665778 0.515509 -1.247028 32 1 0 -1.528066 -1.981978 1.042087 33 1 0 -0.323309 1.131729 1.105261 34 1 0 -1.695456 0.405613 1.982870 35 1 0 -0.109858 -2.072043 -1.669931 36 1 0 -1.764802 -2.646826 -1.364716 37 1 0 -0.385481 -3.463408 -0.602724 38 1 0 -1.011311 1.229675 -1.350466 39 1 0 -2.700291 0.009831 -2.562140 40 1 0 -5.980348 -1.217492 0.943285 41 1 0 -5.107033 -0.333151 -3.168523 42 1 0 -3.647047 1.993304 2.318999 43 1 0 3.081744 -1.154193 3.233495 44 1 0 -3.091960 4.364673 -1.060537 45 1 0 5.129132 -1.036277 2.247464 46 1 0 3.099777 -0.057454 -1.406807 47 1 0 7.281062 -0.385444 1.238672 48 1 0 5.272531 0.587692 -2.434736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970713 3.352696 6.050805 2.988045 0.000000 6 N 2.561570 5.333523 8.680313 3.081090 4.858773 7 N 5.886849 4.478650 6.308378 2.866061 1.348703 8 N 7.036976 4.488845 5.889301 4.818876 2.187096 9 N 9.348558 12.826937 15.730914 9.492528 11.207209 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347927 2.385806 3.818242 12 C 3.567370 2.871794 6.371919 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828511 14 C 3.955598 4.166417 6.375270 2.802738 5.006689 15 C 1.746355 4.157872 7.814799 2.986790 4.301432 16 C 5.213870 1.352761 3.584477 3.725007 3.277922 17 C 6.213851 3.612620 3.610218 2.753720 3.643221 18 C 2.536359 6.247277 9.937057 4.327635 5.674438 19 C 6.522565 2.337691 2.341945 4.861527 4.316163 20 C 7.364254 4.107702 2.351698 4.143023 4.602756 21 C 5.811151 3.371232 5.781105 4.225917 1.342586 22 C 1.716544 5.995260 10.118207 5.053695 5.815438 23 C 7.468895 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626138 11.091682 5.127030 6.670585 25 C 7.006185 4.984603 6.182032 4.081622 2.085743 26 C 4.703887 8.718010 12.396461 6.498146 7.815864 27 C 4.970796 8.037014 11.017748 4.840142 6.750881 28 C 6.078688 9.990666 13.497244 7.423577 8.854224 29 C 6.288971 9.400541 12.238040 6.019580 7.926908 30 C 6.759035 10.296774 13.425185 7.217805 8.903258 31 C 8.193331 11.694996 14.690518 8.455090 10.162297 32 H 2.792829 2.400574 6.054755 3.302509 4.046590 33 H 3.272727 3.866328 7.412065 2.532303 2.078989 34 H 3.202514 2.278894 6.433488 3.348324 2.061013 35 H 4.394523 4.990916 6.926829 2.494251 5.183397 36 H 4.823689 3.993367 5.444774 3.097669 5.134566 37 H 3.897744 4.704096 7.068887 3.827248 5.915907 38 H 5.159526 4.537546 6.334256 0.973320 2.545756 39 H 6.413491 4.488413 4.495865 2.344382 3.920352 40 H 6.938331 2.580920 2.606897 5.831411 4.982448 41 H 8.317810 5.190555 2.588559 4.773378 5.436453 42 H 5.663640 2.948860 5.835273 4.871972 2.129250 43 H 2.453453 6.800086 11.076532 6.085738 6.612052 44 H 7.964299 5.984454 6.601540 4.685582 3.126338 45 H 4.431239 8.694181 12.634214 6.992510 8.053319 46 H 4.896678 7.408938 10.089008 3.905186 6.074144 47 H 6.782672 10.855030 14.494898 8.465775 9.770643 48 H 7.114448 9.877143 12.357465 6.183154 8.238089 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033660 2.254750 0.000000 9 N 7.611935 10.915057 12.999602 0.000000 10 C 3.206881 2.970234 4.412205 10.356040 0.000000 11 C 2.485937 4.469583 5.834609 10.039352 1.555972 12 C 3.570980 2.425989 3.601391 10.420270 1.547642 13 C 4.644542 3.296830 4.152686 11.784454 1.531779 14 C 2.988898 5.398867 6.897963 10.052162 2.545247 15 C 1.294837 4.943180 6.469118 8.866297 2.533184 16 C 5.509677 4.078862 4.236185 12.895693 2.562384 17 C 5.449966 3.631918 4.538944 12.153008 2.550188 18 C 1.380146 6.083407 7.830963 6.863176 4.398814 19 C 6.836026 4.971729 4.698924 14.188379 3.855027 20 C 6.787092 4.600601 4.975240 13.505613 3.841294 21 C 6.083271 2.198704 1.321113 12.468771 3.526660 22 C 2.314811 6.483286 7.928800 7.765421 4.756486 23 C 7.360225 5.165090 5.029887 14.439216 4.321658 24 C 2.458583 6.850417 8.760848 5.388364 5.516184 25 C 6.519632 1.322211 1.355001 12.063599 4.072529 26 C 3.738115 8.050707 9.872904 4.831491 6.807112 27 C 2.836744 6.661369 8.755093 4.834419 5.569650 28 C 4.875239 8.935607 10.846680 3.508631 7.909206 29 C 4.221014 7.702886 9.836892 3.510696 6.868960 30 C 5.067929 8.779923 10.830062 2.596129 7.935771 31 C 6.472270 9.935680 12.011115 1.157693 9.264846 32 H 3.327987 4.937064 5.916048 10.937984 2.141586 33 H 3.008485 2.718530 4.206166 9.441010 2.157512 34 H 3.970283 3.301659 3.915422 11.023450 2.200257 35 H 2.739540 5.327523 7.091267 9.251132 2.806106 36 H 4.027288 5.484967 6.791268 11.008433 2.765079 37 H 3.217702 6.406602 7.851166 10.085480 3.493784 38 H 3.787316 2.055984 4.156644 9.706721 1.936222 39 H 5.211054 3.592987 4.925110 11.439171 2.720076 40 H 7.578510 5.772217 5.175241 15.037601 4.716122 41 H 7.525454 5.219546 5.625347 13.909767 4.717131 42 H 6.380255 3.225978 2.153127 13.024854 3.915772 43 H 3.357114 7.312645 8.653683 7.729455 5.767031 44 H 7.255871 2.101734 2.149595 12.312962 4.911031 45 H 4.091217 8.449875 10.113474 5.636345 7.096457 46 H 2.460379 5.891610 8.049050 5.655991 4.780281 47 H 5.841297 9.895556 11.744016 3.485312 8.892995 48 H 4.856591 7.845462 10.043497 3.488451 7.200729 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507031 2.880914 3.858388 2.488150 0.000000 16 C 3.170794 3.063852 1.393164 3.861007 4.489592 17 C 3.542056 3.664404 1.395382 3.579563 4.885485 18 C 3.669598 4.402629 5.874949 4.267583 2.215946 19 C 4.442733 4.372973 2.449243 4.874255 5.824135 20 C 4.716667 4.819875 2.436325 4.643600 6.140347 21 C 4.798550 2.529156 3.431998 6.005993 5.385183 22 C 3.914223 4.490125 6.155127 4.777222 2.434981 23 C 5.055256 5.077692 2.789881 5.174556 6.508719 24 C 4.936171 5.543202 7.011899 5.306599 3.583483 25 C 5.598202 3.471859 4.012538 6.514080 6.175619 26 C 6.157448 6.692777 8.310470 6.564295 4.720313 27 C 5.215008 5.784302 7.011193 5.353073 4.121112 28 C 7.350309 7.827101 9.413153 7.635933 5.970091 29 C 6.577822 7.063566 8.284020 6.618871 5.506846 30 C 7.530646 7.988506 9.401574 7.659503 6.298417 31 C 8.914325 9.324831 10.709422 8.971035 7.718790 32 H 1.095429 2.815028 2.635606 2.162006 2.117997 33 H 2.858090 1.092910 3.454346 4.178870 2.634329 34 H 2.720606 1.090055 2.898663 4.204883 3.016960 35 H 2.157481 4.159947 3.523215 1.090374 2.728725 36 H 2.170180 4.240169 2.699056 1.092432 3.442347 37 H 2.162927 4.697372 4.014273 1.092066 2.724394 38 H 3.225214 2.442728 2.695304 3.756877 3.746363 39 H 3.722611 3.918787 2.131554 3.558781 4.902926 40 H 5.163316 5.044051 3.425830 5.671120 6.474746 41 H 5.596468 5.740628 3.423493 5.335340 6.995430 42 H 4.941298 2.862469 3.749840 6.234142 5.516859 43 H 4.949647 5.348149 7.151092 5.826766 3.494800 44 H 6.458197 4.454804 4.800433 7.240778 7.035366 45 H 6.334810 6.870519 8.579547 6.860184 4.840749 46 H 4.564574 5.169113 6.155716 4.606706 3.715728 47 H 8.289898 8.739073 10.402961 8.606337 6.867284 48 H 7.048077 7.497414 8.533737 6.958132 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625050 6.766194 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395253 4.195124 6.845493 4.125601 4.815640 22 C 6.639816 7.243177 1.368150 7.994428 8.515096 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899688 7.743324 1.475005 9.248448 9.114734 25 C 4.528074 4.168426 7.366855 5.127894 4.802064 26 C 9.115727 9.104489 2.508685 10.478143 10.471452 27 C 8.083074 7.509220 2.482378 9.381939 8.883220 28 C 10.309389 10.096725 3.779163 11.663770 11.475753 29 C 9.405344 8.679555 3.761818 10.686179 10.041438 30 C 10.439415 9.907367 4.267071 11.758593 11.281674 31 C 11.792811 11.132541 5.705489 13.096807 12.495905 32 H 2.764084 3.831340 4.316127 3.979552 4.794497 33 H 4.122070 4.472017 3.633020 5.449174 5.724042 34 H 2.942730 4.213628 4.649277 4.232335 5.214208 35 H 4.573033 3.784618 4.058821 5.593226 4.949798 36 H 3.411230 2.946140 5.332215 4.186738 3.798863 37 H 4.591615 4.581282 4.295036 5.548304 5.534788 38 H 3.968102 2.869800 4.905275 5.021225 4.183403 39 H 3.353201 1.083702 6.545966 3.872586 2.150122 40 H 2.153769 3.871490 8.646200 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325586 4.698782 7.067344 3.990305 5.210484 43 H 7.553873 8.277743 2.212281 8.899495 9.537675 44 H 5.402882 4.689226 8.110840 5.874913 5.206808 45 H 9.241455 9.497656 2.735816 10.606296 10.838651 46 H 7.310382 6.540965 2.668080 8.565017 7.904670 47 H 11.247533 11.131490 4.656820 12.610494 12.508960 48 H 9.743473 8.762292 4.632232 10.969225 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816190 0.000000 23 C 4.762091 8.816990 0.000000 24 C 7.901867 2.538137 9.764025 0.000000 25 C 2.088854 7.688347 5.225826 8.135794 0.000000 26 C 8.987733 3.027555 11.067966 1.400711 9.302675 27 C 8.057185 3.765472 9.706728 1.400391 7.941262 28 C 10.057486 4.409039 12.169338 2.421373 10.168886 29 C 9.232958 4.947552 10.940972 2.420739 8.935945 30 C 10.168152 5.206438 12.112118 2.792237 10.002149 31 C 11.427121 6.620808 13.389053 4.230672 11.116523 32 H 4.774396 4.233343 4.826708 5.696607 5.926568 33 H 3.249128 3.803903 6.104296 4.655708 3.886930 34 H 2.645453 4.416716 5.193215 5.935358 4.133627 35 H 6.318058 4.859670 5.718600 4.846710 6.505306 36 H 5.991684 5.799782 4.319027 6.367228 6.458163 37 H 6.878979 4.684599 5.937448 5.333835 7.534814 38 H 3.772105 5.614032 5.071902 5.602342 3.255200 39 H 4.692571 7.214052 3.374032 7.352008 4.258925 40 H 4.573306 8.508910 2.162246 9.975556 5.821601 41 H 5.656063 9.385069 2.140268 9.782903 5.322687 42 H 1.081180 6.835834 4.883526 8.238910 3.149780 43 H 7.533711 1.079755 9.785990 2.942345 8.472293 44 H 3.132769 8.540845 5.760221 8.750994 1.080327 45 H 9.139774 2.733146 11.313751 2.160953 9.677167 46 H 7.408220 4.024962 8.793170 2.145000 7.176428 47 H 10.935010 5.075461 13.165328 3.406411 11.108239 48 H 9.558090 5.889536 11.092586 3.405886 9.034262 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808066 6.145223 8.076325 7.524022 8.389055 33 H 5.762527 4.920393 6.855437 6.162391 7.026983 34 H 6.969778 6.394994 8.198122 7.714314 8.525856 35 H 6.166400 4.641416 7.104247 5.823586 6.957312 36 H 7.644599 6.332861 8.698374 7.566188 8.664107 37 H 6.465057 5.533150 7.557092 6.773204 7.691347 38 H 6.942787 5.234869 7.799487 6.320802 7.528894 39 H 8.742887 6.938952 9.627177 8.017308 9.304921 40 H 11.147000 10.216021 12.381088 11.547088 12.564311 41 H 11.163826 9.421949 12.094903 10.501542 11.793961 42 H 9.255031 8.556925 10.405244 9.788091 10.647116 43 H 2.921804 4.302906 4.252736 5.302075 5.281042 44 H 9.924036 8.412274 10.688839 9.297002 10.401711 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350958 3.339252 0.000000 34 H 9.903384 2.571709 1.783319 0.000000 35 H 8.205778 3.061775 4.243986 4.689975 0.000000 36 H 9.947364 2.508140 4.738794 4.530842 1.778305 37 H 9.003870 2.491091 4.902689 4.834320 1.775048 38 H 8.707043 4.038077 2.552163 3.501180 3.437444 39 H 10.461387 4.281573 4.512043 4.671558 3.441014 40 H 13.929017 4.518519 6.127574 4.698458 6.482423 41 H 12.944384 5.766877 6.579903 6.222659 5.499208 42 H 11.953261 4.682249 3.641800 2.538199 6.704500 43 H 6.623923 5.170865 4.620520 5.178677 5.922193 44 H 11.427150 6.866351 4.775776 5.185239 7.120085 45 H 4.588473 6.831220 5.977792 6.980262 6.623127 46 H 4.604583 5.578333 4.409326 5.890551 3.798626 47 H 2.671783 8.954792 7.755390 9.041984 8.119747 48 H 2.672732 8.058512 6.643868 8.252347 6.052209 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949077 4.793309 0.000000 39 H 3.060521 4.610970 2.410151 0.000000 40 H 5.014049 6.223891 5.995102 4.955109 0.000000 41 H 4.447170 6.218914 4.745809 2.505543 4.295545 42 H 6.216382 6.996426 4.582053 5.353133 4.200725 43 H 6.845474 5.663099 6.591557 8.268995 9.347223 44 H 7.142477 8.295388 3.773774 4.623079 6.596867 45 H 7.947832 6.665245 7.468914 9.248054 11.187236 46 H 5.510966 4.939037 4.308238 5.914398 9.450782 47 H 9.680864 8.464070 8.836045 10.687835 13.290769 48 H 7.818638 7.195886 6.408935 7.994750 11.886841 41 42 43 44 45 41 H 0.000000 42 H 6.136517 0.000000 43 H 10.426698 7.484629 0.000000 44 H 5.529346 4.165666 9.327980 0.000000 45 H 11.601999 9.284654 2.275513 10.377836 0.000000 46 H 8.398297 7.975392 4.768182 7.616608 4.293026 47 H 13.148802 11.236064 4.712172 11.638280 2.464152 48 H 10.446135 10.204539 6.321595 9.280016 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230123386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2825 2477. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000156 -0.000003011 -0.000001663 2 9 0.000000072 -0.000002328 -0.000000968 3 9 0.000000142 0.000001197 -0.000001046 4 8 0.000000005 0.000001357 0.000000543 5 7 -0.000000027 -0.000000997 0.000002435 6 7 0.000000033 -0.000000149 -0.000001082 7 7 -0.000000256 0.000000267 0.000003405 8 7 -0.000000281 -0.000001198 0.000004318 9 7 -0.000000064 0.000002636 0.000001139 10 6 -0.000000012 0.000000073 -0.000000272 11 6 0.000000116 -0.000000401 -0.000001701 12 6 -0.000000098 -0.000001320 0.000001105 13 6 0.000000063 0.000000303 -0.000000228 14 6 0.000000198 0.000001004 -0.000002794 15 6 0.000000035 -0.000001082 -0.000001544 16 6 -0.000000008 -0.000000863 -0.000000849 17 6 0.000000021 0.000001830 -0.000000178 18 6 0.000000175 -0.000001037 -0.000000876 19 6 0.000000167 -0.000000602 -0.000000973 20 6 0.000000075 0.000002153 -0.000000445 21 6 -0.000000398 -0.000001908 0.000002917 22 6 0.000000021 -0.000002684 -0.000001359 23 6 -0.000000089 0.000000885 -0.000000888 24 6 0.000000038 -0.000000324 -0.000000508 25 6 -0.000000167 -0.000000007 0.000004201 26 6 -0.000000090 -0.000001106 -0.000000628 27 6 0.000000029 0.000001252 0.000000056 28 6 0.000000047 -0.000000371 -0.000000082 29 6 -0.000000204 0.000002032 0.000000326 30 6 -0.000000132 0.000001197 0.000000383 31 6 0.000000221 0.000002084 0.000000683 32 1 0.000000113 -0.000001346 -0.000002201 33 1 -0.000000094 -0.000001373 0.000001435 34 1 -0.000000055 -0.000002463 0.000000591 35 1 0.000000149 0.000001924 -0.000002308 36 1 0.000000182 0.000001438 -0.000003009 37 1 0.000000250 0.000000650 -0.000003933 38 1 -0.000000109 0.000001474 0.000001539 39 1 -0.000000013 0.000002789 0.000000093 40 1 0.000000054 -0.000001568 -0.000001370 41 1 0.000000037 0.000003319 -0.000000306 42 1 -0.000000132 -0.000003039 0.000002458 43 1 0.000000047 -0.000003601 -0.000001204 44 1 -0.000000322 0.000001000 0.000005221 45 1 0.000000060 -0.000002269 -0.000001062 46 1 0.000000008 0.000001867 0.000000083 47 1 0.000000042 -0.000000932 -0.000000284 48 1 -0.000000004 0.000003245 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005221 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000033 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= 9.55D-12 DEPred=-2.31D-11 R=-4.14D-01 Trust test=-4.14D-01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00229 0.00307 0.00385 0.00559 0.00658 Eigenvalues --- 0.00862 0.00908 0.01213 0.01456 0.01498 Eigenvalues --- 0.01594 0.01825 0.01881 0.02088 0.02102 Eigenvalues --- 0.02148 0.02156 0.02172 0.02184 0.02188 Eigenvalues --- 0.02203 0.02207 0.02212 0.02231 0.02238 Eigenvalues --- 0.02259 0.02273 0.02281 0.02317 0.02479 Eigenvalues --- 0.02505 0.02563 0.02707 0.02924 0.03992 Eigenvalues --- 0.04725 0.04877 0.05160 0.05472 0.05557 Eigenvalues --- 0.05702 0.05746 0.05868 0.06650 0.06724 Eigenvalues --- 0.07695 0.08258 0.08334 0.09248 0.12648 Eigenvalues --- 0.14656 0.15278 0.15915 0.15994 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16048 0.16053 0.16122 0.16599 0.17586 Eigenvalues --- 0.17738 0.19703 0.20496 0.22006 0.22135 Eigenvalues --- 0.22590 0.22942 0.23494 0.24009 0.24120 Eigenvalues --- 0.24396 0.24505 0.24767 0.24997 0.25009 Eigenvalues --- 0.25344 0.25588 0.25913 0.27038 0.27911 Eigenvalues --- 0.28454 0.28862 0.29363 0.29743 0.31567 Eigenvalues --- 0.32290 0.32996 0.33726 0.34131 0.34497 Eigenvalues --- 0.34537 0.34570 0.34653 0.34983 0.35219 Eigenvalues --- 0.35298 0.35477 0.35505 0.35605 0.35614 Eigenvalues --- 0.35653 0.35774 0.35958 0.36151 0.36244 Eigenvalues --- 0.37079 0.39830 0.40023 0.42056 0.42399 Eigenvalues --- 0.43118 0.43686 0.44519 0.45709 0.46251 Eigenvalues --- 0.46559 0.46665 0.47166 0.47494 0.47829 Eigenvalues --- 0.47977 0.48444 0.49857 0.50843 0.52870 Eigenvalues --- 0.53185 0.53733 0.56430 0.57930 0.61670 Eigenvalues --- 0.62565 0.66603 1.29342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.82461676D-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= 2.28944253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 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R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A3 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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=-1.710810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745258 -1.570276 2.611288 2 9 0 -3.549742 -0.898603 1.750521 3 9 0 -6.946875 -0.979064 -1.466043 4 8 0 -0.786285 0.289476 -1.237565 5 7 0 -2.181894 2.002434 0.774016 6 7 0 1.563628 -1.046303 0.241191 7 7 0 -1.975593 2.737079 -0.338070 8 7 0 -3.800815 3.472927 0.762379 9 7 0 8.679460 0.813931 -1.719940 10 6 0 -1.504199 -0.187918 -0.127171 11 6 0 -0.870559 -1.549394 0.280172 12 6 0 -1.370800 0.828637 1.032147 13 6 0 -2.977450 -0.400222 -0.488842 14 6 0 -0.778640 -2.495186 -0.919860 15 6 0 0.492558 -1.364290 0.895634 16 6 0 -3.933674 -0.750494 0.461870 17 6 0 -3.426303 -0.253494 -1.801889 18 6 0 2.660458 -0.940681 1.072219 19 6 0 -5.271355 -0.950466 0.169964 20 6 0 -4.760416 -0.446081 -2.148544 21 6 0 -3.280126 2.444269 1.407426 22 6 0 2.404003 -1.185991 2.393540 23 6 0 -5.659031 -0.791093 -1.152003 24 6 0 3.964019 -0.574781 0.486995 25 6 0 -2.969843 3.607832 -0.299371 26 6 0 5.149498 -0.668348 1.227182 27 6 0 4.019591 -0.123342 -0.837471 28 6 0 6.364305 -0.310105 0.664823 29 6 0 5.230582 0.235844 -1.410024 30 6 0 6.406782 0.144763 -0.658319 31 6 0 7.665776 0.515517 -1.247026 32 1 0 -1.528067 -1.981977 1.042090 33 1 0 -0.323307 1.131729 1.105259 34 1 0 -1.695455 0.405617 1.982869 35 1 0 -0.109860 -2.072048 -1.669929 36 1 0 -1.764804 -2.646828 -1.364712 37 1 0 -0.385484 -3.463411 -0.602718 38 1 0 -1.011308 1.229672 -1.350468 39 1 0 -2.700292 0.009830 -2.562140 40 1 0 -5.980347 -1.217489 0.943290 41 1 0 -5.107036 -0.333152 -3.168520 42 1 0 -3.647051 1.993304 2.318988 43 1 0 3.081746 -1.154203 3.233495 44 1 0 -3.091952 4.364671 -1.060548 45 1 0 5.129135 -1.036298 2.247457 46 1 0 3.099773 -0.057434 -1.406799 47 1 0 7.281064 -0.385460 1.238666 48 1 0 5.272525 0.587718 -2.434728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970719 3.352698 6.050805 2.988045 0.000000 6 N 2.561570 5.333520 8.680313 3.081089 4.858769 7 N 5.886854 4.478654 6.308382 2.866061 1.348703 8 N 7.036984 4.488845 5.889294 4.818872 2.187096 9 N 9.348558 12.826934 15.730914 9.492526 11.207202 10 C 3.803963 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347927 2.385806 3.818242 12 C 3.567376 2.871795 6.371919 2.404983 1.449933 13 C 4.983813 2.364455 4.128718 2.416087 2.828512 14 C 3.955595 4.166416 6.375270 2.802738 5.006689 15 C 1.746355 4.157870 7.814799 2.986791 4.301432 16 C 5.213871 1.352761 3.584477 3.725007 3.277924 17 C 6.213853 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247276 9.937058 4.327635 5.674437 19 C 6.522566 2.337691 2.341945 4.861527 4.316164 20 C 7.364256 4.107702 2.351698 4.143023 4.602756 21 C 5.811160 3.371232 5.781097 4.225914 1.342586 22 C 1.716544 5.995260 10.118208 5.053698 5.815442 23 C 7.468896 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626136 11.091682 5.127029 6.670582 25 C 7.006191 4.984606 6.182032 4.081620 2.085743 26 C 4.703887 8.718009 12.396461 6.498147 7.815865 27 C 4.970796 8.037010 11.017747 4.840138 6.750869 28 C 6.078687 9.990665 13.497244 7.423577 8.854224 29 C 6.288971 9.400537 12.238039 6.019576 7.926895 30 C 6.759035 10.296771 13.425185 7.217803 8.903252 31 C 8.193332 11.694993 14.690518 8.455088 10.162290 32 H 2.792828 2.400572 6.054755 3.302509 4.046590 33 H 3.272734 3.866328 7.412065 2.532304 2.078989 34 H 3.202521 2.278893 6.433487 3.348324 2.061013 35 H 4.394522 4.990916 6.926830 2.494251 5.183397 36 H 4.823687 3.993366 5.444775 3.097668 5.134566 37 H 3.897740 4.704094 7.068887 3.827248 5.915907 38 H 5.159530 4.537547 6.334258 0.973320 2.545755 39 H 6.413494 4.488413 4.495865 2.344382 3.920350 40 H 6.938331 2.580921 2.606897 5.831411 4.982450 41 H 8.317812 5.190555 2.588559 4.773379 5.436452 42 H 5.663649 2.948856 5.835261 4.871969 2.129250 43 H 2.453454 6.800087 11.076533 6.085741 6.612057 44 H 7.964305 5.984457 6.601542 4.685579 3.126338 45 H 4.431239 8.694182 12.634214 6.992513 8.053326 46 H 4.896678 7.408932 10.089006 3.905180 6.074127 47 H 6.782671 10.855029 14.494898 8.465776 9.770645 48 H 7.114447 9.877138 12.357464 6.183149 8.238072 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611936 10.915045 12.999593 0.000000 10 C 3.206880 2.970235 4.412202 10.356038 0.000000 11 C 2.485937 4.469584 5.834607 10.039353 1.555972 12 C 3.570977 2.425989 3.601391 10.420265 1.547642 13 C 4.644541 3.296833 4.152682 11.784453 1.531779 14 C 2.988900 5.398868 6.897960 10.052166 2.545247 15 C 1.294837 4.943180 6.469117 8.866298 2.533185 16 C 5.509676 4.078866 4.236182 12.895692 2.562384 17 C 5.449966 3.631921 4.538936 12.153008 2.550188 18 C 1.380146 6.083404 7.830964 6.863176 4.398814 19 C 6.836025 4.971734 4.698920 14.188378 3.855027 20 C 6.787092 4.600604 4.975231 13.505613 3.841294 21 C 6.083268 2.198704 1.321112 12.468765 3.526657 22 C 2.314811 6.483289 7.928806 7.765421 4.756489 23 C 7.360225 5.165094 5.029880 14.439216 4.321658 24 C 2.458583 6.850411 8.760846 5.388364 5.516183 25 C 6.519627 1.322211 1.355001 12.063588 4.072527 26 C 3.738114 8.050706 9.872908 4.831491 6.807112 27 C 2.836745 6.661354 8.755080 4.834419 5.569646 28 C 4.875239 8.935604 10.846682 3.508631 7.909206 29 C 4.221015 7.702870 9.836878 3.510697 6.868956 30 C 5.067929 8.779913 10.830056 2.596129 7.935769 31 C 6.472270 9.935670 12.011107 1.157693 9.264844 32 H 3.327987 4.937065 5.916046 10.937985 2.141586 33 H 3.008481 2.718529 4.206167 9.441004 2.157512 34 H 3.970281 3.301659 3.915422 11.023446 2.200257 35 H 2.739542 5.327524 7.091264 9.251136 2.806106 36 H 4.027290 5.484969 6.791264 11.008437 2.765079 37 H 3.217705 6.406602 7.851163 10.085486 3.493783 38 H 3.787312 2.055984 4.156641 9.706716 1.936222 39 H 5.211055 3.592988 4.925101 11.439171 2.720076 40 H 7.578509 5.772222 5.175238 15.037599 4.716122 41 H 7.525454 5.219549 5.625337 13.909768 4.717131 42 H 6.380253 3.225978 2.153127 13.024850 3.915768 43 H 3.357114 7.312649 8.653692 7.729454 5.767034 44 H 7.255866 2.101734 2.149595 12.312948 4.911030 45 H 4.091216 8.449880 10.113484 5.636346 7.096459 46 H 2.460381 5.891588 8.049030 5.655992 4.780275 47 H 5.841297 9.895556 11.744021 3.485312 8.892996 48 H 4.856592 7.845441 10.043477 3.488452 7.200724 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507032 2.880915 3.858388 2.488150 0.000000 16 C 3.170794 3.063853 1.393164 3.861006 4.489591 17 C 3.542057 3.664404 1.395382 3.579564 4.885486 18 C 3.669598 4.402628 5.874949 4.267583 2.215947 19 C 4.442732 4.372973 2.449243 4.874255 5.824134 20 C 4.716668 4.819875 2.436325 4.643601 6.140347 21 C 4.798548 2.529155 3.431993 6.005990 5.385183 22 C 3.914223 4.490129 6.155128 4.777220 2.434981 23 C 5.055256 5.077692 2.789881 5.174557 6.508719 24 C 4.936171 5.543200 7.011899 5.306601 3.583483 25 C 5.598201 3.471859 4.012537 6.514078 6.175618 26 C 6.157447 6.692779 8.310471 6.564294 4.720312 27 C 5.215008 5.784294 7.011191 5.353079 4.121112 28 C 7.350309 7.827101 9.413153 7.635932 5.970091 29 C 6.577823 7.063557 8.284018 6.618877 5.506847 30 C 7.530646 7.988501 9.401572 7.659506 6.298417 31 C 8.914325 9.324826 10.709421 8.971039 7.718790 32 H 1.095429 2.815028 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178870 2.634329 34 H 2.720606 1.090055 2.898662 4.204883 3.016960 35 H 2.157481 4.159947 3.523215 1.090374 2.728725 36 H 2.170180 4.240169 2.699056 1.092432 3.442347 37 H 2.162927 4.697372 4.014273 1.092066 2.724394 38 H 3.225214 2.442727 2.695305 3.756877 3.746362 39 H 3.722612 3.918787 2.131554 3.558783 4.902928 40 H 5.163315 5.044051 3.425830 5.671119 6.474745 41 H 5.596469 5.740628 3.423493 5.335342 6.995430 42 H 4.941295 2.862469 3.749832 6.234137 5.516860 43 H 4.949647 5.348154 7.151094 5.826764 3.494800 44 H 6.458196 4.454803 4.800434 7.240777 7.035365 45 H 6.334808 6.870525 8.579548 6.860179 4.840748 46 H 4.564575 5.169100 6.155712 4.606716 3.715729 47 H 8.289897 8.739075 10.402962 8.606335 6.867284 48 H 7.048078 7.497402 8.533733 6.958141 6.144081 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625050 6.766194 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395249 4.195116 6.845494 4.125595 4.815631 22 C 6.639816 7.243179 1.368150 7.994428 8.515098 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899687 7.743324 1.475005 9.248447 9.114734 25 C 4.528075 4.168423 7.366853 5.127896 4.802062 26 C 9.115726 9.104490 2.508684 10.478143 10.471452 27 C 8.083071 7.509219 2.482378 9.381937 8.883219 28 C 10.309389 10.096725 3.779163 11.663769 11.475754 29 C 9.405341 8.679554 3.761818 10.686176 10.041437 30 C 10.439413 9.907367 4.267071 11.758591 11.281674 31 C 11.792809 11.132541 5.705490 13.096806 12.495905 32 H 2.764083 3.831341 4.316127 3.979551 4.794497 33 H 4.122070 4.472017 3.633019 5.449174 5.724042 34 H 2.942729 4.213627 4.649277 4.232334 5.214206 35 H 4.573033 3.784620 4.058821 5.593226 4.949799 36 H 3.411229 2.946142 5.332216 4.186738 3.798864 37 H 4.591614 4.581283 4.295037 5.548303 5.534789 38 H 3.968104 2.869801 4.905274 5.021226 4.183405 39 H 3.353201 1.083702 6.545967 3.872586 2.150122 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325578 4.698772 7.067346 3.990295 5.210473 43 H 7.553874 8.277745 2.212281 8.899496 9.537677 44 H 5.402885 4.689224 8.110837 5.874916 5.206807 45 H 9.241456 9.497657 2.735816 10.606296 10.838652 46 H 7.310378 6.540963 2.668080 8.565014 7.904669 47 H 11.247533 11.131491 4.656819 12.610494 12.508960 48 H 9.743469 8.762290 4.632232 10.969222 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816196 0.000000 23 C 4.762083 8.816991 0.000000 24 C 7.901866 2.538137 9.764025 0.000000 25 C 2.088854 7.688351 5.225826 8.135789 0.000000 26 C 8.987738 3.027555 11.067966 1.400711 9.302676 27 C 8.057174 3.765472 9.706727 1.400391 7.941247 28 C 10.057488 4.409039 12.169338 2.421373 10.168885 29 C 9.232947 4.947551 10.940970 2.420739 8.935929 30 C 10.168147 5.206438 12.112118 2.792237 10.002140 31 C 11.427115 6.620808 13.389053 4.230672 11.116513 32 H 4.774394 4.233342 4.826708 5.696607 5.926568 33 H 3.249130 3.803908 6.104296 4.655705 3.886930 34 H 2.645453 4.416721 5.193214 5.935356 4.133627 35 H 6.318055 4.859669 5.718601 4.846712 6.505304 36 H 5.991680 5.799781 4.319027 6.367229 6.458161 37 H 6.878976 4.684596 5.937448 5.333838 7.534813 38 H 3.772103 5.614034 5.071904 5.602339 3.255197 39 H 4.692563 7.214054 3.374032 7.352009 4.258920 40 H 4.573302 8.508910 2.162246 9.975554 5.821603 41 H 5.656054 9.385071 2.140269 9.782904 5.322683 42 H 1.081180 6.835842 4.883514 8.238910 3.149780 43 H 7.533721 1.079755 9.785991 2.942345 8.472299 44 H 3.132769 8.540849 5.760223 8.750989 1.080327 45 H 9.139784 2.733146 11.313751 2.160953 9.677175 46 H 7.408204 4.024961 8.793169 2.145000 7.176406 47 H 10.935016 5.075461 13.165329 3.406412 11.108242 48 H 9.558074 5.889536 11.092584 3.405886 9.034239 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808065 6.145224 8.076324 7.524023 8.389055 33 H 5.762528 4.920383 6.855437 6.162381 7.026977 34 H 6.969781 6.394987 8.198123 7.714307 8.525853 35 H 6.166398 4.641423 7.104246 5.823593 6.957315 36 H 7.644598 6.332866 8.698373 7.566193 8.664110 37 H 6.465055 5.533159 7.557092 6.773213 7.691352 38 H 6.942787 5.234860 7.799485 6.320793 7.528889 39 H 8.742888 6.938952 9.627178 8.017307 9.304921 40 H 11.147000 10.216018 12.381087 11.547086 12.564309 41 H 11.163827 9.421949 12.094904 10.501543 11.793961 42 H 9.255037 8.556917 10.405249 9.788083 10.647114 43 H 2.921805 4.302904 4.252736 5.302074 5.281041 44 H 9.924036 8.412257 10.688836 9.296984 10.401700 45 H 1.084787 3.403139 2.134884 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350952 3.339252 0.000000 34 H 9.903380 2.571709 1.783319 0.000000 35 H 8.205781 3.061775 4.243986 4.689975 0.000000 36 H 9.947367 2.508140 4.738794 4.530842 1.778305 37 H 9.003876 2.491091 4.902689 4.834321 1.775048 38 H 8.707038 4.038077 2.552163 3.501180 3.437444 39 H 10.461387 4.281574 4.512043 4.671557 3.441017 40 H 13.929015 4.518518 6.127574 4.698457 6.482423 41 H 12.944385 5.766878 6.579903 6.222658 5.499210 42 H 11.953257 4.682246 3.641803 2.538199 6.704496 43 H 6.623923 5.170865 4.620526 5.178682 5.922191 44 H 11.427138 6.866351 4.775776 5.185239 7.120083 45 H 4.588473 6.831219 5.977798 6.980268 6.623122 46 H 4.604583 5.578335 4.409310 5.890541 3.798638 47 H 2.671783 8.954791 7.755392 9.041987 8.119744 48 H 2.672732 8.058514 6.643854 8.252337 6.052218 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949077 4.793309 0.000000 39 H 3.060523 4.610973 2.410152 0.000000 40 H 5.014049 6.223889 5.995104 4.955109 0.000000 41 H 4.447171 6.218916 4.745810 2.505543 4.295545 42 H 6.216376 6.996422 4.582050 5.353123 4.200716 43 H 6.845472 5.663096 6.591560 8.268998 9.347223 44 H 7.142476 8.295387 3.773772 4.623075 6.596871 45 H 7.947828 6.665238 7.468917 9.248055 11.187236 46 H 5.510975 4.939052 4.308225 5.914397 9.450779 47 H 9.680862 8.464067 8.836045 10.687836 13.290769 48 H 7.818646 7.195899 6.408923 7.994749 11.886838 41 42 43 44 45 41 H 0.000000 42 H 6.136505 0.000000 43 H 10.426700 7.484640 0.000000 44 H 5.529344 4.165666 9.327986 0.000000 45 H 11.602000 9.284667 2.275515 10.377843 0.000000 46 H 8.398297 7.975377 4.768181 7.616584 4.293026 47 H 13.148803 11.236072 4.712173 11.638281 2.464153 48 H 10.446135 10.204525 6.321594 9.279991 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231092822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2432 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000134 -0.000003013 -0.000001669 2 9 0.000000050 -0.000002347 -0.000000964 3 9 0.000000139 0.000001198 -0.000001051 4 8 0.000000017 0.000001376 0.000000547 5 7 -0.000000011 -0.000001102 0.000002464 6 7 0.000000010 -0.000000188 -0.000001142 7 7 -0.000000377 0.000000147 0.000003169 8 7 -0.000000217 -0.000001199 0.000004225 9 7 -0.000000019 0.000002645 0.000001110 10 6 0.000000020 0.000000024 -0.000000240 11 6 0.000000112 -0.000000410 -0.000001693 12 6 -0.000000062 -0.000001400 0.000001091 13 6 0.000000100 0.000000370 -0.000000252 14 6 0.000000218 0.000001013 -0.000002782 15 6 0.000000079 -0.000001073 -0.000001549 16 6 -0.000000021 -0.000000866 -0.000000800 17 6 -0.000000013 0.000001832 -0.000000204 18 6 0.000000102 -0.000001082 -0.000000968 19 6 0.000000117 -0.000000603 -0.000001002 20 6 0.000000053 0.000002148 -0.000000410 21 6 -0.000000381 -0.000001774 0.000002994 22 6 0.000000003 -0.000002649 -0.000001247 23 6 -0.000000030 0.000000894 -0.000000898 24 6 0.000000007 -0.000000278 -0.000000548 25 6 -0.000000212 0.000000164 0.000004385 26 6 0.000000024 -0.000001056 -0.000000598 27 6 0.000000053 0.000001213 0.000000029 28 6 0.000000117 -0.000000191 -0.000000342 29 6 0.000000092 0.000001976 0.000000430 30 6 -0.000000015 0.000001213 0.000000353 31 6 -0.000000213 0.000001955 0.000000897 32 1 0.000000115 -0.000001341 -0.000002215 33 1 -0.000000097 -0.000001348 0.000001435 34 1 -0.000000050 -0.000002488 0.000000594 35 1 0.000000145 0.000001923 -0.000002304 36 1 0.000000186 0.000001445 -0.000003003 37 1 0.000000251 0.000000653 -0.000003935 38 1 -0.000000129 0.000001482 0.000001545 39 1 -0.000000000 0.000002776 0.000000094 40 1 0.000000062 -0.000001566 -0.000001371 41 1 0.000000044 0.000003316 -0.000000290 42 1 -0.000000115 -0.000003039 0.000002456 43 1 0.000000050 -0.000003580 -0.000001182 44 1 -0.000000301 0.000000973 0.000005232 45 1 0.000000037 -0.000002221 -0.000001044 46 1 -0.000000019 0.000001800 0.000000064 47 1 -0.000000034 -0.000000875 -0.000000295 48 1 -0.000000021 0.000003154 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005232 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000102 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= -7.73D-12 DEPred=-1.71D-12 R= 4.52D+00 Trust test= 4.52D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00151 0.00287 0.00411 0.00567 0.00679 Eigenvalues --- 0.00898 0.00951 0.01215 0.01466 0.01506 Eigenvalues --- 0.01623 0.01825 0.01894 0.02088 0.02104 Eigenvalues --- 0.02148 0.02157 0.02176 0.02185 0.02189 Eigenvalues --- 0.02204 0.02207 0.02212 0.02236 0.02237 Eigenvalues --- 0.02261 0.02273 0.02281 0.02314 0.02483 Eigenvalues --- 0.02508 0.02585 0.02768 0.02918 0.03991 Eigenvalues --- 0.04635 0.04879 0.05205 0.05458 0.05550 Eigenvalues --- 0.05686 0.05745 0.05864 0.06678 0.06812 Eigenvalues --- 0.07670 0.08282 0.08368 0.09259 0.12618 Eigenvalues --- 0.14668 0.15373 0.15915 0.15997 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16052 0.16078 0.16117 0.16548 0.17498 Eigenvalues --- 0.17757 0.19827 0.20486 0.22010 0.22233 Eigenvalues --- 0.22620 0.23076 0.23494 0.24026 0.24113 Eigenvalues --- 0.24287 0.24447 0.24837 0.25002 0.25078 Eigenvalues --- 0.25361 0.25617 0.25980 0.27034 0.27962 Eigenvalues --- 0.28574 0.29061 0.29352 0.30098 0.31548 Eigenvalues --- 0.31666 0.33075 0.33855 0.34141 0.34498 Eigenvalues --- 0.34522 0.34571 0.34658 0.34993 0.35227 Eigenvalues --- 0.35359 0.35477 0.35504 0.35602 0.35613 Eigenvalues --- 0.35665 0.35823 0.35984 0.36156 0.36239 Eigenvalues --- 0.37178 0.39881 0.40140 0.42041 0.42454 Eigenvalues --- 0.43121 0.43904 0.44628 0.45750 0.46418 Eigenvalues --- 0.46636 0.46751 0.47368 0.47483 0.47821 Eigenvalues --- 0.48254 0.48556 0.49859 0.51062 0.52873 Eigenvalues --- 0.53198 0.53742 0.56456 0.58115 0.61743 Eigenvalues --- 0.62218 0.66753 1.29368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.08675077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09434 0.90566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 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-0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00000 -0.00000 -0.00000 0.02355 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 -0.00000 -0.00000 -0.00000 -3.11837 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D108 3.13662 -0.00000 -0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 -0.00000 0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00000 0.00000 3.13315 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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=-1.312465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570276 2.611287 2 9 0 -3.549742 -0.898602 1.750520 3 9 0 -6.946875 -0.979062 -1.466044 4 8 0 -0.786285 0.289477 -1.237565 5 7 0 -2.181894 2.002433 0.774018 6 7 0 1.563628 -1.046304 0.241189 7 7 0 -1.975596 2.737078 -0.338069 8 7 0 -3.800814 3.472927 0.762387 9 7 0 8.679460 0.813929 -1.719940 10 6 0 -1.504199 -0.187918 -0.127172 11 6 0 -0.870558 -1.549395 0.280170 12 6 0 -1.370800 0.828636 1.032147 13 6 0 -2.977450 -0.400221 -0.488843 14 6 0 -0.778640 -2.495186 -0.919863 15 6 0 0.492558 -1.364291 0.895633 16 6 0 -3.933674 -0.750493 0.461869 17 6 0 -3.426302 -0.253493 -1.801890 18 6 0 2.660458 -0.940681 1.072219 19 6 0 -5.271355 -0.950465 0.169963 20 6 0 -4.760415 -0.446080 -2.148545 21 6 0 -3.280123 2.444269 1.407432 22 6 0 2.404002 -1.185990 2.393539 23 6 0 -5.659031 -0.791092 -1.152004 24 6 0 3.964018 -0.574781 0.486995 25 6 0 -2.969846 3.607832 -0.299366 26 6 0 5.149497 -0.668339 1.227185 27 6 0 4.019592 -0.123351 -0.837474 28 6 0 6.364303 -0.310097 0.664826 29 6 0 5.230583 0.235835 -1.410027 30 6 0 6.406783 0.144762 -0.658319 31 6 0 7.665776 0.515515 -1.247026 32 1 0 -1.528067 -1.981978 1.042087 33 1 0 -0.323306 1.131728 1.105259 34 1 0 -1.695453 0.405614 1.982869 35 1 0 -0.109859 -2.072047 -1.669931 36 1 0 -1.764804 -2.646827 -1.364716 37 1 0 -0.385484 -3.463410 -0.602722 38 1 0 -1.011310 1.229673 -1.350469 39 1 0 -2.700292 0.009830 -2.562140 40 1 0 -5.980347 -1.217488 0.943289 41 1 0 -5.107035 -0.333151 -3.168521 42 1 0 -3.647045 1.993305 2.318995 43 1 0 3.081744 -1.154201 3.233495 44 1 0 -3.091956 4.364671 -1.060542 45 1 0 5.129132 -1.036282 2.247463 46 1 0 3.099775 -0.057449 -1.406804 47 1 0 7.281061 -0.385445 1.238671 48 1 0 5.272528 0.587701 -2.434733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970717 3.352696 6.050805 2.988045 0.000000 6 N 2.561570 5.333521 8.680313 3.081090 4.858770 7 N 5.886853 4.478651 6.308379 2.866061 1.348703 8 N 7.036980 4.488843 5.889297 4.818875 2.187096 9 N 9.348558 12.826935 15.730914 9.492527 11.207203 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347927 2.385806 3.818242 12 C 3.567374 2.871794 6.371919 2.404983 1.449933 13 C 4.983812 2.364455 4.128718 2.416087 2.828511 14 C 3.955596 4.166417 6.375271 2.802738 5.006689 15 C 1.746355 4.157871 7.814799 2.986791 4.301432 16 C 5.213870 1.352761 3.584477 3.725007 3.277922 17 C 6.213852 3.612619 3.610218 2.753720 3.643221 18 C 2.536359 6.247276 9.937057 4.327635 5.674436 19 C 6.522565 2.337691 2.341945 4.861527 4.316163 20 C 7.364255 4.107702 2.351698 4.143023 4.602756 21 C 5.811156 3.371231 5.781102 4.225916 1.342586 22 C 1.716544 5.995260 10.118207 5.053697 5.815440 23 C 7.468895 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626136 11.091682 5.127029 6.670582 25 C 7.006190 4.984603 6.182030 4.081622 2.085743 26 C 4.703887 8.718008 12.396461 6.498146 7.815861 27 C 4.970796 8.037012 11.017747 4.840140 6.750874 28 C 6.078687 9.990664 13.497244 7.423577 8.854220 29 C 6.288971 9.400538 12.238039 6.019578 7.926900 30 C 6.759035 10.296772 13.425185 7.217803 8.903253 31 C 8.193332 11.694993 14.690518 8.455088 10.162291 32 H 2.792828 2.400573 6.054754 3.302509 4.046590 33 H 3.272732 3.866328 7.412065 2.532303 2.078990 34 H 3.202518 2.278894 6.433488 3.348324 2.061013 35 H 4.394522 4.990917 6.926830 2.494251 5.183397 36 H 4.823688 3.993368 5.444775 3.097668 5.134566 37 H 3.897741 4.704096 7.068888 3.827248 5.915907 38 H 5.159530 4.537546 6.334256 0.973320 2.545756 39 H 6.413493 4.488413 4.495865 2.344382 3.920352 40 H 6.938331 2.580921 2.606896 5.831411 4.982449 41 H 8.317811 5.190555 2.588559 4.773378 5.436453 42 H 5.663644 2.948857 5.835269 4.871971 2.129250 43 H 2.453453 6.800085 11.076532 6.085740 6.612054 44 H 7.964304 5.984454 6.601539 4.685581 3.126338 45 H 4.431239 8.694180 12.634214 6.992511 8.053318 46 H 4.896678 7.408935 10.089007 3.905184 6.074136 47 H 6.782672 10.855028 14.494898 8.465775 9.770640 48 H 7.114448 9.877140 12.357464 6.183151 8.238080 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611936 10.915049 12.999595 0.000000 10 C 3.206880 2.970234 4.412204 10.356038 0.000000 11 C 2.485937 4.469583 5.834608 10.039352 1.555972 12 C 3.570977 2.425989 3.601391 10.420265 1.547642 13 C 4.644541 3.296830 4.152684 11.784453 1.531779 14 C 2.988899 5.398867 6.897962 10.052165 2.545247 15 C 1.294837 4.943180 6.469117 8.866297 2.533185 16 C 5.509676 4.078863 4.236182 12.895692 2.562384 17 C 5.449966 3.631919 4.538941 12.153008 2.550188 18 C 1.380146 6.083405 7.830962 6.863177 4.398814 19 C 6.836026 4.971730 4.698921 14.188378 3.855027 20 C 6.787092 4.600602 4.975237 13.505613 3.841294 21 C 6.083268 2.198704 1.321113 12.468765 3.526659 22 C 2.314811 6.483288 7.928803 7.765421 4.756487 23 C 7.360225 5.165091 5.029883 14.439216 4.321658 24 C 2.458583 6.850413 8.760845 5.388364 5.516183 25 C 6.519629 1.322211 1.355001 12.063592 4.072528 26 C 3.738115 8.050704 9.872902 4.831491 6.807111 27 C 2.836744 6.661362 8.755086 4.834419 5.569647 28 C 4.875239 8.935603 10.846677 3.508631 7.909205 29 C 4.221014 7.702878 9.836884 3.510697 6.868958 30 C 5.067929 8.779917 10.830056 2.596129 7.935769 31 C 6.472270 9.935674 12.011108 1.157693 9.264844 32 H 3.327987 4.937064 5.916047 10.937984 2.141586 33 H 3.008481 2.718530 4.206166 9.441004 2.157512 34 H 3.970280 3.301659 3.915422 11.023445 2.200257 35 H 2.739541 5.327524 7.091266 9.251134 2.806106 36 H 4.027289 5.484967 6.791266 11.008436 2.765079 37 H 3.217705 6.406602 7.851164 10.085485 3.493783 38 H 3.787314 2.055984 4.156643 9.706718 1.936222 39 H 5.211054 3.592988 4.925107 11.439171 2.720076 40 H 7.578510 5.772218 5.175238 15.037600 4.716122 41 H 7.525454 5.219547 5.625343 13.909768 4.717131 42 H 6.380252 3.225978 2.153127 13.024848 3.915770 43 H 3.357114 7.312647 8.653687 7.729455 5.767033 44 H 7.255868 2.101734 2.149595 12.312954 4.911030 45 H 4.091217 8.449874 10.113474 5.636346 7.096457 46 H 2.460379 5.891601 8.049042 5.655992 4.780278 47 H 5.841297 9.895553 11.744013 3.485312 8.892995 48 H 4.856591 7.845453 10.043488 3.488452 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507032 2.880914 3.858388 2.488150 0.000000 16 C 3.170794 3.063852 1.393164 3.861008 4.489591 17 C 3.542056 3.664404 1.395382 3.579563 4.885485 18 C 3.669598 4.402627 5.874949 4.267583 2.215946 19 C 4.442733 4.372973 2.449243 4.874256 5.824134 20 C 4.716667 4.819875 2.436325 4.643601 6.140347 21 C 4.798549 2.529155 3.431996 6.005992 5.385183 22 C 3.914223 4.490126 6.155127 4.777221 2.434981 23 C 5.055256 5.077692 2.789881 5.174557 6.508718 24 C 4.936171 5.543199 7.011898 5.306601 3.583483 25 C 5.598201 3.471859 4.012536 6.514079 6.175619 26 C 6.157447 6.692775 8.310470 6.564296 4.720313 27 C 5.215007 5.784297 7.011192 5.353075 4.121112 28 C 7.350309 7.827097 9.413152 7.635934 5.970091 29 C 6.577822 7.063560 8.284019 6.618874 5.506846 30 C 7.530646 7.988501 9.401572 7.659505 6.298417 31 C 8.914325 9.324826 10.709421 8.971038 7.718790 32 H 1.095429 2.815028 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178869 2.634329 34 H 2.720606 1.090055 2.898663 4.204883 3.016959 35 H 2.157481 4.159947 3.523216 1.090374 2.728725 36 H 2.170180 4.240169 2.699056 1.092432 3.442347 37 H 2.162927 4.697372 4.014273 1.092066 2.724394 38 H 3.225214 2.442728 2.695304 3.756877 3.746363 39 H 3.722611 3.918787 2.131554 3.558781 4.902927 40 H 5.163316 5.044051 3.425830 5.671120 6.474745 41 H 5.596468 5.740628 3.423493 5.335341 6.995430 42 H 4.941296 2.862469 3.749837 6.234140 5.516858 43 H 4.949647 5.348151 7.151092 5.826765 3.494799 44 H 6.458196 4.454804 4.800432 7.240777 7.035366 45 H 6.334810 6.870518 8.579547 6.860184 4.840749 46 H 4.564574 5.169107 6.155714 4.606709 3.715728 47 H 8.289898 8.739070 10.402961 8.606338 6.867284 48 H 7.048077 7.497407 8.533735 6.958136 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766194 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395251 4.195121 6.845492 4.125598 4.815637 22 C 6.639816 7.243178 1.368150 7.994428 8.515097 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899687 7.743324 1.475005 9.248447 9.114734 25 C 4.528073 4.168425 7.366854 5.127893 4.802062 26 C 9.115726 9.104489 2.508684 10.478142 10.471452 27 C 8.083072 7.509220 2.482378 9.381937 8.883220 28 C 10.309388 10.096725 3.779163 11.663769 11.475753 29 C 9.405342 8.679554 3.761818 10.686177 10.041437 30 C 10.439414 9.907367 4.267071 11.758592 11.281674 31 C 11.792809 11.132540 5.705490 13.096806 12.495905 32 H 2.764083 3.831340 4.316127 3.979551 4.794496 33 H 4.122070 4.472017 3.633018 5.449174 5.724042 34 H 2.942730 4.213628 4.649275 4.232335 5.214207 35 H 4.573034 3.784620 4.058821 5.593228 4.949799 36 H 3.411231 2.946141 5.332216 4.186739 3.798864 37 H 4.591615 4.581282 4.295038 5.548304 5.534788 38 H 3.968102 2.869800 4.905275 5.021225 4.183403 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325583 4.698779 7.067342 3.990301 5.210481 43 H 7.553872 8.277744 2.212281 8.899495 9.537676 44 H 5.402882 4.689225 8.110839 5.874912 5.206806 45 H 9.241454 9.497656 2.735816 10.606295 10.838652 46 H 7.310380 6.540964 2.668080 8.565015 7.904670 47 H 11.247532 11.131490 4.656820 12.610493 12.508960 48 H 9.743471 8.762291 4.632232 10.969224 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816192 0.000000 23 C 4.762088 8.816990 0.000000 24 C 7.901864 2.538137 9.764025 0.000000 25 C 2.088854 7.688349 5.225824 8.135790 0.000000 26 C 8.987731 3.027554 11.067966 1.400711 9.302673 27 C 8.057178 3.765472 9.706727 1.400391 7.941255 28 C 10.057483 4.409039 12.169338 2.421373 10.168882 29 C 9.232951 4.947552 10.940971 2.420739 8.935937 30 C 10.168147 5.206438 12.112118 2.792237 10.002143 31 C 11.427115 6.620808 13.389053 4.230672 11.116516 32 H 4.774395 4.233342 4.826708 5.696607 5.926568 33 H 3.249129 3.803905 6.104296 4.655704 3.886931 34 H 2.645453 4.416717 5.193215 5.935354 4.133627 35 H 6.318057 4.859669 5.718601 4.846711 6.505305 36 H 5.991682 5.799782 4.319028 6.367229 6.458162 37 H 6.878978 4.684598 5.937448 5.333838 7.534813 38 H 3.772105 5.614034 5.071902 5.602340 3.255199 39 H 4.692569 7.214053 3.374032 7.352009 4.258923 40 H 4.573304 8.508909 2.162246 9.975554 5.821600 41 H 5.656060 9.385070 2.140268 9.782903 5.322685 42 H 1.081180 6.835836 4.883522 8.238907 3.149780 43 H 7.533714 1.079755 9.785990 2.942345 8.472296 44 H 3.132770 8.540848 5.760220 8.750991 1.080327 45 H 9.139773 2.733146 11.313750 2.160953 9.677167 46 H 7.408213 4.024961 8.793170 2.145000 7.176419 47 H 10.935007 5.075461 13.165328 3.406412 11.108236 48 H 9.558081 5.889536 11.092585 3.405886 9.034252 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808066 6.145223 8.076325 7.524022 8.389055 33 H 5.762524 4.920386 6.855433 6.162384 7.026977 34 H 6.969776 6.394989 8.198119 7.714308 8.525852 35 H 6.166400 4.641419 7.104248 5.823589 6.957314 36 H 7.644600 6.332863 8.698375 7.566190 8.664109 37 H 6.465059 5.533154 7.557095 6.773209 7.691351 38 H 6.942786 5.234865 7.799485 6.320798 7.528891 39 H 8.742887 6.938952 9.627178 8.017308 9.304921 40 H 11.146999 10.216019 12.381086 11.547086 12.564309 41 H 11.163827 9.421949 12.094903 10.501543 11.793961 42 H 9.255029 8.556919 10.405241 9.788085 10.647111 43 H 2.921804 4.302905 4.252736 5.302076 5.281042 44 H 9.924033 8.412267 10.688835 9.296994 10.401705 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350952 3.339253 0.000000 34 H 9.903379 2.571709 1.783319 0.000000 35 H 8.205780 3.061775 4.243985 4.689974 0.000000 36 H 9.947366 2.508140 4.738794 4.530842 1.778305 37 H 9.003875 2.491091 4.902689 4.834320 1.775048 38 H 8.707040 4.038077 2.552163 3.501180 3.437444 39 H 10.461387 4.281573 4.512043 4.671558 3.441016 40 H 13.929015 4.518518 6.127574 4.698458 6.482424 41 H 12.944385 5.766877 6.579903 6.222659 5.499209 42 H 11.953255 4.682247 3.641801 2.538199 6.704499 43 H 6.623924 5.170865 4.620523 5.178678 5.922192 44 H 11.427143 6.866350 4.775776 5.185239 7.120084 45 H 4.588473 6.831220 5.977790 6.980260 6.623127 46 H 4.604583 5.578333 4.409318 5.890545 3.798630 47 H 2.671783 8.954792 7.755387 9.041981 8.119747 48 H 2.672732 8.058513 6.643860 8.252341 6.052212 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949076 4.793309 0.000000 39 H 3.060521 4.610971 2.410151 0.000000 40 H 5.014050 6.223891 5.995102 4.955109 0.000000 41 H 4.447170 6.218914 4.745808 2.505543 4.295545 42 H 6.216380 6.996424 4.582052 5.353130 4.200721 43 H 6.845473 5.663098 6.591560 8.268996 9.347222 44 H 7.142476 8.295387 3.773773 4.623077 6.596866 45 H 7.947832 6.665245 7.468915 9.248054 11.187236 46 H 5.510968 4.939043 4.308233 5.914398 9.450780 47 H 9.680865 8.464072 8.836044 10.687836 13.290768 48 H 7.818641 7.195892 6.408930 7.994750 11.886839 41 42 43 44 45 41 H 0.000000 42 H 6.136514 0.000000 43 H 10.426698 7.484632 0.000000 44 H 5.529344 4.165666 9.327984 0.000000 45 H 11.601999 9.284654 2.275513 10.377836 0.000000 46 H 8.398297 7.975385 4.768182 7.616599 4.293025 47 H 13.148803 11.236061 4.712173 11.638277 2.464152 48 H 10.446135 10.204531 6.321595 9.280006 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231198833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2333 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000002977 -0.000001687 2 9 0.000000086 -0.000002338 -0.000000927 3 9 0.000000147 0.000001199 -0.000001044 4 8 0.000000003 0.000001347 0.000000529 5 7 -0.000000048 -0.000001086 0.000002526 6 7 -0.000000078 -0.000000165 -0.000001087 7 7 -0.000000232 0.000000259 0.000003188 8 7 -0.000000168 -0.000001265 0.000004290 9 7 -0.000000053 0.000002652 0.000001139 10 6 0.000000035 0.000000054 -0.000000257 11 6 0.000000145 -0.000000421 -0.000001692 12 6 -0.000000064 -0.000001399 0.000001070 13 6 0.000000090 0.000000332 -0.000000224 14 6 0.000000190 0.000001012 -0.000002795 15 6 0.000000081 -0.000001073 -0.000001568 16 6 -0.000000012 -0.000000870 -0.000000831 17 6 -0.000000033 0.000001833 -0.000000253 18 6 0.000000123 -0.000001036 -0.000000905 19 6 0.000000086 -0.000000601 -0.000001030 20 6 0.000000066 0.000002146 -0.000000427 21 6 -0.000000513 -0.000001760 0.000002905 22 6 0.000000012 -0.000002720 -0.000001255 23 6 -0.000000044 0.000000899 -0.000000875 24 6 0.000000056 -0.000000319 -0.000000514 25 6 -0.000000242 0.000000066 0.000004359 26 6 0.000000082 -0.000001083 -0.000000623 27 6 0.000000093 0.000001303 -0.000000065 28 6 0.000000073 -0.000000241 -0.000000424 29 6 0.000000143 0.000002023 0.000000500 30 6 0.000000024 0.000001244 0.000000320 31 6 -0.000000300 0.000001921 0.000000913 32 1 0.000000108 -0.000001352 -0.000002195 33 1 -0.000000078 -0.000001348 0.000001437 34 1 -0.000000066 -0.000002466 0.000000608 35 1 0.000000145 0.000001920 -0.000002305 36 1 0.000000186 0.000001436 -0.000003012 37 1 0.000000249 0.000000655 -0.000003940 38 1 -0.000000111 0.000001494 0.000001557 39 1 -0.000000003 0.000002788 0.000000103 40 1 0.000000069 -0.000001566 -0.000001360 41 1 0.000000046 0.000003318 -0.000000293 42 1 -0.000000119 -0.000003037 0.000002441 43 1 0.000000075 -0.000003600 -0.000001188 44 1 -0.000000305 0.000000976 0.000005239 45 1 0.000000041 -0.000002285 -0.000001031 46 1 -0.000000025 0.000001853 0.000000073 47 1 -0.000000043 -0.000000932 -0.000000289 48 1 -0.000000046 0.000003209 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005239 RMS 0.000001488 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 0.000000040 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= 3.64D-12 DEPred=-1.31D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00223 0.00299 0.00381 0.00579 0.00689 Eigenvalues --- 0.00874 0.00911 0.01218 0.01459 0.01498 Eigenvalues --- 0.01596 0.01825 0.01885 0.02088 0.02102 Eigenvalues --- 0.02148 0.02156 0.02177 0.02184 0.02188 Eigenvalues --- 0.02203 0.02206 0.02213 0.02232 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02315 0.02480 Eigenvalues --- 0.02506 0.02567 0.02708 0.02910 0.03992 Eigenvalues --- 0.04481 0.04875 0.05161 0.05413 0.05549 Eigenvalues --- 0.05677 0.05743 0.05878 0.06624 0.06765 Eigenvalues --- 0.07672 0.08246 0.08349 0.09246 0.12625 Eigenvalues --- 0.14644 0.15377 0.15910 0.15995 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16011 Eigenvalues --- 0.16055 0.16057 0.16121 0.16565 0.17564 Eigenvalues --- 0.17751 0.19663 0.20468 0.22004 0.22247 Eigenvalues --- 0.22640 0.22987 0.23492 0.24036 0.24114 Eigenvalues --- 0.24369 0.24455 0.24783 0.25003 0.25042 Eigenvalues --- 0.25369 0.25594 0.25936 0.27062 0.27808 Eigenvalues --- 0.28501 0.29131 0.29363 0.29853 0.31576 Eigenvalues --- 0.32019 0.33039 0.33755 0.34128 0.34494 Eigenvalues --- 0.34551 0.34572 0.34700 0.34999 0.35217 Eigenvalues --- 0.35340 0.35477 0.35504 0.35606 0.35619 Eigenvalues --- 0.35662 0.35801 0.35976 0.36174 0.36271 Eigenvalues --- 0.37071 0.39889 0.40099 0.42030 0.42468 Eigenvalues --- 0.43128 0.43973 0.44628 0.45733 0.46420 Eigenvalues --- 0.46622 0.46687 0.47302 0.47484 0.47833 Eigenvalues --- 0.48155 0.48447 0.49846 0.51089 0.52876 Eigenvalues --- 0.53110 0.53773 0.56513 0.58045 0.62161 Eigenvalues --- 0.62460 0.66714 1.29338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.30367318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23326511D-03 Skip linear search -- no minimum in search direction. 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 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 -0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D3 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D4 3.12562 -0.00000 0.00000 -0.00000 -0.00000 3.12562 D5 -2.88316 0.00000 0.00000 0.00000 0.00000 -2.88316 D6 -0.80422 -0.00000 0.00000 0.00000 0.00000 -0.80422 D7 1.31948 -0.00000 0.00000 0.00000 0.00000 1.31949 D8 3.02900 0.00000 0.00000 0.00000 0.00000 3.02900 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02199 0.00000 0.00000 -0.00000 -0.00000 -1.02199 D11 1.05301 0.00000 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D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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=-1.772167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570294 2.611283 2 9 0 -3.549740 -0.898598 1.750523 3 9 0 -6.946881 -0.979053 -1.466033 4 8 0 -0.786286 0.289466 -1.237572 5 7 0 -2.181883 2.002432 0.774011 6 7 0 1.563625 -1.046309 0.241189 7 7 0 -1.975583 2.737074 -0.338078 8 7 0 -3.800793 3.472936 0.762383 9 7 0 8.679451 0.813957 -1.719931 10 6 0 -1.504199 -0.187924 -0.127176 11 6 0 -0.870561 -1.549402 0.280168 12 6 0 -1.370793 0.828631 1.032140 13 6 0 -2.977452 -0.400224 -0.488842 14 6 0 -0.778644 -2.495194 -0.919865 15 6 0 0.492556 -1.364301 0.895630 16 6 0 -3.933674 -0.750490 0.461872 17 6 0 -3.426306 -0.253497 -1.801889 18 6 0 2.660455 -0.940688 1.072218 19 6 0 -5.271356 -0.950458 0.169970 20 6 0 -4.760421 -0.446080 -2.148540 21 6 0 -3.280107 2.444276 1.407427 22 6 0 2.404000 -1.186005 2.393538 23 6 0 -5.659035 -0.791087 -1.151996 24 6 0 3.964014 -0.574782 0.486996 25 6 0 -2.969826 3.607835 -0.299373 26 6 0 5.149493 -0.668336 1.227187 27 6 0 4.019587 -0.123349 -0.837472 28 6 0 6.364298 -0.310087 0.664830 29 6 0 5.230577 0.235844 -1.410023 30 6 0 6.406776 0.144775 -0.658314 31 6 0 7.665768 0.515536 -1.247018 32 1 0 -1.528071 -1.981984 1.042085 33 1 0 -0.323298 1.131719 1.105250 34 1 0 -1.695446 0.405613 1.982864 35 1 0 -0.109862 -2.072058 -1.669933 36 1 0 -1.764808 -2.646833 -1.364718 37 1 0 -0.385491 -3.463419 -0.602723 38 1 0 -1.011307 1.229662 -1.350476 39 1 0 -2.700297 0.009822 -2.562142 40 1 0 -5.980348 -1.217477 0.943298 41 1 0 -5.107043 -0.333152 -3.168516 42 1 0 -3.647030 1.993314 2.318992 43 1 0 3.081742 -1.154220 3.233493 44 1 0 -3.091935 4.364674 -1.060549 45 1 0 5.129129 -1.036280 2.247464 46 1 0 3.099770 -0.057449 -1.406802 47 1 0 7.281056 -0.385432 1.238676 48 1 0 5.272521 0.587713 -2.434728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540706 4.239916 6.293987 0.000000 5 N 4.970722 3.352698 6.050807 2.988045 0.000000 6 N 2.561570 5.333517 8.680313 3.081088 4.858760 7 N 5.886859 4.478653 6.308382 2.866061 1.348703 8 N 7.036985 4.488848 5.889305 4.818875 2.187096 9 N 9.348558 12.826925 15.730912 9.492520 11.207176 10 C 3.803965 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347927 2.385806 3.818242 12 C 3.567379 2.871795 6.371919 2.404983 1.449933 13 C 4.983813 2.364455 4.128718 2.416087 2.828513 14 C 3.955593 4.166420 6.375275 2.802736 5.006689 15 C 1.746355 4.157868 7.814799 2.986793 4.301430 16 C 5.213869 1.352761 3.584477 3.725007 3.277924 17 C 6.213853 3.612620 3.610218 2.753720 3.643223 18 C 2.536359 6.247270 9.937057 4.327636 5.674427 19 C 6.522563 2.337691 2.341945 4.861527 4.316165 20 C 7.364255 4.107702 2.351698 4.143023 4.602758 21 C 5.811160 3.371235 5.781106 4.225917 1.342586 22 C 1.716544 5.995255 10.118205 5.053701 5.815437 23 C 7.468894 3.589610 1.338842 4.991853 4.858379 24 C 3.982970 7.626130 11.091681 5.127028 6.670567 25 C 7.006195 4.984607 6.182038 4.081622 2.085744 26 C 4.703887 8.718001 12.396460 6.498145 7.815845 27 C 4.970796 8.037004 11.017747 4.840136 6.750856 28 C 6.078688 9.990656 13.497243 7.423573 8.854200 29 C 6.288971 9.400530 12.238039 6.019573 7.926878 30 C 6.759035 10.296763 13.425184 7.217799 8.903230 31 C 8.193331 11.694984 14.690517 8.455082 10.162266 32 H 2.792827 2.400574 6.054753 3.302509 4.046592 33 H 3.272739 3.866328 7.412065 2.532304 2.078989 34 H 3.202522 2.278893 6.433487 3.348324 2.061013 35 H 4.394519 4.990920 6.926837 2.494249 5.183397 36 H 4.823685 3.993373 5.444780 3.097664 5.134567 37 H 3.897736 4.704099 7.068891 3.827247 5.915907 38 H 5.159536 4.537546 6.334257 0.973320 2.545755 39 H 6.413495 4.488413 4.495865 2.344381 3.920353 40 H 6.938328 2.580920 2.606897 5.831411 4.982450 41 H 8.317812 5.190555 2.588559 4.773378 5.436454 42 H 5.663648 2.948861 5.835272 4.871971 2.129250 43 H 2.453453 6.800080 11.076530 6.085745 6.612053 44 H 7.964310 5.984458 6.601549 4.685581 3.126339 45 H 4.431239 8.694174 12.634213 6.992511 8.053305 46 H 4.896678 7.408928 10.089007 3.905179 6.074119 47 H 6.782672 10.855020 14.494896 8.465772 9.770620 48 H 7.114448 9.877132 12.357464 6.183144 8.238056 6 7 8 9 10 6 N 0.000000 7 N 5.213015 0.000000 8 N 7.033647 2.254750 0.000000 9 N 7.611935 10.915019 12.999559 0.000000 10 C 3.206877 2.970235 4.412205 10.356030 0.000000 11 C 2.485937 4.469584 5.834610 10.039352 1.555972 12 C 3.570968 2.425989 3.601391 10.420245 1.547642 13 C 4.644539 3.296833 4.152688 11.784447 1.531779 14 C 2.988902 5.398867 6.897965 10.052171 2.545247 15 C 1.294837 4.943179 6.469116 8.866297 2.533184 16 C 5.509674 4.078866 4.236188 12.895685 2.562384 17 C 5.449966 3.631922 4.538946 12.153005 2.550188 18 C 1.380146 6.083397 7.830952 6.863176 4.398811 19 C 6.836024 4.971733 4.698928 14.188372 3.855027 20 C 6.787093 4.600605 4.975243 13.505612 3.841294 21 C 6.083258 2.198704 1.321112 12.468734 3.526660 22 C 2.314811 6.483287 7.928799 7.765421 4.756488 23 C 7.360225 5.165094 5.029891 14.439214 4.321658 24 C 2.458583 6.850398 8.760827 5.388364 5.516178 25 C 6.519619 1.322211 1.355001 12.063557 4.072530 26 C 3.738115 8.050688 9.872882 4.831490 6.807107 27 C 2.836744 6.661342 8.755064 4.834419 5.569641 28 C 4.875239 8.935582 10.846652 3.508631 7.909199 29 C 4.221014 7.702854 9.836857 3.510696 6.868951 30 C 5.067929 8.779892 10.830028 2.596129 7.935762 31 C 6.472270 9.935646 12.011076 1.157693 9.264837 32 H 3.327988 4.937066 5.916050 10.937985 2.141586 33 H 3.008469 2.718530 4.206165 9.440980 2.157512 34 H 3.970271 3.301660 3.915422 11.023426 2.200257 35 H 2.739544 5.327523 7.091268 9.251140 2.806106 36 H 4.027292 5.484968 6.791271 11.008442 2.765079 37 H 3.217711 6.406602 7.851167 10.085498 3.493783 38 H 3.787310 2.055983 4.156643 9.706704 1.936222 39 H 5.211055 3.592990 4.925111 11.439170 2.720076 40 H 7.578507 5.772221 5.175245 15.037593 4.716122 41 H 7.525455 5.219551 5.625349 13.909769 4.717131 42 H 6.380243 3.225978 2.153127 13.024819 3.915771 43 H 3.357114 7.312648 8.653684 7.729455 5.767034 44 H 7.255859 2.101734 2.149595 12.312916 4.911032 45 H 4.091218 8.449861 10.113457 5.636345 7.096454 46 H 2.460378 5.891582 8.049022 5.655991 4.780272 47 H 5.841298 9.895532 11.743987 3.485311 8.892989 48 H 4.856590 7.845426 10.043459 3.488451 7.200718 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488150 0.000000 16 C 3.170795 3.063852 1.393164 3.861011 4.489590 17 C 3.542056 3.664405 1.395382 3.579565 4.885486 18 C 3.669598 4.402619 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874260 5.824133 20 C 4.716667 4.819875 2.436325 4.643604 6.140347 21 C 4.798551 2.529156 3.431999 6.005994 5.385181 22 C 3.914223 4.490125 6.155127 4.777220 2.434981 23 C 5.055256 5.077692 2.789881 5.174561 6.508718 24 C 4.936171 5.543187 7.011896 5.306605 3.583483 25 C 5.598203 3.471860 4.012541 6.514081 6.175618 26 C 6.157448 6.692763 8.310467 6.564301 4.720313 27 C 5.215007 5.784282 7.011188 5.353080 4.121111 28 C 7.350310 7.827083 9.413149 7.635940 5.970092 29 C 6.577822 7.063543 8.284014 6.618880 5.506846 30 C 7.530646 7.988484 9.401568 7.659511 6.298417 31 C 8.914325 9.324807 10.709415 8.971044 7.718789 32 H 1.095429 2.815030 2.635604 2.162006 2.117997 33 H 2.858088 1.092910 3.454347 4.178867 2.634326 34 H 2.720606 1.090055 2.898662 4.204883 3.016956 35 H 2.157481 4.159945 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699059 1.092432 3.442347 37 H 2.162927 4.697371 4.014274 1.092066 2.724395 38 H 3.225214 2.442727 2.695304 3.756876 3.746364 39 H 3.722611 3.918787 2.131554 3.558782 4.902928 40 H 5.163316 5.044051 3.425830 5.671125 6.474744 41 H 5.596468 5.740629 3.423493 5.335344 6.995431 42 H 4.941298 2.862469 3.749839 6.234143 5.516857 43 H 4.949647 5.348151 7.151092 5.826764 3.494799 44 H 6.458198 4.454804 4.800438 7.240780 7.035365 45 H 6.334811 6.870508 8.579545 6.860188 4.840750 46 H 4.564573 5.169092 6.155710 4.606713 3.715727 47 H 8.289899 8.739055 10.402957 8.606344 6.867285 48 H 7.048076 7.497389 8.533730 6.958141 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395255 4.195124 6.845482 4.125602 4.815640 22 C 6.639813 7.243179 1.368150 7.994425 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743324 1.475005 9.248444 9.114735 25 C 4.528078 4.168431 7.366844 5.127900 4.802070 26 C 9.115721 9.104489 2.508685 10.478139 10.471452 27 C 8.083067 7.509219 2.482378 9.381934 8.883220 28 C 10.309383 10.096724 3.779163 11.663765 11.475753 29 C 9.405336 8.679553 3.761818 10.686173 10.041438 30 C 10.439408 9.907366 4.267071 11.758587 11.281674 31 C 11.792803 11.132538 5.705489 13.096801 12.495904 32 H 2.764083 3.831338 4.316127 3.979550 4.794494 33 H 4.122070 4.472018 3.633008 5.449174 5.724042 34 H 2.942729 4.213628 4.649267 4.232334 5.214207 35 H 4.573038 3.784624 4.058823 5.593233 4.949805 36 H 3.411236 2.946142 5.332217 4.186745 3.798867 37 H 4.591618 4.581284 4.295042 5.548307 5.534790 38 H 3.968103 2.869801 4.905273 5.021225 4.183405 39 H 3.353201 1.083702 6.545968 3.872586 2.150122 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325586 4.698781 7.067332 3.990305 5.210483 43 H 7.553870 8.277745 2.212281 8.899491 9.537676 44 H 5.402888 4.689232 8.110829 5.874920 5.206815 45 H 9.241451 9.497657 2.735816 10.606293 10.838652 46 H 7.310376 6.540964 2.668080 8.565013 7.904670 47 H 11.247527 11.131489 4.656820 12.610489 12.508959 48 H 9.743465 8.762290 4.632232 10.969220 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816188 0.000000 23 C 4.762092 8.816989 0.000000 24 C 7.901848 2.538137 9.764024 0.000000 25 C 2.088854 7.688347 5.225832 8.135773 0.000000 26 C 8.987713 3.027555 11.067965 1.400711 9.302653 27 C 8.057159 3.765473 9.706726 1.400391 7.941233 28 C 10.057460 4.409039 12.169336 2.421373 10.168858 29 C 9.232927 4.947552 10.940970 2.420739 8.935910 30 C 10.168122 5.206438 12.112116 2.792237 10.002115 31 C 11.427086 6.620808 13.389050 4.230672 11.116484 32 H 4.774399 4.233342 4.826706 5.696608 5.926571 33 H 3.249129 3.803904 6.104296 4.655688 3.886930 34 H 2.645453 4.416714 5.193214 5.935342 4.133627 35 H 6.318059 4.859669 5.718607 4.846715 6.505306 36 H 5.991687 5.799781 4.319033 6.367232 6.458165 37 H 6.878980 4.684597 5.937451 5.333846 7.534816 38 H 3.772104 5.614037 5.071903 5.602334 3.255199 39 H 4.692571 7.214056 3.374032 7.352010 4.258928 40 H 4.573308 8.508905 2.162246 9.975550 5.821607 41 H 5.656063 9.385071 2.140268 9.782905 5.322692 42 H 1.081180 6.835831 4.883525 8.238891 3.149780 43 H 7.533711 1.079755 9.785988 2.942345 8.472295 44 H 3.132769 8.540846 5.760229 8.750973 1.080327 45 H 9.139758 2.733145 11.313749 2.160953 9.677151 46 H 7.408195 4.024962 8.793169 2.145000 7.176399 47 H 10.934984 5.075460 13.165326 3.406411 11.108211 48 H 9.558056 5.889537 11.092583 3.405886 9.034222 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438436 32 H 6.808067 6.145223 8.076326 7.524023 8.389056 33 H 5.762508 4.920367 6.855415 6.162363 7.026956 34 H 6.969763 6.394975 8.198105 7.714292 8.525835 35 H 6.166404 4.641423 7.104252 5.823595 6.957319 36 H 7.644604 6.332866 8.698380 7.566194 8.664114 37 H 6.465068 5.533163 7.557105 6.773220 7.691362 38 H 6.942780 5.234855 7.799476 6.320786 7.528879 39 H 8.742889 6.938953 9.627178 8.017308 9.304921 40 H 11.146995 10.216015 12.381081 11.547082 12.564304 41 H 11.163828 9.421951 12.094905 10.501545 11.793963 42 H 9.255011 8.556901 10.405219 9.788062 10.647087 43 H 2.921804 4.302906 4.252736 5.302076 5.281042 44 H 9.924014 8.412244 10.688810 9.296966 10.401675 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350929 3.339253 0.000000 34 H 9.903361 2.571711 1.783319 0.000000 35 H 8.205786 3.061775 4.243981 4.689974 0.000000 36 H 9.947372 2.508141 4.738792 4.530844 1.778305 37 H 9.003887 2.491091 4.902687 4.834320 1.775048 38 H 8.707027 4.038077 2.552163 3.501180 3.437443 39 H 10.461386 4.281571 4.512044 4.671558 3.441019 40 H 13.929009 4.518517 6.127574 4.698457 6.482429 41 H 12.944386 5.766875 6.579904 6.222658 5.499215 42 H 11.953228 4.682251 3.641800 2.538199 6.704501 43 H 6.623924 5.170864 4.620523 5.178675 5.922191 44 H 11.427108 6.866353 4.775775 5.185239 7.120086 45 H 4.588472 6.831222 5.977778 6.980250 6.623130 46 H 4.604582 5.578333 4.409300 5.890532 3.798635 47 H 2.671783 8.954794 7.755369 9.041966 8.119752 48 H 2.672732 8.058512 6.643837 8.252324 6.052218 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793308 0.000000 39 H 3.060519 4.610971 2.410152 0.000000 40 H 5.014057 6.223894 5.995103 4.955109 0.000000 41 H 4.447172 6.218916 4.745810 2.505543 4.295545 42 H 6.216386 6.996428 4.582051 5.353131 4.200725 43 H 6.845472 5.663096 6.591564 8.268999 9.347217 44 H 7.142480 8.295389 3.773773 4.623083 6.596874 45 H 7.947837 6.665253 7.468910 9.248056 11.187231 46 H 5.510971 4.939051 4.308223 5.914399 9.450777 47 H 9.680870 8.464082 8.836035 10.687836 13.290762 48 H 7.818645 7.195903 6.408915 7.994750 11.886834 41 42 43 44 45 41 H 0.000000 42 H 6.136516 0.000000 43 H 10.426700 7.484628 0.000000 44 H 5.529354 4.165666 9.327983 0.000000 45 H 11.602001 9.284639 2.275512 10.377820 0.000000 46 H 8.398299 7.975368 4.768183 7.616579 4.293026 47 H 13.148804 11.236039 4.712172 11.638250 2.464152 48 H 10.446137 10.204507 6.321596 9.279974 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619753 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233226618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3077 1973. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002989 -0.000001685 2 9 0.000000081 -0.000002331 -0.000000977 3 9 0.000000118 0.000001197 -0.000001051 4 8 0.000000024 0.000001406 0.000000524 5 7 -0.000000113 -0.000001038 0.000002437 6 7 -0.000000009 -0.000000175 -0.000001078 7 7 -0.000000216 0.000000268 0.000003319 8 7 -0.000000203 -0.000001125 0.000004390 9 7 -0.000000064 0.000002619 0.000001135 10 6 -0.000000016 0.000000096 -0.000000222 11 6 0.000000158 -0.000000457 -0.000001689 12 6 -0.000000065 -0.000001356 0.000001093 13 6 0.000000085 0.000000324 -0.000000235 14 6 0.000000199 0.000001019 -0.000002792 15 6 0.000000082 -0.000001055 -0.000001547 16 6 0.000000004 -0.000000867 -0.000000837 17 6 0.000000013 0.000001831 -0.000000184 18 6 0.000000116 -0.000001041 -0.000000983 19 6 0.000000122 -0.000000598 -0.000000990 20 6 0.000000050 0.000002142 -0.000000429 21 6 -0.000000399 -0.000001886 0.000002924 22 6 0.000000029 -0.000002659 -0.000001281 23 6 -0.000000033 0.000000895 -0.000000891 24 6 0.000000050 -0.000000306 -0.000000505 25 6 -0.000000234 -0.000000086 0.000004215 26 6 -0.000000053 -0.000001081 -0.000000603 27 6 0.000000004 0.000001233 0.000000059 28 6 0.000000053 -0.000000307 -0.000000102 29 6 -0.000000156 0.000002002 0.000000316 30 6 -0.000000121 0.000001187 0.000000390 31 6 0.000000204 0.000002098 0.000000693 32 1 0.000000104 -0.000001348 -0.000002202 33 1 -0.000000103 -0.000001369 0.000001436 34 1 -0.000000055 -0.000002457 0.000000584 35 1 0.000000137 0.000001914 -0.000002301 36 1 0.000000180 0.000001440 -0.000003020 37 1 0.000000243 0.000000645 -0.000003936 38 1 -0.000000111 0.000001467 0.000001541 39 1 -0.000000015 0.000002785 0.000000100 40 1 0.000000062 -0.000001566 -0.000001369 41 1 0.000000041 0.000003317 -0.000000301 42 1 -0.000000129 -0.000003039 0.000002449 43 1 0.000000073 -0.000003606 -0.000001188 44 1 -0.000000315 0.000000995 0.000005218 45 1 0.000000041 -0.000002259 -0.000001051 46 1 0.000000002 0.000001826 0.000000070 47 1 0.000000025 -0.000000904 -0.000000278 48 1 -0.000000006 0.000003199 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005218 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 0.000000257 RMS 0.000000056 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 27 DE= -1.05D-11 DEPred=-1.77D-12 R= 5.90D+00 Trust test= 5.90D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00194 0.00281 0.00397 0.00572 0.00695 Eigenvalues --- 0.00898 0.00930 0.01226 0.01458 0.01503 Eigenvalues --- 0.01618 0.01826 0.01888 0.02088 0.02103 Eigenvalues --- 0.02148 0.02157 0.02178 0.02185 0.02188 Eigenvalues --- 0.02204 0.02206 0.02212 0.02234 0.02237 Eigenvalues --- 0.02260 0.02273 0.02281 0.02315 0.02483 Eigenvalues --- 0.02508 0.02568 0.02745 0.02900 0.03990 Eigenvalues --- 0.04403 0.04876 0.05182 0.05388 0.05550 Eigenvalues --- 0.05673 0.05743 0.05873 0.06650 0.06796 Eigenvalues --- 0.07686 0.08239 0.08357 0.09253 0.12617 Eigenvalues --- 0.14615 0.15403 0.15911 0.15996 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16055 0.16071 0.16118 0.16551 0.17533 Eigenvalues --- 0.17763 0.19758 0.20461 0.22000 0.22260 Eigenvalues --- 0.22643 0.23026 0.23489 0.24044 0.24116 Eigenvalues --- 0.24339 0.24414 0.24817 0.25002 0.25071 Eigenvalues --- 0.25386 0.25598 0.25962 0.27074 0.27935 Eigenvalues --- 0.28541 0.29150 0.29365 0.29987 0.31574 Eigenvalues --- 0.31720 0.33081 0.33829 0.34130 0.34496 Eigenvalues --- 0.34548 0.34573 0.34702 0.35001 0.35227 Eigenvalues --- 0.35355 0.35477 0.35505 0.35600 0.35617 Eigenvalues --- 0.35664 0.35821 0.35987 0.36192 0.36263 Eigenvalues --- 0.37064 0.39890 0.40105 0.42065 0.42481 Eigenvalues --- 0.43131 0.44048 0.44710 0.45786 0.46426 Eigenvalues --- 0.46633 0.46689 0.47366 0.47497 0.47846 Eigenvalues --- 0.48266 0.48560 0.49838 0.51101 0.52882 Eigenvalues --- 0.53114 0.53778 0.56501 0.58115 0.62073 Eigenvalues --- 0.62631 0.66876 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.28360862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93636676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.164344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570304 2.611274 2 9 0 -3.549741 -0.898601 1.750516 3 9 0 -6.946881 -0.979048 -1.466041 4 8 0 -0.786287 0.289473 -1.237575 5 7 0 -2.181884 2.002426 0.774023 6 7 0 1.563625 -1.046310 0.241183 7 7 0 -1.975598 2.737069 -0.338068 8 7 0 -3.800780 3.472945 0.762429 9 7 0 8.679454 0.813947 -1.719931 10 6 0 -1.504199 -0.187923 -0.127181 11 6 0 -0.870561 -1.549403 0.280156 12 6 0 -1.370792 0.828624 1.032142 13 6 0 -2.977452 -0.400221 -0.488848 14 6 0 -0.778643 -2.495190 -0.919881 15 6 0 0.492554 -1.364305 0.895621 16 6 0 -3.933675 -0.750489 0.461866 17 6 0 -3.426306 -0.253493 -1.801895 18 6 0 2.660453 -0.940689 1.072215 19 6 0 -5.271357 -0.950457 0.169962 20 6 0 -4.760420 -0.446075 -2.148547 21 6 0 -3.280090 2.444279 1.407462 22 6 0 2.403994 -1.186007 2.393534 23 6 0 -5.659035 -0.791083 -1.152004 24 6 0 3.964013 -0.574781 0.486996 25 6 0 -2.969833 3.607839 -0.299342 26 6 0 5.149483 -0.668277 1.227207 27 6 0 4.019596 -0.123408 -0.837492 28 6 0 6.364289 -0.310030 0.664850 29 6 0 5.230587 0.235781 -1.410044 30 6 0 6.406777 0.144771 -0.658315 31 6 0 7.665770 0.515528 -1.247019 32 1 0 -1.528072 -1.981988 1.042071 33 1 0 -0.323297 1.131713 1.105251 34 1 0 -1.695443 0.405599 1.982863 35 1 0 -0.109858 -2.072051 -1.669944 36 1 0 -1.764806 -2.646825 -1.364737 37 1 0 -0.385493 -3.463418 -0.602742 38 1 0 -1.011315 1.229668 -1.350477 39 1 0 -2.700296 0.009827 -2.562146 40 1 0 -5.980349 -1.217477 0.943290 41 1 0 -5.107042 -0.333145 -3.168522 42 1 0 -3.647001 1.993319 2.319033 43 1 0 3.081734 -1.154225 3.233491 44 1 0 -3.091949 4.364680 -1.060515 45 1 0 5.129113 -1.036170 2.247502 46 1 0 3.099785 -0.057552 -1.406839 47 1 0 7.281040 -0.385329 1.238713 48 1 0 5.272538 0.587603 -2.434765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540706 4.239916 6.293987 0.000000 5 N 4.970715 3.352690 6.050807 2.988047 0.000000 6 N 2.561569 5.333518 8.680314 3.081091 4.858760 7 N 5.886858 4.478638 6.308367 2.866060 1.348703 8 N 7.036973 4.488847 5.889336 4.818888 2.187096 9 N 9.348560 12.826926 15.730913 9.492522 11.207183 10 C 3.803963 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124661 6.347926 2.385807 3.818241 12 C 3.567373 2.871792 6.371920 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828513 14 C 3.955594 4.166425 6.375276 2.802737 5.006690 15 C 1.746355 4.157870 7.814798 2.986795 4.301428 16 C 5.213866 1.352760 3.584477 3.725007 3.277919 17 C 6.213850 3.612620 3.610218 2.753720 3.643227 18 C 2.536359 6.247269 9.937056 4.327636 5.674422 19 C 6.522560 2.337691 2.341945 4.861527 4.316161 20 C 7.364251 4.107702 2.351698 4.143023 4.602762 21 C 5.811145 3.371238 5.781137 4.225928 1.342586 22 C 1.716544 5.995251 10.118202 5.053700 5.815428 23 C 7.468890 3.589610 1.338842 4.991853 4.858379 24 C 3.982970 7.626129 11.091681 5.127029 6.670565 25 C 7.006190 4.984597 6.182041 4.081631 2.085744 26 C 4.703887 8.717993 12.396459 6.498137 7.815815 27 C 4.970798 8.037013 11.017750 4.840149 6.750889 28 C 6.078688 9.990650 13.497242 7.423567 8.854177 29 C 6.288973 9.400538 12.238042 6.019584 7.926910 30 C 6.759037 10.296764 13.425185 7.217801 8.903234 31 C 8.193333 11.694985 14.690518 8.455085 10.162272 32 H 2.792826 2.400577 6.054751 3.302509 4.046588 33 H 3.272735 3.866327 7.412066 2.532303 2.078990 34 H 3.202511 2.278891 6.433490 3.348323 2.061013 35 H 4.394518 4.990925 6.926841 2.494253 5.183400 36 H 4.823686 3.993380 5.444781 3.097663 5.134567 37 H 3.897738 4.704102 7.068889 3.827249 5.915907 38 H 5.159538 4.537543 6.334250 0.973320 2.545759 39 H 6.413492 4.488413 4.495865 2.344381 3.920361 40 H 6.938325 2.580920 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773378 5.436460 42 H 5.663628 2.948877 5.835320 4.871985 2.129250 43 H 2.453453 6.800075 11.076525 6.085744 6.612042 44 H 7.964306 5.984446 6.601544 4.685589 3.126338 45 H 4.431239 8.694160 12.634211 6.992499 8.053253 46 H 4.896680 7.408944 10.089012 3.905206 6.074183 47 H 6.782671 10.855009 14.494894 8.465762 9.770581 48 H 7.114450 9.877145 12.357468 6.183163 8.238110 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611935 10.915040 12.999563 0.000000 10 C 3.206877 2.970231 4.412216 10.356031 0.000000 11 C 2.485937 4.469581 5.834617 10.039351 1.555972 12 C 3.570966 2.425989 3.601392 10.420247 1.547642 13 C 4.644540 3.296822 4.152708 11.784449 1.531779 14 C 2.988903 5.398865 6.897980 10.052167 2.545247 15 C 1.294837 4.943181 6.469116 8.866297 2.533184 16 C 5.509675 4.078850 4.236201 12.895686 2.562384 17 C 5.449966 3.631914 4.538979 12.153007 2.550188 18 C 1.380146 6.083401 7.830943 6.863177 4.398810 19 C 6.836025 4.971716 4.698946 14.188374 3.855027 20 C 6.787093 4.600595 4.975280 13.505613 3.841294 21 C 6.083256 2.198704 1.321113 12.468732 3.526672 22 C 2.314811 6.483286 7.928781 7.765424 4.756485 23 C 7.360226 5.165080 5.029921 14.439215 4.321658 24 C 2.458582 6.850406 8.760820 5.388365 5.516177 25 C 6.519625 1.322211 1.355001 12.063573 4.072534 26 C 3.738119 8.050667 9.872839 4.831491 6.807098 27 C 2.836738 6.661389 8.755101 4.834419 5.569651 28 C 4.875242 8.935568 10.846615 3.508631 7.909193 29 C 4.221009 7.702901 9.836893 3.510697 6.868959 30 C 5.067928 8.779908 10.830028 2.596129 7.935763 31 C 6.472269 9.935664 12.011078 1.157693 9.264838 32 H 3.327988 4.937060 5.916055 10.937984 2.141585 33 H 3.008467 2.718536 4.206161 9.440983 2.157512 34 H 3.970266 3.301660 3.915421 11.023426 2.200256 35 H 2.739543 5.327525 7.091286 9.251134 2.806108 36 H 4.027291 5.484961 6.791290 11.008436 2.765078 37 H 3.217713 6.406600 7.851179 10.085495 3.493784 38 H 3.787317 2.055985 4.156655 9.706715 1.936221 39 H 5.211055 3.592988 4.925146 11.439171 2.720075 40 H 7.578508 5.772203 5.175257 15.037594 4.716122 41 H 7.525456 5.219543 5.625391 13.909770 4.717131 42 H 6.380237 3.225978 2.153127 13.024809 3.915786 43 H 3.357114 7.312647 8.653661 7.729461 5.767030 44 H 7.255867 2.101734 2.149595 12.312939 4.911035 45 H 4.091225 8.449818 10.113385 5.636344 7.096440 46 H 2.460367 5.891664 8.049096 5.655991 4.780292 47 H 5.841302 9.895502 11.743929 3.485312 8.892978 48 H 4.856584 7.845497 10.043523 3.488452 7.200732 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880909 3.858388 2.488150 0.000000 16 C 3.170796 3.063852 1.393164 3.861015 4.489591 17 C 3.542054 3.664407 1.395382 3.579563 4.885485 18 C 3.669598 4.402613 5.874946 4.267587 2.215946 19 C 4.442734 4.372973 2.449243 4.874263 5.824133 20 C 4.716665 4.819878 2.436325 4.643603 6.140346 21 C 4.798557 2.529156 3.432021 6.006007 5.385178 22 C 3.914222 4.490115 6.155124 4.777222 2.434981 23 C 5.055256 5.077694 2.789881 5.174562 6.508718 24 C 4.936171 5.543182 7.011895 5.306605 3.583483 25 C 5.598206 3.471860 4.012545 6.514088 6.175620 26 C 6.157453 6.692738 8.310461 6.564318 4.720316 27 C 5.215001 5.784304 7.011195 5.353058 4.121108 28 C 7.350313 7.827063 9.413144 7.635953 5.970094 29 C 6.577816 7.063564 8.284021 6.618860 5.506843 30 C 7.530645 7.988484 9.401569 7.659509 6.298417 31 C 8.914324 9.324809 10.709417 8.971040 7.718789 32 H 1.095428 2.815027 2.635602 2.162007 2.117997 33 H 2.858087 1.092910 3.454347 4.178866 2.634324 34 H 2.720602 1.090055 2.898663 4.204880 3.016950 35 H 2.157480 4.159945 3.523223 1.090374 2.728724 36 H 2.170180 4.240168 2.699059 1.092432 3.442347 37 H 2.162927 4.697370 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695299 3.756876 3.746369 39 H 3.722608 3.918790 2.131554 3.558777 4.902927 40 H 5.163318 5.044050 3.425830 5.671129 6.474744 41 H 5.596466 5.740632 3.423493 5.335341 6.995430 42 H 4.941307 2.862469 3.749870 6.234160 5.516852 43 H 4.949646 5.348141 7.151088 5.826765 3.494799 44 H 6.458200 4.454805 4.800437 7.240786 7.035368 45 H 6.334820 6.870467 8.579536 6.860221 4.840757 46 H 4.564562 5.169139 6.155724 4.606670 3.715720 47 H 8.289904 8.739024 10.402949 8.606366 6.867288 48 H 7.048068 7.497424 8.533740 6.958109 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625045 6.766193 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395272 4.195155 6.845469 4.125625 4.815675 22 C 6.639809 7.243176 1.368150 7.994421 8.515094 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899682 7.743324 1.475005 9.248443 9.114735 25 C 4.528074 4.168443 7.366844 5.127896 4.802081 26 C 9.115715 9.104485 2.508685 10.478134 10.471450 27 C 8.083074 7.509224 2.482378 9.381939 8.883224 28 C 10.309378 10.096721 3.779164 11.663761 11.475751 29 C 9.405343 8.679558 3.761819 10.686178 10.041441 30 C 10.439409 9.907367 4.267072 11.758588 11.281675 31 C 11.792804 11.132540 5.705490 13.096802 12.495905 32 H 2.764083 3.831335 4.316127 3.979550 4.794491 33 H 4.122070 4.472019 3.633002 5.449174 5.724044 34 H 2.942729 4.213630 4.649257 4.232335 5.214210 35 H 4.573043 3.784626 4.058822 5.593238 4.949807 36 H 3.411241 2.946137 5.332218 4.186749 3.798863 37 H 4.591620 4.581280 4.295047 5.548308 5.534787 38 H 3.968098 2.869795 4.905279 5.021219 4.183398 39 H 3.353201 1.083702 6.545967 3.872585 2.150122 40 H 2.153769 3.871490 8.646195 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325618 4.698821 7.067314 3.990345 5.210529 43 H 7.553865 8.277742 2.212282 8.899487 9.537672 44 H 5.402879 4.689239 8.110832 5.874910 5.206820 45 H 9.241441 9.497652 2.735818 10.606286 10.838649 46 H 7.310389 6.540973 2.668080 8.565022 7.904677 47 H 11.247519 11.131484 4.656820 12.610483 12.508956 48 H 9.743476 8.762297 4.632232 10.969228 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762123 8.816986 0.000000 24 C 7.901837 2.538138 9.764024 0.000000 25 C 2.088854 7.688339 5.225835 8.135777 0.000000 26 C 8.987670 3.027552 11.067962 1.400712 9.302624 27 C 8.057187 3.765477 9.706730 1.400391 7.941280 28 C 10.057423 4.409038 12.169334 2.421374 10.168835 29 C 9.232954 4.947556 10.940973 2.420740 8.935956 30 C 10.168116 5.206441 12.112117 2.792237 10.002126 31 C 11.427083 6.620811 13.389051 4.230672 11.116499 32 H 4.774403 4.233342 4.826704 5.696607 5.926570 33 H 3.249122 3.803895 6.104297 4.655683 3.886931 34 H 2.645451 4.416700 5.193217 5.935335 4.133627 35 H 6.318073 4.859668 5.718611 4.846713 6.505318 36 H 5.991704 5.799783 4.319034 6.367232 6.458171 37 H 6.878990 4.684603 5.937450 5.333849 7.534822 38 H 3.772115 5.614040 5.071896 5.602342 3.255207 39 H 4.692602 7.214053 3.374033 7.352010 4.258947 40 H 4.573326 8.508902 2.162246 9.975550 5.821598 41 H 5.656101 9.385068 2.140268 9.782905 5.322707 42 H 1.081180 6.835803 4.883572 8.238873 3.149780 43 H 7.533686 1.079755 9.785984 2.942348 8.472286 44 H 3.132770 8.540841 5.760225 8.750981 1.080327 45 H 9.139688 2.733139 11.313745 2.160953 9.677094 46 H 7.408257 4.024968 8.793176 2.145000 7.176483 47 H 10.934927 5.075458 13.165322 3.406412 11.108168 48 H 9.558107 5.889542 11.092589 3.405886 9.034298 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808073 6.145217 8.076330 7.524017 8.389055 33 H 5.762478 4.920396 6.855391 6.162388 7.026957 34 H 6.969737 6.394992 8.198083 7.714307 8.525833 35 H 6.166420 4.641398 7.104264 5.823572 6.957314 36 H 7.644620 6.332845 8.698392 7.566174 8.664111 37 H 6.465097 5.533134 7.557129 6.773194 7.691362 38 H 6.942772 5.234886 7.799471 6.320815 7.528890 39 H 8.742885 6.938957 9.627176 8.017312 9.304922 40 H 11.146990 10.216020 12.381077 11.547087 12.564305 41 H 11.163828 9.421954 12.094905 10.501547 11.793964 42 H 9.254961 8.556921 10.405175 9.788080 10.647074 43 H 2.921799 4.302915 4.252735 5.302085 5.281047 44 H 9.923987 8.412297 10.688790 9.297020 10.401693 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350931 3.339253 0.000000 34 H 9.903360 2.571707 1.783319 0.000000 35 H 8.205780 3.061775 4.243980 4.689971 0.000000 36 H 9.947367 2.508142 4.738790 4.530842 1.778305 37 H 9.003885 2.491090 4.902686 4.834316 1.775048 38 H 8.707038 4.038076 2.552169 3.501182 3.437446 39 H 10.461387 4.281567 4.512045 4.671560 3.441019 40 H 13.929010 4.518518 6.127574 4.698458 6.482435 41 H 12.944387 5.766871 6.579906 6.222662 5.499216 42 H 11.953216 4.682260 3.641791 2.538197 6.704518 43 H 6.623929 5.170863 4.620515 5.178662 5.922191 44 H 11.427129 6.866351 4.775778 5.185239 7.120097 45 H 4.588472 6.831233 5.977727 6.980207 6.623160 46 H 4.604583 5.578322 4.409358 5.890569 3.798584 47 H 2.671783 8.954800 7.755332 9.041934 8.119772 48 H 2.672732 8.058503 6.643880 8.252352 6.052181 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793309 0.000000 39 H 3.060511 4.610966 2.410148 0.000000 40 H 5.014063 6.223896 5.995096 4.955109 0.000000 41 H 4.447167 6.218912 4.745804 2.505544 4.295545 42 H 6.216410 6.996441 4.582064 5.353168 4.200761 43 H 6.845474 5.663101 6.591568 8.268996 9.347212 44 H 7.142483 8.295395 3.773780 4.623099 6.596860 45 H 7.947868 6.665305 7.468891 9.248052 11.187224 46 H 5.510930 4.938993 4.308278 5.914408 9.450787 47 H 9.680891 8.464119 8.836022 10.687832 13.290756 48 H 7.818612 7.195859 6.408957 7.994756 11.886843 41 42 43 44 45 41 H 0.000000 42 H 6.136564 0.000000 43 H 10.426696 7.484594 0.000000 44 H 5.529363 4.165667 9.327978 0.000000 45 H 11.602001 9.284562 2.275494 10.377765 0.000000 46 H 8.398303 7.975420 4.768195 7.616670 4.293026 47 H 13.148803 11.235975 4.712166 11.638210 2.464151 48 H 10.446141 10.204548 6.321607 9.280060 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891717 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229260748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1308 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000245 -0.000002708 -0.000001579 2 9 0.000000102 -0.000002313 -0.000001007 3 9 0.000000063 0.000001179 -0.000001071 4 8 -0.000000050 0.000001361 0.000000555 5 7 0.000000445 -0.000000774 0.000002407 6 7 0.000000024 -0.000000219 -0.000001080 7 7 -0.000000396 0.000000241 0.000003596 8 7 -0.000000410 -0.000000856 0.000004434 9 7 -0.000000115 0.000002606 0.000001150 10 6 -0.000000126 0.000000219 -0.000000254 11 6 0.000000258 -0.000000574 -0.000001797 12 6 -0.000000305 -0.000001266 0.000000975 13 6 0.000000041 0.000000216 0.000000056 14 6 0.000000141 0.000001118 -0.000002720 15 6 -0.000000179 -0.000001197 -0.000001617 16 6 0.000000102 -0.000000851 -0.000000994 17 6 0.000000091 0.000001835 -0.000000134 18 6 0.000000359 -0.000000799 -0.000000552 19 6 0.000000162 -0.000000586 -0.000001004 20 6 0.000000061 0.000002152 -0.000000565 21 6 -0.000000671 -0.000002084 0.000002606 22 6 0.000000009 -0.000002879 -0.000001582 23 6 -0.000000058 0.000000893 -0.000000740 24 6 0.000000012 -0.000000391 -0.000000509 25 6 0.000000063 -0.000000379 0.000004106 26 6 -0.000000156 -0.000001065 -0.000000702 27 6 0.000000182 0.000001259 0.000000133 28 6 0.000000127 -0.000000324 -0.000000335 29 6 -0.000000123 0.000002058 0.000000329 30 6 -0.000000262 0.000001141 0.000000464 31 6 0.000000160 0.000002106 0.000000744 32 1 0.000000081 -0.000001447 -0.000002182 33 1 -0.000000101 -0.000001380 0.000001400 34 1 -0.000000020 -0.000002392 0.000000646 35 1 0.000000155 0.000001907 -0.000002355 36 1 0.000000167 0.000001414 -0.000003048 37 1 0.000000264 0.000000646 -0.000003946 38 1 -0.000000035 0.000001408 0.000001573 39 1 -0.000000052 0.000002797 0.000000042 40 1 0.000000058 -0.000001561 -0.000001375 41 1 0.000000056 0.000003318 -0.000000320 42 1 -0.000000125 -0.000003078 0.000002588 43 1 0.000000040 -0.000003651 -0.000001243 44 1 -0.000000360 0.000001010 0.000005278 45 1 0.000000070 -0.000002324 -0.000001012 46 1 0.000000009 0.000001912 0.000000049 47 1 -0.000000007 -0.000000946 -0.000000282 48 1 0.000000005 0.000003249 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001494 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 0.000000086 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 28 DE= 1.32D-11 DEPred=-2.16D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00300 0.00386 0.00567 0.00751 Eigenvalues --- 0.00898 0.00938 0.01269 0.01467 0.01502 Eigenvalues --- 0.01610 0.01823 0.01897 0.02089 0.02102 Eigenvalues --- 0.02148 0.02157 0.02182 0.02185 0.02189 Eigenvalues --- 0.02203 0.02207 0.02212 0.02233 0.02237 Eigenvalues --- 0.02259 0.02273 0.02281 0.02321 0.02480 Eigenvalues --- 0.02505 0.02572 0.02751 0.03011 0.03990 Eigenvalues --- 0.04787 0.04874 0.05177 0.05539 0.05616 Eigenvalues --- 0.05743 0.05869 0.05990 0.06599 0.06809 Eigenvalues --- 0.07680 0.08242 0.08351 0.09246 0.12589 Eigenvalues --- 0.14612 0.15599 0.15879 0.15977 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16030 0.16062 0.16114 0.16493 0.17484 Eigenvalues --- 0.17897 0.19727 0.20445 0.22004 0.22296 Eigenvalues --- 0.22672 0.23019 0.23492 0.24014 0.24125 Eigenvalues --- 0.24323 0.24538 0.24847 0.24996 0.25100 Eigenvalues --- 0.25378 0.25638 0.25925 0.27224 0.27893 Eigenvalues --- 0.28296 0.29354 0.29405 0.30299 0.31579 Eigenvalues --- 0.32350 0.32981 0.33809 0.34124 0.34497 Eigenvalues --- 0.34537 0.34570 0.34681 0.35010 0.35236 Eigenvalues --- 0.35305 0.35477 0.35504 0.35597 0.35615 Eigenvalues --- 0.35664 0.35806 0.36000 0.36194 0.36287 Eigenvalues --- 0.37078 0.39877 0.40649 0.42062 0.42486 Eigenvalues --- 0.43123 0.44248 0.45166 0.45722 0.46453 Eigenvalues --- 0.46661 0.46709 0.47431 0.47503 0.47853 Eigenvalues --- 0.48357 0.48394 0.49861 0.51160 0.52894 Eigenvalues --- 0.53437 0.53944 0.56527 0.58471 0.62180 Eigenvalues --- 0.64201 0.67642 1.29204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.20136949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38472631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00001 0.00001 -3.11837 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.301053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745258 -1.570255 2.611292 2 9 0 -3.549747 -0.898597 1.750519 3 9 0 -6.946870 -0.979065 -1.466057 4 8 0 -0.786282 0.289482 -1.237558 5 7 0 -2.181901 2.002434 0.774025 6 7 0 1.563630 -1.046307 0.241189 7 7 0 -1.975605 2.737079 -0.338062 8 7 0 -3.800829 3.472919 0.762391 9 7 0 8.679464 0.813917 -1.719945 10 6 0 -1.504199 -0.187914 -0.127168 11 6 0 -0.870557 -1.549391 0.280174 12 6 0 -1.370803 0.828638 1.032152 13 6 0 -2.977448 -0.400220 -0.488842 14 6 0 -0.778639 -2.495182 -0.919859 15 6 0 0.492559 -1.364286 0.895635 16 6 0 -3.933675 -0.750490 0.461866 17 6 0 -3.426296 -0.253496 -1.801892 18 6 0 2.660460 -0.940677 1.072218 19 6 0 -5.271355 -0.950464 0.169956 20 6 0 -4.760408 -0.446084 -2.148551 21 6 0 -3.280134 2.444264 1.407436 22 6 0 2.404004 -1.185974 2.393541 23 6 0 -5.659027 -0.791094 -1.152013 24 6 0 3.964021 -0.574783 0.486993 25 6 0 -2.969859 3.607828 -0.299361 26 6 0 5.149501 -0.668351 1.227179 27 6 0 4.019594 -0.123347 -0.837474 28 6 0 6.364308 -0.310111 0.664819 29 6 0 5.230585 0.235836 -1.410029 30 6 0 6.406786 0.144754 -0.658324 31 6 0 7.665780 0.515505 -1.247031 32 1 0 -1.528065 -1.981975 1.042091 33 1 0 -0.323311 1.131733 1.105265 34 1 0 -1.695455 0.405616 1.982874 35 1 0 -0.109859 -2.072043 -1.669928 36 1 0 -1.764803 -2.646825 -1.364711 37 1 0 -0.385481 -3.463406 -0.602719 38 1 0 -1.011312 1.229677 -1.350464 39 1 0 -2.700284 0.009826 -2.562141 40 1 0 -5.980350 -1.217485 0.943280 41 1 0 -5.107024 -0.333158 -3.168529 42 1 0 -3.647054 1.993296 2.318999 43 1 0 3.081746 -1.154177 3.233496 44 1 0 -3.091972 4.364667 -1.060537 45 1 0 5.129136 -1.036300 2.247455 46 1 0 3.099775 -0.057438 -1.406802 47 1 0 7.281067 -0.385467 1.238662 48 1 0 5.272530 0.587707 -2.434733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431606 0.000000 3 F 8.726002 4.679025 0.000000 4 O 4.540692 4.239915 6.293987 0.000000 5 N 4.970706 3.352689 6.050805 2.988047 0.000000 6 N 2.561570 5.333528 8.680312 3.081090 4.858779 7 N 5.886843 4.478642 6.308373 2.866063 1.348703 8 N 7.036970 4.488829 5.889288 4.818876 2.187096 9 N 9.348557 12.826942 15.730911 9.492527 11.207217 10 C 3.803957 2.866190 5.660496 1.405802 2.463545 11 C 2.836443 3.124661 6.347926 2.385806 3.818243 12 C 3.567364 2.871792 6.371920 2.404983 1.449933 13 C 4.983810 2.364454 4.128718 2.416087 2.828511 14 C 3.955602 4.166419 6.375266 2.802739 5.006690 15 C 1.746356 4.157876 7.814800 2.986787 4.301434 16 C 5.213872 1.352761 3.584477 3.725007 3.277919 17 C 6.213849 3.612619 3.610218 2.753720 3.643225 18 C 2.536359 6.247283 9.937057 4.327631 5.674441 19 C 6.522568 2.337691 2.341945 4.861527 4.316159 20 C 7.364253 4.107702 2.351698 4.143024 4.602759 21 C 5.811145 3.371218 5.781098 4.225917 1.342587 22 C 1.716544 5.995266 10.118208 5.053689 5.815436 23 C 7.468897 3.589610 1.338842 4.991854 4.858377 24 C 3.982969 7.626144 11.091681 5.127027 6.670592 25 C 7.006179 4.984591 6.182021 4.081622 2.085744 26 C 4.703887 8.718017 12.396461 6.498145 7.815874 27 C 4.970795 8.037017 11.017745 4.840138 6.750882 28 C 6.078687 9.990673 13.497243 7.423576 8.854235 29 C 6.288970 9.400544 12.238036 6.019577 7.926910 30 C 6.759034 10.296779 13.425182 7.217803 8.903265 31 C 8.193331 11.695000 14.690515 8.455088 10.162305 32 H 2.792831 2.400578 6.054756 3.302509 4.046589 33 H 3.272720 3.866327 7.412065 2.532301 2.078989 34 H 3.202508 2.278894 6.433492 3.348323 2.061013 35 H 4.394527 4.990918 6.926823 2.494252 5.183399 36 H 4.823693 3.993367 5.444769 3.097672 5.134566 37 H 3.897750 4.704100 7.068884 3.827249 5.915907 38 H 5.159522 4.537543 6.334253 0.973320 2.545759 39 H 6.413488 4.488413 4.495865 2.344383 3.920359 40 H 6.938337 2.580921 2.606896 5.831411 4.982444 41 H 8.317809 5.190555 2.588559 4.773379 5.436457 42 H 5.663633 2.948845 5.835269 4.871971 2.129250 43 H 2.453453 6.800091 11.076533 6.085730 6.612047 44 H 7.964293 5.984441 6.601527 4.685582 3.126338 45 H 4.431238 8.694190 12.634214 6.992509 8.053332 46 H 4.896677 7.408939 10.089003 3.905181 6.074140 47 H 6.782671 10.855037 14.494897 8.465774 9.770656 48 H 7.114447 9.877145 12.357461 6.183151 8.238089 6 7 8 9 10 6 N 0.000000 7 N 5.213035 0.000000 8 N 7.033667 2.254750 0.000000 9 N 7.611936 10.915066 12.999615 0.000000 10 C 3.206883 2.970233 4.412202 10.356041 0.000000 11 C 2.485937 4.469584 5.834606 10.039353 1.555972 12 C 3.570986 2.425989 3.601391 10.420275 1.547643 13 C 4.644542 3.296827 4.152679 11.784454 1.531779 14 C 2.988895 5.398868 6.897958 10.052163 2.545247 15 C 1.294837 4.943182 6.469118 8.866298 2.533184 16 C 5.509680 4.078856 4.236172 12.895695 2.562384 17 C 5.449963 3.631920 4.538942 12.153004 2.550188 18 C 1.380146 6.083411 7.830970 6.863176 4.398814 19 C 6.836028 4.971722 4.698908 14.188380 3.855026 20 C 6.787089 4.600600 4.975235 13.505608 3.841294 21 C 6.083278 2.198704 1.321112 12.468782 3.526658 22 C 2.314811 6.483284 7.928800 7.765419 4.756484 23 C 7.360225 5.165086 5.029876 14.439215 4.321658 24 C 2.458583 6.850424 8.760858 5.388364 5.516184 25 C 6.519639 1.322211 1.355002 12.063612 4.072526 26 C 3.738114 8.050719 9.872920 4.831490 6.807113 27 C 2.836746 6.661371 8.755096 4.834419 5.569649 28 C 4.875239 8.935619 10.846697 3.508630 7.909208 29 C 4.221015 7.702890 9.836897 3.510697 6.868960 30 C 5.067929 8.779931 10.830074 2.596129 7.935772 31 C 6.472271 9.935689 12.011128 1.157693 9.264847 32 H 3.327987 4.937063 5.916043 10.937985 2.141587 33 H 3.008493 2.718530 4.206168 9.441015 2.157512 34 H 3.970288 3.301659 3.915422 11.023454 2.200258 35 H 2.739539 5.327526 7.091265 9.251134 2.806106 36 H 4.027287 5.484968 6.791261 11.008435 2.765080 37 H 3.217698 6.406603 7.851161 10.085480 3.493784 38 H 3.787319 2.055987 4.156646 9.706725 1.936222 39 H 5.211050 3.592993 4.925112 11.439166 2.720076 40 H 7.578514 5.772209 5.175222 15.037603 4.716122 41 H 7.525449 5.219548 5.625344 13.909760 4.717130 42 H 6.380260 3.225978 2.153128 13.024863 3.915769 43 H 3.357113 7.312640 8.653682 7.729452 5.767028 44 H 7.255878 2.101734 2.149595 12.312975 4.911028 45 H 4.091214 8.449890 10.113493 5.636345 7.096459 46 H 2.460382 5.891606 8.049047 5.655992 4.780279 47 H 5.841297 9.895571 11.744036 3.485310 8.892998 48 H 4.856593 7.845463 10.043500 3.488452 7.200729 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899845 3.067476 0.000000 15 C 1.507031 2.880916 3.858388 2.488150 0.000000 16 C 3.170796 3.063852 1.393164 3.861006 4.489594 17 C 3.542054 3.664406 1.395382 3.579557 4.885482 18 C 3.669598 4.402632 5.874949 4.267583 2.215947 19 C 4.442734 4.372973 2.449243 4.874254 5.824137 20 C 4.716665 4.819877 2.436325 4.643595 6.140344 21 C 4.798548 2.529155 3.431993 6.005989 5.385184 22 C 3.914223 4.490123 6.155125 4.777223 2.434982 23 C 5.055256 5.077693 2.789881 5.174553 6.508719 24 C 4.936171 5.543207 7.011899 5.306599 3.583483 25 C 5.598200 3.471859 4.012531 6.514077 6.175620 26 C 6.157447 6.692785 8.310471 6.564291 4.720312 27 C 5.215009 5.784303 7.011191 5.353076 4.121113 28 C 7.350309 7.827108 9.413154 7.635930 5.970091 29 C 6.577823 7.063568 8.284019 6.618874 5.506847 30 C 7.530646 7.988510 9.401573 7.659503 6.298418 31 C 8.914326 9.324836 10.709421 8.971036 7.718790 32 H 1.095429 2.815028 2.635606 2.162006 2.117998 33 H 2.858091 1.092910 3.454346 4.178871 2.634331 34 H 2.720606 1.090055 2.898665 4.204883 3.016960 35 H 2.157481 4.159948 3.523212 1.090374 2.728726 36 H 2.170180 4.240169 2.699054 1.092432 3.442347 37 H 2.162926 4.697372 4.014271 1.092066 2.724394 38 H 3.225215 2.442730 2.695301 3.756878 3.746363 39 H 3.722608 3.918790 2.131554 3.558774 4.902922 40 H 5.163318 5.044050 3.425831 5.671120 6.474749 41 H 5.596465 5.740631 3.423493 5.335333 6.995426 42 H 4.941294 2.862468 3.749836 6.234136 5.516859 43 H 4.949647 5.348146 7.151090 5.826768 3.494800 44 H 6.458195 4.454803 4.800426 7.240775 7.035367 45 H 6.334807 6.870529 8.579548 6.860177 4.840748 46 H 4.564576 5.169110 6.155713 4.606713 3.715729 47 H 8.289897 8.739082 10.402962 8.606333 6.867284 48 H 7.048080 7.497414 8.533735 6.958138 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372559 0.000000 18 C 6.625053 6.766190 0.000000 19 C 1.383686 2.788941 7.982973 0.000000 20 C 2.755073 1.391803 8.104768 2.427126 0.000000 21 C 3.395243 4.195123 6.845499 4.125590 4.815638 22 C 6.639818 7.243174 1.368150 7.994431 8.515094 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899691 7.743320 1.475004 9.248450 9.114731 25 C 4.528062 4.168423 7.366860 5.127881 4.802059 26 C 9.115730 9.104486 2.508684 10.478146 10.471449 27 C 8.083074 7.509216 2.482378 9.381938 8.883215 28 C 10.309393 10.096722 3.779163 11.663772 11.475750 29 C 9.405344 8.679550 3.761818 10.686178 10.041432 30 C 10.439417 9.907363 4.267071 11.758593 11.281670 31 C 11.792813 11.132537 5.705489 13.096807 12.495900 32 H 2.764087 3.831339 4.316128 3.979554 4.794497 33 H 4.122070 4.472017 3.633024 5.449173 5.724042 34 H 2.942733 4.213632 4.649280 4.232337 5.214212 35 H 4.573031 3.784611 4.058821 5.593223 4.949790 36 H 3.411228 2.946135 5.332215 4.186735 3.798857 37 H 4.591616 4.581277 4.295036 5.548303 5.534782 38 H 3.968099 2.869798 4.905276 5.021221 4.183400 39 H 3.353201 1.083702 6.545961 3.872585 2.150121 40 H 2.153769 3.871490 8.646204 1.082592 3.412146 41 H 3.838057 2.167692 8.870560 3.399051 1.083166 42 H 3.325577 4.698782 7.067348 3.990296 5.210484 43 H 7.553875 8.277739 2.212281 8.899498 9.537673 44 H 5.402870 4.689222 8.110845 5.874898 5.206801 45 H 9.241459 9.497653 2.735815 10.606299 10.838649 46 H 7.310381 6.540959 2.668080 8.565015 7.904664 47 H 11.247537 11.131487 4.656819 12.610497 12.508957 48 H 9.743473 8.762287 4.632232 10.969224 10.090117 21 22 23 24 25 21 C 0.000000 22 C 6.816190 0.000000 23 C 4.762085 8.816991 0.000000 24 C 7.901876 2.538136 9.764025 0.000000 25 C 2.088854 7.688346 5.225816 8.135803 0.000000 26 C 8.987747 3.027555 11.067966 1.400711 9.302690 27 C 8.057188 3.765470 9.706725 1.400391 7.941265 28 C 10.057500 4.409039 12.169338 2.421373 10.168902 29 C 9.232963 4.947550 10.940969 2.420739 8.935950 30 C 10.168162 5.206436 12.112116 2.792236 10.002160 31 C 11.427131 6.620807 13.389051 4.230672 11.116535 32 H 4.774392 4.233344 4.826710 5.696608 5.926564 33 H 3.249130 3.803901 6.104296 4.655714 3.886932 34 H 2.645453 4.416715 5.193219 5.935362 4.133627 35 H 6.318057 4.859672 5.718594 4.846710 6.505304 36 H 5.991679 5.799784 4.319022 6.367228 6.458159 37 H 6.878975 4.684602 5.937445 5.333834 7.534812 38 H 3.772107 5.614029 5.071898 5.602344 3.255201 39 H 4.692575 7.214047 3.374032 7.352003 4.258927 40 H 4.573293 8.508915 2.162246 9.975559 5.821585 41 H 5.656064 9.385065 2.140269 9.782897 5.322684 42 H 1.081180 6.835833 4.883522 8.238917 3.149781 43 H 7.533710 1.079755 9.785991 2.942344 8.472290 44 H 3.132770 8.540844 5.760209 8.751003 1.080327 45 H 9.139791 2.733147 11.313751 2.160953 9.677186 46 H 7.408218 4.024959 8.793167 2.145000 7.176424 47 H 10.935027 5.075461 13.165329 3.406412 11.108258 48 H 9.558092 5.889534 11.092582 3.405886 9.034263 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385764 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808065 6.145225 8.076325 7.524024 8.389056 33 H 5.762537 4.920394 6.855446 6.162393 7.026988 34 H 6.969785 6.394995 8.198129 7.714315 8.525860 35 H 6.166397 4.641420 7.104244 5.823590 6.957312 36 H 7.644596 6.332864 8.698371 7.566191 8.664107 37 H 6.465050 5.533154 7.557087 6.773207 7.691346 38 H 6.942792 5.234868 7.799492 6.320802 7.528896 39 H 8.742882 6.938946 9.627172 8.017302 9.304915 40 H 11.147005 10.216022 12.381092 11.547089 12.564313 41 H 11.163821 9.421942 12.094897 10.501535 11.793954 42 H 9.255043 8.556927 10.405257 9.788095 10.647125 43 H 2.921805 4.302902 4.252736 5.302072 5.281039 44 H 9.924051 8.412277 10.688856 9.297008 10.401723 45 H 1.084787 3.403139 2.134885 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873296 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350964 3.339253 0.000000 34 H 9.903388 2.571708 1.783319 0.000000 35 H 8.205779 3.061775 4.243989 4.689976 0.000000 36 H 9.947365 2.508140 4.738795 4.530842 1.778305 37 H 9.003869 2.491091 4.902691 4.834320 1.775048 38 H 8.707046 4.038077 2.552164 3.501182 3.437445 39 H 10.461381 4.281572 4.512044 4.671562 3.441006 40 H 13.929019 4.518523 6.127574 4.698461 6.482421 41 H 12.944377 5.766876 6.579904 6.222663 5.499198 42 H 11.953270 4.682243 3.641801 2.538198 6.704497 43 H 6.623921 5.170867 4.620515 5.178673 5.922195 44 H 11.427163 6.866347 4.775777 5.185239 7.120083 45 H 4.588473 6.831218 5.977804 6.980271 6.623121 46 H 4.604583 5.578336 4.409322 5.890548 3.798635 47 H 2.671782 8.954792 7.755401 9.041992 8.119743 48 H 2.672732 8.058515 6.643867 8.252347 6.052215 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060516 4.610964 2.410150 0.000000 40 H 5.014047 6.223892 5.995098 4.955109 0.000000 41 H 4.447163 6.218907 4.745806 2.505542 4.295544 42 H 6.216375 6.996420 4.582054 5.353136 4.200713 43 H 6.845476 5.663104 6.591553 8.268989 9.347228 44 H 7.142473 8.295385 3.773774 4.623081 6.596850 45 H 7.947825 6.665233 7.468920 9.248049 11.187242 46 H 5.510973 4.939047 4.308233 5.914391 9.450782 47 H 9.680860 8.464062 8.836051 10.687830 13.290774 48 H 7.818644 7.195893 6.408933 7.994744 11.886841 41 42 43 44 45 41 H 0.000000 42 H 6.136519 0.000000 43 H 10.426694 7.484627 0.000000 44 H 5.529342 4.165667 9.327977 0.000000 45 H 11.601994 9.284670 2.275518 10.377855 0.000000 46 H 8.398289 7.975388 4.768178 7.616603 4.293025 47 H 13.148797 11.236079 4.712173 11.638300 2.464153 48 H 10.446128 10.204540 6.321591 9.280018 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488718 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891730 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232757105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 644. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2254 2119. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000045 -0.000003120 -0.000001875 2 9 0.000000059 -0.000002356 -0.000000886 3 9 0.000000004 0.000001171 -0.000001079 4 8 -0.000000044 0.000001389 0.000000399 5 7 -0.000000638 -0.000001010 0.000002469 6 7 -0.000000129 -0.000000077 -0.000000936 7 7 -0.000000019 0.000000065 0.000003103 8 7 -0.000000177 -0.000001277 0.000004294 9 7 -0.000000204 0.000002572 0.000001185 10 6 0.000000081 -0.000000110 -0.000000007 11 6 0.000000080 -0.000000213 -0.000001641 12 6 0.000000039 -0.000001406 0.000001037 13 6 -0.000000038 0.000000381 -0.000000632 14 6 0.000000202 0.000000914 -0.000002841 15 6 0.000000427 -0.000001001 -0.000001466 16 6 0.000000112 -0.000000845 -0.000000664 17 6 0.000000025 0.000001847 -0.000000212 18 6 -0.000000178 -0.000001159 -0.000001250 19 6 -0.000000152 -0.000000636 -0.000001138 20 6 -0.000000009 0.000002132 -0.000000405 21 6 0.000000045 -0.000001945 0.000002973 22 6 0.000000103 -0.000002685 -0.000000989 23 6 0.000000254 0.000000950 -0.000000829 24 6 0.000000138 -0.000000287 -0.000000514 25 6 -0.000000355 0.000000144 0.000004485 26 6 0.000000198 -0.000001001 -0.000000640 27 6 -0.000000077 0.000001244 -0.000000114 28 6 -0.000000214 -0.000000366 -0.000000061 29 6 0.000000071 0.000001962 0.000000481 30 6 0.000000013 0.000001240 0.000000233 31 6 0.000000156 0.000002126 0.000000699 32 1 0.000000127 -0.000001340 -0.000002168 33 1 -0.000000058 -0.000001329 0.000001457 34 1 -0.000000082 -0.000002494 0.000000592 35 1 0.000000152 0.000001936 -0.000002285 36 1 0.000000205 0.000001440 -0.000002985 37 1 0.000000247 0.000000675 -0.000003957 38 1 -0.000000089 0.000001516 0.000001595 39 1 0.000000016 0.000002787 0.000000165 40 1 0.000000110 -0.000001577 -0.000001306 41 1 0.000000052 0.000003320 -0.000000277 42 1 -0.000000196 -0.000002897 0.000002339 43 1 0.000000093 -0.000003575 -0.000001161 44 1 -0.000000346 0.000001022 0.000005205 45 1 0.000000058 -0.000002225 -0.000001024 46 1 0.000000003 0.000001808 0.000000056 47 1 0.000000036 -0.000000902 -0.000000239 48 1 -0.000000056 0.000003191 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005205 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000087 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 29 DE= 1.18D-11 DEPred=-3.30D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00286 0.00401 0.00573 0.00693 Eigenvalues --- 0.00892 0.00929 0.01258 0.01468 0.01505 Eigenvalues --- 0.01610 0.01827 0.01903 0.02089 0.02103 Eigenvalues --- 0.02148 0.02157 0.02179 0.02185 0.02190 Eigenvalues --- 0.02204 0.02207 0.02212 0.02235 0.02237 Eigenvalues --- 0.02262 0.02273 0.02281 0.02321 0.02483 Eigenvalues --- 0.02508 0.02574 0.02765 0.02990 0.03988 Eigenvalues --- 0.04865 0.05028 0.05181 0.05540 0.05604 Eigenvalues --- 0.05740 0.05836 0.05886 0.06680 0.06794 Eigenvalues --- 0.07709 0.08204 0.08348 0.09251 0.12656 Eigenvalues --- 0.14540 0.15557 0.15918 0.15996 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16054 0.16083 0.16118 0.16504 0.17525 Eigenvalues --- 0.17854 0.19779 0.20477 0.21961 0.22252 Eigenvalues --- 0.22643 0.23113 0.23491 0.24044 0.24114 Eigenvalues --- 0.24289 0.24486 0.24892 0.25002 0.25192 Eigenvalues --- 0.25379 0.25640 0.25971 0.27351 0.27895 Eigenvalues --- 0.28615 0.29323 0.29383 0.30357 0.31585 Eigenvalues --- 0.31760 0.33116 0.33826 0.34138 0.34496 Eigenvalues --- 0.34541 0.34573 0.34730 0.35016 0.35188 Eigenvalues --- 0.35397 0.35477 0.35504 0.35590 0.35615 Eigenvalues --- 0.35669 0.35850 0.35987 0.36215 0.36299 Eigenvalues --- 0.37160 0.39887 0.40341 0.42053 0.42489 Eigenvalues --- 0.43141 0.44353 0.45052 0.45840 0.46466 Eigenvalues --- 0.46656 0.46680 0.47378 0.47501 0.47857 Eigenvalues --- 0.48227 0.48678 0.49867 0.51220 0.52876 Eigenvalues --- 0.53455 0.53858 0.56546 0.58598 0.62401 Eigenvalues --- 0.63926 0.67689 1.29396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.48808861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35903 0.64097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 -0.00000 0.00000 2.78735 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 -0.00000 0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 0.00000 -0.00000 0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A40 2.04825 0.00000 -0.00000 0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 -0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 -0.00000 0.00000 2.09562 A45 2.00295 0.00000 -0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 -0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 -0.00000 0.00000 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0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00001 0.00000 -0.00000 0.02355 D103 0.00880 0.00000 -0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 -0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01174 0.00000 0.00000 -0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000028 0.000004 NO Predicted change in Energy=-5.541302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570298 2.611278 2 9 0 -3.549739 -0.898600 1.750520 3 9 0 -6.946882 -0.979050 -1.466034 4 8 0 -0.786287 0.289470 -1.237574 5 7 0 -2.181883 2.002430 0.774017 6 7 0 1.563625 -1.046310 0.241185 7 7 0 -1.975590 2.737072 -0.338073 8 7 0 -3.800788 3.472939 0.762405 9 7 0 8.679454 0.813953 -1.719928 10 6 0 -1.504199 -0.187924 -0.127179 11 6 0 -0.870561 -1.549403 0.280160 12 6 0 -1.370792 0.828628 1.032141 13 6 0 -2.977452 -0.400222 -0.488844 14 6 0 -0.778643 -2.495191 -0.919875 15 6 0 0.492555 -1.364303 0.895625 16 6 0 -3.933675 -0.750490 0.461870 17 6 0 -3.426307 -0.253495 -1.801891 18 6 0 2.660454 -0.940689 1.072216 19 6 0 -5.271357 -0.950457 0.169968 20 6 0 -4.760422 -0.446077 -2.148542 21 6 0 -3.280099 2.444277 1.407444 22 6 0 2.403997 -1.186007 2.393535 23 6 0 -5.659036 -0.791085 -1.151998 24 6 0 3.964014 -0.574783 0.486996 25 6 0 -2.969830 3.607836 -0.299358 26 6 0 5.149487 -0.668306 1.227198 27 6 0 4.019593 -0.123381 -0.837483 28 6 0 6.364293 -0.310057 0.664841 29 6 0 5.230583 0.235811 -1.410034 30 6 0 6.406777 0.144773 -0.658314 31 6 0 7.665770 0.515533 -1.247017 32 1 0 -1.528071 -1.981987 1.042076 33 1 0 -0.323297 1.131716 1.105249 34 1 0 -1.695443 0.405607 1.982864 35 1 0 -0.109860 -2.072052 -1.669941 36 1 0 -1.764807 -2.646828 -1.364730 37 1 0 -0.385491 -3.463417 -0.602736 38 1 0 -1.011311 1.229666 -1.350476 39 1 0 -2.700298 0.009824 -2.562144 40 1 0 -5.980348 -1.217477 0.943296 41 1 0 -5.107044 -0.333148 -3.168517 42 1 0 -3.647016 1.993316 2.319011 43 1 0 3.081738 -1.154223 3.233491 44 1 0 -3.091943 4.364676 -1.060533 45 1 0 5.129120 -1.036223 2.247484 46 1 0 3.099779 -0.057504 -1.406822 47 1 0 7.281047 -0.385377 1.238697 48 1 0 5.272531 0.587655 -2.434747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540706 4.239915 6.293987 0.000000 5 N 4.970717 3.352695 6.050807 2.988046 0.000000 6 N 2.561569 5.333517 8.680314 3.081091 4.858760 7 N 5.886857 4.478646 6.308375 2.866060 1.348703 8 N 7.036978 4.488848 5.889317 4.818880 2.187096 9 N 9.348559 12.826925 15.730915 9.492523 11.207179 10 C 3.803963 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347927 2.385806 3.818242 12 C 3.567375 2.871793 6.371920 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828513 14 C 3.955595 4.166424 6.375276 2.802735 5.006690 15 C 1.746355 4.157868 7.814799 2.986794 4.301429 16 C 5.213866 1.352761 3.584477 3.725006 3.277922 17 C 6.213851 3.612619 3.610218 2.753719 3.643225 18 C 2.536359 6.247269 9.937057 4.327637 5.674424 19 C 6.522560 2.337691 2.341945 4.861527 4.316163 20 C 7.364252 4.107702 2.351698 4.143023 4.602760 21 C 5.811151 3.371236 5.781119 4.225921 1.342586 22 C 1.716544 5.995252 10.118203 5.053701 5.815432 23 C 7.468890 3.589610 1.338842 4.991853 4.858379 24 C 3.982970 7.626129 11.091682 5.127030 6.670566 25 C 7.006191 4.984602 6.182038 4.081625 2.085743 26 C 4.703887 8.717996 12.396460 6.498142 7.815829 27 C 4.970797 8.037009 11.017750 4.840145 6.750874 28 C 6.078688 9.990652 13.497243 7.423572 8.854188 29 C 6.288972 9.400535 12.238043 6.019581 7.926895 30 C 6.759036 10.296763 13.425186 7.217802 8.903232 31 C 8.193332 11.694984 14.690519 8.455085 10.162269 32 H 2.792827 2.400576 6.054751 3.302509 4.046591 33 H 3.272736 3.866327 7.412065 2.532303 2.078990 34 H 3.202514 2.278893 6.433489 3.348323 2.061013 35 H 4.394520 4.990923 6.926839 2.494249 5.183397 36 H 4.823687 3.993378 5.444782 3.097662 5.134568 37 H 3.897739 4.704102 7.068891 3.827247 5.915907 38 H 5.159536 4.537545 6.334255 0.973320 2.545756 39 H 6.413493 4.488413 4.495865 2.344381 3.920357 40 H 6.938324 2.580920 2.606897 5.831411 4.982448 41 H 8.317809 5.190555 2.588559 4.773378 5.436457 42 H 5.663637 2.948868 5.835293 4.871977 2.129250 43 H 2.453453 6.800076 11.076527 6.085745 6.612047 44 H 7.964306 5.984452 6.601545 4.685584 3.126338 45 H 4.431239 8.694165 12.634212 6.992505 8.053277 46 H 4.896679 7.408937 10.089012 3.905195 6.074154 47 H 6.782671 10.855013 14.494896 8.465768 9.770598 48 H 7.114449 9.877139 12.357469 6.183156 8.238085 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611935 10.915029 12.999562 0.000000 10 C 3.206878 2.970233 4.412210 10.356032 0.000000 11 C 2.485937 4.469582 5.834613 10.039352 1.555972 12 C 3.570967 2.425989 3.601392 10.420246 1.547642 13 C 4.644540 3.296828 4.152697 11.784449 1.531779 14 C 2.988902 5.398865 6.897971 10.052170 2.545247 15 C 1.294837 4.943180 6.469116 8.866297 2.533184 16 C 5.509675 4.078858 4.236193 12.895686 2.562384 17 C 5.449967 3.631919 4.538960 12.153008 2.550188 18 C 1.380146 6.083399 7.830948 6.863177 4.398811 19 C 6.836025 4.971725 4.698935 14.188374 3.855027 20 C 6.787094 4.600600 4.975259 13.505615 3.841294 21 C 6.083258 2.198704 1.321113 12.468733 3.526665 22 C 2.314811 6.483286 7.928790 7.765422 4.756486 23 C 7.360226 5.165088 5.029903 14.439216 4.321658 24 C 2.458583 6.850402 8.760825 5.388365 5.516179 25 C 6.519623 1.322211 1.355001 12.063565 4.072531 26 C 3.738117 8.050677 9.872860 4.831491 6.807103 27 C 2.836741 6.661368 8.755085 4.834419 5.569648 28 C 4.875241 8.935574 10.846633 3.508631 7.909196 29 C 4.221012 7.702879 9.836877 3.510697 6.868956 30 C 5.067929 8.779901 10.830029 2.596129 7.935764 31 C 6.472270 9.935655 12.011077 1.157693 9.264838 32 H 3.327988 4.937064 5.916053 10.937985 2.141586 33 H 3.008468 2.718532 4.206164 9.440981 2.157512 34 H 3.970269 3.301659 3.915421 11.023425 2.200257 35 H 2.739543 5.327522 7.091275 9.251138 2.806107 36 H 4.027291 5.484964 6.791279 11.008440 2.765078 37 H 3.217711 6.406600 7.851172 10.085496 3.493784 38 H 3.787314 2.055984 4.156648 9.706711 1.936222 39 H 5.211057 3.592989 4.925126 11.439174 2.720075 40 H 7.578508 5.772213 5.175249 15.037595 4.716122 41 H 7.525457 5.219547 5.625367 13.909773 4.717131 42 H 6.380241 3.225978 2.153127 13.024814 3.915778 43 H 3.357113 7.312647 8.653673 7.729457 5.767032 44 H 7.255863 2.101735 2.149595 12.312928 4.911033 45 H 4.091222 8.449838 10.113420 5.636345 7.096447 46 H 2.460373 5.891626 8.049063 5.655991 4.780284 47 H 5.841300 9.895516 11.743957 3.485312 8.892984 48 H 4.856587 7.845464 10.043494 3.488452 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488150 0.000000 16 C 3.170795 3.063852 1.393164 3.861013 4.489590 17 C 3.542055 3.664406 1.395382 3.579564 4.885485 18 C 3.669599 4.402616 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874263 5.824133 20 C 4.716666 4.819876 2.436325 4.643603 6.140347 21 C 4.798554 2.529156 3.432008 6.006000 5.385180 22 C 3.914223 4.490120 6.155125 4.777222 2.434981 23 C 5.055256 5.077693 2.789881 5.174562 6.508718 24 C 4.936171 5.543185 7.011896 5.306605 3.583483 25 C 5.598203 3.471860 4.012542 6.514083 6.175618 26 C 6.157451 6.692750 8.310464 6.564310 4.720315 27 C 5.215004 5.784294 7.011193 5.353068 4.121110 28 C 7.350312 7.827072 9.413147 7.635947 5.970093 29 C 6.577819 7.063554 8.284019 6.618869 5.506845 30 C 7.530646 7.988484 9.401569 7.659510 6.298418 31 C 8.914325 9.324808 10.709417 8.971042 7.718790 32 H 1.095429 2.815030 2.635603 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178866 2.634325 34 H 2.720605 1.090055 2.898663 4.204883 3.016953 35 H 2.157481 4.159944 3.523221 1.090374 2.728725 36 H 2.170180 4.240169 2.699059 1.092432 3.442347 37 H 2.162927 4.697371 4.014274 1.092066 2.724395 38 H 3.225215 2.442728 2.695303 3.756875 3.746366 39 H 3.722609 3.918789 2.131554 3.558778 4.902928 40 H 5.163317 5.044051 3.425830 5.671128 6.474743 41 H 5.596467 5.740630 3.423493 5.335342 6.995430 42 H 4.941302 2.862469 3.749853 6.234151 5.516854 43 H 4.949646 5.348146 7.151090 5.826765 3.494799 44 H 6.458198 4.454804 4.800437 7.240781 7.035366 45 H 6.334816 6.870486 8.579540 6.860206 4.840754 46 H 4.564568 5.169118 6.155720 4.606690 3.715724 47 H 8.289902 8.739039 10.402953 8.606356 6.867287 48 H 7.048073 7.497408 8.533737 6.958124 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766195 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395262 4.195137 6.845476 4.125611 4.815655 22 C 6.639810 7.243177 1.368150 7.994422 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743325 1.475005 9.248444 9.114736 25 C 4.528075 4.168435 7.366844 5.127897 4.802073 26 C 9.115718 9.104488 2.508685 10.478136 10.471452 27 C 8.083072 7.509224 2.482378 9.381938 8.883224 28 C 10.309380 10.096724 3.779164 11.663763 11.475754 29 C 9.405341 8.679558 3.761819 10.686177 10.041442 30 C 10.439409 9.907368 4.267072 11.758588 11.281677 31 C 11.792804 11.132541 5.705490 13.096802 12.495907 32 H 2.764083 3.831336 4.316127 3.979550 4.794492 33 H 4.122070 4.472018 3.633005 5.449174 5.724043 34 H 2.942730 4.213629 4.649261 4.232335 5.214209 35 H 4.573041 3.784625 4.058823 5.593236 4.949806 36 H 3.411239 2.946139 5.332218 4.186749 3.798865 37 H 4.591620 4.581281 4.295044 5.548309 5.534788 38 H 3.968101 2.869799 4.905276 5.021223 4.183402 39 H 3.353201 1.083702 6.545969 3.872585 2.150122 40 H 2.153769 3.871490 8.646195 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325600 4.698798 7.067323 3.990322 5.210503 43 H 7.553866 8.277743 2.212281 8.899488 9.537674 44 H 5.402883 4.689234 8.110831 5.874914 5.206816 45 H 9.241445 9.497654 2.735817 10.606288 10.838651 46 H 7.310384 6.540971 2.668080 8.565019 7.904676 47 H 11.247522 11.131487 4.656820 12.610486 12.508959 48 H 9.743472 8.762296 4.632232 10.969226 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816178 0.000000 23 C 4.762105 8.816987 0.000000 24 C 7.901843 2.538137 9.764024 0.000000 25 C 2.088854 7.688343 5.225832 8.135776 0.000000 26 C 8.987691 3.027553 11.067964 1.400711 9.302638 27 C 8.057175 3.765475 9.706730 1.400391 7.941259 28 C 10.057441 4.409038 12.169336 2.421374 10.168846 29 C 9.232942 4.947554 10.940973 2.420740 8.935935 30 C 10.168119 5.206439 12.112118 2.792237 10.002121 31 C 11.427085 6.620809 13.389053 4.230672 11.116492 32 H 4.774401 4.233342 4.826705 5.696608 5.926570 33 H 3.249126 3.803899 6.104296 4.655686 3.886931 34 H 2.645452 4.416706 5.193216 5.935338 4.133627 35 H 6.318064 4.859669 5.718610 4.846714 6.505309 36 H 5.991694 5.799782 4.319034 6.367232 6.458166 37 H 6.878985 4.684600 5.937451 5.333847 7.534817 38 H 3.772109 5.614038 5.071900 5.602339 3.255202 39 H 4.692584 7.214055 3.374032 7.352011 4.258935 40 H 4.573315 8.508902 2.162246 9.975550 5.821602 41 H 5.656079 9.385069 2.140269 9.782907 5.322698 42 H 1.081180 6.835817 4.883545 8.238883 3.149780 43 H 7.533699 1.079755 9.785985 2.942346 8.472291 44 H 3.132770 8.540844 5.760226 8.750978 1.080327 45 H 9.139722 2.733142 11.313747 2.160953 9.677122 46 H 7.408229 4.024965 8.793175 2.145000 7.176445 47 H 10.934955 5.075459 13.165325 3.406412 11.108189 48 H 9.558084 5.889539 11.092589 3.405886 9.034263 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808070 6.145220 8.076328 7.524020 8.389056 33 H 5.762492 4.920383 6.855402 6.162376 7.026956 34 H 6.969749 6.394984 8.198092 7.714300 8.525833 35 H 6.166413 4.641410 7.104259 5.823583 6.957317 36 H 7.644613 6.332855 8.698387 7.566184 8.664113 37 H 6.465083 5.533147 7.557117 6.773205 7.691361 38 H 6.942776 5.234873 7.799474 6.320802 7.528886 39 H 8.742889 6.938958 9.627179 8.017313 9.304924 40 H 11.146992 10.216018 12.381079 11.547085 12.564305 41 H 11.163829 9.421955 12.094906 10.501549 11.793966 42 H 9.254985 8.556912 10.405197 9.788073 10.647081 43 H 2.921801 4.302911 4.252735 5.302081 5.281044 44 H 9.924000 8.412273 10.688800 9.296995 10.401685 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350930 3.339255 0.000000 34 H 9.903360 2.571712 1.783319 0.000000 35 H 8.205784 3.061775 4.243980 4.689973 0.000000 36 H 9.947370 2.508141 4.738791 4.530844 1.778305 37 H 9.003885 2.491090 4.902686 4.834320 1.775048 38 H 8.707033 4.038077 2.552165 3.501181 3.437442 39 H 10.461390 4.281568 4.512044 4.671559 3.441018 40 H 13.929011 4.518518 6.127574 4.698458 6.482433 41 H 12.944389 5.766872 6.579904 6.222660 5.499215 42 H 11.953223 4.682257 3.641796 2.538198 6.704508 43 H 6.623926 5.170864 4.620519 5.178667 5.922191 44 H 11.427120 6.866352 4.775776 5.185239 7.120089 45 H 4.588473 6.831228 5.977751 6.980226 6.623147 46 H 4.604583 5.578327 4.409331 5.890552 3.798607 47 H 2.671783 8.954797 7.755349 9.041948 8.119763 48 H 2.672732 8.058508 6.643859 8.252339 6.052198 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793307 0.000000 39 H 3.060514 4.610967 2.410151 0.000000 40 H 5.014062 6.223897 5.995100 4.955109 0.000000 41 H 4.447169 6.218913 4.745808 2.505543 4.295545 42 H 6.216397 6.996434 4.582057 5.353147 4.200740 43 H 6.845473 5.663099 6.591565 8.268998 9.347213 44 H 7.142479 8.295390 3.773776 4.623089 6.596866 45 H 7.947853 6.665280 7.468900 9.248055 11.187226 46 H 5.510950 4.939019 4.308253 5.914406 9.450783 47 H 9.680882 8.464102 8.836028 10.687836 13.290758 48 H 7.818628 7.195878 6.408939 7.994756 11.886840 41 42 43 44 45 41 H 0.000000 42 H 6.136537 0.000000 43 H 10.426698 7.484611 0.000000 44 H 5.529356 4.165666 9.327981 0.000000 45 H 11.602002 9.284599 2.275502 10.377792 0.000000 46 H 8.398304 7.975396 4.768189 7.616628 4.293026 47 H 13.148805 11.236006 4.712168 11.638230 2.464152 48 H 10.446142 10.204530 6.321601 9.280020 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231890239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3078 375. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000177 -0.000002917 -0.000001650 2 9 0.000000104 -0.000002331 -0.000000919 3 9 0.000000216 0.000001204 -0.000001043 4 8 0.000000078 0.000001299 0.000000531 5 7 0.000000093 -0.000001312 0.000002696 6 7 0.000000093 -0.000000209 -0.000001184 7 7 -0.000000004 0.000000500 0.000003011 8 7 0.000000054 -0.000001474 0.000004175 9 7 -0.000000003 0.000002625 0.000001109 10 6 0.000000029 0.000000098 -0.000000282 11 6 0.000000158 -0.000000463 -0.000001719 12 6 -0.000000033 -0.000001530 0.000001004 13 6 0.000000170 0.000000360 -0.000000070 14 6 0.000000184 0.000001042 -0.000002794 15 6 -0.000000135 -0.000001091 -0.000001464 16 6 -0.000000159 -0.000000893 -0.000000821 17 6 -0.000000073 0.000001852 -0.000000352 18 6 0.000000251 -0.000001058 -0.000000793 19 6 0.000000146 -0.000000592 -0.000001050 20 6 0.000000014 0.000002135 -0.000000430 21 6 -0.000000918 -0.000001390 0.000002824 22 6 -0.000000041 -0.000002647 -0.000001363 23 6 -0.000000104 0.000000864 -0.000000806 24 6 -0.000000040 -0.000000311 -0.000000566 25 6 -0.000000591 0.000000057 0.000004556 26 6 -0.000000023 -0.000001117 -0.000000620 27 6 0.000000129 0.000001318 0.000000019 28 6 0.000000150 -0.000000283 -0.000000364 29 6 -0.000000009 0.000002040 0.000000460 30 6 -0.000000036 0.000001225 0.000000322 31 6 -0.000000203 0.000001978 0.000000878 32 1 0.000000113 -0.000001364 -0.000002191 33 1 -0.000000029 -0.000001329 0.000001431 34 1 -0.000000082 -0.000002455 0.000000631 35 1 0.000000148 0.000001915 -0.000002308 36 1 0.000000173 0.000001432 -0.000003016 37 1 0.000000252 0.000000645 -0.000003928 38 1 -0.000000138 0.000001554 0.000001553 39 1 0.000000026 0.000002810 0.000000073 40 1 0.000000088 -0.000001562 -0.000001387 41 1 0.000000052 0.000003316 -0.000000302 42 1 -0.000000078 -0.000003089 0.000002439 43 1 0.000000058 -0.000003596 -0.000001197 44 1 -0.000000255 0.000000906 0.000005250 45 1 0.000000057 -0.000002317 -0.000001025 46 1 -0.000000017 0.000001891 0.000000081 47 1 -0.000000015 -0.000000972 -0.000000295 48 1 -0.000000030 0.000003234 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005250 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000074 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= -7.00D-11 DEPred=-5.54D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00257 0.00358 0.00391 0.00558 0.00695 Eigenvalues --- 0.00885 0.00925 0.01229 0.01470 0.01501 Eigenvalues --- 0.01604 0.01828 0.01896 0.02090 0.02105 Eigenvalues --- 0.02148 0.02158 0.02178 0.02185 0.02189 Eigenvalues --- 0.02204 0.02207 0.02212 0.02234 0.02238 Eigenvalues --- 0.02262 0.02273 0.02281 0.02320 0.02476 Eigenvalues --- 0.02506 0.02583 0.02746 0.02986 0.03985 Eigenvalues --- 0.04874 0.04934 0.05183 0.05529 0.05599 Eigenvalues --- 0.05740 0.05814 0.05880 0.06603 0.06740 Eigenvalues --- 0.07728 0.08206 0.08337 0.09242 0.12657 Eigenvalues --- 0.14553 0.15533 0.15912 0.15985 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16016 Eigenvalues --- 0.16043 0.16062 0.16125 0.16513 0.17570 Eigenvalues --- 0.17853 0.19677 0.20487 0.21990 0.22272 Eigenvalues --- 0.22660 0.22998 0.23481 0.24049 0.24105 Eigenvalues --- 0.24364 0.24491 0.24865 0.25004 0.25096 Eigenvalues --- 0.25369 0.25652 0.25911 0.27308 0.27886 Eigenvalues --- 0.28467 0.29266 0.29393 0.30178 0.31564 Eigenvalues --- 0.32237 0.32906 0.33774 0.34134 0.34488 Eigenvalues --- 0.34539 0.34572 0.34734 0.35017 0.35223 Eigenvalues --- 0.35334 0.35477 0.35503 0.35598 0.35614 Eigenvalues --- 0.35667 0.35815 0.35995 0.36202 0.36316 Eigenvalues --- 0.37147 0.39903 0.40298 0.42041 0.42510 Eigenvalues --- 0.43121 0.44314 0.44956 0.45654 0.46303 Eigenvalues --- 0.46670 0.46744 0.47383 0.47482 0.47823 Eigenvalues --- 0.48312 0.48363 0.49847 0.51208 0.52856 Eigenvalues --- 0.53300 0.53864 0.56523 0.58486 0.62264 Eigenvalues --- 0.64018 0.67723 1.29334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.19504538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56826089D-03 Quartic linear search produced a step of -0.10869. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78735 -0.00000 -0.00000 0.00000 0.00000 2.78735 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 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-0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.133500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570303 2.611278 2 9 0 -3.549735 -0.898604 1.750521 3 9 0 -6.946883 -0.979057 -1.466028 4 8 0 -0.786289 0.289472 -1.237575 5 7 0 -2.181885 2.002432 0.774013 6 7 0 1.563625 -1.046301 0.241187 7 7 0 -1.975588 2.737076 -0.338075 8 7 0 -3.800797 3.472936 0.762391 9 7 0 8.679456 0.813944 -1.719930 10 6 0 -1.504199 -0.187921 -0.127179 11 6 0 -0.870560 -1.549399 0.280162 12 6 0 -1.370793 0.828632 1.032139 13 6 0 -2.977453 -0.400222 -0.488843 14 6 0 -0.778641 -2.495188 -0.919873 15 6 0 0.492556 -1.364298 0.895627 16 6 0 -3.933673 -0.750493 0.461872 17 6 0 -3.426310 -0.253492 -1.801889 18 6 0 2.660455 -0.940686 1.072218 19 6 0 -5.271355 -0.950463 0.169972 20 6 0 -4.760425 -0.446077 -2.148538 21 6 0 -3.280108 2.444275 1.407432 22 6 0 2.404000 -1.186013 2.393535 23 6 0 -5.659036 -0.791088 -1.151993 24 6 0 3.964015 -0.574780 0.486998 25 6 0 -2.969833 3.607836 -0.299366 26 6 0 5.149490 -0.668313 1.227196 27 6 0 4.019593 -0.123370 -0.837478 28 6 0 6.364297 -0.310067 0.664839 29 6 0 5.230584 0.235820 -1.410030 30 6 0 6.406780 0.144771 -0.658313 31 6 0 7.665773 0.515528 -1.247018 32 1 0 -1.528070 -1.981983 1.042077 33 1 0 -0.323299 1.131721 1.105249 34 1 0 -1.695446 0.405611 1.982862 35 1 0 -0.109854 -2.072052 -1.669937 36 1 0 -1.764804 -2.646823 -1.364730 37 1 0 -0.385492 -3.463415 -0.602731 38 1 0 -1.011310 1.229669 -1.350476 39 1 0 -2.700303 0.009831 -2.562142 40 1 0 -5.980344 -1.217486 0.943301 41 1 0 -5.107049 -0.333146 -3.168512 42 1 0 -3.647029 1.993311 2.318997 43 1 0 3.081742 -1.154237 3.233491 44 1 0 -3.091943 4.364676 -1.060542 45 1 0 5.129124 -1.036237 2.247480 46 1 0 3.099779 -0.057486 -1.406815 47 1 0 7.281052 -0.385397 1.238691 48 1 0 5.272531 0.587671 -2.434741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540712 4.239916 6.293987 0.000000 5 N 4.970728 3.352700 6.050807 2.988045 0.000000 6 N 2.561569 5.333513 8.680314 3.081091 4.858758 7 N 5.886866 4.478655 6.308383 2.866060 1.348703 8 N 7.036990 4.488852 5.889307 4.818875 2.187096 9 N 9.348559 12.826924 15.730918 9.492527 11.207185 10 C 3.803968 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347926 2.385807 3.818241 12 C 3.567384 2.871795 6.371919 2.404983 1.449933 13 C 4.983813 2.364455 4.128718 2.416087 2.828512 14 C 3.955591 4.166419 6.375276 2.802736 5.006689 15 C 1.746355 4.157864 7.814798 2.986796 4.301430 16 C 5.213866 1.352761 3.584477 3.725007 3.277924 17 C 6.213855 3.612620 3.610218 2.753720 3.643221 18 C 2.536359 6.247266 9.937057 4.327641 5.674428 19 C 6.522559 2.337691 2.341945 4.861527 4.316165 20 C 7.364255 4.107702 2.351698 4.143024 4.602757 21 C 5.811164 3.371238 5.781108 4.225917 1.342587 22 C 1.716544 5.995251 10.118204 5.053707 5.815443 23 C 7.468891 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626127 11.091684 5.127033 6.670570 25 C 7.006201 4.984609 6.182039 4.081622 2.085743 26 C 4.703887 8.717995 12.396461 6.498147 7.815838 27 C 4.970797 8.037006 11.017752 4.840146 6.750872 28 C 6.078688 9.990651 13.497245 7.423577 8.854197 29 C 6.288972 9.400532 12.238045 6.019582 7.926895 30 C 6.759036 10.296762 13.425188 7.217805 8.903237 31 C 8.193332 11.694983 14.690522 8.455089 10.162274 32 H 2.792826 2.400569 6.054749 3.302509 4.046591 33 H 3.272746 3.866328 7.412065 2.532305 2.078990 34 H 3.202525 2.278892 6.433485 3.348324 2.061013 35 H 4.394515 4.990921 6.926844 2.494252 5.183399 36 H 4.823685 3.993375 5.444782 3.097659 5.134565 37 H 3.897733 4.704093 7.068887 3.827248 5.915906 38 H 5.159541 4.537547 6.334260 0.973320 2.545754 39 H 6.413499 4.488413 4.495865 2.344382 3.920350 40 H 6.938322 2.580920 2.606896 5.831411 4.982451 41 H 8.317812 5.190555 2.588559 4.773379 5.436453 42 H 5.663651 2.948865 5.835274 4.871972 2.129250 43 H 2.453453 6.800077 11.076528 6.085753 6.612062 44 H 7.964316 5.984460 6.601550 4.685581 3.126338 45 H 4.431239 8.694165 12.634213 6.992512 8.053289 46 H 4.896679 7.408933 10.089014 3.905194 6.074146 47 H 6.782672 10.855013 14.494898 8.465774 9.770611 48 H 7.114449 9.877136 12.357472 6.183156 8.238081 6 7 8 9 10 6 N 0.000000 7 N 5.213014 0.000000 8 N 7.033646 2.254750 0.000000 9 N 7.611935 10.915033 12.999572 0.000000 10 C 3.206876 2.970234 4.412206 10.356034 0.000000 11 C 2.485937 4.469583 5.834610 10.039351 1.555972 12 C 3.570965 2.425989 3.601391 10.420251 1.547642 13 C 4.644540 3.296832 4.152689 11.784452 1.531779 14 C 2.988904 5.398867 6.897966 10.052167 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533185 16 C 5.509672 4.078866 4.236191 12.895688 2.562384 17 C 5.449969 3.631920 4.538946 12.153013 2.550189 18 C 1.380146 6.083401 7.830953 6.863177 4.398813 19 C 6.836023 4.971734 4.698931 14.188376 3.855027 20 C 6.787095 4.600604 4.975244 13.505620 3.841294 21 C 6.083256 2.198705 1.321112 12.468744 3.526661 22 C 2.314811 6.483295 7.928804 7.765422 4.756491 23 C 7.360226 5.165095 5.029893 14.439219 4.321658 24 C 2.458583 6.850404 8.760830 5.388364 5.516180 25 C 6.519619 1.322211 1.355001 12.063572 4.072530 26 C 3.738117 8.050683 9.872873 4.831491 6.807106 27 C 2.836741 6.661363 8.755084 4.834419 5.569648 28 C 4.875240 8.935580 10.846647 3.508631 7.909200 29 C 4.221011 7.702875 9.836878 3.510696 6.868957 30 C 5.067928 8.779902 10.830036 2.596129 7.935765 31 C 6.472269 9.935658 12.011086 1.157693 9.264840 32 H 3.327988 4.937065 5.916050 10.937984 2.141586 33 H 3.008465 2.718531 4.206165 9.440986 2.157512 34 H 3.970268 3.301660 3.915422 11.023430 2.200257 35 H 2.739542 5.327526 7.091273 9.251133 2.806109 36 H 4.027292 5.484963 6.791270 11.008435 2.765077 37 H 3.217716 6.406602 7.851167 10.085496 3.493783 38 H 3.787311 2.055983 4.156643 9.706713 1.936222 39 H 5.211060 3.592987 4.925109 11.439180 2.720076 40 H 7.578505 5.772223 5.175249 15.037595 4.716122 41 H 7.525459 5.219549 5.625349 13.909779 4.717131 42 H 6.380239 3.225978 2.153127 13.024826 3.915772 43 H 3.357113 7.312659 8.653693 7.729458 5.767038 44 H 7.255858 2.101734 2.149595 12.312933 4.911031 45 H 4.091221 8.449847 10.113437 5.636345 7.096451 46 H 2.460373 5.891615 8.049054 5.655991 4.780282 47 H 5.841299 9.895525 11.743975 3.485312 8.892988 48 H 4.856587 7.845456 10.043489 3.488452 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880911 3.858388 2.488150 0.000000 16 C 3.170793 3.063852 1.393164 3.861011 4.489588 17 C 3.542057 3.664404 1.395382 3.579568 4.885488 18 C 3.669599 4.402620 5.874948 4.267585 2.215947 19 C 4.442731 4.372973 2.449243 4.874261 5.824131 20 C 4.716667 4.819875 2.436325 4.643606 6.140348 21 C 4.798551 2.529156 3.431999 6.005995 5.385180 22 C 3.914223 4.490129 6.155128 4.777218 2.434981 23 C 5.055255 5.077692 2.789881 5.174562 6.508717 24 C 4.936171 5.543188 7.011898 5.306603 3.583483 25 C 5.598202 3.471859 4.012541 6.514081 6.175618 26 C 6.157450 6.692757 8.310467 6.564306 4.720315 27 C 5.215005 5.784293 7.011194 5.353070 4.121110 28 C 7.350311 7.827079 9.413150 7.635943 5.970093 29 C 6.577819 7.063554 8.284020 6.618870 5.506845 30 C 7.530645 7.988488 9.401572 7.659508 6.298417 31 C 8.914324 9.324812 10.709420 8.971040 7.718789 32 H 1.095428 2.815030 2.635602 2.162006 2.117997 33 H 2.858088 1.092910 3.454347 4.178867 2.634326 34 H 2.720605 1.090055 2.898661 4.204883 3.016954 35 H 2.157481 4.159946 3.523225 1.090374 2.728723 36 H 2.170180 4.240167 2.699058 1.092432 3.442347 37 H 2.162927 4.697371 4.014273 1.092066 2.724397 38 H 3.225215 2.442727 2.695305 3.756876 3.746366 39 H 3.722613 3.918787 2.131554 3.558785 4.902932 40 H 5.163314 5.044051 3.425830 5.671125 6.474740 41 H 5.596469 5.740628 3.423493 5.335346 6.995432 42 H 4.941298 2.862469 3.749840 6.234144 5.516855 43 H 4.949646 5.348158 7.151094 5.826761 3.494799 44 H 6.458197 4.454804 4.800437 7.240780 7.035365 45 H 6.334815 6.870496 8.579543 6.860200 4.840753 46 H 4.564569 5.169112 6.155719 4.606696 3.715724 47 H 8.289901 8.739048 10.402957 8.606350 6.867286 48 H 7.048073 7.497405 8.533738 6.958127 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625045 6.766198 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104775 2.427126 0.000000 21 C 3.395257 4.195124 6.845482 4.125605 4.815640 22 C 6.639811 7.243182 1.368150 7.994422 8.515099 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899683 7.743329 1.475005 9.248444 9.114739 25 C 4.528079 4.168429 7.366847 5.127901 4.802069 26 C 9.115719 9.104492 2.508685 10.478137 10.471456 27 C 8.083071 7.509227 2.482378 9.381938 8.883228 28 C 10.309381 10.096729 3.779164 11.663764 11.475758 29 C 9.405341 8.679562 3.761818 10.686178 10.041446 30 C 10.439409 9.907373 4.267072 11.758589 11.281681 31 C 11.792805 11.132546 5.705490 13.096803 12.495912 32 H 2.764079 3.831336 4.316127 3.979546 4.794492 33 H 4.122070 4.472018 3.633009 5.449174 5.724043 34 H 2.942727 4.213626 4.649266 4.232332 5.214205 35 H 4.573042 3.784633 4.058819 5.593238 4.949814 36 H 3.411237 2.946141 5.332217 4.186747 3.798866 37 H 4.591614 4.581284 4.295045 5.548302 5.534789 38 H 3.968104 2.869802 4.905278 5.021227 4.183406 39 H 3.353201 1.083702 6.545974 3.872586 2.150122 40 H 2.153769 3.871490 8.646193 1.082591 3.412146 41 H 3.838057 2.167692 8.870571 3.399051 1.083166 42 H 3.325588 4.698781 7.067331 3.990307 5.210483 43 H 7.553868 8.277749 2.212281 8.899489 9.537678 44 H 5.402889 4.689229 8.110833 5.874921 5.206814 45 H 9.241446 9.497659 2.735817 10.606288 10.838655 46 H 7.310383 6.540974 2.668080 8.565019 7.904679 47 H 11.247524 11.131493 4.656820 12.610487 12.508963 48 H 9.743472 8.762300 4.632232 10.969226 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816192 0.000000 23 C 4.762093 8.816989 0.000000 24 C 7.901849 2.538137 9.764026 0.000000 25 C 2.088853 7.688353 5.225832 8.135779 0.000000 26 C 8.987704 3.027553 11.067966 1.400711 9.302647 27 C 8.057175 3.765475 9.706731 1.400391 7.941255 28 C 10.057455 4.409039 12.169338 2.421374 10.168856 29 C 9.232944 4.947554 10.940976 2.420739 8.935933 30 C 10.168128 5.206439 12.112121 2.792237 10.002126 31 C 11.427094 6.620810 13.389056 4.230672 11.116497 32 H 4.774398 4.233341 4.826703 5.696607 5.926569 33 H 3.249128 3.803910 6.104296 4.655690 3.886931 34 H 2.645453 4.416716 5.193212 5.935342 4.133627 35 H 6.318063 4.859664 5.718614 4.846710 6.505310 36 H 5.991687 5.799780 4.319034 6.367231 6.458162 37 H 6.878980 4.684596 5.937448 5.333848 7.534815 38 H 3.772104 5.614043 5.071905 5.602340 3.255199 39 H 4.692570 7.214061 3.374033 7.352017 4.258924 40 H 4.573312 8.508901 2.162246 9.975549 5.821609 41 H 5.656063 9.385074 2.140268 9.782911 5.322690 42 H 1.081180 6.835833 4.883527 8.238891 3.149780 43 H 7.533719 1.079755 9.785988 2.942346 8.472306 44 H 3.132769 8.540853 5.760229 8.750980 1.080326 45 H 9.139739 2.733142 11.313749 2.160953 9.677135 46 H 7.408222 4.024965 8.793176 2.145000 7.176434 47 H 10.934972 5.075459 13.165327 3.406412 11.108202 48 H 9.558081 5.889539 11.092591 3.405886 9.034256 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808069 6.145221 8.076327 7.524020 8.389055 33 H 5.762501 4.920381 6.855410 6.162376 7.026961 34 H 6.969756 6.394984 8.198100 7.714301 8.525838 35 H 6.166406 4.641410 7.104252 5.823582 6.957313 36 H 7.644609 6.332855 8.698382 7.566183 8.664109 37 H 6.465080 5.533153 7.557115 6.773210 7.691362 38 H 6.942780 5.234871 7.799478 6.320801 7.528887 39 H 8.742895 6.938963 9.627185 8.017318 9.304930 40 H 11.146991 10.216017 12.381079 11.547085 12.564304 41 H 11.163834 9.421960 12.094912 10.501554 11.793971 42 H 9.255000 8.556914 10.405212 9.788076 10.647091 43 H 2.921802 4.302911 4.252736 5.302081 5.281045 44 H 9.924008 8.412268 10.688808 9.296991 10.401688 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350935 3.339254 0.000000 34 H 9.903364 2.571711 1.783320 0.000000 35 H 8.205779 3.061775 4.243981 4.689974 0.000000 36 H 9.947366 2.508142 4.738790 4.530843 1.778305 37 H 9.003885 2.491089 4.902688 4.834319 1.775048 38 H 8.707035 4.038076 2.552163 3.501179 3.437446 39 H 10.461396 4.281571 4.512044 4.671556 3.441030 40 H 13.929011 4.518513 6.127574 4.698455 6.482433 41 H 12.944395 5.766872 6.579904 6.222656 5.499225 42 H 11.953233 4.682251 3.641800 2.538199 6.704504 43 H 6.623927 5.170863 4.620532 5.178680 5.922185 44 H 11.427124 6.866351 4.775776 5.185239 7.120090 45 H 4.588472 6.831227 5.977763 6.980237 6.623138 46 H 4.604582 5.578328 4.409324 5.890548 3.798612 47 H 2.671783 8.954796 7.755360 9.041958 8.119755 48 H 2.672732 8.058508 6.643857 8.252337 6.052200 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793309 0.000000 39 H 3.060517 4.610974 2.410153 0.000000 40 H 5.014060 6.223889 5.995105 4.955109 0.000000 41 H 4.447172 6.218916 4.745812 2.505543 4.295545 42 H 6.216387 6.996427 4.582052 5.353130 4.200728 43 H 6.845470 5.663093 6.591573 8.269006 9.347212 44 H 7.142475 8.295389 3.773773 4.623079 6.596876 45 H 7.947848 6.665274 7.468905 9.248061 11.187225 46 H 5.510953 4.939030 4.308247 5.914411 9.450782 47 H 9.680876 8.464096 8.836034 10.687842 13.290758 48 H 7.818629 7.195886 6.408935 7.994761 11.886840 41 42 43 44 45 41 H 0.000000 42 H 6.136516 0.000000 43 H 10.426703 7.484632 0.000000 44 H 5.529352 4.165666 9.327995 0.000000 45 H 11.602006 9.284618 2.275503 10.377803 0.000000 46 H 8.398309 7.975391 4.768189 7.616616 4.293026 47 H 13.148811 11.236025 4.712170 11.638242 2.464152 48 H 10.446148 10.204529 6.321602 9.280012 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229806467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3499 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000109 -0.000002985 -0.000001658 2 9 0.000000041 -0.000002318 -0.000000950 3 9 0.000000074 0.000001198 -0.000001061 4 8 -0.000000002 0.000001375 0.000000602 5 7 -0.000000010 -0.000000830 0.000002541 6 7 -0.000000097 -0.000000420 -0.000001037 7 7 -0.000000513 0.000000036 0.000003402 8 7 -0.000000337 -0.000001088 0.000004402 9 7 -0.000000127 0.000002650 0.000001166 10 6 -0.000000049 0.000000036 -0.000000195 11 6 0.000000106 -0.000000353 -0.000001698 12 6 -0.000000160 -0.000001357 0.000001093 13 6 0.000000025 0.000000318 -0.000000326 14 6 0.000000213 0.000001046 -0.000002802 15 6 0.000000247 -0.000001037 -0.000001672 16 6 0.000000122 -0.000000854 -0.000000888 17 6 0.000000050 0.000001798 -0.000000106 18 6 0.000000075 -0.000001032 -0.000001043 19 6 0.000000090 -0.000000598 -0.000000987 20 6 0.000000112 0.000002163 -0.000000454 21 6 -0.000000210 -0.000002074 0.000002876 22 6 -0.000000002 -0.000002618 -0.000001234 23 6 -0.000000024 0.000000911 -0.000000891 24 6 0.000000076 -0.000000294 -0.000000492 25 6 0.000000009 0.000000087 0.000004120 26 6 -0.000000009 -0.000001159 -0.000000650 27 6 -0.000000007 0.000001308 0.000000056 28 6 0.000000005 -0.000000275 -0.000000098 29 6 -0.000000124 0.000001963 0.000000300 30 6 -0.000000139 0.000001196 0.000000417 31 6 0.000000251 0.000002062 0.000000669 32 1 0.000000143 -0.000001372 -0.000002206 33 1 -0.000000147 -0.000001359 0.000001415 34 1 -0.000000009 -0.000002454 0.000000595 35 1 0.000000126 0.000001913 -0.000002304 36 1 0.000000190 0.000001425 -0.000002999 37 1 0.000000261 0.000000661 -0.000003952 38 1 -0.000000114 0.000001427 0.000001504 39 1 -0.000000027 0.000002762 0.000000106 40 1 0.000000046 -0.000001560 -0.000001345 41 1 0.000000043 0.000003312 -0.000000300 42 1 -0.000000105 -0.000003000 0.000002460 43 1 0.000000069 -0.000003555 -0.000001152 44 1 -0.000000352 0.000001051 0.000005195 45 1 0.000000050 -0.000002223 -0.000001045 46 1 0.000000015 0.000001792 0.000000057 47 1 0.000000018 -0.000000864 -0.000000261 48 1 -0.000000004 0.000003189 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005195 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000115 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 DE= 9.28D-11 DEPred=-6.13D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00050 0.00344 0.00430 0.00598 0.00822 Eigenvalues --- 0.00909 0.00937 0.01327 0.01496 0.01507 Eigenvalues --- 0.01619 0.01825 0.01911 0.02092 0.02104 Eigenvalues --- 0.02148 0.02157 0.02185 0.02185 0.02189 Eigenvalues --- 0.02203 0.02207 0.02213 0.02237 0.02245 Eigenvalues --- 0.02261 0.02273 0.02281 0.02319 0.02490 Eigenvalues --- 0.02509 0.02651 0.02849 0.03010 0.03992 Eigenvalues --- 0.04882 0.04982 0.05262 0.05533 0.05633 Eigenvalues --- 0.05743 0.05860 0.06264 0.06688 0.06845 Eigenvalues --- 0.07864 0.08282 0.08391 0.09258 0.12685 Eigenvalues --- 0.14592 0.15709 0.15928 0.15987 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16054 0.16077 0.16117 0.16476 0.17496 Eigenvalues --- 0.17961 0.19953 0.20843 0.22003 0.22317 Eigenvalues --- 0.22678 0.23196 0.23527 0.24011 0.24158 Eigenvalues --- 0.24325 0.24745 0.24883 0.25003 0.25181 Eigenvalues --- 0.25406 0.25894 0.26302 0.27312 0.28084 Eigenvalues --- 0.28565 0.29349 0.30044 0.30721 0.31578 Eigenvalues --- 0.31955 0.33098 0.33847 0.34131 0.34502 Eigenvalues --- 0.34552 0.34573 0.34748 0.35041 0.35233 Eigenvalues --- 0.35404 0.35478 0.35504 0.35594 0.35617 Eigenvalues --- 0.35672 0.35863 0.36011 0.36205 0.36413 Eigenvalues --- 0.37175 0.39933 0.40629 0.42063 0.42533 Eigenvalues --- 0.43152 0.44357 0.45575 0.45825 0.46517 Eigenvalues --- 0.46673 0.46772 0.47459 0.47524 0.47862 Eigenvalues --- 0.48515 0.49167 0.49843 0.51328 0.52889 Eigenvalues --- 0.53249 0.54017 0.56516 0.58551 0.61912 Eigenvalues --- 0.65495 0.69652 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.97653315D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62303 0.37697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 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0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 -0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 -0.00000 0.00000 -0.00000 2.21764 A57 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 -0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 -0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 -0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 -0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 -0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 -0.00000 0.00000 2.12437 A68 2.15619 -0.00000 -0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 -0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 -0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 0.00000 2.10425 A77 2.09121 -0.00000 -0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 0.00000 0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 -0.00000 -0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 -0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13369 0.00000 0.00000 0.00000 0.00001 -3.13368 D3 -0.00669 -0.00000 -0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 -0.00000 -0.00000 -0.00000 -0.00000 3.12562 D5 -2.88316 0.00000 -0.00000 -0.00001 -0.00001 -2.88317 D6 -0.80421 -0.00000 -0.00000 -0.00001 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D43 1.25913 -0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85074 -0.00000 0.00000 0.00000 0.00000 -0.85073 D45 -0.83196 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91252 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26080 D48 -3.03598 0.00000 0.00000 0.00000 0.00001 -3.03598 D49 0.10900 -0.00000 0.00000 0.00000 0.00001 0.10901 D50 1.18990 -0.00000 0.00000 0.00000 0.00001 1.18991 D51 -1.94830 -0.00000 0.00000 0.00000 0.00001 -1.94830 D52 -0.92877 0.00000 0.00000 0.00000 0.00001 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00001 2.21622 D54 1.10974 -0.00000 -0.00000 -0.00000 -0.00000 1.10974 D55 -0.99053 -0.00000 -0.00000 -0.00000 -0.00000 -0.99053 D56 -3.08498 -0.00000 -0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 0.00000 -0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 0.00000 -0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 0.00000 -0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 -0.00000 -0.00000 -0.00000 -3.12394 D61 1.05898 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0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 -0.00000 0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D89 -2.95277 -0.00000 -0.00000 -0.00001 -0.00001 -2.95278 D90 0.18915 -0.00000 -0.00000 -0.00001 -0.00001 0.18914 D91 0.19848 -0.00000 -0.00000 -0.00001 -0.00001 0.19848 D92 -2.94278 -0.00000 0.00000 -0.00000 -0.00000 -2.94278 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02355 0.00000 0.00000 -0.00000 0.00000 0.02355 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 -0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 -0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.253738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570290 2.611279 2 9 0 -3.549742 -0.898598 1.750518 3 9 0 -6.946879 -0.979049 -1.466043 4 8 0 -0.786285 0.289474 -1.237571 5 7 0 -2.181887 2.002428 0.774023 6 7 0 1.563626 -1.046310 0.241185 7 7 0 -1.975598 2.737072 -0.338066 8 7 0 -3.800796 3.472934 0.762415 9 7 0 8.679456 0.813941 -1.719934 10 6 0 -1.504199 -0.187921 -0.127178 11 6 0 -0.870560 -1.549401 0.280160 12 6 0 -1.370793 0.828628 1.032144 13 6 0 -2.977451 -0.400221 -0.488846 14 6 0 -0.778642 -2.495188 -0.919876 15 6 0 0.492556 -1.364301 0.895625 16 6 0 -3.933675 -0.750488 0.461867 17 6 0 -3.426304 -0.253493 -1.801893 18 6 0 2.660455 -0.940686 1.072216 19 6 0 -5.271357 -0.950456 0.169962 20 6 0 -4.760418 -0.446076 -2.148547 21 6 0 -3.280104 2.444272 1.407452 22 6 0 2.403997 -1.185999 2.393536 23 6 0 -5.659033 -0.791084 -1.152004 24 6 0 3.964015 -0.574783 0.486995 25 6 0 -2.969841 3.607834 -0.299348 26 6 0 5.149488 -0.668298 1.227199 27 6 0 4.019596 -0.123391 -0.837487 28 6 0 6.364294 -0.310052 0.664842 29 6 0 5.230586 0.235797 -1.410039 30 6 0 6.406780 0.144767 -0.658317 31 6 0 7.665773 0.515524 -1.247021 32 1 0 -1.528070 -1.981985 1.042076 33 1 0 -0.323299 1.131718 1.105253 34 1 0 -1.695444 0.405604 1.982866 35 1 0 -0.109858 -2.072050 -1.669940 36 1 0 -1.764805 -2.646825 -1.364731 37 1 0 -0.385491 -3.463415 -0.602736 38 1 0 -1.011312 1.229670 -1.350474 39 1 0 -2.700293 0.009826 -2.562145 40 1 0 -5.980349 -1.217475 0.943289 41 1 0 -5.107039 -0.333147 -3.168522 42 1 0 -3.647018 1.993309 2.319020 43 1 0 3.081737 -1.154213 3.233493 44 1 0 -3.091956 4.364675 -1.060522 45 1 0 5.129119 -1.036206 2.247489 46 1 0 3.099783 -0.057521 -1.406829 47 1 0 7.281047 -0.385367 1.238700 48 1 0 5.272536 0.587633 -2.434755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540702 4.239915 6.293987 0.000000 5 N 4.970711 3.352688 6.050806 2.988048 0.000000 6 N 2.561569 5.333520 8.680314 3.081091 4.858765 7 N 5.886853 4.478639 6.308369 2.866062 1.348703 8 N 7.036971 4.488837 5.889314 4.818884 2.187096 9 N 9.348559 12.826929 15.730913 9.492523 11.207190 10 C 3.803961 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124661 6.347927 2.385806 3.818241 12 C 3.567369 2.871792 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166425 6.375274 2.802737 5.006690 15 C 1.746355 4.157871 7.814799 2.986793 4.301429 16 C 5.213867 1.352761 3.584477 3.725007 3.277919 17 C 6.213849 3.612620 3.610218 2.753720 3.643227 18 C 2.536359 6.247272 9.937056 4.327635 5.674426 19 C 6.522561 2.337691 2.341945 4.861527 4.316160 20 C 7.364252 4.107702 2.351698 4.143023 4.602761 21 C 5.811144 3.371228 5.781119 4.225924 1.342586 22 C 1.716544 5.995254 10.118204 5.053697 5.815429 23 C 7.468891 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626132 11.091682 5.127028 6.670571 25 C 7.006185 4.984593 6.182031 4.081628 2.085743 26 C 4.703887 8.717998 12.396459 6.498139 7.815830 27 C 4.970797 8.037013 11.017749 4.840146 6.750886 28 C 6.078688 9.990655 13.497242 7.423570 8.854191 29 C 6.288972 9.400539 12.238041 6.019582 7.926908 30 C 6.759036 10.296767 13.425185 7.217801 8.903241 31 C 8.193333 11.694988 14.690518 8.455085 10.162279 32 H 2.792828 2.400578 6.054752 3.302509 4.046588 33 H 3.272730 3.866327 7.412065 2.532302 2.078990 34 H 3.202508 2.278892 6.433491 3.348323 2.061013 35 H 4.394521 4.990924 6.926838 2.494252 5.183400 36 H 4.823689 3.993378 5.444780 3.097664 5.134567 37 H 3.897743 4.704102 7.068889 3.827249 5.915907 38 H 5.159532 4.537543 6.334252 0.973320 2.545759 39 H 6.413491 4.488413 4.495865 2.344382 3.920360 40 H 6.938327 2.580921 2.606896 5.831411 4.982443 41 H 8.317808 5.190555 2.588559 4.773379 5.436459 42 H 5.663628 2.948861 5.835297 4.871980 2.129250 43 H 2.453453 6.800078 11.076527 6.085740 6.612043 44 H 7.964301 5.984442 6.601535 4.685587 3.126338 45 H 4.431239 8.694167 12.634212 6.992502 8.053273 46 H 4.896680 7.408942 10.089011 3.905199 6.074170 47 H 6.782671 10.855015 14.494895 8.465765 9.770600 48 H 7.114449 9.877144 12.357467 6.183159 8.238102 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033653 2.254750 0.000000 9 N 7.611935 10.915044 12.999577 0.000000 10 C 3.206879 2.970232 4.412210 10.356033 0.000000 11 C 2.485937 4.469582 5.834612 10.039352 1.555972 12 C 3.570970 2.425989 3.601391 10.420253 1.547642 13 C 4.644541 3.296825 4.152695 11.784450 1.531779 14 C 2.988901 5.398867 6.897971 10.052167 2.545247 15 C 1.294837 4.943181 6.469115 8.866297 2.533184 16 C 5.509676 4.078852 4.236187 12.895688 2.562384 17 C 5.449966 3.631917 4.538963 12.153006 2.550188 18 C 1.380146 6.083403 7.830950 6.863177 4.398811 19 C 6.836026 4.971718 4.698928 14.188375 3.855027 20 C 6.787093 4.600597 4.975260 13.505613 3.841294 21 C 6.083261 2.198704 1.321112 12.468745 3.526666 22 C 2.314811 6.483285 7.928787 7.765422 4.756484 23 C 7.360226 5.165082 5.029900 14.439215 4.321658 24 C 2.458583 6.850410 8.760831 5.388365 5.516179 25 C 6.519629 1.322211 1.355001 12.063582 4.072531 26 C 3.738117 8.050680 9.872862 4.831491 6.807102 27 C 2.836741 6.661383 8.755100 4.834419 5.569650 28 C 4.875241 8.935580 10.846638 3.508631 7.909196 29 C 4.221011 7.702896 9.836894 3.510697 6.868959 30 C 5.067929 8.779913 10.830040 2.596129 7.935765 31 C 6.472270 9.935669 12.011091 1.157693 9.264840 32 H 3.327988 4.937062 5.916049 10.937984 2.141586 33 H 3.008473 2.718534 4.206164 9.440988 2.157512 34 H 3.970270 3.301659 3.915421 11.023431 2.200257 35 H 2.739541 5.327526 7.091278 9.251134 2.806108 36 H 4.027290 5.484963 6.791278 11.008436 2.765078 37 H 3.217710 6.406602 7.851171 10.085493 3.493784 38 H 3.787317 2.055987 4.156652 9.706715 1.936222 39 H 5.211055 3.592991 4.925131 11.439171 2.720076 40 H 7.578510 5.772205 5.175239 15.037596 4.716122 41 H 7.525455 5.219545 5.625371 13.909769 4.717131 42 H 6.380242 3.225978 2.153127 13.024823 3.915779 43 H 3.357113 7.312645 8.653668 7.729458 5.767030 44 H 7.255870 2.101734 2.149595 12.312948 4.911032 45 H 4.091222 8.449836 10.113416 5.636345 7.096445 46 H 2.460372 5.891646 8.049082 5.655991 4.780288 47 H 5.841300 9.895519 11.743959 3.485312 8.892983 48 H 4.856587 7.845485 10.043516 3.488452 7.200731 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861013 4.489591 17 C 3.542054 3.664407 1.395382 3.579562 4.885485 18 C 3.669599 4.402617 5.874947 4.267586 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824134 20 C 4.716666 4.819877 2.436325 4.643601 6.140346 21 C 4.798553 2.529156 3.432009 6.006000 5.385179 22 C 3.914223 4.490117 6.155124 4.777223 2.434981 23 C 5.055256 5.077693 2.789881 5.174560 6.508718 24 C 4.936171 5.543188 7.011896 5.306604 3.583483 25 C 5.598203 3.471860 4.012539 6.514084 6.175619 26 C 6.157451 6.692749 8.310464 6.564311 4.720315 27 C 5.215004 5.784302 7.011194 5.353064 4.121110 28 C 7.350312 7.827073 9.413146 7.635947 5.970093 29 C 6.577819 7.063563 8.284020 6.618865 5.506844 30 C 7.530645 7.988489 9.401570 7.659508 6.298418 31 C 8.914324 9.324814 10.709418 8.971040 7.718790 32 H 1.095429 2.815028 2.635603 2.162007 2.117997 33 H 2.858089 1.092910 3.454347 4.178867 2.634326 34 H 2.720603 1.090055 2.898664 4.204881 3.016952 35 H 2.157481 4.159946 3.523221 1.090374 2.728724 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014273 1.092066 2.724396 38 H 3.225215 2.442730 2.695301 3.756876 3.746366 39 H 3.722608 3.918790 2.131554 3.558777 4.902926 40 H 5.163318 5.044050 3.425830 5.671128 6.474745 41 H 5.596466 5.740631 3.423493 5.335340 6.995429 42 H 4.941301 2.862469 3.749855 6.234150 5.516853 43 H 4.949646 5.348142 7.151089 5.826766 3.494799 44 H 6.458198 4.454804 4.800433 7.240782 7.035368 45 H 6.334817 6.870483 8.579539 6.860209 4.840755 46 H 4.564566 5.169129 6.155721 4.606683 3.715724 47 H 8.289902 8.739038 10.402953 8.606357 6.867287 48 H 7.048071 7.497419 8.533739 6.958118 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395258 4.195141 6.845478 4.125608 4.815659 22 C 6.639811 7.243176 1.368150 7.994423 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743323 1.475005 9.248445 9.114734 25 C 4.528068 4.168435 7.366848 5.127888 4.802071 26 C 9.115719 9.104486 2.508685 10.478137 10.471450 27 C 8.083074 7.509223 2.482378 9.381939 8.883222 28 C 10.309382 10.096722 3.779164 11.663764 11.475752 29 C 9.405343 8.679557 3.761819 10.686178 10.041440 30 C 10.439411 9.907366 4.267072 11.758589 11.281674 31 C 11.792806 11.132539 5.705490 13.096803 12.495905 32 H 2.764084 3.831336 4.316127 3.979551 4.794493 33 H 4.122070 4.472019 3.633007 5.449173 5.724043 34 H 2.942731 4.213631 4.649262 4.232336 5.214211 35 H 4.573041 3.784623 4.058822 5.593236 4.949805 36 H 3.411238 2.946137 5.332218 4.186747 3.798862 37 H 4.591619 4.581280 4.295045 5.548307 5.534786 38 H 3.968099 2.869797 4.905277 5.021220 4.183400 39 H 3.353201 1.083702 6.545966 3.872585 2.150122 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325599 4.698804 7.067323 3.990323 5.210510 43 H 7.553867 8.277741 2.212281 8.899489 9.537673 44 H 5.402874 4.689232 8.110836 5.874904 5.206812 45 H 9.241446 9.497653 2.735817 10.606289 10.838650 46 H 7.310387 6.540970 2.668080 8.565021 7.904674 47 H 11.247523 11.131485 4.656820 12.610486 12.508957 48 H 9.743475 8.762295 4.632232 10.969227 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762105 8.816987 0.000000 24 C 7.901848 2.538137 9.764024 0.000000 25 C 2.088854 7.688341 5.225826 8.135784 0.000000 26 C 8.987691 3.027553 11.067963 1.400711 9.302642 27 C 8.057187 3.765475 9.706729 1.400391 7.941275 28 C 10.057444 4.409039 12.169335 2.421374 10.168853 29 C 9.232956 4.947554 10.940973 2.420740 8.935954 30 C 10.168128 5.206439 12.112117 2.792237 10.002135 31 C 11.427096 6.620810 13.389052 4.230672 11.116507 32 H 4.774398 4.233342 4.826706 5.696608 5.926567 33 H 3.249126 3.803896 6.104297 4.655690 3.886932 34 H 2.645452 4.416703 5.193218 5.935340 4.133626 35 H 6.318067 4.859669 5.718608 4.846712 6.505314 36 H 5.991694 5.799784 4.319032 6.367231 6.458166 37 H 6.878984 4.684604 5.937449 5.333846 7.534818 38 H 3.772112 5.614035 5.071898 5.602341 3.255206 39 H 4.692591 7.214052 3.374033 7.352009 4.258939 40 H 4.573310 8.508905 2.162246 9.975552 5.821591 41 H 5.656084 9.385068 2.140268 9.782904 5.322698 42 H 1.081180 6.835812 4.883550 8.238885 3.149780 43 H 7.533693 1.079755 9.785985 2.942347 8.472287 44 H 3.132769 8.540842 5.760217 8.750987 1.080326 45 H 9.139717 2.733141 11.313747 2.160953 9.677119 46 H 7.408245 4.024966 8.793174 2.145000 7.176466 47 H 10.934955 5.075459 13.165324 3.406412 11.108193 48 H 9.558102 5.889540 11.092588 3.405886 9.034287 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808071 6.145220 8.076328 7.524019 8.389055 33 H 5.762492 4.920393 6.855404 6.162387 7.026963 34 H 6.969748 6.394990 8.198093 7.714307 8.525838 35 H 6.166413 4.641404 7.104258 5.823577 6.957314 36 H 7.644614 6.332850 8.698387 7.566179 8.664110 37 H 6.465086 5.533141 7.557119 6.773199 7.691359 38 H 6.942775 5.234879 7.799475 6.320809 7.528890 39 H 8.742885 6.938955 9.627176 8.017310 9.304921 40 H 11.146994 10.216021 12.381081 11.547087 12.564307 41 H 11.163827 9.421952 12.094903 10.501545 11.793962 42 H 9.254984 8.556922 10.405198 9.788084 10.647088 43 H 2.921801 4.302912 4.252735 5.302082 5.281045 44 H 9.924005 8.412292 10.688808 9.297016 10.401700 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350937 3.339253 0.000000 34 H 9.903365 2.571708 1.783319 0.000000 35 H 8.205780 3.061775 4.243982 4.689972 0.000000 36 H 9.947367 2.508142 4.738792 4.530843 1.778305 37 H 9.003883 2.491090 4.902688 4.834318 1.775048 38 H 8.707038 4.038076 2.552166 3.501182 3.437445 39 H 10.461386 4.281568 4.512045 4.671561 3.441017 40 H 13.929012 4.518520 6.127574 4.698459 6.482433 41 H 12.944386 5.766872 6.579905 6.222663 5.499213 42 H 11.953231 4.682252 3.641796 2.538197 6.704509 43 H 6.623927 5.170864 4.620514 5.178663 5.922191 44 H 11.427138 6.866349 4.775778 5.185238 7.120093 45 H 4.588472 6.831229 5.977747 6.980222 6.623149 46 H 4.604583 5.578326 4.409346 5.890561 3.798598 47 H 2.671783 8.954798 7.755349 9.041947 8.119764 48 H 2.672732 8.058507 6.643873 8.252348 6.052191 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793309 0.000000 39 H 3.060512 4.610965 2.410150 0.000000 40 H 5.014061 6.223896 5.995098 4.955109 0.000000 41 H 4.447166 6.218911 4.745806 2.505543 4.295545 42 H 6.216396 6.996432 4.582060 5.353154 4.200738 43 H 6.845475 5.663103 6.591562 8.268995 9.347215 44 H 7.142478 8.295392 3.773779 4.623092 6.596853 45 H 7.947857 6.665287 7.468897 9.248052 11.187228 46 H 5.510942 4.939010 4.308264 5.914404 9.450785 47 H 9.680883 8.464105 8.836028 10.687832 13.290760 48 H 7.818621 7.195870 6.408948 7.994754 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136545 0.000000 43 H 10.426696 7.484604 0.000000 44 H 5.529354 4.165666 9.327978 0.000000 45 H 11.602000 9.284592 2.275501 10.377790 0.000000 46 H 8.398301 7.975410 4.768190 7.616651 4.293026 47 H 13.148802 11.236004 4.712168 11.638235 2.464151 48 H 10.446139 10.204545 6.321603 9.280047 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232351663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2305 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 2894. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000154 -0.000002987 -0.000001587 2 9 0.000000094 -0.000002370 -0.000000938 3 9 0.000000092 0.000001181 -0.000001048 4 8 -0.000000071 0.000001426 0.000000520 5 7 -0.000000110 -0.000000911 0.000002519 6 7 -0.000000236 -0.000000143 -0.000001072 7 7 -0.000000185 0.000000256 0.000003393 8 7 -0.000000320 -0.000001095 0.000004505 9 7 -0.000000072 0.000002633 0.000001146 10 6 -0.000000001 0.000000109 -0.000000184 11 6 0.000000192 -0.000000522 -0.000001680 12 6 -0.000000147 -0.000001344 0.000001048 13 6 0.000000098 0.000000346 -0.000000188 14 6 0.000000176 0.000001080 -0.000002772 15 6 0.000000271 -0.000001004 -0.000001726 16 6 0.000000090 -0.000000827 -0.000000859 17 6 -0.000000049 0.000001826 -0.000000253 18 6 0.000000036 -0.000001006 -0.000001017 19 6 -0.000000003 -0.000000626 -0.000001062 20 6 0.000000118 0.000002175 -0.000000420 21 6 -0.000000415 -0.000002035 0.000002829 22 6 0.000000016 -0.000002795 -0.000001191 23 6 0.000000031 0.000000903 -0.000000872 24 6 0.000000111 -0.000000279 -0.000000456 25 6 -0.000000090 -0.000000124 0.000004051 26 6 0.000000054 -0.000001133 -0.000000592 27 6 0.000000011 0.000001295 0.000000003 28 6 0.000000090 -0.000000266 -0.000000349 29 6 0.000000083 0.000002072 0.000000381 30 6 -0.000000033 0.000001204 0.000000411 31 6 -0.000000109 0.000001981 0.000000819 32 1 0.000000078 -0.000001402 -0.000002211 33 1 -0.000000127 -0.000001352 0.000001417 34 1 -0.000000016 -0.000002442 0.000000599 35 1 0.000000136 0.000001900 -0.000002306 36 1 0.000000197 0.000001434 -0.000002999 37 1 0.000000257 0.000000664 -0.000003943 38 1 -0.000000069 0.000001433 0.000001561 39 1 -0.000000035 0.000002784 0.000000114 40 1 0.000000071 -0.000001574 -0.000001344 41 1 0.000000052 0.000003320 -0.000000277 42 1 -0.000000116 -0.000003022 0.000002406 43 1 0.000000092 -0.000003634 -0.000001171 44 1 -0.000000333 0.000001032 0.000005218 45 1 0.000000038 -0.000002293 -0.000001084 46 1 -0.000000030 0.000001856 0.000000070 47 1 -0.000000031 -0.000000941 -0.000000298 48 1 -0.000000041 0.000003218 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005218 RMS 0.000001491 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 0.000000062 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 DE= -4.82D-11 DEPred=-2.25D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00299 0.00377 0.00529 0.00718 Eigenvalues --- 0.00869 0.00936 0.01200 0.01480 0.01496 Eigenvalues --- 0.01653 0.01826 0.01908 0.02092 0.02101 Eigenvalues --- 0.02148 0.02157 0.02172 0.02186 0.02189 Eigenvalues --- 0.02202 0.02207 0.02212 0.02236 0.02243 Eigenvalues --- 0.02259 0.02273 0.02281 0.02322 0.02480 Eigenvalues --- 0.02504 0.02663 0.02769 0.03127 0.03987 Eigenvalues --- 0.04874 0.04952 0.05194 0.05539 0.05631 Eigenvalues --- 0.05740 0.05878 0.06392 0.06652 0.06792 Eigenvalues --- 0.07805 0.08189 0.08367 0.09234 0.12659 Eigenvalues --- 0.14570 0.15419 0.15757 0.15942 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16015 Eigenvalues --- 0.16023 0.16062 0.16130 0.16393 0.17462 Eigenvalues --- 0.17992 0.19694 0.20580 0.21979 0.22281 Eigenvalues --- 0.22615 0.22842 0.23486 0.23932 0.24098 Eigenvalues --- 0.24249 0.24589 0.24848 0.24991 0.25051 Eigenvalues --- 0.25322 0.25844 0.26011 0.27279 0.27653 Eigenvalues --- 0.28381 0.29252 0.29391 0.30249 0.31586 Eigenvalues --- 0.32356 0.32913 0.33913 0.34131 0.34465 Eigenvalues --- 0.34530 0.34572 0.34709 0.35036 0.35174 Eigenvalues --- 0.35278 0.35478 0.35502 0.35575 0.35612 Eigenvalues --- 0.35670 0.35813 0.36018 0.36222 0.36386 Eigenvalues --- 0.37153 0.39997 0.40742 0.42077 0.42433 Eigenvalues --- 0.43119 0.44202 0.45273 0.45468 0.46385 Eigenvalues --- 0.46650 0.46749 0.47337 0.47479 0.47688 Eigenvalues --- 0.47918 0.48573 0.49818 0.51259 0.52865 Eigenvalues --- 0.53261 0.53967 0.56562 0.58334 0.62463 Eigenvalues --- 0.64946 0.68949 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.86547451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03201477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 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0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 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0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000021 0.000004 NO Predicted change in Energy=-1.084042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570320 2.611277 2 9 0 -3.549734 -0.898601 1.750525 3 9 0 -6.946887 -0.979043 -1.466018 4 8 0 -0.786288 0.289460 -1.237578 5 7 0 -2.181874 2.002432 0.774007 6 7 0 1.563623 -1.046308 0.241187 7 7 0 -1.975571 2.737074 -0.338081 8 7 0 -3.800784 3.472936 0.762375 9 7 0 8.679447 0.813974 -1.719922 10 6 0 -1.504198 -0.187927 -0.127180 11 6 0 -0.870562 -1.549406 0.280163 12 6 0 -1.370787 0.828629 1.032136 13 6 0 -2.977453 -0.400224 -0.488841 14 6 0 -0.778646 -2.495197 -0.919871 15 6 0 0.492554 -1.364308 0.895627 16 6 0 -3.933673 -0.750490 0.461876 17 6 0 -3.426312 -0.253493 -1.801886 18 6 0 2.660453 -0.940694 1.072217 19 6 0 -5.271356 -0.950455 0.169978 20 6 0 -4.760428 -0.446072 -2.148533 21 6 0 -3.280099 2.444276 1.407421 22 6 0 2.403999 -1.186026 2.393534 23 6 0 -5.659039 -0.791080 -1.151986 24 6 0 3.964012 -0.574782 0.486998 25 6 0 -2.969815 3.607834 -0.299379 26 6 0 5.149488 -0.668317 1.227195 27 6 0 4.019587 -0.123362 -0.837475 28 6 0 6.364292 -0.310063 0.664839 29 6 0 5.230577 0.235835 -1.410024 30 6 0 6.406773 0.144785 -0.658309 31 6 0 7.665765 0.515550 -1.247012 32 1 0 -1.528073 -1.981988 1.042079 33 1 0 -0.323291 1.131713 1.105243 34 1 0 -1.695440 0.405612 1.982861 35 1 0 -0.109860 -2.072062 -1.669936 36 1 0 -1.764810 -2.646830 -1.364727 37 1 0 -0.385499 -3.463424 -0.602730 38 1 0 -1.011304 1.229659 -1.350480 39 1 0 -2.700305 0.009826 -2.562140 40 1 0 -5.980345 -1.217475 0.943309 41 1 0 -5.107054 -0.333141 -3.168506 42 1 0 -3.647024 1.993316 2.318986 43 1 0 3.081742 -1.154250 3.233490 44 1 0 -3.091922 4.364673 -1.060556 45 1 0 5.129123 -1.036249 2.247476 46 1 0 3.099772 -0.057476 -1.406810 47 1 0 7.281048 -0.385394 1.238691 48 1 0 5.272522 0.587693 -2.434733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540715 4.239916 6.293987 0.000000 5 N 4.970734 3.352704 6.050807 2.988044 0.000000 6 N 2.561569 5.333510 8.680314 3.081088 4.858750 7 N 5.886871 4.478660 6.308387 2.866060 1.348703 8 N 7.036998 4.488854 5.889298 4.818871 2.187096 9 N 9.348558 12.826916 15.730915 9.492518 11.207159 10 C 3.803971 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347927 2.385806 3.818242 12 C 3.567391 2.871796 6.371918 2.404983 1.449933 13 C 4.983815 2.364455 4.128718 2.416087 2.828513 14 C 3.955588 4.166420 6.375280 2.802733 5.006689 15 C 1.746355 4.157863 7.814799 2.986796 4.301429 16 C 5.213867 1.352761 3.584477 3.725007 3.277927 17 C 6.213857 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247263 9.937057 4.327639 5.674421 19 C 6.522560 2.337691 2.341945 4.861527 4.316167 20 C 7.364256 4.107702 2.351698 4.143023 4.602756 21 C 5.811173 3.371239 5.781099 4.225914 1.342586 22 C 1.716544 5.995249 10.118204 5.053708 5.815441 23 C 7.468892 3.589610 1.338842 4.991853 4.858379 24 C 3.982970 7.626122 11.091682 5.127029 6.670556 25 C 7.006208 4.984614 6.182038 4.081619 2.085744 26 C 4.703887 8.717990 12.396460 6.498144 7.815826 27 C 4.970797 8.036999 11.017750 4.840138 6.750851 28 C 6.078688 9.990646 13.497244 7.423572 8.854180 29 C 6.288972 9.400525 12.238043 6.019574 7.926871 30 C 6.759035 10.296755 13.425186 7.217798 8.903215 31 C 8.193332 11.694975 14.690519 8.455081 10.162249 32 H 2.792825 2.400570 6.054750 3.302509 4.046594 33 H 3.272753 3.866329 7.412064 2.532305 2.078989 34 H 3.202532 2.278894 6.433485 3.348324 2.061014 35 H 4.394514 4.990921 6.926847 2.494248 5.183396 36 H 4.823682 3.993376 5.444786 3.097656 5.134566 37 H 3.897728 4.704095 7.068892 3.827246 5.915907 38 H 5.159544 4.537549 6.334261 0.973320 2.545753 39 H 6.413501 4.488413 4.495865 2.344381 3.920348 40 H 6.938323 2.580921 2.606896 5.831411 4.982454 41 H 8.317814 5.190555 2.588559 4.773378 5.436451 42 H 5.663660 2.948864 5.835261 4.871969 2.129250 43 H 2.453453 6.800074 11.076528 6.085754 6.612061 44 H 7.964322 5.984465 6.601550 4.685578 3.126339 45 H 4.431239 8.694162 12.634212 6.992510 8.053282 46 H 4.896680 7.408926 10.089012 3.905185 6.074123 47 H 6.782671 10.855008 14.494896 8.465769 9.770595 48 H 7.114449 9.877128 12.357469 6.183146 8.238053 6 7 8 9 10 6 N 0.000000 7 N 5.213005 0.000000 8 N 7.033638 2.254750 0.000000 9 N 7.611935 10.915000 12.999540 0.000000 10 C 3.206873 2.970236 4.412203 10.356026 0.000000 11 C 2.485937 4.469584 5.834608 10.039352 1.555972 12 C 3.570959 2.425989 3.601391 10.420233 1.547642 13 C 4.644538 3.296836 4.152684 11.784445 1.531779 14 C 2.988906 5.398867 6.897962 10.052175 2.545246 15 C 1.294837 4.943178 6.469114 8.866297 2.533185 16 C 5.509670 4.078872 4.236188 12.895681 2.562384 17 C 5.449968 3.631923 4.538936 12.153008 2.550189 18 C 1.380146 6.083391 7.830946 6.863177 4.398810 19 C 6.836022 4.971739 4.698927 14.188370 3.855027 20 C 6.787095 4.600607 4.975232 13.505617 3.841294 21 C 6.083249 2.198704 1.321113 12.468717 3.526658 22 C 2.314811 6.483292 7.928804 7.765422 4.756491 23 C 7.360225 5.165099 5.029884 14.439215 4.321658 24 C 2.458583 6.850386 8.760816 5.388364 5.516176 25 C 6.519610 1.322211 1.355001 12.063537 4.072529 26 C 3.738117 8.050667 9.872861 4.831490 6.807102 27 C 2.836742 6.661337 8.755061 4.834419 5.569641 28 C 4.875240 8.935559 10.846629 3.508631 7.909195 29 C 4.221012 7.702845 9.836850 3.510696 6.868949 30 C 5.067929 8.779875 10.830012 2.596129 7.935759 31 C 6.472270 9.935627 12.011057 1.157693 9.264833 32 H 3.327988 4.937069 5.916050 10.937985 2.141586 33 H 3.008457 2.718528 4.206166 9.440965 2.157512 34 H 3.970263 3.301660 3.915423 11.023414 2.200257 35 H 2.739545 5.327523 7.091266 9.251142 2.806108 36 H 4.027294 5.484965 6.791266 11.008444 2.765076 37 H 3.217720 6.406602 7.851164 10.085509 3.493783 38 H 3.787304 2.055982 4.156639 9.706695 1.936222 39 H 5.211060 3.592987 4.925098 11.439176 2.720076 40 H 7.578504 5.772229 5.175247 15.037589 4.716122 41 H 7.525460 5.219551 5.625335 13.909777 4.717131 42 H 6.380234 3.225978 2.153127 13.024804 3.915769 43 H 3.357114 7.312656 8.653694 7.729457 5.767038 44 H 7.255849 2.101734 2.149595 12.312894 4.911031 45 H 4.091221 8.449837 10.113432 5.636345 7.096449 46 H 2.460374 5.891588 8.049028 5.655991 4.780274 47 H 5.841299 9.895505 11.743959 3.485312 8.892983 48 H 4.856588 7.845422 10.043456 3.488452 7.200717 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880911 3.858388 2.488150 0.000000 16 C 3.170794 3.063853 1.393165 3.861013 4.489588 17 C 3.542058 3.664403 1.395382 3.579570 4.885489 18 C 3.669598 4.402614 5.874946 4.267587 2.215946 19 C 4.442732 4.372973 2.449243 4.874263 5.824131 20 C 4.716669 4.819874 2.436325 4.643609 6.140349 21 C 4.798549 2.529156 3.431994 6.005992 5.385180 22 C 3.914222 4.490128 6.155128 4.777218 2.434981 23 C 5.055257 5.077692 2.789881 5.174565 6.508718 24 C 4.936171 5.543177 7.011895 5.306607 3.583483 25 C 5.598202 3.471859 4.012541 6.514078 6.175617 26 C 6.157450 6.692748 8.310464 6.564309 4.720315 27 C 5.215005 5.784278 7.011189 5.353077 4.121110 28 C 7.350311 7.827067 9.413146 7.635947 5.970093 29 C 6.577820 7.063537 8.284015 6.618878 5.506845 30 C 7.530646 7.988472 9.401566 7.659515 6.298418 31 C 8.914325 9.324795 10.709414 8.971047 7.718790 32 H 1.095428 2.815032 2.635602 2.162006 2.117997 33 H 2.858088 1.092910 3.454347 4.178865 2.634325 34 H 2.720606 1.090055 2.898661 4.204884 3.016954 35 H 2.157481 4.159944 3.523225 1.090374 2.728723 36 H 2.170180 4.240167 2.699059 1.092432 3.442347 37 H 2.162927 4.697371 4.014274 1.092066 2.724397 38 H 3.225214 2.442726 2.695307 3.756874 3.746364 39 H 3.722614 3.918785 2.131554 3.558786 4.902933 40 H 5.163315 5.044052 3.425831 5.671127 6.474740 41 H 5.596470 5.740627 3.423493 5.335350 6.995434 42 H 4.941297 2.862469 3.749833 6.234142 5.516855 43 H 4.949646 5.348157 7.151094 5.826761 3.494799 44 H 6.458196 4.454804 4.800438 7.240777 7.035364 45 H 6.334815 6.870491 8.579541 6.860201 4.840753 46 H 4.564569 5.169095 6.155714 4.606704 3.715725 47 H 8.289901 8.739037 10.402953 8.606354 6.867286 48 H 7.048074 7.497385 8.533731 6.958136 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766197 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104774 2.427126 0.000000 21 C 3.395253 4.195115 6.845476 4.125600 4.815630 22 C 6.639810 7.243183 1.368150 7.994422 8.515100 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899679 7.743327 1.475005 9.248441 9.114738 25 C 4.528082 4.168425 7.366839 5.127903 4.802064 26 C 9.115716 9.104491 2.508685 10.478134 10.471455 27 C 8.083066 7.509224 2.482378 9.381934 8.883225 28 C 10.309377 10.096726 3.779164 11.663761 11.475756 29 C 9.405335 8.679558 3.761819 10.686173 10.041443 30 C 10.439404 9.907369 4.267072 11.758585 11.281678 31 C 11.792799 11.132542 5.705490 13.096798 12.495909 32 H 2.764079 3.831338 4.316127 3.979547 4.794493 33 H 4.122071 4.472017 3.633001 5.449174 5.724041 34 H 2.942729 4.213626 4.649260 4.232332 5.214205 35 H 4.573043 3.784634 4.058821 5.593240 4.949816 36 H 3.411239 2.946143 5.332218 4.186750 3.798870 37 H 4.591616 4.581286 4.295048 5.548306 5.534793 38 H 3.968106 2.869804 4.905271 5.021229 4.183408 39 H 3.353201 1.083702 6.545974 3.872586 2.150122 40 H 2.153769 3.871490 8.646191 1.082592 3.412146 41 H 3.838057 2.167692 8.870571 3.399051 1.083166 42 H 3.325582 4.698771 7.067327 3.990298 5.210471 43 H 7.553867 8.277750 2.212282 8.899488 9.537679 44 H 5.402892 4.689227 8.110824 5.874925 5.206811 45 H 9.241444 9.497658 2.735817 10.606287 10.838654 46 H 7.310377 6.540970 2.668080 8.565014 7.904677 47 H 11.247520 11.131490 4.656820 12.610484 12.508962 48 H 9.743465 8.762295 4.632232 10.969220 10.090128 21 22 23 24 25 21 C 0.000000 22 C 6.816193 0.000000 23 C 4.762085 8.816988 0.000000 24 C 7.901837 2.538137 9.764024 0.000000 25 C 2.088854 7.688352 5.225831 8.135762 0.000000 26 C 8.987694 3.027553 11.067964 1.400712 9.302633 27 C 8.057155 3.765475 9.706728 1.400391 7.941229 28 C 10.057440 4.409038 12.169336 2.421374 10.168835 29 C 9.232920 4.947554 10.940972 2.420739 8.935902 30 C 10.168107 5.206439 12.112117 2.792237 10.002098 31 C 11.427070 6.620809 13.389052 4.230672 11.116465 32 H 4.774399 4.233341 4.826704 5.696608 5.926571 33 H 3.249130 3.803909 6.104296 4.655676 3.886930 34 H 2.645454 4.416714 5.193212 5.935333 4.133627 35 H 6.318057 4.859665 5.718617 4.846715 6.505305 36 H 5.991683 5.799780 4.319038 6.367234 6.458160 37 H 6.878978 4.684596 5.937452 5.333854 7.534813 38 H 3.772101 5.614042 5.071906 5.602329 3.255196 39 H 4.692561 7.214062 3.374032 7.352015 4.258918 40 H 4.573308 8.508900 2.162247 9.975546 5.821612 41 H 5.656052 9.385075 2.140268 9.782911 5.322684 42 H 1.081180 6.835835 4.883515 8.238881 3.149780 43 H 7.533720 1.079755 9.785987 2.942346 8.472305 44 H 3.132770 8.540851 5.760229 8.750962 1.080327 45 H 9.139735 2.733142 11.313748 2.160953 9.677127 46 H 7.408200 4.024965 8.793173 2.145000 7.176406 47 H 10.934959 5.075459 13.165325 3.406412 11.108183 48 H 9.558053 5.889539 11.092587 3.405886 9.034219 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438436 32 H 6.808070 6.145221 8.076328 7.524021 8.389056 33 H 5.762490 4.920362 6.855396 6.162355 7.026942 34 H 6.969748 6.394970 8.198089 7.714286 8.525824 35 H 6.166409 4.641418 7.104257 5.823591 6.957320 36 H 7.644611 6.332862 8.698386 7.566191 8.664116 37 H 6.465085 5.533164 7.557122 6.773223 7.691373 38 H 6.942771 5.234855 7.799466 6.320783 7.528872 39 H 8.742893 6.938960 9.627183 8.017315 9.304927 40 H 11.146988 10.216013 12.381075 11.547080 12.564300 41 H 11.163834 9.421958 12.094911 10.501552 11.793970 42 H 9.254994 8.556897 10.405201 9.788056 10.647074 43 H 2.921802 4.302910 4.252735 5.302080 5.281044 44 H 9.923992 8.412240 10.688786 9.296957 10.401657 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350914 3.339256 0.000000 34 H 9.903349 2.571715 1.783320 0.000000 35 H 8.205787 3.061775 4.243978 4.689974 0.000000 36 H 9.947373 2.508142 4.738789 4.530845 1.778305 37 H 9.003898 2.491089 4.902686 4.834322 1.775048 38 H 8.707018 4.038077 2.552161 3.501179 3.437442 39 H 10.461392 4.281571 4.512042 4.671556 3.441031 40 H 13.929005 4.518514 6.127574 4.698456 6.482435 41 H 12.944393 5.766874 6.579903 6.222656 5.499228 42 H 11.953213 4.682252 3.641803 2.538200 6.704500 43 H 6.623926 5.170863 4.620532 5.178679 5.922186 44 H 11.427088 6.866354 4.775775 5.185240 7.120084 45 H 4.588472 6.831227 5.977757 6.980232 6.623139 46 H 4.604582 5.578329 4.409302 5.890533 3.798622 47 H 2.671783 8.954797 7.755346 9.041948 8.119759 48 H 2.672732 8.058510 6.643833 8.252320 6.052210 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949068 4.793307 0.000000 39 H 3.060518 4.610975 2.410153 0.000000 40 H 5.014063 6.223892 5.995106 4.955109 0.000000 41 H 4.447176 6.218920 4.745813 2.505543 4.295545 42 H 6.216383 6.996426 4.582049 5.353121 4.200721 43 H 6.845470 5.663093 6.591572 8.269007 9.347211 44 H 7.142473 8.295387 3.773771 4.623074 6.596881 45 H 7.947848 6.665276 7.468899 9.248061 11.187224 46 H 5.510960 4.939043 4.308229 5.914407 9.450777 47 H 9.680880 8.464103 8.836023 10.687840 13.290755 48 H 7.818638 7.195901 6.408915 7.994757 11.886834 41 42 43 44 45 41 H 0.000000 42 H 6.136502 0.000000 43 H 10.426704 7.484636 0.000000 44 H 5.529347 4.165667 9.327994 0.000000 45 H 11.602006 9.284617 2.275503 10.377794 0.000000 46 H 8.398307 7.975372 4.768189 7.616585 4.293026 47 H 13.148810 11.236016 4.712169 11.638221 2.464151 48 H 10.446146 10.204505 6.321601 9.279971 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619753 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234578970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3512. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3512. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2398 724. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000149 -0.000002874 -0.000001574 2 9 0.000000075 -0.000002334 -0.000000938 3 9 0.000000159 0.000001206 -0.000001056 4 8 0.000000016 0.000001420 0.000000628 5 7 -0.000000113 -0.000001005 0.000002401 6 7 -0.000000086 -0.000000240 -0.000001054 7 7 -0.000000362 0.000000079 0.000003226 8 7 -0.000000314 -0.000001246 0.000004488 9 7 -0.000000064 0.000002631 0.000001131 10 6 -0.000000049 0.000000149 -0.000000346 11 6 0.000000126 -0.000000412 -0.000001681 12 6 0.000000052 -0.000001412 0.000001084 13 6 0.000000060 0.000000327 -0.000000087 14 6 0.000000191 0.000001024 -0.000002819 15 6 0.000000046 -0.000001122 -0.000001706 16 6 0.000000105 -0.000000825 -0.000000982 17 6 0.000000005 0.000001817 -0.000000147 18 6 0.000000287 -0.000000999 -0.000000850 19 6 0.000000120 -0.000000597 -0.000000983 20 6 0.000000167 0.000002165 -0.000000479 21 6 -0.000000456 -0.000001674 0.000002850 22 6 -0.000000044 -0.000002707 -0.000001370 23 6 -0.000000174 0.000000863 -0.000000821 24 6 0.000000051 -0.000000316 -0.000000501 25 6 -0.000000012 -0.000000003 0.000004324 26 6 -0.000000115 -0.000001087 -0.000000614 27 6 0.000000075 0.000001237 0.000000063 28 6 0.000000098 -0.000000284 -0.000000199 29 6 -0.000000140 0.000001998 0.000000322 30 6 -0.000000136 0.000001196 0.000000398 31 6 0.000000138 0.000002057 0.000000736 32 1 0.000000113 -0.000001342 -0.000002202 33 1 -0.000000080 -0.000001375 0.000001463 34 1 -0.000000066 -0.000002474 0.000000579 35 1 0.000000132 0.000001899 -0.000002296 36 1 0.000000190 0.000001418 -0.000003014 37 1 0.000000260 0.000000631 -0.000003937 38 1 -0.000000149 0.000001455 0.000001525 39 1 -0.000000020 0.000002787 0.000000074 40 1 0.000000059 -0.000001560 -0.000001376 41 1 0.000000029 0.000003313 -0.000000313 42 1 -0.000000106 -0.000003064 0.000002411 43 1 0.000000057 -0.000003590 -0.000001201 44 1 -0.000000328 0.000000986 0.000005236 45 1 0.000000047 -0.000002248 -0.000001039 46 1 -0.000000018 0.000001831 0.000000069 47 1 0.000000019 -0.000000893 -0.000000281 48 1 0.000000006 0.000003194 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005236 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000085 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 33 DE= 1.82D-12 DEPred=-1.08D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00335 0.00394 0.00549 0.00795 Eigenvalues --- 0.00890 0.00936 0.01282 0.01499 0.01504 Eigenvalues --- 0.01648 0.01828 0.01909 0.02092 0.02104 Eigenvalues --- 0.02148 0.02157 0.02181 0.02186 0.02189 Eigenvalues --- 0.02204 0.02206 0.02213 0.02237 0.02247 Eigenvalues --- 0.02261 0.02273 0.02281 0.02321 0.02487 Eigenvalues --- 0.02509 0.02663 0.02804 0.03068 0.03990 Eigenvalues --- 0.04867 0.05021 0.05202 0.05537 0.05630 Eigenvalues --- 0.05744 0.05892 0.06226 0.06673 0.06808 Eigenvalues --- 0.07878 0.08257 0.08366 0.09254 0.12669 Eigenvalues --- 0.14596 0.15649 0.15816 0.15955 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16017 Eigenvalues --- 0.16023 0.16065 0.16127 0.16406 0.17498 Eigenvalues --- 0.17996 0.19838 0.20898 0.22008 0.22301 Eigenvalues --- 0.22661 0.22971 0.23522 0.23985 0.24150 Eigenvalues --- 0.24317 0.24727 0.24870 0.24998 0.25142 Eigenvalues --- 0.25420 0.25873 0.26193 0.27301 0.27905 Eigenvalues --- 0.28348 0.29317 0.29720 0.30505 0.31544 Eigenvalues --- 0.32238 0.32702 0.33784 0.34139 0.34488 Eigenvalues --- 0.34540 0.34575 0.34729 0.35047 0.35229 Eigenvalues --- 0.35338 0.35479 0.35503 0.35579 0.35614 Eigenvalues --- 0.35671 0.35839 0.36022 0.36194 0.36409 Eigenvalues --- 0.37232 0.40015 0.40604 0.42083 0.42494 Eigenvalues --- 0.43149 0.44331 0.45511 0.45738 0.46561 Eigenvalues --- 0.46656 0.46733 0.47425 0.47521 0.47878 Eigenvalues --- 0.48307 0.48644 0.49825 0.51174 0.52876 Eigenvalues --- 0.53218 0.53947 0.56426 0.58101 0.61651 Eigenvalues --- 0.65141 0.69712 1.29279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.52890805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.88634888D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 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2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 -0.00000 0.00000 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D48 -3.03598 0.00000 0.00000 0.00001 0.00001 -3.03598 D49 0.10900 0.00000 0.00000 0.00001 0.00001 0.10900 D50 1.18990 -0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 0.00001 0.00001 -0.92877 D53 2.21621 0.00000 0.00000 0.00001 0.00001 2.21621 D54 1.10974 -0.00000 0.00000 0.00001 0.00001 1.10974 D55 -0.99053 -0.00000 0.00000 0.00001 0.00001 -0.99053 D56 -3.08498 -0.00000 0.00000 0.00001 0.00001 -3.08497 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05508 D58 3.12783 0.00000 0.00000 0.00001 0.00001 3.12783 D59 1.03338 0.00000 0.00000 0.00001 0.00001 1.03339 D60 -3.12394 -0.00000 0.00000 0.00001 0.00001 -3.12393 D61 1.05898 -0.00000 0.00000 0.00001 0.00001 1.05898 D62 -1.03547 -0.00000 0.00000 0.00001 0.00001 -1.03546 D63 1.86270 -0.00000 0.00000 0.00001 0.00001 1.86271 D64 -1.27726 -0.00000 0.00000 0.00001 0.00001 -1.27725 D65 -2.26060 -0.00000 0.00000 0.00001 0.00001 -2.26060 D66 0.88262 0.00000 0.00000 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0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.855090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570358 2.611260 2 9 0 -3.549731 -0.898596 1.750521 3 9 0 -6.946894 -0.979024 -1.466012 4 8 0 -0.786290 0.289458 -1.237590 5 7 0 -2.181863 2.002424 0.774013 6 7 0 1.563620 -1.046310 0.241180 7 7 0 -1.975577 2.737066 -0.338078 8 7 0 -3.800755 3.472948 0.762421 9 7 0 8.679442 0.813988 -1.719914 10 6 0 -1.504198 -0.187932 -0.127190 11 6 0 -0.870565 -1.549414 0.280145 12 6 0 -1.370777 0.828617 1.032129 13 6 0 -2.977455 -0.400222 -0.488847 14 6 0 -0.778648 -2.495199 -0.919893 15 6 0 0.492551 -1.364323 0.895614 16 6 0 -3.933673 -0.750483 0.461874 17 6 0 -3.426317 -0.253491 -1.801891 18 6 0 2.660448 -0.940703 1.072214 19 6 0 -5.271359 -0.950443 0.169980 20 6 0 -4.760435 -0.446064 -2.148533 21 6 0 -3.280066 2.444281 1.407454 22 6 0 2.403991 -1.186050 2.393528 23 6 0 -5.659044 -0.791067 -1.151984 24 6 0 3.964007 -0.574781 0.486999 25 6 0 -2.969808 3.607839 -0.299351 26 6 0 5.149472 -0.668240 1.227223 27 6 0 4.019593 -0.123431 -0.837496 28 6 0 6.364277 -0.309983 0.664869 29 6 0 5.230583 0.235769 -1.410044 30 6 0 6.406769 0.144792 -0.658304 31 6 0 7.665760 0.515562 -1.247004 32 1 0 -1.528077 -1.981998 1.042059 33 1 0 -0.323279 1.131699 1.105232 34 1 0 -1.695425 0.405595 1.982853 35 1 0 -0.109855 -2.072064 -1.669951 36 1 0 -1.764810 -2.646823 -1.364756 37 1 0 -0.385509 -3.463431 -0.602755 38 1 0 -1.011309 1.229655 -1.350489 39 1 0 -2.700310 0.009824 -2.562147 40 1 0 -5.980346 -1.217458 0.943312 41 1 0 -5.107064 -0.333133 -3.168506 42 1 0 -3.646977 1.993324 2.319026 43 1 0 3.081731 -1.154287 3.233486 44 1 0 -3.091923 4.364681 -1.060524 45 1 0 5.129100 -1.036110 2.247526 46 1 0 3.099787 -0.057602 -1.406852 47 1 0 7.281024 -0.385254 1.238743 48 1 0 5.272536 0.587571 -2.434771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725989 4.679024 0.000000 4 O 4.540724 4.239916 6.293986 0.000000 5 N 4.970737 3.352693 6.050807 2.988047 0.000000 6 N 2.561569 5.333506 8.680315 3.081089 4.858737 7 N 5.886882 4.478643 6.308372 2.866062 1.348703 8 N 7.036994 4.488847 5.889326 4.818885 2.187095 9 N 9.348561 12.826907 15.730917 9.492515 11.207140 10 C 3.803974 2.866191 5.660496 1.405802 2.463546 11 C 2.836439 3.124660 6.347928 2.385807 3.818241 12 C 3.567394 2.871793 6.371920 2.404983 1.449933 13 C 4.983814 2.364455 4.128718 2.416087 2.828514 14 C 3.955583 4.166432 6.375287 2.802731 5.006690 15 C 1.746353 4.157862 7.814798 2.986801 4.301425 16 C 5.213863 1.352760 3.584477 3.725007 3.277922 17 C 6.213855 3.612620 3.610218 2.753719 3.643226 18 C 2.536359 6.247255 9.937056 4.327642 5.674406 19 C 6.522554 2.337691 2.341945 4.861527 4.316163 20 C 7.364253 4.107702 2.351698 4.143023 4.602761 21 C 5.811165 3.371238 5.781130 4.225925 1.342586 22 C 1.716544 5.995239 10.118199 5.053715 5.815432 23 C 7.468887 3.589610 1.338842 4.991853 4.858379 24 C 3.982971 7.626113 11.091683 5.127030 6.670538 25 C 7.006214 4.984601 6.182041 4.081630 2.085744 26 C 4.703888 8.717973 12.396458 6.498135 7.815774 27 C 4.970799 8.037001 11.017755 4.840151 6.750873 28 C 6.078689 9.990629 13.497242 7.423563 8.854131 29 C 6.288974 9.400525 12.238047 6.019583 7.926886 30 C 6.759038 10.296747 13.425188 7.217797 8.903197 31 C 8.193335 11.694967 14.690521 8.455079 10.162231 32 H 2.792822 2.400576 6.054746 3.302508 4.046592 33 H 3.272764 3.866327 7.412066 2.532304 2.078990 34 H 3.202526 2.278891 6.433488 3.348323 2.061014 35 H 4.394506 4.990933 6.926863 2.494250 5.183400 36 H 4.823679 3.993393 5.444796 3.097647 5.134566 37 H 3.897721 4.704104 7.068894 3.827247 5.915907 38 H 5.159557 4.537544 6.334255 0.973320 2.545757 39 H 6.413501 4.488413 4.495866 2.344380 3.920358 40 H 6.938315 2.580920 2.606896 5.831411 4.982447 41 H 8.317811 5.190555 2.588559 4.773378 5.436459 42 H 5.663645 2.948874 5.835309 4.871983 2.129251 43 H 2.453452 6.800063 11.076521 6.085762 6.612053 44 H 7.964331 5.984450 6.601546 4.685588 3.126339 45 H 4.431239 8.694138 12.634210 6.992497 8.053205 46 H 4.896683 7.408938 10.089019 3.905213 6.074183 47 H 6.782671 10.854985 14.494893 8.465755 9.770527 48 H 7.114451 9.877134 12.357475 6.183162 8.238092 6 7 8 9 10 6 N 0.000000 7 N 5.213001 0.000000 8 N 7.033626 2.254750 0.000000 9 N 7.611933 10.914995 12.999514 0.000000 10 C 3.206869 2.970233 4.412213 10.356019 0.000000 11 C 2.485938 4.469582 5.834614 10.039350 1.555971 12 C 3.570943 2.425990 3.601391 10.420214 1.547642 13 C 4.644537 3.296827 4.152703 11.784442 1.531780 14 C 2.988911 5.398865 6.897977 10.052175 2.545247 15 C 1.294837 4.943181 6.469111 8.866296 2.533185 16 C 5.509669 4.078856 4.236197 12.895676 2.562384 17 C 5.449969 3.631917 4.538969 12.153009 2.550189 18 C 1.380145 6.083389 7.830927 6.863178 4.398807 19 C 6.836021 4.971722 4.698941 14.188367 3.855027 20 C 6.787098 4.600598 4.975268 13.505619 3.841294 21 C 6.083232 2.198704 1.321113 12.468686 3.526669 22 C 2.314811 6.483296 7.928786 7.765426 4.756490 23 C 7.360226 5.165084 5.029911 14.439215 4.321658 24 C 2.458582 6.850382 8.760793 5.388365 5.516171 25 C 6.519605 1.322212 1.355000 12.063525 4.072535 26 C 3.738122 8.050627 9.872793 4.831491 6.807088 27 C 2.836733 6.661376 8.755086 4.834419 5.569646 28 C 4.875244 8.935523 10.846564 3.508632 7.909181 29 C 4.221006 7.702878 9.836869 3.510696 6.868952 30 C 5.067928 8.779871 10.829987 2.596128 7.935753 31 C 6.472268 9.935623 12.011032 1.157693 9.264826 32 H 3.327989 4.937064 5.916054 10.937984 2.141585 33 H 3.008437 2.718535 4.206162 9.440942 2.157512 34 H 3.970242 3.301660 3.915421 11.023390 2.200256 35 H 2.739546 5.327526 7.091286 9.251137 2.806111 36 H 4.027296 5.484956 6.791284 11.008440 2.765073 37 H 3.217732 6.406601 7.851176 10.085519 3.493783 38 H 3.787306 2.055985 4.156652 9.706694 1.936222 39 H 5.211061 3.592989 4.925135 11.439178 2.720075 40 H 7.578503 5.772210 5.175253 15.037585 4.716122 41 H 7.525463 5.219545 5.625377 13.909782 4.717131 42 H 6.380215 3.225978 2.153127 13.024764 3.915784 43 H 3.357114 7.312664 8.653674 7.729466 5.767038 44 H 7.255848 2.101734 2.149595 12.312889 4.911035 45 H 4.091232 8.449772 10.113331 5.636344 7.096430 46 H 2.460358 5.891668 8.049099 5.655991 4.780292 47 H 5.841305 9.895449 11.743868 3.485313 8.892965 48 H 4.856578 7.845482 10.043508 3.488451 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543762 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899842 3.067487 0.000000 15 C 1.507032 2.880905 3.858388 2.488150 0.000000 16 C 3.170796 3.063852 1.393165 3.861023 4.489587 17 C 3.542056 3.664406 1.395382 3.579571 4.885489 18 C 3.669598 4.402598 5.874945 4.267590 2.215946 19 C 4.442734 4.372973 2.449243 4.874274 5.824130 20 C 4.716667 4.819877 2.436325 4.643613 6.140349 21 C 4.798555 2.529155 3.432016 6.006006 5.385173 22 C 3.914222 4.490118 6.155125 4.777219 2.434981 23 C 5.055257 5.077693 2.789880 5.174573 6.508717 24 C 4.936171 5.543158 7.011892 5.306612 3.583483 25 C 5.598206 3.471861 4.012546 6.514088 6.175619 26 C 6.157457 6.692704 8.310456 6.564335 4.720319 27 C 5.214997 5.784288 7.011194 5.353054 4.121105 28 C 7.350315 7.827026 9.413137 7.635969 5.970096 29 C 6.577813 7.063542 8.284019 6.618859 5.506841 30 C 7.530645 7.988454 9.401564 7.659517 6.298418 31 C 8.914323 9.324776 10.709411 8.971048 7.718789 32 H 1.095428 2.815032 2.635599 2.162007 2.117996 33 H 2.858086 1.092910 3.454347 4.178861 2.634320 34 H 2.720601 1.090055 2.898663 4.204881 3.016942 35 H 2.157480 4.159942 3.523236 1.090374 2.728720 36 H 2.170180 4.240166 2.699062 1.092432 3.442347 37 H 2.162927 4.697369 4.014276 1.092066 2.724399 38 H 3.225214 2.442728 2.695303 3.756872 3.746371 39 H 3.722609 3.918789 2.131553 3.558781 4.902933 40 H 5.163318 5.044051 3.425831 5.671139 6.474739 41 H 5.596468 5.740631 3.423493 5.335351 6.995434 42 H 4.941305 2.862470 3.749864 6.234160 5.516846 43 H 4.949645 5.348149 7.151091 5.826759 3.494798 44 H 6.458200 4.454805 4.800439 7.240785 7.035368 45 H 6.334829 6.870429 8.579530 6.860246 4.840763 46 H 4.564554 5.169134 6.155728 4.606654 3.715716 47 H 8.289908 8.738983 10.402941 8.606387 6.867291 48 H 7.048061 7.497407 8.533739 6.958100 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625038 6.766198 0.000000 19 C 1.383686 2.788941 7.982961 0.000000 20 C 2.755074 1.391804 8.104775 2.427127 0.000000 21 C 3.395268 4.195147 6.845452 4.125620 4.815666 22 C 6.639804 7.243182 1.368151 7.994415 8.515098 23 C 2.362856 2.386721 8.612978 1.386827 1.385509 24 C 7.899674 7.743328 1.475005 9.248437 9.114740 25 C 4.528077 4.168441 7.366832 5.127898 4.802078 26 C 9.115704 9.104488 2.508686 10.478126 10.471454 27 C 8.083069 7.509231 2.482378 9.381937 8.883232 28 C 10.309366 10.096723 3.779165 11.663752 11.475756 29 C 9.405337 8.679564 3.761819 10.686175 10.041449 30 C 10.439400 9.907371 4.267073 11.758582 11.281682 31 C 11.792794 11.132543 5.705491 13.096795 12.495911 32 H 2.764080 3.831331 4.316126 3.979545 4.794487 33 H 4.122070 4.472019 3.632983 5.449174 5.724043 34 H 2.942729 4.213629 4.649237 4.232334 5.214208 35 H 4.573056 3.784645 4.058820 5.593255 4.949830 36 H 3.411253 2.946138 5.332220 4.186765 3.798870 37 H 4.591622 4.581284 4.295058 5.548311 5.534792 38 H 3.968101 2.869800 4.905277 5.021223 4.183403 39 H 3.353201 1.083702 6.545976 3.872586 2.150122 40 H 2.153769 3.871491 8.646186 1.082592 3.412146 41 H 3.838057 2.167692 8.870574 3.399051 1.083166 42 H 3.325612 4.698811 7.067295 3.990336 5.210518 43 H 7.553859 8.277749 2.212283 8.899479 9.537677 44 H 5.402883 4.689238 8.110822 5.874914 5.206819 45 H 9.241429 9.497654 2.735820 10.606276 10.838653 46 H 7.310389 6.540983 2.668080 8.565024 7.904687 47 H 11.247504 11.131485 4.656821 12.610472 12.508960 48 H 9.743472 8.762304 4.632232 10.969226 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816169 0.000000 23 C 4.762115 8.816984 0.000000 24 C 7.901808 2.538139 9.764024 0.000000 25 C 2.088854 7.688348 5.225835 8.135752 0.000000 26 C 8.987624 3.027551 11.067960 1.400712 9.302580 27 C 8.057170 3.765481 9.706733 1.400391 7.941267 28 C 10.057373 4.409038 12.169332 2.421374 10.168786 29 C 9.232929 4.947560 10.940977 2.420740 8.935934 30 C 10.168077 5.206443 12.112118 2.792238 10.002087 31 C 11.427039 6.620813 13.389052 4.230673 11.116454 32 H 4.774404 4.233339 4.826700 5.696608 5.926572 33 H 3.249123 3.803902 6.104297 4.655653 3.886932 34 H 2.645451 4.416695 5.193215 5.935308 4.133627 35 H 6.318073 4.859661 5.718632 4.846714 6.505320 36 H 5.991702 5.799780 4.319047 6.367236 6.458166 37 H 6.878988 4.684600 5.937454 5.333868 7.534821 38 H 3.772112 5.614051 5.071900 5.602332 3.255207 39 H 4.692594 7.214064 3.374033 7.352018 4.258943 40 H 4.573323 8.508891 2.162247 9.975541 5.821602 41 H 5.656091 9.385075 2.140268 9.782915 5.322704 42 H 1.081180 6.835802 4.883560 8.238845 3.149780 43 H 7.533694 1.079755 9.785981 2.942350 8.472303 44 H 3.132770 8.540852 5.760226 8.750957 1.080327 45 H 9.139635 2.733134 11.313743 2.160954 9.677044 46 H 7.408256 4.024973 8.793182 2.145000 7.176490 47 H 10.934869 5.075456 13.165319 3.406412 11.108109 48 H 9.558090 5.889546 11.092594 3.405886 9.034284 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789083 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438435 32 H 6.808077 6.145213 8.076333 7.524014 8.389056 33 H 5.762436 4.920375 6.855346 6.162361 7.026919 34 H 6.969700 6.394972 8.198044 7.714284 8.525800 35 H 6.166430 4.641389 7.104273 5.823566 6.957317 36 H 7.644635 6.332837 8.698405 7.566169 8.664115 37 H 6.465131 5.533139 7.557163 6.773203 7.691385 38 H 6.942754 5.234881 7.799450 6.320805 7.528873 39 H 8.742893 6.938968 9.627183 8.017322 9.304930 40 H 11.146978 10.216015 12.381065 11.547082 12.564296 41 H 11.163837 9.421966 12.094915 10.501561 11.793976 42 H 9.254917 8.556903 10.405127 9.788056 10.647036 43 H 2.921795 4.302923 4.252734 5.302093 5.281052 44 H 9.923944 8.412286 10.688741 9.296999 10.401653 45 H 1.084787 3.403138 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150900 3.396678 47 H 2.150285 3.875081 1.084169 3.406765 2.155008 48 H 3.873294 2.150971 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350891 3.339257 0.000000 34 H 9.903325 2.571712 1.783320 0.000000 35 H 8.205783 3.061775 4.243971 4.689969 0.000000 36 H 9.947371 2.508145 4.738784 4.530845 1.778305 37 H 9.003908 2.491087 4.902684 4.834316 1.775049 38 H 8.707018 4.038076 2.552165 3.501180 3.437445 39 H 10.461395 4.281563 4.512044 4.671558 3.441036 40 H 13.929001 4.518514 6.127574 4.698458 6.482451 41 H 12.944399 5.766867 6.579905 6.222660 5.499241 42 H 11.953174 4.682262 3.641794 2.538199 6.704518 43 H 6.623935 5.170860 4.620529 5.178661 5.922181 44 H 11.427083 6.866353 4.775778 5.185239 7.120099 45 H 4.588471 6.831242 5.977682 6.980166 6.623178 46 H 4.604582 5.578314 4.409351 5.890560 3.798562 47 H 2.671784 8.954806 7.755282 9.041890 8.119785 48 H 2.672732 8.058497 6.643858 8.252333 6.052168 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949057 4.793307 0.000000 39 H 3.060503 4.610968 2.410151 0.000000 40 H 5.014081 6.223900 5.995100 4.955109 0.000000 41 H 4.447172 6.218917 4.745808 2.505545 4.295545 42 H 6.216412 6.996439 4.582061 5.353159 4.200753 43 H 6.845469 5.663094 6.591585 8.269009 9.347199 44 H 7.142476 8.295394 3.773780 4.623095 6.596865 45 H 7.947891 6.665351 7.468871 9.248059 11.187210 46 H 5.510911 4.938981 4.308284 5.914421 9.450786 47 H 9.680910 8.464160 8.835997 10.687838 13.290741 48 H 7.818598 7.195858 6.408951 7.994767 11.886839 41 42 43 44 45 41 H 0.000000 42 H 6.136552 0.000000 43 H 10.426704 7.484598 0.000000 44 H 5.529360 4.165666 9.327997 0.000000 45 H 11.602010 9.284510 2.275479 10.377715 0.000000 46 H 8.398317 7.975418 4.768205 7.616679 4.293026 47 H 13.148813 11.235918 4.712163 11.638150 2.464149 48 H 10.446155 10.204531 6.321617 9.280048 4.957905 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891714 0.0619754 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233626225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2316 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000340 -0.000002544 -0.000001183 2 9 0.000000206 -0.000002356 -0.000000892 3 9 0.000000260 0.000001214 -0.000001037 4 8 -0.000000094 0.000001437 0.000000712 5 7 0.000000482 -0.000000946 0.000002501 6 7 -0.000000534 -0.000000514 -0.000001005 7 7 -0.000000277 0.000000359 0.000003537 8 7 -0.000000086 -0.000000835 0.000005107 9 7 -0.000000147 0.000002627 0.000001201 10 6 -0.000000051 0.000000527 -0.000000574 11 6 0.000000405 -0.000000755 -0.000001735 12 6 -0.000000228 -0.000001369 0.000000951 13 6 0.000000175 0.000000211 0.000000672 14 6 0.000000131 0.000001222 -0.000002684 15 6 0.000000090 -0.000001089 -0.000002272 16 6 0.000000157 -0.000000771 -0.000001288 17 6 -0.000000160 0.000001767 -0.000000415 18 6 0.000000559 -0.000000632 -0.000000505 19 6 0.000000115 -0.000000581 -0.000001087 20 6 0.000000327 0.000002203 -0.000000585 21 6 -0.000001372 -0.000001655 0.000002348 22 6 -0.000000194 -0.000002999 -0.000001620 23 6 -0.000000382 0.000000821 -0.000000675 24 6 0.000000125 -0.000000384 -0.000000376 25 6 0.000000020 -0.000000758 0.000003748 26 6 -0.000000232 -0.000001166 -0.000000643 27 6 0.000000280 0.000001372 0.000000039 28 6 0.000000255 -0.000000211 -0.000000398 29 6 -0.000000275 0.000002044 0.000000135 30 6 -0.000000359 0.000001125 0.000000654 31 6 0.000000285 0.000002055 0.000000631 32 1 -0.000000026 -0.000001477 -0.000002151 33 1 -0.000000074 -0.000001385 0.000001409 34 1 -0.000000035 -0.000002375 0.000000677 35 1 0.000000123 0.000001856 -0.000002345 36 1 0.000000150 0.000001366 -0.000003074 37 1 0.000000268 0.000000656 -0.000003955 38 1 -0.000000093 0.000001359 0.000001533 39 1 -0.000000079 0.000002827 0.000000017 40 1 0.000000066 -0.000001547 -0.000001385 41 1 0.000000066 0.000003312 -0.000000304 42 1 0.000000005 -0.000003191 0.000002488 43 1 0.000000132 -0.000003652 -0.000001158 44 1 -0.000000342 0.000000992 0.000005316 45 1 0.000000039 -0.000002329 -0.000000986 46 1 -0.000000023 0.000001871 0.000000035 47 1 -0.000000034 -0.000000921 -0.000000279 48 1 0.000000037 0.000003221 0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005316 RMS 0.000001511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000128 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 34 DE= -3.41D-11 DEPred=-2.86D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00283 0.00389 0.00554 0.00706 Eigenvalues --- 0.00879 0.00935 0.01209 0.01485 0.01500 Eigenvalues --- 0.01661 0.01829 0.01909 0.02092 0.02103 Eigenvalues --- 0.02148 0.02158 0.02180 0.02186 0.02189 Eigenvalues --- 0.02204 0.02206 0.02213 0.02237 0.02246 Eigenvalues --- 0.02261 0.02273 0.02281 0.02321 0.02484 Eigenvalues --- 0.02508 0.02677 0.02789 0.03061 0.03991 Eigenvalues --- 0.04868 0.05023 0.05211 0.05539 0.05632 Eigenvalues --- 0.05744 0.05885 0.06288 0.06647 0.06782 Eigenvalues --- 0.07852 0.08229 0.08365 0.09242 0.12682 Eigenvalues --- 0.14569 0.15602 0.15857 0.15957 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16010 0.16017 Eigenvalues --- 0.16025 0.16065 0.16130 0.16438 0.17519 Eigenvalues --- 0.18020 0.19851 0.20696 0.22006 0.22282 Eigenvalues --- 0.22653 0.23001 0.23497 0.23985 0.24115 Eigenvalues --- 0.24326 0.24600 0.24861 0.24999 0.25118 Eigenvalues --- 0.25392 0.25876 0.26095 0.27332 0.27978 Eigenvalues --- 0.28418 0.29368 0.29567 0.30506 0.31579 Eigenvalues --- 0.32414 0.32806 0.33826 0.34145 0.34486 Eigenvalues --- 0.34533 0.34574 0.34729 0.35043 0.35229 Eigenvalues --- 0.35323 0.35478 0.35503 0.35583 0.35613 Eigenvalues --- 0.35671 0.35826 0.36017 0.36216 0.36407 Eigenvalues --- 0.37299 0.40027 0.40608 0.42075 0.42487 Eigenvalues --- 0.43135 0.44329 0.45401 0.45648 0.46551 Eigenvalues --- 0.46644 0.46724 0.47415 0.47508 0.47849 Eigenvalues --- 0.48114 0.48517 0.49817 0.51312 0.52879 Eigenvalues --- 0.53305 0.53934 0.56582 0.58320 0.62237 Eigenvalues --- 0.64875 0.69234 1.29258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.21504422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44871 0.55129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 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1.89671 A36 1.98866 -0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 -0.00000 0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16026 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 0.00000 2.11117 A59 2.25023 -0.00000 -0.00000 -0.00000 -0.00000 2.25023 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 -0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 -0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 0.00000 2.07810 A72 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 -0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 -0.00000 0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A79 2.10366 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 -0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 -0.00000 0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D4 3.12562 0.00000 -0.00000 0.00000 -0.00000 3.12562 D5 -2.88316 -0.00000 0.00000 -0.00001 -0.00001 -2.88317 D6 -0.80422 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0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 -0.00000 0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01677 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D30 -0.91055 -0.00000 -0.00000 -0.00001 -0.00001 -0.91056 D31 1.23836 0.00000 -0.00000 -0.00001 -0.00001 1.23834 D32 -2.99444 -0.00000 -0.00000 -0.00001 -0.00001 -2.99445 D33 -2.97652 -0.00000 -0.00000 -0.00001 -0.00001 -2.97653 D34 -0.82761 -0.00000 -0.00000 -0.00001 -0.00001 -0.82762 D35 1.22277 -0.00000 -0.00000 -0.00001 -0.00001 1.22276 D36 1.18331 -0.00000 -0.00000 -0.00001 -0.00001 1.18330 D37 -2.95097 0.00000 -0.00000 -0.00001 -0.00001 -2.95098 D38 -0.90058 0.00000 -0.00000 -0.00001 -0.00001 -0.90059 D39 1.29234 0.00000 -0.00000 0.00001 0.00000 1.29235 D40 -0.78821 0.00000 -0.00000 0.00000 0.00000 -0.78821 D41 -2.89808 -0.00000 -0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00803 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 -0.00000 -0.00000 -0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 -0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13824 D88 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D89 -2.95284 0.00000 0.00004 -0.00000 0.00004 -2.95281 D90 0.18908 0.00000 0.00004 -0.00000 0.00004 0.18912 D91 0.19842 0.00000 0.00004 -0.00000 0.00004 0.19845 D92 -2.94285 0.00000 0.00004 -0.00000 0.00004 -2.94281 D93 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 -0.00000 0.00000 -0.00000 -0.00309 D96 3.13853 0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 0.00000 0.00000 -0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 -0.00000 0.00000 -3.11838 D105 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 -0.00000 0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 0.00000 -0.00000 3.13662 D109 -0.00448 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 -0.00000 -0.00000 0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 -0.00000 0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 -0.00000 0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 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 0.000027 0.000004 NO Predicted change in Energy=-2.918511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570297 2.611275 2 9 0 -3.549742 -0.898600 1.750515 3 9 0 -6.946879 -0.979048 -1.466045 4 8 0 -0.786286 0.289477 -1.237572 5 7 0 -2.181888 2.002426 0.774027 6 7 0 1.563626 -1.046309 0.241183 7 7 0 -1.975603 2.737071 -0.338062 8 7 0 -3.800791 3.472938 0.762432 9 7 0 8.679457 0.813937 -1.719934 10 6 0 -1.504199 -0.187921 -0.127180 11 6 0 -0.870561 -1.549401 0.280156 12 6 0 -1.370793 0.828626 1.032144 13 6 0 -2.977451 -0.400220 -0.488848 14 6 0 -0.778642 -2.495186 -0.919882 15 6 0 0.492555 -1.364302 0.895621 16 6 0 -3.933675 -0.750488 0.461865 17 6 0 -3.426304 -0.253491 -1.801895 18 6 0 2.660454 -0.940687 1.072215 19 6 0 -5.271357 -0.950456 0.169960 20 6 0 -4.760418 -0.446074 -2.148549 21 6 0 -3.280098 2.444273 1.407464 22 6 0 2.403995 -1.186004 2.393533 23 6 0 -5.659034 -0.791082 -1.152006 24 6 0 3.964015 -0.574782 0.486995 25 6 0 -2.969841 3.607837 -0.299337 26 6 0 5.149484 -0.668271 1.227208 27 6 0 4.019599 -0.123417 -0.837496 28 6 0 6.364290 -0.310027 0.664851 29 6 0 5.230590 0.235770 -1.410048 30 6 0 6.406780 0.144765 -0.658317 31 6 0 7.665773 0.515521 -1.247021 32 1 0 -1.528071 -1.981987 1.042070 33 1 0 -0.323299 1.131716 1.105254 34 1 0 -1.695443 0.405599 1.982865 35 1 0 -0.109857 -2.072046 -1.669946 36 1 0 -1.764805 -2.646822 -1.364738 37 1 0 -0.385490 -3.463414 -0.602745 38 1 0 -1.011315 1.229672 -1.350474 39 1 0 -2.700294 0.009830 -2.562146 40 1 0 -5.980349 -1.217476 0.943287 41 1 0 -5.107039 -0.333144 -3.168524 42 1 0 -3.647009 1.993310 2.319033 43 1 0 3.081735 -1.154223 3.233491 44 1 0 -3.091959 4.364679 -1.060508 45 1 0 5.129113 -1.036157 2.247506 46 1 0 3.099789 -0.057565 -1.406844 47 1 0 7.281040 -0.385321 1.238716 48 1 0 5.272543 0.587586 -2.434771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540703 4.239915 6.293987 0.000000 5 N 4.970711 3.352686 6.050806 2.988048 0.000000 6 N 2.561569 5.333520 8.680314 3.081091 4.858763 7 N 5.886854 4.478635 6.308366 2.866062 1.348703 8 N 7.036969 4.488840 5.889327 4.818888 2.187096 9 N 9.348560 12.826929 15.730914 9.492525 11.207193 10 C 3.803961 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124662 6.347926 2.385807 3.818241 12 C 3.567369 2.871791 6.371921 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166426 6.375274 2.802737 5.006690 15 C 1.746355 4.157871 7.814798 2.986793 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277917 17 C 6.213849 3.612620 3.610218 2.753720 3.643228 18 C 2.536359 6.247271 9.937056 4.327636 5.674425 19 C 6.522560 2.337691 2.341945 4.861527 4.316159 20 C 7.364251 4.107702 2.351698 4.143023 4.602762 21 C 5.811142 3.371230 5.781130 4.225928 1.342586 22 C 1.716544 5.995253 10.118203 5.053698 5.815429 23 C 7.468890 3.589610 1.338842 4.991854 4.858378 24 C 3.982971 7.626131 11.091682 5.127029 6.670570 25 C 7.006186 4.984591 6.182035 4.081631 2.085743 26 C 4.703887 8.717994 12.396459 6.498137 7.815818 27 C 4.970798 8.037016 11.017751 4.840152 6.750900 28 C 6.078688 9.990652 13.497242 7.423568 8.854181 29 C 6.288973 9.400542 12.238043 6.019587 7.926922 30 C 6.759037 10.296767 13.425185 7.217802 8.903242 31 C 8.193334 11.694988 14.690518 8.455087 10.162281 32 H 2.792827 2.400578 6.054751 3.302509 4.046587 33 H 3.272731 3.866326 7.412066 2.532302 2.078990 34 H 3.202507 2.278891 6.433491 3.348323 2.061013 35 H 4.394520 4.990925 6.926838 2.494252 5.183400 36 H 4.823688 3.993380 5.444780 3.097664 5.134567 37 H 3.897741 4.704104 7.068889 3.827249 5.915907 38 H 5.159535 4.537542 6.334250 0.973320 2.545760 39 H 6.413491 4.488413 4.495865 2.344382 3.920362 40 H 6.938326 2.580921 2.606896 5.831411 4.982442 41 H 8.317807 5.190555 2.588559 4.773378 5.436461 42 H 5.663624 2.948867 5.835313 4.871983 2.129250 43 H 2.453452 6.800077 11.076526 6.085743 6.612044 44 H 7.964302 5.984440 6.601537 4.685589 3.126338 45 H 4.431239 8.694161 12.634212 6.992497 8.053251 46 H 4.896681 7.408949 10.089013 3.905211 6.074198 47 H 6.782671 10.855010 14.494894 8.465761 9.770582 48 H 7.114450 9.877149 12.357469 6.183167 8.238124 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033652 2.254750 0.000000 9 N 7.611935 10.915050 12.999578 0.000000 10 C 3.206878 2.970231 4.412214 10.356034 0.000000 11 C 2.485937 4.469581 5.834615 10.039351 1.555972 12 C 3.570968 2.425989 3.601392 10.420253 1.547642 13 C 4.644541 3.296821 4.152703 11.784450 1.531779 14 C 2.988902 5.398866 6.897976 10.052165 2.545247 15 C 1.294837 4.943181 6.469115 8.866297 2.533184 16 C 5.509676 4.078848 4.236193 12.895689 2.562384 17 C 5.449966 3.631915 4.538975 12.153007 2.550188 18 C 1.380146 6.083404 7.830947 6.863177 4.398811 19 C 6.836026 4.971714 4.698937 14.188375 3.855027 20 C 6.787093 4.600595 4.975274 13.505613 3.841294 21 C 6.083259 2.198704 1.321112 12.468744 3.526669 22 C 2.314811 6.483287 7.928783 7.765424 4.756485 23 C 7.360226 5.165078 5.029912 14.439216 4.321658 24 C 2.458583 6.850412 8.760828 5.388365 5.516179 25 C 6.519629 1.322211 1.355001 12.063587 4.072533 26 C 3.738119 8.050670 9.872844 4.831491 6.807099 27 C 2.836738 6.661402 8.755115 4.834419 5.569655 28 C 4.875242 8.935572 10.846622 3.508631 7.909193 29 C 4.221009 7.702914 9.836909 3.510697 6.868963 30 C 5.067929 8.779918 10.830040 2.596129 7.935765 31 C 6.472269 9.935674 12.011091 1.157693 9.264840 32 H 3.327988 4.937060 5.916051 10.937984 2.141586 33 H 3.008470 2.718535 4.206162 9.440990 2.157512 34 H 3.970267 3.301659 3.915420 11.023431 2.200257 35 H 2.739543 5.327526 7.091284 9.251132 2.806108 36 H 4.027291 5.484962 6.791285 11.008434 2.765079 37 H 3.217711 6.406601 7.851176 10.085490 3.493784 38 H 3.787318 2.055986 4.156656 9.706720 1.936221 39 H 5.211055 3.592990 4.925144 11.439172 2.720075 40 H 7.578509 5.772200 5.175246 15.037597 4.716122 41 H 7.525455 5.219543 5.625386 13.909770 4.717131 42 H 6.380239 3.225978 2.153127 13.024820 3.915783 43 H 3.357114 7.312648 8.653665 7.729461 5.767030 44 H 7.255870 2.101734 2.149595 12.312954 4.911033 45 H 4.091226 8.449816 10.113385 5.636344 7.096440 46 H 2.460367 5.891680 8.049113 5.655991 4.780297 47 H 5.841302 9.895504 11.743934 3.485312 8.892979 48 H 4.856584 7.845514 10.043543 3.488452 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880909 3.858388 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861014 4.489591 17 C 3.542054 3.664408 1.395382 3.579562 4.885484 18 C 3.669599 4.402616 5.874947 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874263 5.824134 20 C 4.716665 4.819878 2.436325 4.643601 6.140346 21 C 4.798555 2.529156 3.432016 6.006004 5.385178 22 C 3.914222 4.490116 6.155124 4.777223 2.434981 23 C 5.055256 5.077694 2.789881 5.174561 6.508718 24 C 4.936171 5.543186 7.011897 5.306604 3.583483 25 C 5.598204 3.471860 4.012541 6.514087 6.175620 26 C 6.157453 6.692739 8.310462 6.564319 4.720317 27 C 5.215001 5.784312 7.011198 5.353055 4.121108 28 C 7.350313 7.827065 9.413145 7.635953 5.970094 29 C 6.577816 7.063572 8.284023 6.618856 5.506843 30 C 7.530645 7.988489 9.401570 7.659507 6.298418 31 C 8.914324 9.324814 10.709418 8.971038 7.718790 32 H 1.095429 2.815027 2.635603 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178867 2.634325 34 H 2.720602 1.090055 2.898664 4.204881 3.016950 35 H 2.157481 4.159945 3.523222 1.090374 2.728724 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697370 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695299 3.756876 3.746368 39 H 3.722607 3.918791 2.131554 3.558776 4.902926 40 H 5.163318 5.044050 3.425830 5.671129 6.474745 41 H 5.596465 5.740632 3.423493 5.335339 6.995429 42 H 4.941304 2.862469 3.749865 6.234156 5.516851 43 H 4.949646 5.348142 7.151089 5.826766 3.494799 44 H 6.458199 4.454804 4.800434 7.240785 7.035368 45 H 6.334822 6.870465 8.579536 6.860224 4.840758 46 H 4.564561 5.169149 6.155728 4.606664 3.715720 47 H 8.289905 8.739025 10.402949 8.606367 6.867288 48 H 7.048068 7.497434 8.533743 6.958103 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395265 4.195152 6.845474 4.125617 4.815670 22 C 6.639810 7.243176 1.368150 7.994422 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899684 7.743324 1.475005 9.248445 9.114735 25 C 4.528068 4.168440 7.366848 5.127889 4.802077 26 C 9.115716 9.104485 2.508685 10.478135 10.471450 27 C 8.083077 7.509225 2.482378 9.381941 8.883224 28 C 10.309379 10.096721 3.779164 11.663762 11.475751 29 C 9.405346 8.679559 3.761819 10.686180 10.041441 30 C 10.439411 9.907367 4.267072 11.758590 11.281675 31 C 11.792806 11.132540 5.705490 13.096804 12.495905 32 H 2.764084 3.831335 4.316127 3.979551 4.794491 33 H 4.122070 4.472019 3.633005 5.449174 5.724044 34 H 2.942730 4.213631 4.649259 4.232336 5.214211 35 H 4.573042 3.784623 4.058823 5.593237 4.949804 36 H 3.411240 2.946136 5.332218 4.186749 3.798862 37 H 4.591620 4.581279 4.295046 5.548308 5.534785 38 H 3.968097 2.869796 4.905279 5.021218 4.183398 39 H 3.353201 1.083702 6.545967 3.872585 2.150122 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325610 4.698816 7.067317 3.990336 5.210524 43 H 7.553866 8.277742 2.212282 8.899488 9.537672 44 H 5.402874 4.689236 8.110836 5.874903 5.206816 45 H 9.241442 9.497651 2.735818 10.606286 10.838649 46 H 7.310392 6.540975 2.668080 8.565025 7.904678 47 H 11.247519 11.131484 4.656820 12.610484 12.508956 48 H 9.743479 8.762299 4.632232 10.969230 10.090128 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762116 8.816986 0.000000 24 C 7.901844 2.538138 9.764024 0.000000 25 C 2.088853 7.688341 5.225829 8.135784 0.000000 26 C 8.987674 3.027552 11.067962 1.400711 9.302627 27 C 8.057200 3.765477 9.706731 1.400391 7.941294 28 C 10.057429 4.409038 12.169334 2.421374 10.168841 29 C 9.232967 4.947557 10.940974 2.420740 8.935972 30 C 10.168127 5.206441 12.112118 2.792237 10.002138 31 C 11.427094 6.620811 13.389052 4.230673 11.116511 32 H 4.774400 4.233342 4.826705 5.696608 5.926568 33 H 3.249123 3.803896 6.104297 4.655689 3.886932 34 H 2.645451 4.416700 5.193218 5.935338 4.133626 35 H 6.318071 4.859669 5.718609 4.846713 6.505317 36 H 5.991700 5.799783 4.319033 6.367232 6.458169 37 H 6.878987 4.684603 5.937449 5.333846 7.534820 38 H 3.772116 5.614038 5.071896 5.602344 3.255208 39 H 4.692600 7.214052 3.374032 7.352009 4.258946 40 H 4.573317 8.508903 2.162246 9.975552 5.821591 41 H 5.656096 9.385067 2.140268 9.782905 5.322704 42 H 1.081180 6.835805 4.883564 8.238880 3.149780 43 H 7.533689 1.079755 9.785985 2.942348 8.472288 44 H 3.132769 8.540843 5.760219 8.750989 1.080327 45 H 9.139688 2.733138 11.313746 2.160954 9.677094 46 H 7.408272 4.024969 8.793177 2.145000 7.176501 47 H 10.934932 5.075457 13.165322 3.406412 11.108172 48 H 9.558124 5.889543 11.092591 3.405886 9.034317 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808073 6.145217 8.076330 7.524017 8.389055 33 H 5.762480 4.920406 6.855394 6.162398 7.026963 34 H 6.969737 6.394998 8.198084 7.714314 8.525837 35 H 6.166421 4.641394 7.104264 5.823568 6.957313 36 H 7.644621 6.332842 8.698392 7.566171 8.664109 37 H 6.465097 5.533127 7.557128 6.773187 7.691357 38 H 6.942771 5.234892 7.799472 6.320821 7.528894 39 H 8.742885 6.938958 9.627175 8.017313 9.304922 40 H 11.146991 10.216023 12.381079 11.547089 12.564307 41 H 11.163827 9.421953 12.094904 10.501547 11.793963 42 H 9.254965 8.556932 10.405180 9.788093 10.647084 43 H 2.921798 4.302916 4.252734 5.302086 5.281048 44 H 9.923991 8.412312 10.688797 9.297037 10.401705 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350938 3.339253 0.000000 34 H 9.903364 2.571706 1.783319 0.000000 35 H 8.205779 3.061775 4.243981 4.689971 0.000000 36 H 9.947365 2.508142 4.738792 4.530842 1.778305 37 H 9.003880 2.491091 4.902687 4.834316 1.775048 38 H 8.707042 4.038076 2.552167 3.501182 3.437446 39 H 10.461387 4.281567 4.512046 4.671561 3.441016 40 H 13.929013 4.518519 6.127573 4.698459 6.482434 41 H 12.944387 5.766871 6.579906 6.222663 5.499213 42 H 11.953227 4.682255 3.641792 2.538197 6.704514 43 H 6.623930 5.170863 4.620516 5.178662 5.922191 44 H 11.427143 6.866349 4.775778 5.185238 7.120097 45 H 4.588472 6.831234 5.977726 6.980205 6.623164 46 H 4.604583 5.578321 4.409371 5.890577 3.798577 47 H 2.671783 8.954800 7.755333 9.041934 8.119774 48 H 2.672732 8.058503 6.643891 8.252361 6.052175 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793309 0.000000 39 H 3.060510 4.610964 2.410149 0.000000 40 H 5.014062 6.223897 5.995096 4.955109 0.000000 41 H 4.447165 6.218910 4.745804 2.505543 4.295545 42 H 6.216405 6.996436 4.582063 5.353165 4.200751 43 H 6.845474 5.663101 6.591567 8.268996 9.347214 44 H 7.142481 8.295394 3.773781 4.623098 6.596852 45 H 7.947871 6.665309 7.468888 9.248051 11.187225 46 H 5.510925 4.938983 4.308287 5.914409 9.450790 47 H 9.680892 8.464120 8.836021 10.687831 13.290757 48 H 7.818607 7.195850 6.408966 7.994758 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136559 0.000000 43 H 10.426696 7.484597 0.000000 44 H 5.529360 4.165666 9.327980 0.000000 45 H 11.602000 9.284562 2.275491 10.377765 0.000000 46 H 8.398303 7.975433 4.768196 7.616688 4.293026 47 H 13.148802 11.235979 4.712166 11.638215 2.464151 48 H 10.446141 10.204563 6.321608 9.280082 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230138320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2305 2041. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000003033 -0.000001574 2 9 0.000000088 -0.000002333 -0.000000964 3 9 0.000000070 0.000001197 -0.000001041 4 8 -0.000000063 0.000001399 0.000000510 5 7 0.000000077 -0.000000870 0.000002534 6 7 -0.000000211 -0.000000163 -0.000000944 7 7 -0.000000361 0.000000202 0.000003442 8 7 -0.000000347 -0.000000997 0.000004408 9 7 -0.000000100 0.000002658 0.000001159 10 6 -0.000000031 0.000000053 -0.000000168 11 6 0.000000241 -0.000000547 -0.000001668 12 6 -0.000000302 -0.000001300 0.000001016 13 6 0.000000123 0.000000332 -0.000000252 14 6 0.000000203 0.000001097 -0.000002752 15 6 0.000000329 -0.000001025 -0.000001790 16 6 0.000000039 -0.000000878 -0.000000781 17 6 -0.000000029 0.000001817 -0.000000246 18 6 -0.000000004 -0.000000968 -0.000001164 19 6 0.000000032 -0.000000603 -0.000001014 20 6 0.000000077 0.000002164 -0.000000408 21 6 -0.000000351 -0.000002148 0.000002876 22 6 0.000000088 -0.000002775 -0.000001244 23 6 0.000000071 0.000000921 -0.000000949 24 6 0.000000089 -0.000000298 -0.000000474 25 6 -0.000000037 -0.000000052 0.000003989 26 6 -0.000000069 -0.000001094 -0.000000597 27 6 -0.000000042 0.000001182 0.000000110 28 6 0.000000068 -0.000000300 -0.000000072 29 6 -0.000000142 0.000002031 0.000000233 30 6 -0.000000180 0.000001178 0.000000457 31 6 0.000000269 0.000002074 0.000000647 32 1 0.000000082 -0.000001411 -0.000002223 33 1 -0.000000129 -0.000001354 0.000001394 34 1 -0.000000005 -0.000002441 0.000000637 35 1 0.000000130 0.000001894 -0.000002301 36 1 0.000000180 0.000001441 -0.000003005 37 1 0.000000246 0.000000685 -0.000003947 38 1 -0.000000048 0.000001440 0.000001557 39 1 -0.000000039 0.000002763 0.000000110 40 1 0.000000060 -0.000001561 -0.000001343 41 1 0.000000056 0.000003313 -0.000000270 42 1 -0.000000107 -0.000003005 0.000002495 43 1 0.000000100 -0.000003619 -0.000001141 44 1 -0.000000344 0.000001030 0.000005224 45 1 0.000000053 -0.000002232 -0.000001076 46 1 0.000000036 0.000001810 0.000000058 47 1 0.000000029 -0.000000869 -0.000000275 48 1 0.000000007 0.000003193 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005224 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000078 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 DE= 2.73D-11 DEPred=-2.92D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00004 0.00332 0.00399 0.00604 0.00837 Eigenvalues --- 0.00923 0.00953 0.01349 0.01491 0.01508 Eigenvalues --- 0.01674 0.01829 0.01913 0.02095 0.02105 Eigenvalues --- 0.02148 0.02157 0.02185 0.02187 0.02190 Eigenvalues --- 0.02204 0.02207 0.02214 0.02237 0.02249 Eigenvalues --- 0.02263 0.02273 0.02281 0.02324 0.02495 Eigenvalues --- 0.02514 0.02670 0.02855 0.03062 0.03999 Eigenvalues --- 0.04868 0.05063 0.05209 0.05538 0.05640 Eigenvalues --- 0.05746 0.05885 0.06654 0.06748 0.07210 Eigenvalues --- 0.07990 0.08311 0.08738 0.09269 0.12712 Eigenvalues --- 0.14584 0.15890 0.15915 0.15991 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16029 Eigenvalues --- 0.16058 0.16107 0.16142 0.16474 0.17587 Eigenvalues --- 0.18245 0.20152 0.20729 0.22018 0.22348 Eigenvalues --- 0.22687 0.23409 0.23582 0.24037 0.24183 Eigenvalues --- 0.24399 0.24725 0.24916 0.25000 0.25230 Eigenvalues --- 0.25438 0.25940 0.26356 0.27690 0.28075 Eigenvalues --- 0.28849 0.29381 0.30159 0.31272 0.31598 Eigenvalues --- 0.32899 0.33671 0.34120 0.34398 0.34548 Eigenvalues --- 0.34573 0.34751 0.34878 0.35170 0.35288 Eigenvalues --- 0.35470 0.35482 0.35512 0.35617 0.35671 Eigenvalues --- 0.35693 0.35847 0.36084 0.36225 0.36527 Eigenvalues --- 0.37435 0.40028 0.41516 0.42098 0.42560 Eigenvalues --- 0.43195 0.44375 0.45924 0.46188 0.46601 Eigenvalues --- 0.46708 0.46983 0.47522 0.47776 0.47889 Eigenvalues --- 0.48866 0.49809 0.50722 0.51624 0.52916 Eigenvalues --- 0.53532 0.54733 0.56625 0.59991 0.62462 Eigenvalues --- 0.66258 1.10498 1.30603 Eigenvalue 1 is 4.27D-05 Eigenvector: D92 D91 D90 D89 D65 1 0.42868 0.42312 0.41811 0.41254 -0.17927 D63 D67 D66 D64 D68 1 -0.17623 -0.17551 -0.15828 -0.15524 -0.15451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.00107892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45418 0.54582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 0.00000 -0.00000 0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 0.00000 1.89671 A36 1.98866 0.00000 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Maximum Force 0.000000 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=-2.623669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570327 2.611267 2 9 0 -3.549738 -0.898597 1.750519 3 9 0 -6.946887 -0.979033 -1.466029 4 8 0 -0.786288 0.289468 -1.237580 5 7 0 -2.181875 2.002425 0.774023 6 7 0 1.563623 -1.046312 0.241181 7 7 0 -1.975589 2.737069 -0.338067 8 7 0 -3.800775 3.472940 0.762427 9 7 0 8.679450 0.813965 -1.719924 10 6 0 -1.504198 -0.187926 -0.127184 11 6 0 -0.870563 -1.549408 0.280150 12 6 0 -1.370785 0.828621 1.032138 13 6 0 -2.977453 -0.400220 -0.488847 14 6 0 -0.778645 -2.495191 -0.919890 15 6 0 0.492553 -1.364313 0.895617 16 6 0 -3.933675 -0.750485 0.461870 17 6 0 -3.426310 -0.253491 -1.801892 18 6 0 2.660451 -0.940696 1.072213 19 6 0 -5.271358 -0.950447 0.169970 20 6 0 -4.760426 -0.446068 -2.148541 21 6 0 -3.280084 2.444275 1.407460 22 6 0 2.403993 -1.186027 2.393530 23 6 0 -5.659039 -0.791072 -1.151995 24 6 0 3.964011 -0.574783 0.486996 25 6 0 -2.969826 3.607837 -0.299342 26 6 0 5.149477 -0.668251 1.227217 27 6 0 4.019597 -0.123432 -0.837499 28 6 0 6.364283 -0.309999 0.664862 29 6 0 5.230588 0.235762 -1.410049 30 6 0 6.406775 0.144779 -0.658311 31 6 0 7.665767 0.515542 -1.247013 32 1 0 -1.528074 -1.981994 1.042063 33 1 0 -0.323289 1.131707 1.105244 34 1 0 -1.695433 0.405596 1.982861 35 1 0 -0.109856 -2.072052 -1.669950 36 1 0 -1.764807 -2.646821 -1.364749 37 1 0 -0.385499 -3.463421 -0.602753 38 1 0 -1.011312 1.229665 -1.350480 39 1 0 -2.700301 0.009826 -2.562146 40 1 0 -5.980349 -1.217464 0.943299 41 1 0 -5.107050 -0.333137 -3.168515 42 1 0 -3.646995 1.993313 2.319030 43 1 0 3.081733 -1.154255 3.233488 44 1 0 -3.091942 4.364679 -1.060514 45 1 0 5.129105 -1.036124 2.247519 46 1 0 3.099790 -0.057596 -1.406852 47 1 0 7.281031 -0.385277 1.238733 48 1 0 5.272541 0.587567 -2.434776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540713 4.239916 6.293986 0.000000 5 N 4.970723 3.352688 6.050806 2.988048 0.000000 6 N 2.561569 5.333515 8.680315 3.081091 4.858752 7 N 5.886866 4.478638 6.308369 2.866062 1.348703 8 N 7.036981 4.488840 5.889321 4.818885 2.187096 9 N 9.348561 12.826919 15.730915 9.492520 11.207166 10 C 3.803967 2.866191 5.660496 1.405802 2.463546 11 C 2.836440 3.124663 6.347928 2.385806 3.818241 12 C 3.567380 2.871792 6.371920 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828513 14 C 3.955590 4.166431 6.375281 2.802733 5.006690 15 C 1.746354 4.157868 7.814799 2.986797 4.301427 16 C 5.213865 1.352761 3.584477 3.725007 3.277919 17 C 6.213851 3.612620 3.610218 2.753719 3.643228 18 C 2.536359 6.247265 9.937056 4.327639 5.674416 19 C 6.522558 2.337691 2.341945 4.861527 4.316160 20 C 7.364251 4.107702 2.351698 4.143022 4.602762 21 C 5.811153 3.371230 5.781126 4.225926 1.342586 22 C 1.716544 5.995247 10.118201 5.053706 5.815429 23 C 7.468889 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626124 11.091682 5.127030 6.670555 25 C 7.006198 4.984593 6.182034 4.081629 2.085744 26 C 4.703887 8.717984 12.396458 6.498135 7.815793 27 C 4.970799 8.037011 11.017753 4.840153 6.750891 28 C 6.078688 9.990641 13.497242 7.423565 8.854154 29 C 6.288974 9.400536 12.238045 6.019587 7.926908 30 C 6.759037 10.296758 13.425186 7.217800 8.903220 31 C 8.193334 11.694979 14.690520 8.455083 10.162256 32 H 2.792825 2.400580 6.054749 3.302508 4.046590 33 H 3.272747 3.866327 7.412065 2.532303 2.078990 34 H 3.202515 2.278892 6.433491 3.348323 2.061013 35 H 4.394514 4.990930 6.926851 2.494250 5.183399 36 H 4.823684 3.993389 5.444788 3.097655 5.134566 37 H 3.897733 4.704107 7.068893 3.827247 5.915907 38 H 5.159545 4.537543 6.334252 0.973320 2.545759 39 H 6.413494 4.488413 4.495865 2.344380 3.920362 40 H 6.938322 2.580920 2.606896 5.831410 4.982443 41 H 8.317808 5.190555 2.588559 4.773378 5.436461 42 H 5.663634 2.948866 5.835306 4.871982 2.129250 43 H 2.453452 6.800071 11.076524 6.085751 6.612047 44 H 7.964315 5.984443 6.601537 4.685588 3.126338 45 H 4.431238 8.694150 12.634211 6.992495 8.053223 46 H 4.896682 7.408947 10.089017 3.905215 6.074198 47 H 6.782671 10.854997 14.494893 8.465757 9.770551 48 H 7.114451 9.877144 12.357472 6.183167 8.238114 6 7 8 9 10 6 N 0.000000 7 N 5.213015 0.000000 8 N 7.033641 2.254750 0.000000 9 N 7.611935 10.915022 12.999547 0.000000 10 C 3.206875 2.970232 4.412212 10.356027 0.000000 11 C 2.485937 4.469582 5.834614 10.039351 1.555971 12 C 3.570957 2.425989 3.601392 10.420234 1.547642 13 C 4.644539 3.296825 4.152700 11.784446 1.531780 14 C 2.988905 5.398865 6.897975 10.052170 2.545247 15 C 1.294837 4.943181 6.469113 8.866297 2.533184 16 C 5.509673 4.078852 4.236191 12.895683 2.562384 17 C 5.449967 3.631918 4.538970 12.153008 2.550188 18 C 1.380146 6.083396 7.830938 6.863178 4.398809 19 C 6.836025 4.971717 4.698933 14.188372 3.855027 20 C 6.787095 4.600597 4.975268 13.505616 3.841294 21 C 6.083248 2.198704 1.321113 12.468716 3.526668 22 C 2.314811 6.483290 7.928784 7.765425 4.756486 23 C 7.360226 5.165081 5.029907 14.439215 4.321658 24 C 2.458582 6.850397 8.760812 5.388365 5.516175 25 C 6.519618 1.322211 1.355001 12.063556 4.072532 26 C 3.738121 8.050645 9.872816 4.831491 6.807093 27 C 2.836735 6.661393 8.755106 4.834419 5.569652 28 C 4.875243 8.935544 10.846592 3.508632 7.909187 29 C 4.221007 7.702900 9.836894 3.510696 6.868959 30 C 5.067928 8.779894 10.830015 2.596129 7.935759 31 C 6.472269 9.935648 12.011063 1.157693 9.264834 32 H 3.327988 4.937063 5.916052 10.937984 2.141585 33 H 3.008456 2.718534 4.206163 9.440966 2.157512 34 H 3.970256 3.301660 3.915421 11.023410 2.200257 35 H 2.739543 5.327525 7.091282 9.251135 2.806109 36 H 4.027293 5.484959 6.791282 11.008437 2.765076 37 H 3.217720 6.406600 7.851175 10.085504 3.493783 38 H 3.787313 2.055986 4.156653 9.706706 1.936222 39 H 5.211057 3.592992 4.925139 11.439174 2.720075 40 H 7.578508 5.772204 5.175244 15.037591 4.716122 41 H 7.525458 5.219546 5.625379 13.909775 4.717131 42 H 6.380229 3.225978 2.153127 13.024794 3.915782 43 H 3.357114 7.312654 8.653669 7.729464 5.767033 44 H 7.255861 2.101734 2.149595 12.312922 4.911033 45 H 4.091230 8.449788 10.113353 5.636344 7.096434 46 H 2.460362 5.891683 8.049115 5.655991 4.780297 47 H 5.841304 9.895471 11.743897 3.485313 8.892971 48 H 4.856581 7.845504 10.043533 3.488452 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507032 2.880907 3.858388 2.488150 0.000000 16 C 3.170797 3.063852 1.393165 3.861020 4.489590 17 C 3.542054 3.664407 1.395382 3.579564 4.885486 18 C 3.669598 4.402607 5.874946 4.267588 2.215947 19 C 4.442735 4.372973 2.449243 4.874269 5.824133 20 C 4.716666 4.819878 2.436325 4.643606 6.140347 21 C 4.798554 2.529156 3.432014 6.006004 5.385176 22 C 3.914222 4.490116 6.155124 4.777221 2.434981 23 C 5.055257 5.077694 2.789881 5.174567 6.508718 24 C 4.936171 5.543173 7.011894 5.306607 3.583483 25 C 5.598204 3.471860 4.012542 6.514085 6.175619 26 C 6.157455 6.692720 8.310458 6.564329 4.720318 27 C 5.214999 5.784303 7.011197 5.353052 4.121106 28 C 7.350315 7.827044 9.413140 7.635962 5.970095 29 C 6.577814 7.063560 8.284022 6.618855 5.506842 30 C 7.530645 7.988472 9.401567 7.659512 6.298418 31 C 8.914324 9.324795 10.709415 8.971043 7.718790 32 H 1.095428 2.815030 2.635601 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178864 2.634323 34 H 2.720602 1.090055 2.898664 4.204882 3.016946 35 H 2.157480 4.159943 3.523228 1.090374 2.728722 36 H 2.170180 4.240167 2.699060 1.092432 3.442347 37 H 2.162927 4.697370 4.014275 1.092066 2.724398 38 H 3.225215 2.442729 2.695301 3.756873 3.746369 39 H 3.722607 3.918791 2.131554 3.558775 4.902928 40 H 5.163320 5.044050 3.425831 5.671136 6.474743 41 H 5.596466 5.740632 3.423493 5.335343 6.995431 42 H 4.941304 2.862470 3.749862 6.234156 5.516849 43 H 4.949645 5.348144 7.151089 5.826763 3.494799 44 H 6.458199 4.454804 4.800435 7.240783 7.035368 45 H 6.334826 6.870443 8.579531 6.860238 4.840761 46 H 4.564557 5.169148 6.155729 4.606654 3.715718 47 H 8.289907 8.739001 10.402944 8.606379 6.867290 48 H 7.048064 7.497425 8.533743 6.958098 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395263 4.195148 6.845464 4.125614 4.815666 22 C 6.639807 7.243178 1.368150 7.994419 8.515095 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899680 7.743325 1.475005 9.248442 9.114737 25 C 4.528069 4.168439 7.366840 5.127890 4.802075 26 C 9.115710 9.104485 2.508686 10.478131 10.471451 27 C 8.083074 7.509228 2.482378 9.381940 8.883228 28 C 10.309373 10.096721 3.779164 11.663757 11.475753 29 C 9.405343 8.679561 3.761819 10.686179 10.041445 30 C 10.439406 9.907368 4.267073 11.758586 11.281678 31 C 11.792801 11.132541 5.705491 13.096800 12.495908 32 H 2.764083 3.831332 4.316127 3.979549 4.794489 33 H 4.122070 4.472019 3.632994 5.449174 5.724044 34 H 2.942730 4.213631 4.649248 4.232336 5.214211 35 H 4.573050 3.784632 4.058821 5.593246 4.949815 36 H 3.411248 2.946135 5.332219 4.186758 3.798865 37 H 4.591623 4.581279 4.295052 5.548312 5.534787 38 H 3.968099 2.869798 4.905278 5.021220 4.183401 39 H 3.353201 1.083702 6.545970 3.872586 2.150122 40 H 2.153769 3.871490 8.646192 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325606 4.698812 7.067308 3.990331 5.210518 43 H 7.553863 8.277744 2.212282 8.899484 9.537674 44 H 5.402875 4.689236 8.110829 5.874905 5.206815 45 H 9.241435 9.497651 2.735819 10.606281 10.838650 46 H 7.310393 6.540979 2.668080 8.565026 7.904683 47 H 11.247512 11.131483 4.656820 12.610478 12.508957 48 H 9.743477 8.762302 4.632232 10.969230 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816169 0.000000 23 C 4.762112 8.816985 0.000000 24 C 7.901827 2.538138 9.764024 0.000000 25 C 2.088854 7.688343 5.225828 8.135769 0.000000 26 C 8.987647 3.027551 11.067961 1.400712 9.302601 27 C 8.057190 3.765479 9.706732 1.400391 7.941285 28 C 10.057400 4.409038 12.169333 2.421374 10.168811 29 C 9.232953 4.947558 10.940976 2.420740 8.935958 30 C 10.168103 5.206442 12.112118 2.792238 10.002113 31 C 11.427068 6.620812 13.389052 4.230673 11.116483 32 H 4.774402 4.233341 4.826703 5.696608 5.926569 33 H 3.249124 3.803898 6.104297 4.655672 3.886932 34 H 2.645452 4.416697 5.193217 5.935323 4.133627 35 H 6.318070 4.859666 5.718620 4.846713 6.505315 36 H 5.991699 5.799782 4.319040 6.367233 6.458165 37 H 6.878987 4.684603 5.937453 5.333856 7.534819 38 H 3.772113 5.614043 5.071897 5.602337 3.255207 39 H 4.692596 7.214056 3.374032 7.352013 4.258944 40 H 4.573314 8.508898 2.162247 9.975547 5.821592 41 H 5.656092 9.385070 2.140268 9.782909 5.322702 42 H 1.081180 6.835804 4.883558 8.238864 3.149780 43 H 7.533691 1.079755 9.785983 2.942349 8.472294 44 H 3.132770 8.540847 5.760219 8.750974 1.080327 45 H 9.139657 2.733135 11.313744 2.160954 9.677064 46 H 7.408272 4.024972 8.793180 2.145000 7.176504 47 H 10.934897 5.075456 13.165320 3.406412 11.108136 48 H 9.558114 5.889545 11.092593 3.405886 9.034308 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456614 1.438436 32 H 6.808076 6.145215 8.076332 7.524015 8.389056 33 H 5.762456 4.920395 6.855368 6.162382 7.026941 34 H 6.969716 6.394988 8.198062 7.714301 8.525819 35 H 6.166427 4.641388 7.104270 5.823564 6.957315 36 H 7.644629 6.332837 8.698400 7.566168 8.664112 37 H 6.465116 5.533128 7.557147 6.773191 7.691370 38 H 6.942760 5.234889 7.799459 6.320815 7.528883 39 H 8.742887 6.938962 9.627177 8.017317 9.304925 40 H 11.146985 10.216021 12.381072 11.547087 12.564302 41 H 11.163831 9.421959 12.094908 10.501553 11.793968 42 H 9.254940 8.556923 10.405153 9.788079 10.647062 43 H 2.921796 4.302920 4.252733 5.302090 5.281050 44 H 9.923965 8.412304 10.688766 9.297022 10.401680 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150900 3.396677 47 H 2.150285 3.875081 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350915 3.339256 0.000000 34 H 9.903345 2.571711 1.783319 0.000000 35 H 8.205781 3.061775 4.243975 4.689970 0.000000 36 H 9.947368 2.508143 4.738788 4.530845 1.778305 37 H 9.003894 2.491089 4.902686 4.834318 1.775048 38 H 8.707030 4.038076 2.552166 3.501181 3.437443 39 H 10.461390 4.281564 4.512045 4.671561 3.441022 40 H 13.929008 4.518519 6.127574 4.698459 6.482444 41 H 12.944392 5.766868 6.579906 6.222663 5.499224 42 H 11.953203 4.682258 3.641794 2.538198 6.704514 43 H 6.623932 5.170862 4.620521 5.178660 5.922187 44 H 11.427114 6.866351 4.775778 5.185239 7.120095 45 H 4.588472 6.831239 5.977699 6.980181 6.623174 46 H 4.604583 5.578317 4.409369 5.890574 3.798564 47 H 2.671784 8.954804 7.755304 9.041909 8.119782 48 H 2.672732 8.058500 6.643880 8.252351 6.052168 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949063 4.793307 0.000000 39 H 3.060503 4.610963 2.410151 0.000000 40 H 5.014074 6.223902 5.995097 4.955109 0.000000 41 H 4.447167 6.218912 4.745806 2.505544 4.295545 42 H 6.216406 6.996437 4.582062 5.353161 4.200746 43 H 6.845472 5.663099 6.591574 8.269001 9.347207 44 H 7.142476 8.295392 3.773780 4.623097 6.596854 45 H 7.947884 6.665335 7.468876 9.248053 11.187218 46 H 5.510913 4.938974 4.308291 5.914415 9.450790 47 H 9.680903 8.464143 8.836006 10.687833 13.290749 48 H 7.818599 7.195848 6.408962 7.994762 11.886844 41 42 43 44 45 41 H 0.000000 42 H 6.136553 0.000000 43 H 10.426699 7.484598 0.000000 44 H 5.529358 4.165666 9.327987 0.000000 45 H 11.602004 9.284532 2.275483 10.377734 0.000000 46 H 8.398310 7.975433 4.768201 7.616692 4.293026 47 H 13.148806 11.235946 4.712163 11.638178 2.464150 48 H 10.446147 10.204554 6.321613 9.280072 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232684160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000281 -0.000002664 -0.000001422 2 9 0.000000159 -0.000002338 -0.000000936 3 9 0.000000176 0.000001200 -0.000001055 4 8 -0.000000006 0.000001454 0.000000652 5 7 0.000000196 -0.000000904 0.000002591 6 7 -0.000000239 -0.000000233 -0.000001152 7 7 -0.000000328 0.000000174 0.000003219 8 7 -0.000000259 -0.000001218 0.000004660 9 7 -0.000000070 0.000002621 0.000001151 10 6 -0.000000090 0.000000277 -0.000000395 11 6 0.000000236 -0.000000588 -0.000001729 12 6 -0.000000180 -0.000001467 0.000000950 13 6 0.000000119 0.000000276 0.000000279 14 6 0.000000152 0.000001127 -0.000002761 15 6 -0.000000016 -0.000001222 -0.000001817 16 6 0.000000083 -0.000000817 -0.000001113 17 6 -0.000000038 0.000001832 -0.000000276 18 6 0.000000400 -0.000000888 -0.000000646 19 6 0.000000113 -0.000000597 -0.000001045 20 6 0.000000182 0.000002189 -0.000000541 21 6 -0.000000915 -0.000001715 0.000002671 22 6 -0.000000124 -0.000002872 -0.000001441 23 6 -0.000000219 0.000000825 -0.000000696 24 6 0.000000053 -0.000000315 -0.000000482 25 6 0.000000074 -0.000000166 0.000004153 26 6 -0.000000120 -0.000001148 -0.000000596 27 6 0.000000185 0.000001319 0.000000051 28 6 0.000000208 -0.000000251 -0.000000323 29 6 -0.000000142 0.000002055 0.000000249 30 6 -0.000000238 0.000001169 0.000000492 31 6 0.000000094 0.000002036 0.000000730 32 1 0.000000075 -0.000001424 -0.000002187 33 1 -0.000000085 -0.000001359 0.000001409 34 1 -0.000000025 -0.000002414 0.000000636 35 1 0.000000127 0.000001870 -0.000002314 36 1 0.000000180 0.000001402 -0.000003027 37 1 0.000000270 0.000000641 -0.000003937 38 1 -0.000000084 0.000001430 0.000001538 39 1 -0.000000053 0.000002808 0.000000047 40 1 0.000000073 -0.000001561 -0.000001385 41 1 0.000000050 0.000003313 -0.000000320 42 1 -0.000000027 -0.000003079 0.000002445 43 1 0.000000078 -0.000003629 -0.000001194 44 1 -0.000000328 0.000001005 0.000005238 45 1 0.000000052 -0.000002295 -0.000001033 46 1 -0.000000022 0.000001864 0.000000047 47 1 -0.000000017 -0.000000929 -0.000000288 48 1 0.000000009 0.000003205 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005238 RMS 0.000001493 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 0.000000077 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 36 DE= -2.50D-11 DEPred=-2.62D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00014 0.00280 0.00373 0.00507 0.00656 Eigenvalues --- 0.00841 0.00927 0.01142 0.01488 0.01496 Eigenvalues --- 0.01660 0.01829 0.01907 0.02093 0.02101 Eigenvalues --- 0.02148 0.02158 0.02169 0.02186 0.02189 Eigenvalues --- 0.02203 0.02206 0.02213 0.02237 0.02248 Eigenvalues --- 0.02260 0.02273 0.02281 0.02327 0.02484 Eigenvalues --- 0.02504 0.02682 0.02796 0.03126 0.03992 Eigenvalues --- 0.04842 0.04877 0.05207 0.05545 0.05624 Eigenvalues --- 0.05740 0.05886 0.06210 0.06703 0.06762 Eigenvalues --- 0.07833 0.08279 0.08372 0.09237 0.12640 Eigenvalues --- 0.14583 0.15123 0.15831 0.15962 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16009 0.16015 Eigenvalues --- 0.16030 0.16060 0.16128 0.16401 0.17472 Eigenvalues --- 0.18156 0.19956 0.20710 0.21999 0.22250 Eigenvalues --- 0.22584 0.23002 0.23514 0.23914 0.24119 Eigenvalues --- 0.24232 0.24561 0.24789 0.24974 0.25009 Eigenvalues --- 0.25362 0.25839 0.26154 0.27355 0.28118 Eigenvalues --- 0.28501 0.29163 0.29432 0.30505 0.31617 Eigenvalues --- 0.32479 0.32771 0.33864 0.34155 0.34445 Eigenvalues --- 0.34528 0.34575 0.34713 0.35068 0.35150 Eigenvalues --- 0.35257 0.35479 0.35503 0.35585 0.35613 Eigenvalues --- 0.35673 0.35817 0.36018 0.36236 0.36480 Eigenvalues --- 0.37307 0.40115 0.40593 0.42052 0.42321 Eigenvalues --- 0.43101 0.43916 0.44732 0.45586 0.46521 Eigenvalues --- 0.46618 0.46769 0.47131 0.47515 0.47639 Eigenvalues --- 0.47915 0.48582 0.49826 0.51354 0.52855 Eigenvalues --- 0.53394 0.53951 0.56648 0.59021 0.62662 Eigenvalues --- 0.64570 0.72225 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.10132054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75900 0.24100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.305607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570309 2.611270 2 9 0 -3.549739 -0.898603 1.750516 3 9 0 -6.946884 -0.979042 -1.466037 4 8 0 -0.786288 0.289474 -1.237576 5 7 0 -2.181882 2.002425 0.774026 6 7 0 1.563624 -1.046311 0.241181 7 7 0 -1.975596 2.737070 -0.338062 8 7 0 -3.800781 3.472942 0.762434 9 7 0 8.679455 0.813949 -1.719928 10 6 0 -1.504199 -0.187924 -0.127182 11 6 0 -0.870562 -1.549405 0.280151 12 6 0 -1.370790 0.828622 1.032142 13 6 0 -2.977453 -0.400220 -0.488848 14 6 0 -0.778643 -2.495188 -0.919889 15 6 0 0.492554 -1.364308 0.895618 16 6 0 -3.933675 -0.750489 0.461867 17 6 0 -3.426308 -0.253489 -1.801894 18 6 0 2.660452 -0.940691 1.072213 19 6 0 -5.271358 -0.950455 0.169964 20 6 0 -4.760423 -0.446069 -2.148545 21 6 0 -3.280091 2.444275 1.407465 22 6 0 2.403993 -1.186015 2.393531 23 6 0 -5.659037 -0.791078 -1.152001 24 6 0 3.964013 -0.574783 0.486995 25 6 0 -2.969832 3.607839 -0.299336 26 6 0 5.149479 -0.668253 1.227215 27 6 0 4.019600 -0.123433 -0.837501 28 6 0 6.364285 -0.310006 0.664859 29 6 0 5.230591 0.235757 -1.410052 30 6 0 6.406778 0.144771 -0.658314 31 6 0 7.665771 0.515530 -1.247017 32 1 0 -1.528072 -1.981992 1.042064 33 1 0 -0.323295 1.131710 1.105250 34 1 0 -1.695440 0.405596 1.982863 35 1 0 -0.109858 -2.072046 -1.669951 36 1 0 -1.764806 -2.646821 -1.364746 37 1 0 -0.385492 -3.463416 -0.602753 38 1 0 -1.011313 1.229670 -1.350475 39 1 0 -2.700299 0.009832 -2.562146 40 1 0 -5.980348 -1.217475 0.943293 41 1 0 -5.107046 -0.333137 -3.168519 42 1 0 -3.647002 1.993312 2.319034 43 1 0 3.081733 -1.154238 3.233489 44 1 0 -3.091947 4.364682 -1.060506 45 1 0 5.129107 -1.036125 2.247518 46 1 0 3.099792 -0.057595 -1.406854 47 1 0 7.281034 -0.385285 1.238730 48 1 0 5.272545 0.587560 -2.434779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540706 4.239915 6.293987 0.000000 5 N 4.970713 3.352690 6.050807 2.988047 0.000000 6 N 2.561569 5.333516 8.680315 3.081092 4.858758 7 N 5.886856 4.478639 6.308369 2.866061 1.348703 8 N 7.036971 4.488846 5.889330 4.818887 2.187096 9 N 9.348560 12.826925 15.730916 9.492524 11.207182 10 C 3.803962 2.866191 5.660496 1.405802 2.463546 11 C 2.836441 3.124661 6.347927 2.385807 3.818241 12 C 3.567372 2.871792 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828513 14 C 3.955595 4.166427 6.375278 2.802735 5.006690 15 C 1.746355 4.157868 7.814798 2.986795 4.301428 16 C 5.213864 1.352761 3.584477 3.725007 3.277919 17 C 6.213849 3.612620 3.610218 2.753720 3.643228 18 C 2.536359 6.247267 9.937056 4.327638 5.674421 19 C 6.522557 2.337691 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143023 4.602762 21 C 5.811144 3.371236 5.781131 4.225927 1.342586 22 C 1.716544 5.995248 10.118201 5.053701 5.815427 23 C 7.468888 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626127 11.091683 5.127030 6.670563 25 C 7.006188 4.984597 6.182039 4.081630 2.085743 26 C 4.703887 8.717987 12.396459 6.498135 7.815802 27 C 4.970799 8.037015 11.017753 4.840156 6.750902 28 C 6.078688 9.990645 13.497242 7.423566 8.854165 29 C 6.288974 9.400540 12.238045 6.019590 7.926921 30 C 6.759037 10.296762 13.425187 7.217803 8.903233 31 C 8.193334 11.694984 14.690520 8.455086 10.162271 32 H 2.792827 2.400577 6.054750 3.302509 4.046590 33 H 3.272735 3.866327 7.412066 2.532303 2.078990 34 H 3.202509 2.278891 6.433490 3.348323 2.061013 35 H 4.394519 4.990926 6.926844 2.494250 5.183399 36 H 4.823687 3.993383 5.444784 3.097660 5.134568 37 H 3.897740 4.704104 7.068892 3.827247 5.915907 38 H 5.159537 4.537543 6.334253 0.973320 2.545758 39 H 6.413492 4.488413 4.495865 2.344382 3.920360 40 H 6.938321 2.580920 2.606897 5.831411 4.982444 41 H 8.317807 5.190555 2.588559 4.773379 5.436460 42 H 5.663627 2.948872 5.835312 4.871983 2.129250 43 H 2.453452 6.800072 11.076524 6.085746 6.612044 44 H 7.964305 5.984446 6.601543 4.685589 3.126338 45 H 4.431238 8.694152 12.634211 6.992495 8.053230 46 H 4.896682 7.408950 10.089017 3.905218 6.074208 47 H 6.782671 10.855001 14.494893 8.465758 9.770562 48 H 7.114451 9.877149 12.357473 6.183171 8.238129 6 7 8 9 10 6 N 0.000000 7 N 5.213020 0.000000 8 N 7.033647 2.254750 0.000000 9 N 7.611935 10.915038 12.999563 0.000000 10 C 3.206877 2.970231 4.412215 10.356032 0.000000 11 C 2.485937 4.469581 5.834616 10.039351 1.555972 12 C 3.570964 2.425989 3.601392 10.420246 1.547642 13 C 4.644540 3.296823 4.152705 11.784450 1.531779 14 C 2.988903 5.398865 6.897978 10.052167 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509674 4.078852 4.236198 12.895687 2.562384 17 C 5.449968 3.631916 4.538975 12.153010 2.550188 18 C 1.380146 6.083399 7.830942 6.863178 4.398810 19 C 6.836025 4.971718 4.698942 14.188375 3.855027 20 C 6.787095 4.600596 4.975275 13.505617 3.841294 21 C 6.083254 2.198704 1.321113 12.468732 3.526670 22 C 2.314811 6.483286 7.928781 7.765425 4.756485 23 C 7.360227 5.165081 5.029915 14.439217 4.321658 24 C 2.458583 6.850405 8.760820 5.388365 5.516178 25 C 6.519624 1.322211 1.355001 12.063572 4.072533 26 C 3.738121 8.050653 9.872825 4.831491 6.807095 27 C 2.836736 6.661403 8.755116 4.834419 5.569656 28 C 4.875243 8.935555 10.846602 3.508631 7.909190 29 C 4.221008 7.702912 9.836907 3.510697 6.868963 30 C 5.067929 8.779907 10.830028 2.596129 7.935764 31 C 6.472269 9.935663 12.011078 1.157693 9.264838 32 H 3.327988 4.937061 5.916055 10.937984 2.141586 33 H 3.008464 2.718534 4.206161 9.440980 2.157512 34 H 3.970263 3.301659 3.915421 11.023423 2.200257 35 H 2.739543 5.327523 7.091283 9.251134 2.806108 36 H 4.027292 5.484961 6.791287 11.008436 2.765078 37 H 3.217713 6.406600 7.851178 10.085495 3.493784 38 H 3.787316 2.055985 4.156655 9.706714 1.936221 39 H 5.211058 3.592989 4.925142 11.439175 2.720075 40 H 7.578508 5.772204 5.175253 15.037595 4.716122 41 H 7.525458 5.219544 5.625385 13.909775 4.717131 42 H 6.380235 3.225978 2.153127 13.024808 3.915784 43 H 3.357113 7.312649 8.653664 7.729463 5.767031 44 H 7.255866 2.101734 2.149595 12.312938 4.911034 45 H 4.091229 8.449795 10.113360 5.636344 7.096435 46 H 2.460363 5.891692 8.049125 5.655991 4.780302 47 H 5.841303 9.895482 11.743908 3.485313 8.892974 48 H 4.856582 7.845519 10.043547 3.488452 7.200739 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880908 3.858388 2.488151 0.000000 16 C 3.170796 3.063851 1.393164 3.861016 4.489590 17 C 3.542055 3.664407 1.395382 3.579564 4.885486 18 C 3.669599 4.402612 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874265 5.824133 20 C 4.716666 4.819878 2.436325 4.643604 6.140347 21 C 4.798556 2.529156 3.432017 6.006006 5.385178 22 C 3.914222 4.490115 6.155123 4.777223 2.434981 23 C 5.055256 5.077693 2.789881 5.174564 6.508718 24 C 4.936171 5.543181 7.011896 5.306605 3.583483 25 C 5.598205 3.471860 4.012544 6.514087 6.175619 26 C 6.157455 6.692727 8.310459 6.564326 4.720318 27 C 5.215000 5.784313 7.011199 5.353050 4.121107 28 C 7.350314 7.827053 9.413142 7.635959 5.970095 29 C 6.577815 7.063571 8.284025 6.618853 5.506842 30 C 7.530645 7.988483 9.401570 7.659509 6.298418 31 C 8.914324 9.324807 10.709418 8.971040 7.718790 32 H 1.095429 2.815029 2.635602 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178865 2.634324 34 H 2.720603 1.090055 2.898664 4.204882 3.016949 35 H 2.157480 4.159944 3.523224 1.090374 2.728724 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162927 4.697370 4.014275 1.092066 2.724397 38 H 3.225215 2.442729 2.695301 3.756875 3.746368 39 H 3.722608 3.918790 2.131554 3.558777 4.902928 40 H 5.163318 5.044050 3.425830 5.671131 6.474743 41 H 5.596466 5.740631 3.423493 5.335342 6.995430 42 H 4.941306 2.862470 3.749866 6.234158 5.516851 43 H 4.949646 5.348142 7.151088 5.826765 3.494799 44 H 6.458200 4.454804 4.800438 7.240785 7.035368 45 H 6.334825 6.870450 8.579532 6.860236 4.840760 46 H 4.564558 5.169158 6.155732 4.606653 3.715719 47 H 8.289907 8.739010 10.402946 8.606376 6.867290 48 H 7.048065 7.497437 8.533746 6.958096 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395268 4.195151 6.845469 4.125620 4.815670 22 C 6.639808 7.243177 1.368150 7.994420 8.515095 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743326 1.475005 9.248443 9.114737 25 C 4.528073 4.168442 7.366842 5.127895 4.802079 26 C 9.115712 9.104486 2.508685 10.478132 10.471451 27 C 8.083077 7.509229 2.482378 9.381942 8.883228 28 C 10.309375 10.096722 3.779164 11.663759 11.475753 29 C 9.405346 8.679563 3.761819 10.686181 10.041445 30 C 10.439409 9.907370 4.267072 11.758589 11.281678 31 C 11.792804 11.132543 5.705491 13.096803 12.495909 32 H 2.764083 3.831334 4.316127 3.979549 4.794490 33 H 4.122070 4.472019 3.633000 5.449174 5.724044 34 H 2.942730 4.213631 4.649255 4.232335 5.214210 35 H 4.573045 3.784628 4.058823 5.593240 4.949810 36 H 3.411243 2.946138 5.332219 4.186753 3.798865 37 H 4.591621 4.581281 4.295048 5.548310 5.534788 38 H 3.968099 2.869798 4.905278 5.021221 4.183401 39 H 3.353201 1.083702 6.545970 3.872585 2.150122 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325612 4.698815 7.067313 3.990338 5.210523 43 H 7.553863 8.277743 2.212282 8.899485 9.537673 44 H 5.402879 4.689239 8.110831 5.874910 5.206820 45 H 9.241436 9.497651 2.735818 10.606282 10.838650 46 H 7.310395 6.540980 2.668080 8.565028 7.904683 47 H 11.247514 11.131484 4.656820 12.610480 12.508957 48 H 9.743481 8.762303 4.632232 10.969233 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762117 8.816985 0.000000 24 C 7.901836 2.538138 9.764025 0.000000 25 C 2.088854 7.688339 5.225834 8.135775 0.000000 26 C 8.987657 3.027551 11.067962 1.400712 9.302609 27 C 8.057200 3.765479 9.706733 1.400391 7.941295 28 C 10.057411 4.409038 12.169334 2.421374 10.168821 29 C 9.232966 4.947558 10.940977 2.420740 8.935970 30 C 10.168116 5.206441 12.112119 2.792238 10.002125 31 C 11.427083 6.620812 13.389054 4.230673 11.116498 32 H 4.774403 4.233342 4.826704 5.696608 5.926570 33 H 3.249123 3.803895 6.104297 4.655681 3.886931 34 H 2.645452 4.416698 5.193217 5.935332 4.133626 35 H 6.318071 4.859669 5.718614 4.846714 6.505316 36 H 5.991702 5.799783 4.319037 6.367233 6.458170 37 H 6.878989 4.684603 5.937452 5.333850 7.534821 38 H 3.772114 5.614039 5.071898 5.602340 3.255207 39 H 4.692598 7.214055 3.374033 7.352013 4.258945 40 H 4.573321 8.508899 2.162246 9.975549 5.821597 41 H 5.656095 9.385069 2.140268 9.782908 5.322706 42 H 1.081180 6.835803 4.883564 8.238872 3.149780 43 H 7.533689 1.079755 9.785983 2.942349 8.472288 44 H 3.132769 8.540842 5.760225 8.750980 1.080327 45 H 9.139665 2.733135 11.313745 2.160954 9.677069 46 H 7.408283 4.024971 8.793181 2.145000 7.176513 47 H 10.934909 5.075456 13.165321 3.406412 11.108147 48 H 9.558128 5.889545 11.092594 3.405886 9.034322 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389056 33 H 5.762465 4.920407 6.855379 6.162396 7.026954 34 H 6.969725 6.394998 8.198072 7.714313 8.525830 35 H 6.166428 4.641388 7.104270 5.823564 6.957314 36 H 7.644628 6.332837 8.698398 7.566167 8.664110 37 H 6.465109 5.533122 7.557138 6.773183 7.691361 38 H 6.942763 5.234894 7.799463 6.320821 7.528889 39 H 8.742887 6.938963 9.627178 8.017318 9.304925 40 H 11.146987 10.216023 12.381075 11.547089 12.564305 41 H 11.163830 9.421958 12.094907 10.501552 11.793968 42 H 9.254948 8.556933 10.405164 9.788091 10.647074 43 H 2.921796 4.302919 4.252733 5.302089 5.281049 44 H 9.923972 8.412313 10.688776 9.297035 10.401692 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350929 3.339255 0.000000 34 H 9.903357 2.571710 1.783319 0.000000 35 H 8.205780 3.061775 4.243978 4.689971 0.000000 36 H 9.947367 2.508142 4.738790 4.530844 1.778305 37 H 9.003884 2.491090 4.902686 4.834318 1.775048 38 H 8.707037 4.038076 2.552166 3.501181 3.437444 39 H 10.461391 4.281567 4.512045 4.671561 3.441020 40 H 13.929011 4.518518 6.127573 4.698458 6.482437 41 H 12.944391 5.766870 6.579906 6.222662 5.499219 42 H 11.953216 4.682260 3.641793 2.538198 6.704515 43 H 6.623931 5.170863 4.620517 5.178661 5.922191 44 H 11.427129 6.866352 4.775777 5.185238 7.120095 45 H 4.588472 6.831238 5.977706 6.980189 6.623174 46 H 4.604583 5.578318 4.409381 5.890584 3.798564 47 H 2.671784 8.954803 7.755315 9.041919 8.119782 48 H 2.672732 8.058501 6.643895 8.252363 6.052167 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949068 4.793308 0.000000 39 H 3.060510 4.610966 2.410151 0.000000 40 H 5.014067 6.223899 5.995098 4.955109 0.000000 41 H 4.447168 6.218912 4.745807 2.505543 4.295545 42 H 6.216408 6.996439 4.582062 5.353163 4.200753 43 H 6.845473 5.663101 6.591568 8.268999 9.347209 44 H 7.142482 8.295394 3.773781 4.623097 6.596860 45 H 7.947881 6.665327 7.468878 9.248053 11.187219 46 H 5.510914 4.938968 4.308297 5.914415 9.450792 47 H 9.680901 8.464134 8.836010 10.687833 13.290751 48 H 7.818600 7.195840 6.408970 7.994763 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136557 0.000000 43 H 10.426697 7.484595 0.000000 44 H 5.529363 4.165666 9.327980 0.000000 45 H 11.602003 9.284540 2.275484 10.377740 0.000000 46 H 8.398309 7.975443 4.768200 7.616701 4.293026 47 H 13.148805 11.235957 4.712163 11.638188 2.464150 48 H 10.446147 10.204567 6.321612 9.280087 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229979392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3046 1993. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000002994 -0.000001638 2 9 0.000000082 -0.000002311 -0.000000991 3 9 0.000000120 0.000001221 -0.000001050 4 8 -0.000000028 0.000001364 0.000000533 5 7 0.000000097 -0.000001011 0.000002662 6 7 0.000000131 -0.000000074 -0.000001376 7 7 -0.000000164 0.000000403 0.000003292 8 7 -0.000000145 -0.000001193 0.000004464 9 7 -0.000000019 0.000002683 0.000001110 10 6 -0.000000104 0.000000106 -0.000000234 11 6 0.000000101 -0.000000450 -0.000001774 12 6 -0.000000161 -0.000001496 0.000001028 13 6 0.000000141 0.000000309 -0.000000044 14 6 0.000000182 0.000001099 -0.000002771 15 6 -0.000000238 -0.000001158 -0.000001388 16 6 -0.000000051 -0.000000863 -0.000000959 17 6 0.000000108 0.000001809 -0.000000113 18 6 0.000000307 -0.000001024 -0.000000632 19 6 0.000000207 -0.000000562 -0.000000956 20 6 0.000000038 0.000002157 -0.000000502 21 6 -0.000000698 -0.000001795 0.000002797 22 6 -0.000000109 -0.000002736 -0.000001364 23 6 -0.000000111 0.000000849 -0.000000769 24 6 -0.000000006 -0.000000290 -0.000000591 25 6 -0.000000321 -0.000000130 0.000004105 26 6 -0.000000120 -0.000001144 -0.000000574 27 6 0.000000093 0.000001215 0.000000149 28 6 0.000000189 -0.000000274 -0.000000192 29 6 -0.000000125 0.000002061 0.000000270 30 6 -0.000000202 0.000001179 0.000000422 31 6 0.000000108 0.000002024 0.000000758 32 1 0.000000132 -0.000001403 -0.000002221 33 1 -0.000000094 -0.000001347 0.000001409 34 1 -0.000000014 -0.000002413 0.000000599 35 1 0.000000151 0.000001898 -0.000002317 36 1 0.000000182 0.000001445 -0.000003004 37 1 0.000000264 0.000000622 -0.000003917 38 1 -0.000000087 0.000001467 0.000001523 39 1 -0.000000005 0.000002769 0.000000035 40 1 0.000000063 -0.000001541 -0.000001399 41 1 0.000000038 0.000003312 -0.000000330 42 1 -0.000000049 -0.000003045 0.000002441 43 1 0.000000011 -0.000003617 -0.000001256 44 1 -0.000000297 0.000000989 0.000005209 45 1 0.000000055 -0.000002262 -0.000001084 46 1 -0.000000027 0.000001843 0.000000051 47 1 0.000000007 -0.000000900 -0.000000303 48 1 0.000000007 0.000003206 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 RMS 0.000001489 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 0.000000066 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 37 DE= -2.46D-11 DEPred=-5.31D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00031 0.00170 0.00367 0.00565 0.00716 Eigenvalues --- 0.00865 0.00953 0.01271 0.01433 0.01505 Eigenvalues --- 0.01673 0.01829 0.01915 0.02094 0.02102 Eigenvalues --- 0.02149 0.02157 0.02184 0.02185 0.02189 Eigenvalues --- 0.02204 0.02204 0.02213 0.02238 0.02249 Eigenvalues --- 0.02261 0.02273 0.02281 0.02325 0.02486 Eigenvalues --- 0.02504 0.02656 0.02837 0.03077 0.03974 Eigenvalues --- 0.04502 0.04877 0.05206 0.05541 0.05606 Eigenvalues --- 0.05741 0.05787 0.05963 0.06663 0.06880 Eigenvalues --- 0.07860 0.08242 0.08415 0.09258 0.12494 Eigenvalues --- 0.14575 0.15731 0.15833 0.15984 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16011 0.16018 Eigenvalues --- 0.16042 0.16078 0.16132 0.16443 0.17546 Eigenvalues --- 0.18204 0.20031 0.20727 0.21967 0.22307 Eigenvalues --- 0.22671 0.23039 0.23481 0.24022 0.24121 Eigenvalues --- 0.24429 0.24705 0.24840 0.25001 0.25189 Eigenvalues --- 0.25433 0.25911 0.26162 0.27263 0.27592 Eigenvalues --- 0.28595 0.29389 0.29902 0.30868 0.31356 Eigenvalues --- 0.31990 0.33538 0.34149 0.34230 0.34534 Eigenvalues --- 0.34538 0.34582 0.34714 0.35090 0.35230 Eigenvalues --- 0.35398 0.35479 0.35504 0.35617 0.35664 Eigenvalues --- 0.35692 0.35859 0.36031 0.36107 0.36472 Eigenvalues --- 0.37413 0.40099 0.41052 0.42099 0.42525 Eigenvalues --- 0.43146 0.44360 0.45691 0.45810 0.46552 Eigenvalues --- 0.46685 0.46850 0.47489 0.47605 0.47884 Eigenvalues --- 0.48508 0.49241 0.49892 0.51345 0.52886 Eigenvalues --- 0.53382 0.54092 0.56508 0.59039 0.60857 Eigenvalues --- 0.65377 0.80803 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.47953092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53227 0.46773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 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-0.00000 -0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.151596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745247 -1.570336 2.611264 2 9 0 -3.549729 -0.898592 1.750524 3 9 0 -6.946894 -0.979021 -1.466007 4 8 0 -0.786290 0.289458 -1.237590 5 7 0 -2.181865 2.002425 0.774013 6 7 0 1.563622 -1.046316 0.241179 7 7 0 -1.975581 2.737065 -0.338080 8 7 0 -3.800769 3.472936 0.762412 9 7 0 8.679446 0.813986 -1.719910 10 6 0 -1.504197 -0.187931 -0.127189 11 6 0 -0.870564 -1.549413 0.280146 12 6 0 -1.370775 0.828621 1.032129 13 6 0 -2.977454 -0.400221 -0.488845 14 6 0 -0.778646 -2.495196 -0.919894 15 6 0 0.492552 -1.364320 0.895614 16 6 0 -3.933672 -0.750480 0.461877 17 6 0 -3.426316 -0.253493 -1.801889 18 6 0 2.660449 -0.940702 1.072213 19 6 0 -5.271358 -0.950438 0.169984 20 6 0 -4.760435 -0.446066 -2.148531 21 6 0 -3.280076 2.444274 1.407448 22 6 0 2.403991 -1.186038 2.393529 23 6 0 -5.659044 -0.791065 -1.151980 24 6 0 3.964009 -0.574785 0.486999 25 6 0 -2.969821 3.607829 -0.299358 26 6 0 5.149476 -0.668262 1.227217 27 6 0 4.019595 -0.123418 -0.837492 28 6 0 6.364281 -0.310005 0.664865 29 6 0 5.230585 0.235782 -1.410038 30 6 0 6.406772 0.144789 -0.658302 31 6 0 7.665764 0.515559 -1.247001 32 1 0 -1.528076 -1.981999 1.042058 33 1 0 -0.323279 1.131705 1.105227 34 1 0 -1.695419 0.405601 1.982855 35 1 0 -0.109857 -2.072057 -1.669954 36 1 0 -1.764808 -2.646824 -1.364754 37 1 0 -0.385501 -3.463427 -0.602758 38 1 0 -1.011309 1.229656 -1.350489 39 1 0 -2.700310 0.009821 -2.562146 40 1 0 -5.980345 -1.217452 0.943318 41 1 0 -5.107064 -0.333136 -3.168503 42 1 0 -3.646985 1.993316 2.319020 43 1 0 3.081730 -1.154267 3.233487 44 1 0 -3.091940 4.364668 -1.060533 45 1 0 5.129105 -1.036148 2.247515 46 1 0 3.099787 -0.057575 -1.406844 47 1 0 7.281030 -0.385290 1.238734 48 1 0 5.272537 0.587598 -2.434761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431584 0.000000 3 F 8.725986 4.679025 0.000000 4 O 4.540718 4.239915 6.293986 0.000000 5 N 4.970724 3.352689 6.050802 2.988047 0.000000 6 N 2.561569 5.333508 8.680317 3.081094 4.858745 7 N 5.886871 4.478639 6.308365 2.866062 1.348703 8 N 7.036982 4.488835 5.889301 4.818882 2.187096 9 N 9.348560 12.826908 15.730921 9.492520 11.207146 10 C 3.803968 2.866190 5.660496 1.405802 2.463545 11 C 2.836440 3.124661 6.347928 2.385806 3.818241 12 C 3.567382 2.871793 6.371919 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416086 2.828512 14 C 3.955590 4.166435 6.375289 2.802729 5.006689 15 C 1.746354 4.157861 7.814798 2.986801 4.301426 16 C 5.213858 1.352761 3.584477 3.725006 3.277917 17 C 6.213850 3.612620 3.610218 2.753719 3.643225 18 C 2.536359 6.247255 9.937056 4.327644 5.674410 19 C 6.522550 2.337691 2.341945 4.861526 4.316157 20 C 7.364249 4.107702 2.351698 4.143022 4.602758 21 C 5.811153 3.371226 5.781111 4.225922 1.342586 22 C 1.716544 5.995236 10.118198 5.053712 5.815428 23 C 7.468883 3.589610 1.338842 4.991852 4.858374 24 C 3.982971 7.626114 11.091684 5.127033 6.670544 25 C 7.006201 4.984590 6.182020 4.081626 2.085743 26 C 4.703887 8.717974 12.396459 6.498140 7.815787 27 C 4.970799 8.037001 11.017757 4.840152 6.750871 28 C 6.078688 9.990630 13.497244 7.423568 8.854144 29 C 6.288973 9.400525 12.238050 6.019585 7.926886 30 C 6.759037 10.296747 13.425191 7.217801 8.903203 31 C 8.193334 11.694968 14.690525 8.455083 10.162237 32 H 2.792825 2.400578 6.054746 3.302508 4.046594 33 H 3.272755 3.866329 7.412064 2.532301 2.078990 34 H 3.202511 2.278895 6.433492 3.348323 2.061013 35 H 4.394514 4.990933 6.926861 2.494244 5.183396 36 H 4.823684 3.993396 5.444799 3.097648 5.134566 37 H 3.897733 4.704110 7.068900 3.827243 5.915907 38 H 5.159548 4.537543 6.334254 0.973320 2.545757 39 H 6.413496 4.488413 4.495866 2.344380 3.920359 40 H 6.938312 2.580920 2.606896 5.831410 4.982441 41 H 8.317807 5.190555 2.588559 4.773377 5.436456 42 H 5.663632 2.948860 5.835290 4.871979 2.129250 43 H 2.453452 6.800059 11.076518 6.085758 6.612046 44 H 7.964319 5.984440 6.601523 4.685585 3.126338 45 H 4.431239 8.694140 12.634210 6.992502 8.053224 46 H 4.896682 7.408936 10.089022 3.905211 6.074173 47 H 6.782671 10.854987 14.494894 8.465762 9.770544 48 H 7.114451 9.877133 12.357479 6.183163 8.238087 6 7 8 9 10 6 N 0.000000 7 N 5.213010 0.000000 8 N 7.033635 2.254751 0.000000 9 N 7.611935 10.915003 12.999528 0.000000 10 C 3.206873 2.970232 4.412208 10.356022 0.000000 11 C 2.485937 4.469582 5.834610 10.039351 1.555971 12 C 3.570949 2.425989 3.601391 10.420215 1.547642 13 C 4.644539 3.296823 4.152691 11.784445 1.531779 14 C 2.988907 5.398863 6.897969 10.052175 2.545246 15 C 1.294837 4.943181 6.469111 8.866297 2.533184 16 C 5.509671 4.078851 4.236181 12.895678 2.562384 17 C 5.449971 3.631915 4.538956 12.153013 2.550188 18 C 1.380146 6.083394 7.830934 6.863178 4.398808 19 C 6.836023 4.971715 4.698919 14.188370 3.855027 20 C 6.787099 4.600594 4.975250 13.505623 3.841294 21 C 6.083240 2.198704 1.321113 12.468696 3.526664 22 C 2.314811 6.483292 7.928785 7.765425 4.756487 23 C 7.360228 5.165078 5.029889 14.439219 4.321657 24 C 2.458582 6.850390 8.760804 5.388365 5.516173 25 C 6.519614 1.322212 1.355001 12.063539 4.072529 26 C 3.738120 8.050643 9.872814 4.831491 6.807092 27 C 2.836736 6.661375 8.755087 4.834419 5.569647 28 C 4.875243 8.935538 10.846585 3.508632 7.909185 29 C 4.221008 7.702879 9.836873 3.510696 6.868953 30 C 5.067928 8.779880 10.830000 2.596129 7.935755 31 C 6.472269 9.935631 12.011045 1.157693 9.264829 32 H 3.327988 4.937065 5.916050 10.937985 2.141586 33 H 3.008447 2.718532 4.206165 9.440943 2.157512 34 H 3.970245 3.301660 3.915421 11.023388 2.200257 35 H 2.739545 5.327520 7.091275 9.251140 2.806108 36 H 4.027294 5.484957 6.791276 11.008442 2.765075 37 H 3.217722 6.406599 7.851170 10.085512 3.493783 38 H 3.787311 2.055985 4.156651 9.706698 1.936222 39 H 5.211063 3.592988 4.925126 11.439182 2.720075 40 H 7.578505 5.772202 5.175231 15.037587 4.716122 41 H 7.525464 5.219541 5.625360 13.909787 4.717131 42 H 6.380220 3.225978 2.153126 13.024772 3.915778 43 H 3.357113 7.312657 8.653671 7.729463 5.767034 44 H 7.255857 2.101734 2.149594 12.312906 4.911030 45 H 4.091228 8.449793 10.113359 5.636345 7.096434 46 H 2.460364 5.891658 8.049090 5.655991 4.780290 47 H 5.841303 9.895468 11.743895 3.485314 8.892969 48 H 4.856582 7.845477 10.043505 3.488451 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899842 3.067487 0.000000 15 C 1.507032 2.880905 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393165 3.861025 4.489586 17 C 3.542055 3.664407 1.395382 3.579568 4.885487 18 C 3.669598 4.402599 5.874945 4.267590 2.215947 19 C 4.442735 4.372973 2.449243 4.874276 5.824130 20 C 4.716667 4.819877 2.436325 4.643611 6.140348 21 C 4.798551 2.529156 3.432005 6.006000 5.385172 22 C 3.914222 4.490113 6.155123 4.777221 2.434981 23 C 5.055257 5.077693 2.789881 5.174574 6.508717 24 C 4.936171 5.543162 7.011894 5.306609 3.583483 25 C 5.598201 3.471859 4.012535 6.514080 6.175618 26 C 6.157455 6.692712 8.310458 6.564328 4.720318 27 C 5.215000 5.784285 7.011195 5.353058 4.121107 28 C 7.350314 7.827033 9.413140 7.635963 5.970095 29 C 6.577815 7.063540 8.284020 6.618862 5.506842 30 C 7.530645 7.988456 9.401566 7.659516 6.298418 31 C 8.914324 9.324778 10.709414 8.971048 7.718790 32 H 1.095429 2.815036 2.635599 2.162007 2.117997 33 H 2.858090 1.092910 3.454347 4.178862 2.634323 34 H 2.720604 1.090055 2.898666 4.204884 3.016941 35 H 2.157480 4.159940 3.523232 1.090374 2.728723 36 H 2.170180 4.240168 2.699064 1.092432 3.442348 37 H 2.162927 4.697371 4.014277 1.092066 2.724398 38 H 3.225214 2.442727 2.695303 3.756869 3.746370 39 H 3.722608 3.918790 2.131554 3.558777 4.902931 40 H 5.163319 5.044050 3.425830 5.671143 6.474739 41 H 5.596467 5.740631 3.423493 5.335349 6.995433 42 H 4.941301 2.862470 3.749853 6.234153 5.516844 43 H 4.949646 5.348142 7.151087 5.826763 3.494798 44 H 6.458196 4.454804 4.800428 7.240777 7.035368 45 H 6.334824 6.870441 8.579531 6.860234 4.840760 46 H 4.564559 5.169125 6.155727 4.606664 3.715719 47 H 8.289906 8.738993 10.402944 8.606379 6.867289 48 H 7.048065 7.497401 8.533741 6.958108 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625038 6.766198 0.000000 19 C 1.383686 2.788941 7.982962 0.000000 20 C 2.755074 1.391804 8.104775 2.427127 0.000000 21 C 3.395253 4.195136 6.845457 4.125602 4.815652 22 C 6.639801 7.243180 1.368150 7.994413 8.515096 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899675 7.743329 1.475005 9.248439 9.114741 25 C 4.528063 4.168428 7.366838 5.127880 4.802062 26 C 9.115706 9.104490 2.508686 10.478127 10.471455 27 C 8.083070 7.509232 2.482378 9.381938 8.883234 28 C 10.309368 10.096726 3.779164 11.663754 11.475758 29 C 9.405338 8.679566 3.761819 10.686177 10.041452 30 C 10.439401 9.907373 4.267072 11.758584 11.281684 31 C 11.792796 11.132546 5.705491 13.096798 12.495915 32 H 2.764081 3.831330 4.316127 3.979547 4.794486 33 H 4.122070 4.472017 3.632987 5.449173 5.724042 34 H 2.942733 4.213632 4.649235 4.232338 5.214212 35 H 4.573055 3.784638 4.058823 5.593254 4.949824 36 H 3.411256 2.946138 5.332220 4.186769 3.798871 37 H 4.591628 4.581283 4.295053 5.548318 5.534793 38 H 3.968100 2.869800 4.905278 5.021222 4.183403 39 H 3.353201 1.083702 6.545976 3.872586 2.150122 40 H 2.153768 3.871491 8.646186 1.082592 3.412146 41 H 3.838057 2.167692 8.870573 3.399052 1.083166 42 H 3.325595 4.698801 7.067299 3.990317 5.210504 43 H 7.553856 8.277746 2.212282 8.899476 9.537674 44 H 5.402869 4.689225 8.110829 5.874895 5.206801 45 H 9.241430 9.497655 2.735818 10.606277 10.838653 46 H 7.310388 6.540984 2.668080 8.565025 7.904689 47 H 11.247507 11.131488 4.656820 12.610474 12.508962 48 H 9.743473 8.762307 4.632232 10.969229 10.090140 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762097 8.816982 0.000000 24 C 7.901817 2.538138 9.764025 0.000000 25 C 2.088853 7.688346 5.225816 8.135762 0.000000 26 C 8.987642 3.027551 11.067961 1.400712 9.302601 27 C 8.057170 3.765479 9.706735 1.400391 7.941268 28 C 10.057391 4.409038 12.169334 2.421374 10.168807 29 C 9.232931 4.947558 10.940979 2.420740 8.935937 30 C 10.168086 5.206441 12.112120 2.792238 10.002100 31 C 11.427049 6.620812 13.389056 4.230673 11.116467 32 H 4.774401 4.233341 4.826700 5.696608 5.926568 33 H 3.249127 3.803900 6.104295 4.655658 3.886932 34 H 2.645452 4.416688 5.193219 5.935307 4.133626 35 H 6.318064 4.859666 5.718629 4.846716 6.505309 36 H 5.991695 5.799782 4.319050 6.367235 6.458159 37 H 6.878984 4.684602 5.937459 5.333860 7.534814 38 H 3.772110 5.614047 5.071899 5.602335 3.255205 39 H 4.692586 7.214061 3.374033 7.352020 4.258933 40 H 4.573303 8.508889 2.162247 9.975542 5.821583 41 H 5.656077 9.385072 2.140268 9.782916 5.322687 42 H 1.081180 6.835799 4.883543 8.238852 3.149779 43 H 7.533690 1.079755 9.785978 2.942349 8.472298 44 H 3.132769 8.540851 5.760206 8.750970 1.080327 45 H 9.139659 2.733136 11.313743 2.160954 9.677071 46 H 7.408247 4.024971 8.793184 2.145000 7.176479 47 H 10.934891 5.075456 13.165321 3.406412 11.108136 48 H 9.558086 5.889544 11.092597 3.405886 9.034280 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389056 33 H 5.762448 4.920370 6.855356 6.162356 7.026921 34 H 6.969703 6.394967 8.198046 7.714278 8.525798 35 H 6.166427 4.641396 7.104271 5.823572 6.957320 36 H 7.644629 6.332843 8.698401 7.566174 8.664116 37 H 6.465116 5.533139 7.557149 6.773202 7.691377 38 H 6.942761 5.234880 7.799457 6.320804 7.528877 39 H 8.742895 6.938970 9.627186 8.017325 9.304933 40 H 11.146979 10.216016 12.381066 11.547083 12.564297 41 H 11.163838 9.421968 12.094916 10.501564 11.793979 42 H 9.254932 8.556902 10.405142 9.788056 10.647044 43 H 2.921796 4.302918 4.252733 5.302088 5.281049 44 H 9.923967 8.412288 10.688765 9.297003 10.401668 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350893 3.339264 0.000000 34 H 9.903323 2.571718 1.783320 0.000000 35 H 8.205786 3.061775 4.243969 4.689969 0.000000 36 H 9.947373 2.508143 4.738787 4.530850 1.778305 37 H 9.003902 2.491089 4.902685 4.834321 1.775048 38 H 8.707022 4.038076 2.552160 3.501179 3.437438 39 H 10.461399 4.281562 4.512043 4.671561 3.441028 40 H 13.929003 4.518516 6.127574 4.698461 6.482451 41 H 12.944403 5.766865 6.579903 6.222664 5.499234 42 H 11.953182 4.682257 3.641798 2.538199 6.704509 43 H 6.623931 5.170862 4.620524 5.178651 5.922187 44 H 11.427099 6.866349 4.775778 5.185238 7.120088 45 H 4.588472 6.831238 5.977700 6.980173 6.623170 46 H 4.604583 5.578319 4.409338 5.890551 3.798575 47 H 2.671784 8.954803 7.755295 9.041895 8.119782 48 H 2.672732 8.058501 6.643849 8.252325 6.052178 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949059 4.793304 0.000000 39 H 3.060502 4.610964 2.410153 0.000000 40 H 5.014085 6.223909 5.995099 4.955109 0.000000 41 H 4.447172 6.218917 4.745809 2.505544 4.295545 42 H 6.216404 6.996435 4.582059 5.353151 4.200732 43 H 6.845472 5.663099 6.591577 8.269006 9.347197 44 H 7.142469 8.295387 3.773778 4.623085 6.596845 45 H 7.947880 6.665329 7.468881 9.248061 11.187211 46 H 5.510923 4.938988 4.308276 5.914422 9.450787 47 H 9.680903 8.464143 8.836006 10.687841 13.290743 48 H 7.818609 7.195862 6.408947 7.994770 11.886841 41 42 43 44 45 41 H 0.000000 42 H 6.136539 0.000000 43 H 10.426700 7.484593 0.000000 44 H 5.529342 4.165665 9.327993 0.000000 45 H 11.602009 9.284531 2.275486 10.377744 0.000000 46 H 8.398319 7.975409 4.768200 7.616669 4.293026 47 H 13.148814 11.235938 4.712163 11.638180 2.464150 48 H 10.446159 10.204526 6.321611 9.280045 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619753 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2240317095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3143 597. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000226 -0.000002890 -0.000001391 2 9 0.000000155 -0.000002306 -0.000000954 3 9 0.000000222 0.000001219 -0.000001034 4 8 0.000000079 0.000001545 0.000000650 5 7 0.000000003 -0.000000986 0.000002475 6 7 -0.000000475 -0.000000297 -0.000001009 7 7 -0.000000666 0.000000260 0.000003427 8 7 -0.000000278 -0.000001293 0.000004429 9 7 0.000000017 0.000002701 0.000001157 10 6 -0.000000022 0.000000267 -0.000000447 11 6 0.000000306 -0.000000668 -0.000001563 12 6 -0.000000189 -0.000001330 0.000001051 13 6 0.000000169 0.000000271 0.000000160 14 6 0.000000235 0.000001088 -0.000002780 15 6 0.000000184 -0.000001021 -0.000002067 16 6 0.000000111 -0.000000854 -0.000000979 17 6 -0.000000236 0.000001841 -0.000000375 18 6 0.000000337 -0.000000978 -0.000000951 19 6 0.000000077 -0.000000613 -0.000001005 20 6 0.000000294 0.000002193 -0.000000410 21 6 -0.000000593 -0.000001937 0.000003160 22 6 -0.000000104 -0.000002677 -0.000001357 23 6 -0.000000225 0.000000819 -0.000000937 24 6 0.000000081 -0.000000323 -0.000000422 25 6 0.000000321 0.000000206 0.000003769 26 6 -0.000000119 -0.000001152 -0.000000556 27 6 0.000000077 0.000001267 0.000000070 28 6 0.000000291 -0.000000174 -0.000000407 29 6 -0.000000028 0.000002076 0.000000242 30 6 -0.000000093 0.000001210 0.000000567 31 6 -0.000000152 0.000001841 0.000000756 32 1 0.000000088 -0.000001358 -0.000002228 33 1 -0.000000114 -0.000001414 0.000001460 34 1 -0.000000051 -0.000002490 0.000000612 35 1 0.000000079 0.000001842 -0.000002260 36 1 0.000000164 0.000001418 -0.000003031 37 1 0.000000233 0.000000657 -0.000003925 38 1 -0.000000137 0.000001415 0.000001476 39 1 -0.000000078 0.000002795 0.000000103 40 1 0.000000037 -0.000001572 -0.000001372 41 1 0.000000046 0.000003303 -0.000000260 42 1 -0.000000057 -0.000003159 0.000002476 43 1 0.000000122 -0.000003620 -0.000001102 44 1 -0.000000309 0.000001019 0.000005203 45 1 0.000000033 -0.000002248 -0.000001078 46 1 -0.000000018 0.000001835 0.000000078 47 1 -0.000000052 -0.000000907 -0.000000323 48 1 0.000000007 0.000003181 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005203 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000094 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 38 DE= 1.36D-12 DEPred=-1.15D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00058 0.00315 0.00374 0.00542 0.00730 Eigenvalues --- 0.00869 0.00965 0.01165 0.01433 0.01504 Eigenvalues --- 0.01666 0.01834 0.01904 0.02093 0.02106 Eigenvalues --- 0.02148 0.02154 0.02176 0.02184 0.02187 Eigenvalues --- 0.02203 0.02208 0.02213 0.02237 0.02246 Eigenvalues --- 0.02264 0.02273 0.02281 0.02338 0.02484 Eigenvalues --- 0.02506 0.02624 0.02787 0.03110 0.03997 Eigenvalues --- 0.04345 0.04881 0.05219 0.05541 0.05561 Eigenvalues --- 0.05675 0.05740 0.06040 0.06654 0.06828 Eigenvalues --- 0.07834 0.08038 0.08386 0.09270 0.12594 Eigenvalues --- 0.14140 0.15306 0.15841 0.15966 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16016 Eigenvalues --- 0.16030 0.16074 0.16131 0.16385 0.17480 Eigenvalues --- 0.18196 0.19857 0.20836 0.21839 0.22283 Eigenvalues --- 0.22604 0.22946 0.23526 0.23941 0.24054 Eigenvalues --- 0.24220 0.24545 0.24799 0.24995 0.25104 Eigenvalues --- 0.25387 0.25862 0.26210 0.27554 0.28054 Eigenvalues --- 0.28384 0.29259 0.29433 0.30804 0.31517 Eigenvalues --- 0.31750 0.32586 0.33713 0.34168 0.34457 Eigenvalues --- 0.34531 0.34574 0.34720 0.35061 0.35227 Eigenvalues --- 0.35276 0.35479 0.35504 0.35553 0.35619 Eigenvalues --- 0.35672 0.35822 0.36024 0.36209 0.36459 Eigenvalues --- 0.37302 0.40136 0.40540 0.42098 0.42432 Eigenvalues --- 0.43139 0.44279 0.45189 0.45659 0.46528 Eigenvalues --- 0.46686 0.46793 0.47494 0.47575 0.47759 Eigenvalues --- 0.47978 0.48692 0.49807 0.51588 0.52823 Eigenvalues --- 0.53178 0.54041 0.56632 0.59228 0.61908 Eigenvalues --- 0.65206 0.78575 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.72636875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.82042802D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10366 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 0.00000 0.00000 0.00000 0.00000 3.12562 D5 -2.88316 0.00000 0.00000 -0.00001 -0.00001 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00001 -0.00001 -0.80423 D7 1.31948 -0.00000 0.00000 -0.00001 -0.00001 1.31948 D8 3.02900 0.00000 0.00000 0.00001 0.00001 3.02901 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 0.00000 0.00000 0.00000 0.00000 -1.02198 D11 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1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26081 D48 -3.03598 -0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10901 -0.00000 0.00000 0.00000 0.00000 0.10901 D50 1.18991 -0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 -0.00000 -0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21622 D54 1.10974 -0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99053 -0.00000 0.00000 0.00000 0.00000 -0.99053 D56 -3.08498 -0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05508 D58 3.12783 0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03339 D60 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05898 -0.00000 0.00000 -0.00000 -0.00000 1.05898 D62 -1.03547 -0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86270 -0.00000 0.00000 -0.00002 -0.00002 1.86268 D64 -1.27726 -0.00000 0.00000 -0.00001 -0.00001 -1.27727 D65 -2.26061 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0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000028 0.000004 NO Predicted change in Energy=-1.586826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570297 2.611275 2 9 0 -3.549745 -0.898610 1.750511 3 9 0 -6.946877 -0.979043 -1.466055 4 8 0 -0.786283 0.289481 -1.237566 5 7 0 -2.181887 2.002424 0.774037 6 7 0 1.563625 -1.046310 0.241182 7 7 0 -1.975598 2.737074 -0.338048 8 7 0 -3.800792 3.472934 0.762441 9 7 0 8.679456 0.813932 -1.719941 10 6 0 -1.504199 -0.187921 -0.127177 11 6 0 -0.870561 -1.549402 0.280155 12 6 0 -1.370794 0.828622 1.032150 13 6 0 -2.977451 -0.400218 -0.488849 14 6 0 -0.778643 -2.495186 -0.919884 15 6 0 0.492555 -1.364305 0.895621 16 6 0 -3.933676 -0.750492 0.461861 17 6 0 -3.426302 -0.253483 -1.801896 18 6 0 2.660453 -0.940686 1.072214 19 6 0 -5.271357 -0.950459 0.169953 20 6 0 -4.760415 -0.446064 -2.148553 21 6 0 -3.280101 2.444268 1.407471 22 6 0 2.403994 -1.186002 2.393533 23 6 0 -5.659032 -0.791079 -1.152014 24 6 0 3.964014 -0.574781 0.486993 25 6 0 -2.969837 3.607840 -0.299323 26 6 0 5.149480 -0.668243 1.227215 27 6 0 4.019601 -0.123445 -0.837507 28 6 0 6.364286 -0.309999 0.664856 29 6 0 5.230592 0.235740 -1.410061 30 6 0 6.406778 0.144763 -0.658322 31 6 0 7.665772 0.515517 -1.247028 32 1 0 -1.528071 -1.981989 1.042069 33 1 0 -0.323300 1.131710 1.105262 34 1 0 -1.695446 0.405592 1.982869 35 1 0 -0.109855 -2.072046 -1.669945 36 1 0 -1.764805 -2.646817 -1.364743 37 1 0 -0.385495 -3.463415 -0.602747 38 1 0 -1.011311 1.229676 -1.350465 39 1 0 -2.700290 0.009842 -2.562144 40 1 0 -5.980351 -1.217483 0.943277 41 1 0 -5.107034 -0.333129 -3.168528 42 1 0 -3.647014 1.993300 2.319037 43 1 0 3.081734 -1.154221 3.233490 44 1 0 -3.091951 4.364685 -1.060492 45 1 0 5.129107 -1.036105 2.247521 46 1 0 3.099793 -0.057615 -1.406861 47 1 0 7.281034 -0.385272 1.238728 48 1 0 5.272547 0.587533 -2.434792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540699 4.239916 6.293988 0.000000 5 N 4.970706 3.352691 6.050809 2.988048 0.000000 6 N 2.561569 5.333521 8.680312 3.081087 4.858763 7 N 5.886848 4.478640 6.308370 2.866063 1.348703 8 N 7.036965 4.488842 5.889325 4.818887 2.187096 9 N 9.348560 12.826932 15.730909 9.492520 11.207194 10 C 3.803959 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124660 6.347927 2.385807 3.818241 12 C 3.567365 2.871793 6.371921 2.404982 1.449933 13 C 4.983810 2.364455 4.128718 2.416088 2.828514 14 C 3.955597 4.166422 6.375273 2.802739 5.006691 15 C 1.746355 4.157872 7.814799 2.986791 4.301428 16 C 5.213868 1.352761 3.584477 3.725007 3.277921 17 C 6.213850 3.612620 3.610218 2.753721 3.643229 18 C 2.536359 6.247273 9.937055 4.327630 5.674422 19 C 6.522563 2.337691 2.341945 4.861528 4.316163 20 C 7.364252 4.107702 2.351698 4.143024 4.602763 21 C 5.811138 3.371233 5.781129 4.225927 1.342586 22 C 1.716544 5.995255 10.118204 5.053692 5.815422 23 C 7.468893 3.589610 1.338842 4.991855 4.858381 24 C 3.982971 7.626134 11.091680 5.127024 6.670568 25 C 7.006180 4.984596 6.182039 4.081631 2.085744 26 C 4.703887 8.717994 12.396457 6.498127 7.815803 27 C 4.970799 8.037022 11.017747 4.840152 6.750914 28 C 6.078688 9.990652 13.497239 7.423559 8.854168 29 C 6.288974 9.400547 12.238038 6.019587 7.926935 30 C 6.759037 10.296769 13.425181 7.217797 8.903243 31 C 8.193334 11.694991 14.690513 8.455082 10.162282 32 H 2.792828 2.400576 6.054754 3.302509 4.046587 33 H 3.272723 3.866328 7.412066 2.532301 2.078990 34 H 3.202503 2.278894 6.433492 3.348323 2.061013 35 H 4.394519 4.990923 6.926839 2.494256 5.183403 36 H 4.823690 3.993375 5.444777 3.097664 5.134567 37 H 3.897745 4.704097 7.068885 3.827251 5.915907 38 H 5.159530 4.537544 6.334251 0.973320 2.545760 39 H 6.413490 4.488413 4.495865 2.344383 3.920361 40 H 6.938329 2.580921 2.606896 5.831412 4.982447 41 H 8.317809 5.190555 2.588559 4.773379 5.436462 42 H 5.663622 2.948869 5.835310 4.871982 2.129250 43 H 2.453452 6.800080 11.076527 6.085736 6.612037 44 H 7.964296 5.984446 6.601543 4.685590 3.126338 45 H 4.431238 8.694159 12.634211 6.992485 8.053226 46 H 4.896682 7.408956 10.089010 3.905217 6.074226 47 H 6.782671 10.855009 14.494891 8.465750 9.770563 48 H 7.114452 9.877156 12.357464 6.183171 8.238148 6 7 8 9 10 6 N 0.000000 7 N 5.213023 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611935 10.915048 12.999581 0.000000 10 C 3.206877 2.970232 4.412213 10.356033 0.000000 11 C 2.485937 4.469582 5.834614 10.039350 1.555972 12 C 3.570969 2.425989 3.601391 10.420257 1.547642 13 C 4.644540 3.296824 4.152701 11.784448 1.531779 14 C 2.988901 5.398868 6.897975 10.052163 2.545248 15 C 1.294837 4.943180 6.469114 8.866297 2.533184 16 C 5.509676 4.078853 4.236193 12.895688 2.562384 17 C 5.449964 3.631917 4.538970 12.153002 2.550188 18 C 1.380146 6.083398 7.830945 6.863177 4.398809 19 C 6.836025 4.971719 4.698937 14.188374 3.855027 20 C 6.787091 4.600598 4.975269 13.505607 3.841294 21 C 6.083259 2.198704 1.321112 12.468749 3.526669 22 C 2.314811 6.483278 7.928778 7.765425 4.756482 23 C 7.360225 5.165083 5.029910 14.439212 4.321658 24 C 2.458583 6.850407 8.760826 5.388365 5.516177 25 C 6.519627 1.322211 1.355001 12.063586 4.072533 26 C 3.738121 8.050650 9.872828 4.831490 6.807094 27 C 2.836736 6.661414 8.755131 4.834419 5.569658 28 C 4.875244 8.935555 10.846609 3.508631 7.909189 29 C 4.221007 7.702925 9.836924 3.510697 6.868965 30 C 5.067928 8.779914 10.830041 2.596129 7.935764 31 C 6.472269 9.935672 12.011093 1.157693 9.264839 32 H 3.327988 4.937060 5.916049 10.937983 2.141585 33 H 3.008470 2.718535 4.206163 9.440994 2.157511 34 H 3.970269 3.301660 3.915421 11.023435 2.200257 35 H 2.739539 5.327531 7.091285 9.251127 2.806110 36 H 4.027290 5.484963 6.791281 11.008430 2.765077 37 H 3.217714 6.406603 7.851174 10.085492 3.493784 38 H 3.787314 2.055988 4.156655 9.706715 1.936221 39 H 5.211052 3.592990 4.925137 11.439165 2.720075 40 H 7.578510 5.772206 5.175248 15.037597 4.716122 41 H 7.525453 5.219546 5.625380 13.909762 4.717131 42 H 6.380241 3.225978 2.153127 13.024826 3.915782 43 H 3.357114 7.312639 8.653659 7.729463 5.767027 44 H 7.255868 2.101734 2.149595 12.312950 4.911034 45 H 4.091230 8.449786 10.113357 5.636344 7.096432 46 H 2.460361 5.891710 8.049144 5.655992 4.780305 47 H 5.841304 9.895479 11.743912 3.485311 8.892972 48 H 4.856581 7.845538 10.043571 3.488452 7.200742 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507031 2.880909 3.858388 2.488151 0.000000 16 C 3.170796 3.063853 1.393165 3.861012 4.489592 17 C 3.542055 3.664407 1.395382 3.579564 4.885485 18 C 3.669599 4.402614 5.874945 4.267587 2.215947 19 C 4.442734 4.372974 2.449243 4.874260 5.824135 20 C 4.716666 4.819878 2.436325 4.643602 6.140346 21 C 4.798554 2.529156 3.432015 6.006003 5.385178 22 C 3.914222 4.490111 6.155122 4.777224 2.434981 23 C 5.055256 5.077695 2.789881 5.174559 6.508719 24 C 4.936171 5.543186 7.011895 5.306604 3.583483 25 C 5.598205 3.471860 4.012544 6.514088 6.175619 26 C 6.157455 6.692729 8.310458 6.564327 4.720318 27 C 5.214998 5.784325 7.011198 5.353044 4.121107 28 C 7.350315 7.827058 9.413141 7.635959 5.970095 29 C 6.577814 7.063583 8.284023 6.618847 5.506842 30 C 7.530644 7.988491 9.401568 7.659505 6.298418 31 C 8.914323 9.324817 10.709416 8.971036 7.718790 32 H 1.095428 2.815025 2.635604 2.162007 2.117997 33 H 2.858087 1.092910 3.454347 4.178867 2.634323 34 H 2.720601 1.090055 2.898665 4.204880 3.016950 35 H 2.157480 4.159947 3.523223 1.090374 2.728722 36 H 2.170180 4.240167 2.699056 1.092432 3.442347 37 H 2.162926 4.697370 4.014272 1.092066 2.724398 38 H 3.225215 2.442730 2.695300 3.756878 3.746365 39 H 3.722609 3.918790 2.131554 3.558780 4.902926 40 H 5.163318 5.044052 3.425831 5.671125 6.474746 41 H 5.596467 5.740632 3.423493 5.335341 6.995429 42 H 4.941303 2.862469 3.749863 6.234153 5.516852 43 H 4.949646 5.348137 7.151087 5.826767 3.494799 44 H 6.458200 4.454804 4.800437 7.240787 7.035367 45 H 6.334826 6.870447 8.579531 6.860239 4.840761 46 H 4.564556 5.169173 6.155731 4.606644 3.715717 47 H 8.289907 8.739013 10.402944 8.606377 6.867290 48 H 7.048064 7.497452 8.533745 6.958088 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766191 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104768 2.427126 0.000000 21 C 3.395266 4.195148 6.845472 4.125618 4.815667 22 C 6.639811 7.243174 1.368150 7.994424 8.515093 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899684 7.743320 1.475005 9.248444 9.114731 25 C 4.528073 4.168441 7.366843 5.127894 4.802078 26 C 9.115715 9.104481 2.508686 10.478134 10.471446 27 C 8.083079 7.509223 2.482378 9.381942 8.883220 28 C 10.309378 10.096716 3.779164 11.663760 11.475746 29 C 9.405347 8.679555 3.761819 10.686180 10.041436 30 C 10.439410 9.907362 4.267072 11.758588 11.281670 31 C 11.792806 11.132535 5.705490 13.096802 12.495899 32 H 2.764084 3.831338 4.316128 3.979552 4.794495 33 H 4.122071 4.472018 3.633002 5.449175 5.724043 34 H 2.942732 4.213632 4.649259 4.232338 5.214212 35 H 4.573041 3.784627 4.058820 5.593235 4.949807 36 H 3.411236 2.946137 5.332218 4.186744 3.798861 37 H 4.591615 4.581280 4.295050 5.548303 5.534785 38 H 3.968099 2.869796 4.905273 5.021220 4.183399 39 H 3.353201 1.083702 6.545963 3.872585 2.150122 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325609 4.698812 7.067318 3.990335 5.210520 43 H 7.553867 8.277740 2.212282 8.899490 9.537672 44 H 5.402879 4.689237 8.110830 5.874909 5.206818 45 H 9.241439 9.497647 2.735819 10.606285 10.838646 46 H 7.310396 6.540974 2.668079 8.565026 7.904674 47 H 11.247517 11.131478 4.656821 12.610481 12.508951 48 H 9.743482 8.762296 4.632232 10.969231 10.090123 21 22 23 24 25 21 C 0.000000 22 C 6.816166 0.000000 23 C 4.762115 8.816987 0.000000 24 C 7.901844 2.538138 9.764023 0.000000 25 C 2.088854 7.688332 5.225833 8.135779 0.000000 26 C 8.987661 3.027551 11.067960 1.400712 9.302607 27 C 8.057215 3.765479 9.706729 1.400391 7.941308 28 C 10.057418 4.409038 12.169331 2.421374 10.168823 29 C 9.232983 4.947558 10.940971 2.420740 8.935985 30 C 10.168129 5.206442 12.112114 2.792237 10.002134 31 C 11.427098 6.620812 13.389048 4.230673 11.116509 32 H 4.774398 4.233343 4.826707 5.696608 5.926568 33 H 3.249125 3.803888 6.104298 4.655687 3.886932 34 H 2.645452 4.416698 5.193219 5.935340 4.133627 35 H 6.318072 4.859667 5.718609 4.846709 6.505321 36 H 5.991697 5.799785 4.319030 6.367230 6.458169 37 H 6.878985 4.684608 5.937446 5.333851 7.534822 38 H 3.772115 5.614030 5.071897 5.602337 3.255209 39 H 4.692596 7.214049 3.374033 7.352005 4.258944 40 H 4.573319 8.508906 2.162246 9.975553 5.821597 41 H 5.656093 9.385066 2.140268 9.782901 5.322705 42 H 1.081180 6.835804 4.883562 8.238881 3.149781 43 H 7.533685 1.079755 9.785986 2.942349 8.472279 44 H 3.132770 8.540834 5.760224 8.750982 1.080327 45 H 9.139664 2.733135 11.313744 2.160954 9.677062 46 H 7.408302 4.024971 8.793176 2.144999 7.176532 47 H 10.934914 5.075457 13.165319 3.406412 11.108145 48 H 9.558150 5.889545 11.092588 3.405886 9.034344 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808076 6.145215 8.076332 7.524015 8.389055 33 H 5.762466 4.920422 6.855384 6.162412 7.026965 34 H 6.969730 6.395011 8.198079 7.714326 8.525840 35 H 6.166425 4.641380 7.104267 5.823555 6.957308 36 H 7.644628 6.332830 8.698397 7.566160 8.664106 37 H 6.465114 5.533117 7.557142 6.773178 7.691360 38 H 6.942757 5.234896 7.799459 6.320824 7.528888 39 H 8.742879 6.938953 9.627168 8.017307 9.304915 40 H 11.146991 10.216024 12.381079 11.547090 12.564307 41 H 11.163823 9.421948 12.094898 10.501540 11.793956 42 H 9.254955 8.556948 10.405173 9.788109 10.647088 43 H 2.921795 4.302920 4.252733 5.302090 5.281049 44 H 9.923969 8.412325 10.688776 9.297048 10.401699 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350941 3.339250 0.000000 34 H 9.903368 2.571704 1.783319 0.000000 35 H 8.205773 3.061775 4.243982 4.689972 0.000000 36 H 9.947361 2.508143 4.738790 4.530840 1.778305 37 H 9.003882 2.491089 4.902687 4.834314 1.775048 38 H 8.707037 4.038076 2.552166 3.501182 3.437450 39 H 10.461380 4.281570 4.512044 4.671561 3.441022 40 H 13.929012 4.518520 6.127575 4.698461 6.482432 41 H 12.944379 5.766875 6.579905 6.222663 5.499217 42 H 11.953233 4.682252 3.641794 2.538197 6.704514 43 H 6.623931 5.170864 4.620508 5.178660 5.922189 44 H 11.427139 6.866350 4.775778 5.185239 7.120101 45 H 4.588472 6.831239 5.977702 6.980189 6.623174 46 H 4.604583 5.578316 4.409402 5.890598 3.798551 47 H 2.671783 8.954804 7.755317 9.041924 8.119780 48 H 2.672732 8.058499 6.643915 8.252378 6.052157 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793312 0.000000 39 H 3.060513 4.610968 2.410148 0.000000 40 H 5.014057 6.223890 5.995098 4.955109 0.000000 41 H 4.447166 6.218911 4.745805 2.505544 4.295544 42 H 6.216400 6.996433 4.582063 5.353160 4.200751 43 H 6.845475 5.663107 6.591558 8.268992 9.347217 44 H 7.142482 8.295396 3.773782 4.623096 6.596859 45 H 7.947884 6.665336 7.468869 9.248046 11.187225 46 H 5.510904 4.938959 4.308304 5.914406 9.450792 47 H 9.680901 8.464140 8.836004 10.687824 13.290756 48 H 7.818590 7.195832 6.408977 7.994753 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136555 0.000000 43 H 10.426695 7.484595 0.000000 44 H 5.529361 4.165667 9.327969 0.000000 45 H 11.601998 9.284541 2.275483 10.377730 0.000000 46 H 8.398298 7.975461 4.768200 7.616719 4.293025 47 H 13.148797 11.235965 4.712163 11.638184 2.464151 48 H 10.446133 10.204589 6.321613 9.280108 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230388304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3499 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2825 2477. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000234 -0.000002931 -0.000001725 2 9 0.000000107 -0.000002290 -0.000001056 3 9 -0.000000089 0.000001167 -0.000001106 4 8 -0.000000194 0.000001345 0.000000385 5 7 -0.000000037 -0.000000982 0.000002423 6 7 0.000000115 -0.000000349 -0.000001068 7 7 0.000000022 0.000000399 0.000003441 8 7 0.000000024 -0.000000674 0.000004636 9 7 -0.000000125 0.000002660 0.000001151 10 6 -0.000000039 0.000000041 -0.000000046 11 6 0.000000167 -0.000000393 -0.000001814 12 6 -0.000000138 -0.000001429 0.000000975 13 6 0.000000064 0.000000323 -0.000000027 14 6 0.000000120 0.000001128 -0.000002672 15 6 -0.000000075 -0.000000982 -0.000001493 16 6 0.000000156 -0.000000848 -0.000000739 17 6 0.000000147 0.000001809 -0.000000170 18 6 0.000000247 -0.000000799 -0.000000623 19 6 -0.000000052 -0.000000574 -0.000001220 20 6 -0.000000075 0.000002137 -0.000000598 21 6 -0.000000593 -0.000001980 0.000002555 22 6 0.000000041 -0.000002859 -0.000001467 23 6 0.000000276 0.000000944 -0.000000535 24 6 0.000000004 -0.000000389 -0.000000544 25 6 -0.000000517 -0.000000651 0.000004064 26 6 -0.000000065 -0.000001087 -0.000000703 27 6 0.000000143 0.000001243 0.000000131 28 6 0.000000028 -0.000000320 -0.000000371 29 6 0.000000053 0.000002061 0.000000379 30 6 -0.000000134 0.000001220 0.000000354 31 6 -0.000000010 0.000002009 0.000000809 32 1 0.000000052 -0.000001490 -0.000002181 33 1 -0.000000077 -0.000001287 0.000001433 34 1 -0.000000100 -0.000002419 0.000000691 35 1 0.000000180 0.000001927 -0.000002388 36 1 0.000000160 0.000001406 -0.000003029 37 1 0.000000286 0.000000662 -0.000003966 38 1 -0.000000040 0.000001470 0.000001571 39 1 0.000000003 0.000002783 0.000000006 40 1 0.000000127 -0.000001544 -0.000001345 41 1 0.000000087 0.000003327 -0.000000315 42 1 -0.000000146 -0.000003050 0.000002486 43 1 0.000000024 -0.000003626 -0.000001238 44 1 -0.000000359 0.000000988 0.000005275 45 1 0.000000079 -0.000002310 -0.000001007 46 1 -0.000000001 0.000001912 0.000000024 47 1 -0.000000024 -0.000000952 -0.000000242 48 1 -0.000000053 0.000003255 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005275 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000111 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 39 DE= 3.41D-11 DEPred=-1.59D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00081 0.00267 0.00380 0.00569 0.00711 Eigenvalues --- 0.00884 0.01010 0.01218 0.01488 0.01513 Eigenvalues --- 0.01699 0.01830 0.01907 0.02093 0.02108 Eigenvalues --- 0.02149 0.02157 0.02181 0.02187 0.02195 Eigenvalues --- 0.02205 0.02209 0.02213 0.02238 0.02256 Eigenvalues --- 0.02264 0.02273 0.02281 0.02331 0.02499 Eigenvalues --- 0.02505 0.02619 0.02837 0.03064 0.03999 Eigenvalues --- 0.04729 0.04873 0.05213 0.05535 0.05619 Eigenvalues --- 0.05743 0.05784 0.06137 0.06600 0.06735 Eigenvalues --- 0.07909 0.08133 0.08365 0.09259 0.12589 Eigenvalues --- 0.14281 0.15676 0.15821 0.15969 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16019 Eigenvalues --- 0.16030 0.16065 0.16126 0.16421 0.17545 Eigenvalues --- 0.18242 0.19945 0.20749 0.21854 0.22255 Eigenvalues --- 0.22632 0.22905 0.23495 0.23996 0.24087 Eigenvalues --- 0.24340 0.24696 0.24828 0.25003 0.25108 Eigenvalues --- 0.25388 0.25884 0.26155 0.27516 0.27945 Eigenvalues --- 0.28384 0.29407 0.29696 0.30813 0.31579 Eigenvalues --- 0.32397 0.32922 0.33615 0.34135 0.34483 Eigenvalues --- 0.34537 0.34575 0.34753 0.35092 0.35219 Eigenvalues --- 0.35338 0.35479 0.35501 0.35578 0.35623 Eigenvalues --- 0.35674 0.35836 0.36029 0.36186 0.36503 Eigenvalues --- 0.37445 0.40178 0.40742 0.42112 0.42497 Eigenvalues --- 0.43130 0.44366 0.45578 0.45666 0.46511 Eigenvalues --- 0.46683 0.46775 0.47474 0.47521 0.47869 Eigenvalues --- 0.48232 0.48596 0.49852 0.51541 0.52856 Eigenvalues --- 0.53292 0.54013 0.56609 0.58946 0.61995 Eigenvalues --- 0.65217 0.76632 1.29349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.01621283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.05800296D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 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0.00304 0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.844084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570336 2.611265 2 9 0 -3.549725 -0.898581 1.750530 3 9 0 -6.946897 -0.979017 -1.465994 4 8 0 -0.786291 0.289454 -1.237592 5 7 0 -2.181862 2.002428 0.774006 6 7 0 1.563624 -1.046319 0.241179 7 7 0 -1.975580 2.737064 -0.338091 8 7 0 -3.800779 3.472926 0.762389 9 7 0 8.679447 0.813998 -1.719901 10 6 0 -1.504196 -0.187931 -0.127189 11 6 0 -0.870563 -1.549413 0.280148 12 6 0 -1.370772 0.828625 1.032125 13 6 0 -2.977453 -0.400221 -0.488842 14 6 0 -0.778647 -2.495197 -0.919890 15 6 0 0.492553 -1.364320 0.895615 16 6 0 -3.933671 -0.750475 0.461883 17 6 0 -3.426318 -0.253497 -1.801885 18 6 0 2.660451 -0.940705 1.072213 19 6 0 -5.271357 -0.950432 0.169993 20 6 0 -4.760437 -0.446068 -2.148524 21 6 0 -3.280080 2.444270 1.407432 22 6 0 2.403993 -1.186039 2.393529 23 6 0 -5.659045 -0.791062 -1.151970 24 6 0 3.964011 -0.574788 0.486999 25 6 0 -2.969828 3.607819 -0.299380 26 6 0 5.149481 -0.668295 1.227208 27 6 0 4.019593 -0.123389 -0.837480 28 6 0 6.364286 -0.310034 0.664858 29 6 0 5.230583 0.235815 -1.410025 30 6 0 6.406773 0.144793 -0.658298 31 6 0 7.665765 0.515568 -1.246994 32 1 0 -1.528075 -1.981998 1.042061 33 1 0 -0.323275 1.131710 1.105218 34 1 0 -1.695413 0.405610 1.982855 35 1 0 -0.109859 -2.072059 -1.669953 36 1 0 -1.764810 -2.646827 -1.364748 37 1 0 -0.385501 -3.463427 -0.602754 38 1 0 -1.011309 1.229651 -1.350494 39 1 0 -2.700313 0.009812 -2.562145 40 1 0 -5.980344 -1.217440 0.943329 41 1 0 -5.107067 -0.333141 -3.168496 42 1 0 -3.646989 1.993315 2.319006 43 1 0 3.081732 -1.154266 3.233487 44 1 0 -3.091949 4.364653 -1.060559 45 1 0 5.129112 -1.036208 2.247496 46 1 0 3.099782 -0.057523 -1.406825 47 1 0 7.281037 -0.385342 1.238720 48 1 0 5.272533 0.587658 -2.434739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431583 0.000000 3 F 8.725985 4.679025 0.000000 4 O 4.540720 4.239914 6.293985 0.000000 5 N 4.970729 3.352686 6.050799 2.988047 0.000000 6 N 2.561569 5.333508 8.680319 3.081096 4.858747 7 N 5.886875 4.478637 6.308361 2.866061 1.348703 8 N 7.036988 4.488822 5.889273 4.818875 2.187096 9 N 9.348559 12.826905 15.730925 9.492522 11.207140 10 C 3.803968 2.866189 5.660495 1.405802 2.463545 11 C 2.836440 3.124663 6.347929 2.385806 3.818242 12 C 3.567386 2.871791 6.371918 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416086 2.828511 14 C 3.955589 4.166438 6.375291 2.802726 5.006688 15 C 1.746354 4.157861 7.814798 2.986802 4.301427 16 C 5.213857 1.352760 3.584477 3.725006 3.277915 17 C 6.213850 3.612619 3.610219 2.753718 3.643224 18 C 2.536358 6.247254 9.937057 4.327646 5.674412 19 C 6.522549 2.337692 2.341945 4.861526 4.316154 20 C 7.364248 4.107702 2.351698 4.143022 4.602756 21 C 5.811158 3.371214 5.781091 4.225917 1.342586 22 C 1.716544 5.995235 10.118197 5.053715 5.815432 23 C 7.468882 3.589610 1.338842 4.991851 4.858371 24 C 3.982970 7.626112 11.091686 5.127036 6.670545 25 C 7.006207 4.984582 6.182000 4.081620 2.085744 26 C 4.703887 8.717975 12.396461 6.498147 7.815801 27 C 4.970797 8.036996 11.017759 4.840150 6.750854 28 C 6.078687 9.990630 13.497246 7.423575 8.854154 29 C 6.288972 9.400520 12.238054 6.019583 7.926869 30 C 6.759036 10.296745 13.425194 7.217803 8.903199 31 C 8.193332 11.694965 14.690529 8.455086 10.162232 32 H 2.792824 2.400581 6.054746 3.302508 4.046597 33 H 3.272763 3.866328 7.412062 2.532300 2.078989 34 H 3.202513 2.278896 6.433493 3.348324 2.061014 35 H 4.394515 4.990935 6.926862 2.494241 5.183394 36 H 4.823682 3.993400 5.444801 3.097646 5.134566 37 H 3.897731 4.704115 7.068903 3.827240 5.915907 38 H 5.159551 4.537542 6.334253 0.973320 2.545757 39 H 6.413497 4.488413 4.495866 2.344380 3.920359 40 H 6.938311 2.580921 2.606896 5.831409 4.982438 41 H 8.317806 5.190555 2.588560 4.773376 5.436454 42 H 5.663637 2.948846 5.835270 4.871974 2.129250 43 H 2.453452 6.800056 11.076517 6.085761 6.612049 44 H 7.964325 5.984431 6.601500 4.685579 3.126339 45 H 4.431238 8.694144 12.634210 6.992511 8.053249 46 H 4.896680 7.408929 10.089024 3.905201 6.074141 47 H 6.782670 10.854989 14.494897 8.465770 9.770562 48 H 7.114449 9.877126 12.357483 6.183157 8.238059 6 7 8 9 10 6 N 0.000000 7 N 5.213013 0.000000 8 N 7.033637 2.254750 0.000000 9 N 7.611936 10.914998 12.999527 0.000000 10 C 3.206874 2.970232 4.412201 10.356022 0.000000 11 C 2.485938 4.469582 5.834604 10.039353 1.555971 12 C 3.570951 2.425989 3.601391 10.420210 1.547643 13 C 4.644540 3.296822 4.152675 11.784446 1.531779 14 C 2.988907 5.398861 6.897959 10.052181 2.545245 15 C 1.294837 4.943183 6.469110 8.866298 2.533185 16 C 5.509671 4.078849 4.236163 12.895678 2.562383 17 C 5.449972 3.631912 4.538936 12.153017 2.550188 18 C 1.380145 6.083397 7.830939 6.863177 4.398809 19 C 6.836024 4.971712 4.698896 14.188371 3.855026 20 C 6.787101 4.600590 4.975226 13.505628 3.841294 21 C 6.083242 2.198704 1.321113 12.468693 3.526657 22 C 2.314811 6.483297 7.928793 7.765422 4.756488 23 C 7.360229 5.165074 5.029862 14.439222 4.321657 24 C 2.458582 6.850392 8.760809 5.388365 5.516174 25 C 6.519616 1.322211 1.355001 12.063537 4.072523 26 C 3.738118 8.050659 9.872837 4.831491 6.807096 27 C 2.836740 6.661357 8.755071 4.834419 5.569643 28 C 4.875242 8.935551 10.846605 3.508632 7.909188 29 C 4.221011 7.702861 9.836857 3.510696 6.868950 30 C 5.067929 8.779877 10.830002 2.596129 7.935756 31 C 6.472270 9.935627 12.011045 1.157693 9.264829 32 H 3.327989 4.937067 5.916045 10.937986 2.141586 33 H 3.008448 2.718531 4.206168 9.440935 2.157511 34 H 3.970245 3.301660 3.915422 11.023380 2.200259 35 H 2.739547 5.327517 7.091264 9.251148 2.806107 36 H 4.027295 5.484954 6.791262 11.008450 2.765075 37 H 3.217720 6.406597 7.851161 10.085518 3.493782 38 H 3.787314 2.055985 4.156645 9.706698 1.936222 39 H 5.211065 3.592988 4.925110 11.439188 2.720076 40 H 7.578506 5.772199 5.175208 15.037587 4.716121 41 H 7.525465 5.219538 5.625335 13.909793 4.717131 42 H 6.380222 3.225978 2.153127 13.024769 3.915772 43 H 3.357114 7.312661 8.653680 7.729459 5.767034 44 H 7.255860 2.101734 2.149594 12.312906 4.911025 45 H 4.091224 8.449821 10.113396 5.636345 7.096441 46 H 2.460370 5.891622 8.049056 5.655990 4.780282 47 H 5.841301 9.895489 11.743925 3.485313 8.892975 48 H 4.856586 7.845445 10.043474 3.488451 7.200721 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899843 3.067487 0.000000 15 C 1.507032 2.880906 3.858387 2.488151 0.000000 16 C 3.170798 3.063851 1.393165 3.861027 4.489586 17 C 3.542054 3.664406 1.395382 3.579567 4.885487 18 C 3.669598 4.402601 5.874945 4.267589 2.215946 19 C 4.442736 4.372972 2.449243 4.874279 5.824130 20 C 4.716666 4.819876 2.436325 4.643611 6.140349 21 C 4.798547 2.529155 3.431993 6.005992 5.385172 22 C 3.914222 4.490116 6.155123 4.777221 2.434981 23 C 5.055257 5.077691 2.789880 5.174575 6.508717 24 C 4.936171 5.543161 7.011894 5.306611 3.583483 25 C 5.598197 3.471859 4.012523 6.514070 6.175618 26 C 6.157453 6.692722 8.310460 6.564321 4.720316 27 C 5.215003 5.784271 7.011194 5.353071 4.121109 28 C 7.350313 7.827040 9.413143 7.635958 5.970094 29 C 6.577819 7.063526 8.284019 6.618875 5.506844 30 C 7.530647 7.988452 9.401567 7.659520 6.298418 31 C 8.914326 9.324773 10.709415 8.971053 7.718790 32 H 1.095429 2.815039 2.635599 2.162006 2.117997 33 H 2.858092 1.092910 3.454346 4.178862 2.634326 34 H 2.720607 1.090055 2.898668 4.204887 3.016941 35 H 2.157481 4.159939 3.523231 1.090374 2.728724 36 H 2.170180 4.240169 2.699065 1.092432 3.442348 37 H 2.162927 4.697372 4.014277 1.092066 2.724398 38 H 3.225214 2.442727 2.695302 3.756867 3.746371 39 H 3.722607 3.918790 2.131554 3.558774 4.902932 40 H 5.163321 5.044049 3.425830 5.671147 6.474739 41 H 5.596466 5.740630 3.423493 5.335348 6.995433 42 H 4.941296 2.862469 3.749841 6.234147 5.516844 43 H 4.949645 5.348144 7.151087 5.826763 3.494798 44 H 6.458191 4.454803 4.800416 7.240766 7.035368 45 H 6.334819 6.870460 8.579535 6.860219 4.840756 46 H 4.564565 5.169100 6.155723 4.606688 3.715723 47 H 8.289904 8.739005 10.402948 8.606370 6.867288 48 H 7.048071 7.497380 8.533738 6.958127 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625038 6.766199 0.000000 19 C 1.383686 2.788941 7.982962 0.000000 20 C 2.755074 1.391804 8.104776 2.427127 0.000000 21 C 3.395238 4.195122 6.845461 4.125584 4.815635 22 C 6.639801 7.243180 1.368150 7.994412 8.515096 23 C 2.362856 2.386721 8.612979 1.386827 1.385509 24 C 7.899675 7.743331 1.475005 9.248439 9.114743 25 C 4.528050 4.168412 7.366843 5.127864 4.802043 26 C 9.115707 9.104493 2.508685 10.478128 10.471458 27 C 8.083068 7.509234 2.482378 9.381938 8.883236 28 C 10.309370 10.096730 3.779164 11.663756 11.475762 29 C 9.405336 8.679568 3.761819 10.686177 10.041456 30 C 10.439401 9.907377 4.267072 11.758585 11.281688 31 C 11.792796 11.132550 5.705490 13.096799 12.495920 32 H 2.764082 3.831328 4.316127 3.979547 4.794485 33 H 4.122070 4.472015 3.632990 5.449172 5.724040 34 H 2.942735 4.213634 4.649234 4.232339 5.214214 35 H 4.573056 3.784636 4.058825 5.593256 4.949824 36 H 3.411259 2.946137 5.332220 4.186772 3.798871 37 H 4.591630 4.581281 4.295052 5.548322 5.534793 38 H 3.968100 2.869800 4.905280 5.021221 4.183402 39 H 3.353201 1.083702 6.545978 3.872586 2.150122 40 H 2.153769 3.871491 8.646186 1.082591 3.412146 41 H 3.838057 2.167692 8.870574 3.399052 1.083166 42 H 3.325579 4.698787 7.067303 3.990297 5.210488 43 H 7.553854 8.277746 2.212282 8.899475 9.537673 44 H 5.402857 4.689208 8.110835 5.874879 5.206780 45 H 9.241433 9.497658 2.735818 10.606278 10.838655 46 H 7.310384 6.540983 2.668081 8.565023 7.904691 47 H 11.247510 11.131492 4.656820 12.610476 12.508966 48 H 9.743469 8.762308 4.632232 10.969228 10.090143 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762078 8.816981 0.000000 24 C 7.901820 2.538137 9.764026 0.000000 25 C 2.088853 7.688354 5.225796 8.135767 0.000000 26 C 8.987661 3.027552 11.067963 1.400711 9.302623 27 C 8.057154 3.765476 9.706736 1.400391 7.941251 28 C 10.057406 4.409037 12.169337 2.421374 10.168826 29 C 9.232915 4.947555 10.940981 2.420740 8.935921 30 C 10.168086 5.206439 12.112123 2.792237 10.002101 31 C 11.427047 6.620810 13.389059 4.230673 11.116467 32 H 4.774398 4.233341 4.826699 5.696608 5.926565 33 H 3.249130 3.803906 6.104293 4.655658 3.886933 34 H 2.645453 4.416687 5.193220 5.935304 4.133627 35 H 6.318056 4.859668 5.718630 4.846719 6.505298 36 H 5.991686 5.799782 4.319051 6.367237 6.458147 37 H 6.878978 4.684601 5.937461 5.333859 7.534806 38 H 3.772106 5.614050 5.071898 5.602338 3.255199 39 H 4.692576 7.214063 3.374032 7.352023 4.258920 40 H 4.573286 8.508888 2.162247 9.975542 5.821568 41 H 5.656061 9.385073 2.140269 9.782919 5.322667 42 H 1.081180 6.835805 4.883523 8.238855 3.149780 43 H 7.533697 1.079755 9.785977 2.942347 8.472307 44 H 3.132769 8.540860 5.760185 8.750976 1.080327 45 H 9.139691 2.733139 11.313744 2.160953 9.677107 46 H 7.408216 4.024968 8.793184 2.145000 7.176443 47 H 10.934916 5.075457 13.165324 3.406412 11.108165 48 H 9.558058 5.889541 11.092599 3.405886 9.034248 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808072 6.145220 8.076330 7.524020 8.389057 33 H 5.762461 4.920351 6.855364 6.162338 7.026916 34 H 6.969709 6.394952 8.198049 7.714264 8.525792 35 H 6.166422 4.641412 7.104269 5.823587 6.957326 36 H 7.644622 6.332856 8.698397 7.566188 8.664121 37 H 6.465103 5.533155 7.557140 6.773218 7.691380 38 H 6.942772 5.234871 7.799467 6.320796 7.528878 39 H 8.742899 6.938973 9.627191 8.017329 9.304938 40 H 11.146980 10.216015 12.381068 11.547082 12.564298 41 H 11.163840 9.421972 12.094920 10.501569 11.793984 42 H 9.254949 8.556887 10.405156 9.788042 10.647043 43 H 2.921799 4.302913 4.252733 5.302083 5.281045 44 H 9.923992 8.412271 10.688786 9.296987 10.401671 45 H 1.084787 3.403138 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798179 0.000000 33 H 8.350886 3.339268 0.000000 34 H 9.903316 2.571725 1.783320 0.000000 35 H 8.205794 3.061775 4.243967 4.689971 0.000000 36 H 9.947380 2.508142 4.738787 4.530853 1.778305 37 H 9.003907 2.491089 4.902686 4.834324 1.775048 38 H 8.707022 4.038077 2.552157 3.501180 3.437435 39 H 10.461404 4.281560 4.512042 4.671564 3.441024 40 H 13.929003 4.518517 6.127573 4.698462 6.482454 41 H 12.944409 5.766863 6.579901 6.222665 5.499232 42 H 11.953180 4.682254 3.641802 2.538200 6.704502 43 H 6.623927 5.170862 4.620529 5.178649 5.922189 44 H 11.427101 6.866345 4.775779 5.185239 7.120076 45 H 4.588472 6.831232 5.977725 6.980187 6.623158 46 H 4.604582 5.578325 4.409304 5.890528 3.798604 47 H 2.671784 8.954800 7.755310 9.041902 8.119775 48 H 2.672732 8.058507 6.643821 8.252305 6.052201 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949057 4.793301 0.000000 39 H 3.060499 4.610961 2.410153 0.000000 40 H 5.014089 6.223914 5.995098 4.955109 0.000000 41 H 4.447171 6.218916 4.745808 2.505543 4.295545 42 H 6.216394 6.996430 4.582055 5.353141 4.200712 43 H 6.845472 5.663098 6.591580 8.269007 9.347195 44 H 7.142455 8.295377 3.773773 4.623070 6.596829 45 H 7.947866 6.665304 7.468897 9.248065 11.187212 46 H 5.510946 4.939020 4.308255 5.914423 9.450785 47 H 9.680895 8.464127 8.836020 10.687847 13.290744 48 H 7.818629 7.195888 6.408931 7.994773 11.886840 41 42 43 44 45 41 H 0.000000 42 H 6.136523 0.000000 43 H 10.426700 7.484600 0.000000 44 H 5.529319 4.165666 9.328003 0.000000 45 H 11.602010 9.284561 2.275495 10.377783 0.000000 46 H 8.398323 7.975380 4.768194 7.616632 4.293026 47 H 13.148818 11.235960 4.712165 11.638212 2.464151 48 H 10.446165 10.204501 6.321605 9.280012 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891733 0.0619754 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2246005987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000002807 -0.000001221 2 9 0.000000167 -0.000002382 -0.000000793 3 9 0.000000425 0.000001247 -0.000000995 4 8 0.000000137 0.000001488 0.000000732 5 7 -0.000000159 -0.000001200 0.000002375 6 7 -0.000000685 -0.000000024 -0.000001027 7 7 -0.000000687 -0.000000145 0.000003115 8 7 -0.000000472 -0.000001771 0.000004382 9 7 -0.000000048 0.000002667 0.000001186 10 6 0.000000075 0.000000511 -0.000000628 11 6 0.000000231 -0.000000629 -0.000001495 12 6 0.000000066 -0.000001280 0.000001106 13 6 0.000000012 0.000000172 0.000000249 14 6 0.000000204 0.000000967 -0.000002913 15 6 0.000000293 -0.000001187 -0.000002244 16 6 0.000000105 -0.000000745 -0.000001304 17 6 -0.000000318 0.000001810 -0.000000487 18 6 0.000000377 -0.000001143 -0.000000841 19 6 0.000000158 -0.000000623 -0.000000941 20 6 0.000000521 0.000002228 -0.000000401 21 6 -0.000000575 -0.000001339 0.000003149 22 6 -0.000000179 -0.000002732 -0.000001283 23 6 -0.000000650 0.000000743 -0.000000908 24 6 0.000000109 -0.000000268 -0.000000388 25 6 0.000000514 0.000000550 0.000004386 26 6 0.000000050 -0.000001157 -0.000000494 27 6 0.000000141 0.000001417 -0.000000284 28 6 0.000000181 -0.000000170 -0.000000312 29 6 -0.000000127 0.000001985 0.000000372 30 6 -0.000000015 0.000001265 0.000000451 31 6 -0.000000115 0.000001860 0.000000728 32 1 0.000000109 -0.000001267 -0.000002180 33 1 -0.000000050 -0.000001449 0.000001526 34 1 -0.000000050 -0.000002493 0.000000501 35 1 0.000000100 0.000001857 -0.000002227 36 1 0.000000218 0.000001417 -0.000003004 37 1 0.000000230 0.000000632 -0.000003915 38 1 -0.000000171 0.000001420 0.000001512 39 1 -0.000000056 0.000002821 0.000000184 40 1 0.000000029 -0.000001573 -0.000001366 41 1 -0.000000016 0.000003299 -0.000000310 42 1 -0.000000061 -0.000003129 0.000002325 43 1 0.000000154 -0.000003615 -0.000001143 44 1 -0.000000313 0.000000997 0.000005191 45 1 0.000000015 -0.000002262 -0.000001038 46 1 -0.000000039 0.000001779 0.000000097 47 1 -0.000000028 -0.000000909 -0.000000299 48 1 0.000000003 0.000003165 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005191 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000131 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 40 DE= 1.05D-11 DEPred=-3.84D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00064 0.00316 0.00388 0.00594 0.00806 Eigenvalues --- 0.00900 0.01010 0.01276 0.01503 0.01560 Eigenvalues --- 0.01696 0.01845 0.01907 0.02094 0.02109 Eigenvalues --- 0.02149 0.02157 0.02183 0.02187 0.02198 Eigenvalues --- 0.02206 0.02213 0.02219 0.02237 0.02262 Eigenvalues --- 0.02273 0.02281 0.02285 0.02353 0.02488 Eigenvalues --- 0.02506 0.02646 0.02823 0.03209 0.03997 Eigenvalues --- 0.04859 0.04940 0.05222 0.05542 0.05625 Eigenvalues --- 0.05743 0.05892 0.06173 0.06690 0.06867 Eigenvalues --- 0.07925 0.08194 0.08379 0.09300 0.12678 Eigenvalues --- 0.14399 0.15635 0.15824 0.15972 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16012 0.16019 Eigenvalues --- 0.16030 0.16072 0.16127 0.16386 0.17515 Eigenvalues --- 0.18267 0.20090 0.21355 0.21969 0.22320 Eigenvalues --- 0.22649 0.23078 0.23536 0.24017 0.24194 Eigenvalues --- 0.24304 0.24691 0.24883 0.24999 0.25186 Eigenvalues --- 0.25426 0.25884 0.26325 0.27575 0.28135 Eigenvalues --- 0.28497 0.29461 0.29507 0.30923 0.31655 Eigenvalues --- 0.32173 0.32796 0.33612 0.34131 0.34481 Eigenvalues --- 0.34544 0.34579 0.34755 0.35081 0.35214 Eigenvalues --- 0.35331 0.35479 0.35505 0.35569 0.35619 Eigenvalues --- 0.35675 0.35850 0.36033 0.36216 0.36520 Eigenvalues --- 0.37408 0.40195 0.40521 0.42134 0.42497 Eigenvalues --- 0.43161 0.44316 0.45579 0.45655 0.46486 Eigenvalues --- 0.46683 0.46800 0.47503 0.47562 0.47882 Eigenvalues --- 0.48325 0.48738 0.49838 0.51649 0.52834 Eigenvalues --- 0.53391 0.54069 0.56660 0.59106 0.62386 Eigenvalues --- 0.65427 0.77749 1.29313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.27572016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36367 0.63633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.842655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745247 -1.570331 2.611265 2 9 0 -3.549731 -0.898591 1.750524 3 9 0 -6.946894 -0.979025 -1.466009 4 8 0 -0.786291 0.289459 -1.237589 5 7 0 -2.181865 2.002425 0.774013 6 7 0 1.563622 -1.046318 0.241178 7 7 0 -1.975580 2.737064 -0.338080 8 7 0 -3.800764 3.472941 0.762414 9 7 0 8.679447 0.813989 -1.719908 10 6 0 -1.504198 -0.187931 -0.127189 11 6 0 -0.870564 -1.549414 0.280146 12 6 0 -1.370777 0.828620 1.032130 13 6 0 -2.977454 -0.400222 -0.488845 14 6 0 -0.778647 -2.495197 -0.919893 15 6 0 0.492552 -1.364320 0.895614 16 6 0 -3.933673 -0.750481 0.461876 17 6 0 -3.426316 -0.253495 -1.801889 18 6 0 2.660449 -0.940701 1.072212 19 6 0 -5.271359 -0.950440 0.169983 20 6 0 -4.760434 -0.446069 -2.148532 21 6 0 -3.280074 2.444278 1.407450 22 6 0 2.403990 -1.186033 2.393529 23 6 0 -5.659044 -0.791068 -1.151981 24 6 0 3.964009 -0.574785 0.486998 25 6 0 -2.969817 3.607833 -0.299357 26 6 0 5.149476 -0.668266 1.227215 27 6 0 4.019594 -0.123415 -0.837491 28 6 0 6.364282 -0.310009 0.664863 29 6 0 5.230584 0.235785 -1.410038 30 6 0 6.406772 0.144789 -0.658303 31 6 0 7.665764 0.515560 -1.247001 32 1 0 -1.528076 -1.981999 1.042059 33 1 0 -0.323280 1.131703 1.105229 34 1 0 -1.695423 0.405600 1.982855 35 1 0 -0.109860 -2.072058 -1.669955 36 1 0 -1.764810 -2.646827 -1.364752 37 1 0 -0.385501 -3.463427 -0.602757 38 1 0 -1.011310 1.229656 -1.350489 39 1 0 -2.700310 0.009818 -2.562147 40 1 0 -5.980347 -1.217453 0.943316 41 1 0 -5.107062 -0.333141 -3.168505 42 1 0 -3.646983 1.993320 2.319022 43 1 0 3.081729 -1.154259 3.233487 44 1 0 -3.091933 4.364672 -1.060532 45 1 0 5.129105 -1.036155 2.247512 46 1 0 3.099786 -0.057569 -1.406842 47 1 0 7.281030 -0.385296 1.238732 48 1 0 5.272537 0.587605 -2.434759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431584 0.000000 3 F 8.725986 4.679025 0.000000 4 O 4.540716 4.239915 6.293986 0.000000 5 N 4.970720 3.352689 6.050805 2.988047 0.000000 6 N 2.561569 5.333509 8.680317 3.081094 4.858747 7 N 5.886866 4.478638 6.308368 2.866060 1.348703 8 N 7.036978 4.488839 5.889314 4.818882 2.187096 9 N 9.348560 12.826909 15.730921 9.492521 11.207146 10 C 3.803966 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124662 6.347928 2.385806 3.818242 12 C 3.567378 2.871791 6.371919 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828513 14 C 3.955592 4.166435 6.375287 2.802730 5.006690 15 C 1.746355 4.157863 7.814798 2.986800 4.301425 16 C 5.213858 1.352761 3.584477 3.725006 3.277919 17 C 6.213849 3.612620 3.610218 2.753719 3.643228 18 C 2.536359 6.247257 9.937056 4.327643 5.674409 19 C 6.522550 2.337692 2.341945 4.861526 4.316160 20 C 7.364248 4.107702 2.351698 4.143023 4.602761 21 C 5.811149 3.371229 5.781119 4.225923 1.342586 22 C 1.716544 5.995237 10.118197 5.053710 5.815424 23 C 7.468883 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626115 11.091684 5.127033 6.670544 25 C 7.006197 4.984593 6.182029 4.081626 2.085743 26 C 4.703887 8.717976 12.396459 6.498140 7.815788 27 C 4.970799 8.037002 11.017757 4.840152 6.750870 28 C 6.078688 9.990632 13.497244 7.423569 8.854145 29 C 6.288973 9.400526 12.238050 6.019585 7.926885 30 C 6.759037 10.296749 13.425191 7.217801 8.903203 31 C 8.193333 11.694969 14.690525 8.455084 10.162237 32 H 2.792825 2.400580 6.054746 3.302508 4.046594 33 H 3.272748 3.866326 7.412065 2.532302 2.078990 34 H 3.202509 2.278892 6.433491 3.348323 2.061013 35 H 4.394517 4.990933 6.926858 2.494246 5.183397 36 H 4.823685 3.993396 5.444796 3.097651 5.134568 37 H 3.897735 4.704112 7.068899 3.827244 5.915907 38 H 5.159546 4.537543 6.334254 0.973320 2.545757 39 H 6.413495 4.488413 4.495865 2.344381 3.920361 40 H 6.938313 2.580921 2.606896 5.831410 4.982443 41 H 8.317806 5.190555 2.588559 4.773378 5.436460 42 H 5.663629 2.948864 5.835299 4.871980 2.129250 43 H 2.453452 6.800059 11.076518 6.085755 6.612041 44 H 7.964314 5.984442 6.601533 4.685584 3.126338 45 H 4.431239 8.694142 12.634210 6.992502 8.053226 46 H 4.896681 7.408937 10.089022 3.905210 6.074170 47 H 6.782671 10.854989 14.494895 8.465762 9.770546 48 H 7.114451 9.877134 12.357480 6.183163 8.238085 6 7 8 9 10 6 N 0.000000 7 N 5.213010 0.000000 8 N 7.033636 2.254750 0.000000 9 N 7.611935 10.915002 12.999523 0.000000 10 C 3.206874 2.970231 4.412210 10.356023 0.000000 11 C 2.485937 4.469581 5.834613 10.039352 1.555972 12 C 3.570951 2.425989 3.601391 10.420217 1.547642 13 C 4.644540 3.296824 4.152697 11.784446 1.531779 14 C 2.988907 5.398862 6.897973 10.052177 2.545247 15 C 1.294837 4.943180 6.469111 8.866297 2.533184 16 C 5.509672 4.078851 4.236188 12.895679 2.562384 17 C 5.449971 3.631917 4.538964 12.153014 2.550188 18 C 1.380146 6.083392 7.830932 6.863177 4.398808 19 C 6.836024 4.971717 4.698928 14.188371 3.855027 20 C 6.787098 4.600596 4.975261 13.505623 3.841294 21 C 6.083242 2.198704 1.321113 12.468694 3.526666 22 C 2.314811 6.483287 7.928780 7.765423 4.756486 23 C 7.360228 5.165081 5.029900 14.439220 4.321658 24 C 2.458583 6.850389 8.760802 5.388365 5.516173 25 C 6.519614 1.322211 1.355001 12.063534 4.072530 26 C 3.738120 8.050643 9.872813 4.831491 6.807093 27 C 2.836737 6.661372 8.755083 4.834419 5.569647 28 C 4.875243 8.935538 10.846584 3.508631 7.909186 29 C 4.221009 7.702876 9.836869 3.510696 6.868954 30 C 5.067929 8.779878 10.829997 2.596129 7.935756 31 C 6.472270 9.935630 12.011042 1.157693 9.264830 32 H 3.327988 4.937064 5.916054 10.937986 2.141586 33 H 3.008448 2.718533 4.206164 9.440945 2.157511 34 H 3.970249 3.301660 3.915421 11.023391 2.200257 35 H 2.739546 5.327520 7.091278 9.251144 2.806108 36 H 4.027295 5.484958 6.791282 11.008446 2.765077 37 H 3.217720 6.406598 7.851174 10.085513 3.493783 38 H 3.787313 2.055983 4.156650 9.706700 1.936222 39 H 5.211062 3.592990 4.925133 11.439183 2.720075 40 H 7.578506 5.772203 5.175239 15.037588 4.716122 41 H 7.525463 5.219544 5.625371 13.909787 4.717131 42 H 6.380222 3.225978 2.153127 13.024770 3.915780 43 H 3.357114 7.312651 8.653664 7.729461 5.767032 44 H 7.255857 2.101734 2.149595 12.312900 4.911031 45 H 4.091228 8.449794 10.113359 5.636344 7.096435 46 H 2.460365 5.891653 8.049085 5.655991 4.780290 47 H 5.841303 9.895469 11.743894 3.485312 8.892971 48 H 4.856583 7.845473 10.043500 3.488452 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899842 3.067487 0.000000 15 C 1.507032 2.880905 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861024 4.489587 17 C 3.542054 3.664407 1.395382 3.579567 4.885487 18 C 3.669599 4.402600 5.874945 4.267590 2.215947 19 C 4.442735 4.372972 2.449243 4.874275 5.824131 20 C 4.716666 4.819877 2.436325 4.643609 6.140347 21 C 4.798554 2.529156 3.432010 6.006003 5.385173 22 C 3.914222 4.490111 6.155122 4.777222 2.434981 23 C 5.055257 5.077693 2.789881 5.174572 6.508717 24 C 4.936171 5.543163 7.011894 5.306610 3.583483 25 C 5.598203 3.471860 4.012539 6.514082 6.175617 26 C 6.157455 6.692715 8.310458 6.564328 4.720318 27 C 5.215001 5.784286 7.011196 5.353061 4.121108 28 C 7.350315 7.827036 9.413140 7.635963 5.970095 29 C 6.577816 7.063541 8.284021 6.618865 5.506843 30 C 7.530646 7.988458 9.401567 7.659517 6.298418 31 C 8.914325 9.324780 10.709414 8.971050 7.718790 32 H 1.095429 2.815035 2.635599 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178862 2.634322 34 H 2.720604 1.090055 2.898665 4.204884 3.016942 35 H 2.157481 4.159941 3.523231 1.090374 2.728724 36 H 2.170180 4.240169 2.699064 1.092432 3.442348 37 H 2.162927 4.697371 4.014277 1.092066 2.724398 38 H 3.225214 2.442728 2.695302 3.756870 3.746370 39 H 3.722607 3.918791 2.131554 3.558776 4.902930 40 H 5.163320 5.044049 3.425830 5.671142 6.474740 41 H 5.596466 5.740631 3.423493 5.335346 6.995432 42 H 4.941304 2.862469 3.749858 6.234157 5.516845 43 H 4.949646 5.348139 7.151086 5.826765 3.494799 44 H 6.458197 4.454804 4.800432 7.240779 7.035366 45 H 6.334824 6.870445 8.579532 6.860233 4.840759 46 H 4.564560 5.169125 6.155727 4.606668 3.715720 47 H 8.289906 8.738996 10.402944 8.606378 6.867289 48 H 7.048067 7.497402 8.533741 6.958112 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625039 6.766198 0.000000 19 C 1.383686 2.788941 7.982963 0.000000 20 C 2.755074 1.391803 8.104775 2.427126 0.000000 21 C 3.395259 4.195143 6.845457 4.125609 4.815660 22 C 6.639801 7.243178 1.368150 7.994413 8.515095 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899676 7.743329 1.475005 9.248440 9.114741 25 C 4.528067 4.168435 7.366835 5.127887 4.802071 26 C 9.115707 9.104490 2.508685 10.478128 10.471455 27 C 8.083071 7.509232 2.482378 9.381939 8.883234 28 C 10.309369 10.096726 3.779164 11.663755 11.475758 29 C 9.405339 8.679567 3.761819 10.686178 10.041452 30 C 10.439402 9.907373 4.267072 11.758585 11.281684 31 C 11.792797 11.132547 5.705490 13.096799 12.495915 32 H 2.764081 3.831330 4.316127 3.979547 4.794486 33 H 4.122070 4.472018 3.632987 5.449173 5.724043 34 H 2.942731 4.213632 4.649238 4.232336 5.214211 35 H 4.573054 3.784635 4.058825 5.593252 4.949821 36 H 3.411255 2.946138 5.332221 4.186767 3.798869 37 H 4.591628 4.581282 4.295053 5.548318 5.534791 38 H 3.968100 2.869800 4.905278 5.021221 4.183403 39 H 3.353201 1.083702 6.545976 3.872586 2.150122 40 H 2.153769 3.871490 8.646188 1.082591 3.412146 41 H 3.838057 2.167692 8.870572 3.399051 1.083166 42 H 3.325602 4.698807 7.067299 3.990325 5.210512 43 H 7.553856 8.277744 2.212282 8.899476 9.537672 44 H 5.402874 4.689231 8.110825 5.874902 5.206810 45 H 9.241431 9.497655 2.735818 10.606277 10.838653 46 H 7.310389 6.540983 2.668080 8.565025 7.904689 47 H 11.247508 11.131488 4.656820 12.610475 12.508962 48 H 9.743474 8.762307 4.632232 10.969230 10.090140 21 22 23 24 25 21 C 0.000000 22 C 6.816164 0.000000 23 C 4.762106 8.816982 0.000000 24 C 7.901817 2.538138 9.764025 0.000000 25 C 2.088853 7.688340 5.225824 8.135760 0.000000 26 C 8.987643 3.027551 11.067962 1.400711 9.302600 27 C 8.057168 3.765478 9.706735 1.400391 7.941263 28 C 10.057391 4.409038 12.169335 2.421374 10.168805 29 C 9.232929 4.947557 10.940980 2.420740 8.935933 30 C 10.168085 5.206441 12.112121 2.792237 10.002096 31 C 11.427048 6.620811 13.389056 4.230672 11.116463 32 H 4.774404 4.233341 4.826700 5.696608 5.926570 33 H 3.249125 3.803895 6.104296 4.655659 3.886931 34 H 2.645453 4.416688 5.193218 5.935311 4.133627 35 H 6.318067 4.859669 5.718626 4.846718 6.505310 36 H 5.991700 5.799783 4.319048 6.367237 6.458163 37 H 6.878987 4.684603 5.937459 5.333859 7.534816 38 H 3.772111 5.614045 5.071899 5.602336 3.255203 39 H 4.692592 7.214060 3.374032 7.352020 4.258939 40 H 4.573310 8.508890 2.162246 9.975543 5.821590 41 H 5.656086 9.385071 2.140268 9.782915 5.322697 42 H 1.081180 6.835796 4.883552 8.238852 3.149780 43 H 7.533685 1.079755 9.785978 2.942348 8.472291 44 H 3.132769 8.540845 5.760215 8.750966 1.080327 45 H 9.139661 2.733137 11.313743 2.160954 9.677070 46 H 7.408245 4.024970 8.793184 2.145000 7.176473 47 H 10.934892 5.075456 13.165322 3.406412 11.108135 48 H 9.558083 5.889543 11.092598 3.405886 9.034274 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808075 6.145217 8.076332 7.524017 8.389057 33 H 5.762450 4.920371 6.855358 6.162358 7.026923 34 H 6.969707 6.394969 8.198050 7.714281 8.525802 35 H 6.166428 4.641400 7.104273 5.823576 6.957323 36 H 7.644629 6.332847 8.698402 7.566178 8.664118 37 H 6.465114 5.533141 7.557147 6.773204 7.691377 38 H 6.942763 5.234880 7.799460 6.320805 7.528878 39 H 8.742895 6.938970 9.627186 8.017325 9.304933 40 H 11.146980 10.216018 12.381068 11.547084 12.564298 41 H 11.163837 9.421968 12.094915 10.501563 11.793978 42 H 9.254933 8.556901 10.405142 9.788055 10.647043 43 H 2.921797 4.302917 4.252733 5.302087 5.281047 44 H 9.923965 8.412282 10.688762 9.296997 10.401663 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350895 3.339261 0.000000 34 H 9.903326 2.571717 1.783319 0.000000 35 H 8.205789 3.061775 4.243970 4.689970 0.000000 36 H 9.947376 2.508142 4.738787 4.530849 1.778305 37 H 9.003902 2.491090 4.902684 4.834321 1.775048 38 H 8.707024 4.038077 2.552162 3.501180 3.437440 39 H 10.461399 4.281562 4.512045 4.671562 3.441024 40 H 13.929004 4.518517 6.127573 4.698459 6.482450 41 H 12.944403 5.766865 6.579904 6.222663 5.499229 42 H 11.953181 4.682261 3.641796 2.538199 6.704512 43 H 6.623929 5.170862 4.620519 5.178650 5.922190 44 H 11.427094 6.866351 4.775777 5.185239 7.120088 45 H 4.588472 6.831237 5.977702 6.980177 6.623171 46 H 4.604582 5.578320 4.409337 5.890552 3.798581 47 H 2.671783 8.954803 7.755298 9.041899 8.119783 48 H 2.672732 8.058503 6.643850 8.252328 6.052184 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949061 4.793305 0.000000 39 H 3.060503 4.610963 2.410154 0.000000 40 H 5.014084 6.223909 5.995098 4.955109 0.000000 41 H 4.447170 6.218915 4.745809 2.505543 4.295545 42 H 6.216408 6.996439 4.582059 5.353157 4.200740 43 H 6.845473 5.663101 6.591575 8.269004 9.347197 44 H 7.142473 8.295388 3.773777 4.623091 6.596852 45 H 7.947879 6.665325 7.468883 9.248060 11.187212 46 H 5.510928 4.938992 4.308276 5.914422 9.450788 47 H 9.680903 8.464140 8.836009 10.687841 13.290744 48 H 7.818614 7.195866 6.408948 7.994771 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426699 7.484589 0.000000 44 H 5.529352 4.165666 9.327985 0.000000 45 H 11.602008 9.284533 2.275488 10.377743 0.000000 46 H 8.398319 7.975406 4.768198 7.616662 4.293026 47 H 13.148814 11.235938 4.712163 11.638178 2.464150 48 H 10.446159 10.204524 6.321610 9.280038 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619753 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2238380890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000133 -0.000002940 -0.000001602 2 9 0.000000096 -0.000002351 -0.000000981 3 9 0.000000140 0.000001201 -0.000001046 4 8 0.000000085 0.000001397 0.000000548 5 7 -0.000000064 -0.000001010 0.000002421 6 7 -0.000000078 -0.000000163 -0.000001073 7 7 -0.000000281 0.000000345 0.000003465 8 7 -0.000000325 -0.000001188 0.000004333 9 7 -0.000000050 0.000002616 0.000001127 10 6 -0.000000045 0.000000166 -0.000000255 11 6 0.000000187 -0.000000500 -0.000001652 12 6 -0.000000031 -0.000001323 0.000001111 13 6 0.000000105 0.000000306 -0.000000166 14 6 0.000000202 0.000001027 -0.000002798 15 6 0.000000080 -0.000001095 -0.000001648 16 6 0.000000006 -0.000000848 -0.000000850 17 6 -0.000000028 0.000001821 -0.000000229 18 6 0.000000186 -0.000001021 -0.000000959 19 6 0.000000125 -0.000000603 -0.000000982 20 6 0.000000100 0.000002157 -0.000000437 21 6 -0.000000414 -0.000001919 0.000002928 22 6 0.000000011 -0.000002694 -0.000001332 23 6 -0.000000081 0.000000880 -0.000000891 24 6 0.000000059 -0.000000294 -0.000000489 25 6 -0.000000126 -0.000000054 0.000004099 26 6 -0.000000125 -0.000001165 -0.000000620 27 6 0.000000006 0.000001287 0.000000123 28 6 0.000000100 -0.000000385 -0.000000058 29 6 -0.000000269 0.000002080 0.000000258 30 6 -0.000000176 0.000001161 0.000000438 31 6 0.000000284 0.000002132 0.000000654 32 1 0.000000108 -0.000001347 -0.000002197 33 1 -0.000000101 -0.000001394 0.000001455 34 1 -0.000000049 -0.000002458 0.000000572 35 1 0.000000127 0.000001894 -0.000002288 36 1 0.000000178 0.000001438 -0.000003014 37 1 0.000000238 0.000000647 -0.000003925 38 1 -0.000000143 0.000001463 0.000001522 39 1 -0.000000023 0.000002791 0.000000100 40 1 0.000000056 -0.000001564 -0.000001365 41 1 0.000000040 0.000003312 -0.000000297 42 1 -0.000000129 -0.000003063 0.000002438 43 1 0.000000082 -0.000003611 -0.000001179 44 1 -0.000000326 0.000000997 0.000005211 45 1 0.000000063 -0.000002318 -0.000001088 46 1 0.000000010 0.000001886 0.000000080 47 1 0.000000052 -0.000000963 -0.000000303 48 1 0.000000004 0.000003269 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005211 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000079 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 41 DE= -2.32D-11 DEPred=-2.84D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00138 0.00286 0.00381 0.00593 0.00638 Eigenvalues --- 0.00868 0.01019 0.01194 0.01499 0.01519 Eigenvalues --- 0.01743 0.01837 0.01909 0.02095 0.02107 Eigenvalues --- 0.02149 0.02158 0.02178 0.02188 0.02198 Eigenvalues --- 0.02206 0.02212 0.02216 0.02237 0.02264 Eigenvalues --- 0.02272 0.02280 0.02281 0.02340 0.02498 Eigenvalues --- 0.02504 0.02675 0.02823 0.03194 0.03996 Eigenvalues --- 0.04865 0.04951 0.05242 0.05542 0.05626 Eigenvalues --- 0.05742 0.05900 0.06247 0.06563 0.06773 Eigenvalues --- 0.07950 0.08232 0.08346 0.09275 0.12658 Eigenvalues --- 0.14484 0.15515 0.15818 0.15969 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16018 Eigenvalues --- 0.16029 0.16065 0.16133 0.16427 0.17535 Eigenvalues --- 0.18288 0.20066 0.21134 0.21991 0.22277 Eigenvalues --- 0.22647 0.22947 0.23492 0.23996 0.24100 Eigenvalues --- 0.24383 0.24589 0.24869 0.24999 0.25130 Eigenvalues --- 0.25364 0.25873 0.26188 0.27489 0.27971 Eigenvalues --- 0.28458 0.29408 0.29549 0.30748 0.31655 Eigenvalues --- 0.32518 0.32815 0.33803 0.34110 0.34477 Eigenvalues --- 0.34532 0.34576 0.34753 0.35092 0.35216 Eigenvalues --- 0.35300 0.35479 0.35503 0.35591 0.35616 Eigenvalues --- 0.35679 0.35834 0.36035 0.36205 0.36541 Eigenvalues --- 0.37423 0.40168 0.40570 0.42129 0.42474 Eigenvalues --- 0.43147 0.44272 0.45305 0.45584 0.46475 Eigenvalues --- 0.46645 0.46785 0.47450 0.47520 0.47811 Eigenvalues --- 0.47986 0.48564 0.49855 0.51629 0.52858 Eigenvalues --- 0.53441 0.53984 0.56649 0.58989 0.62340 Eigenvalues --- 0.65063 0.76066 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.11815116D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36503 0.63497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 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0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 -0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 -0.00000 -0.00000 -0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 -0.00000 0.00000 -3.12539 D87 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D88 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D89 -2.95282 0.00000 0.00001 0.00001 0.00002 -2.95280 D90 0.18911 0.00000 0.00001 0.00001 0.00002 0.18913 D91 0.19844 0.00000 0.00001 0.00001 0.00002 0.19846 D92 -2.94281 0.00000 0.00001 0.00001 0.00002 -2.94279 D93 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 -0.00000 0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 -0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02355 0.00000 0.00000 -0.00000 0.00000 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D106 -0.00530 0.00000 -0.00000 0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 -0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000021 0.000004 NO Predicted change in Energy=-1.369690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570292 2.611277 2 9 0 -3.549741 -0.898600 1.750516 3 9 0 -6.946879 -0.979043 -1.466044 4 8 0 -0.786283 0.289475 -1.237570 5 7 0 -2.181886 2.002426 0.774026 6 7 0 1.563625 -1.046312 0.241183 7 7 0 -1.975599 2.737070 -0.338063 8 7 0 -3.800794 3.472933 0.762422 9 7 0 8.679455 0.813945 -1.719932 10 6 0 -1.504198 -0.187922 -0.127179 11 6 0 -0.870561 -1.549403 0.280159 12 6 0 -1.370792 0.828626 1.032145 13 6 0 -2.977450 -0.400220 -0.488847 14 6 0 -0.778644 -2.495190 -0.919878 15 6 0 0.492555 -1.364304 0.895623 16 6 0 -3.933674 -0.750487 0.461866 17 6 0 -3.426303 -0.253491 -1.801894 18 6 0 2.660454 -0.940688 1.072215 19 6 0 -5.271357 -0.950453 0.169961 20 6 0 -4.760417 -0.446071 -2.148548 21 6 0 -3.280101 2.444270 1.407457 22 6 0 2.403996 -1.186003 2.393534 23 6 0 -5.659033 -0.791079 -1.152005 24 6 0 3.964015 -0.574783 0.486994 25 6 0 -2.969839 3.607834 -0.299343 26 6 0 5.149485 -0.668282 1.227204 27 6 0 4.019597 -0.123407 -0.837493 28 6 0 6.364291 -0.310035 0.664847 29 6 0 5.230588 0.235782 -1.410045 30 6 0 6.406779 0.144769 -0.658317 31 6 0 7.665772 0.515527 -1.247021 32 1 0 -1.528071 -1.981987 1.042074 33 1 0 -0.323297 1.131715 1.105253 34 1 0 -1.695442 0.405600 1.982866 35 1 0 -0.109860 -2.072052 -1.669943 36 1 0 -1.764808 -2.646825 -1.364733 37 1 0 -0.385493 -3.463417 -0.602740 38 1 0 -1.011311 1.229670 -1.350473 39 1 0 -2.700293 0.009830 -2.562145 40 1 0 -5.980349 -1.217473 0.943288 41 1 0 -5.107038 -0.333141 -3.168523 42 1 0 -3.647013 1.993306 2.319026 43 1 0 3.081736 -1.154219 3.233491 44 1 0 -3.091955 4.364675 -1.060516 45 1 0 5.129115 -1.036178 2.247498 46 1 0 3.099786 -0.057549 -1.406839 47 1 0 7.281042 -0.385336 1.238709 48 1 0 5.272539 0.587606 -2.434765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540700 4.239915 6.293988 0.000000 5 N 4.970708 3.352687 6.050804 2.988048 0.000000 6 N 2.561570 5.333519 8.680313 3.081089 4.858763 7 N 5.886850 4.478636 6.308364 2.866061 1.348703 8 N 7.036968 4.488837 5.889313 4.818885 2.187096 9 N 9.348559 12.826927 15.730912 9.492521 11.207187 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124660 6.347927 2.385807 3.818241 12 C 3.567367 2.871791 6.371920 2.404982 1.449933 13 C 4.983809 2.364454 4.128718 2.416087 2.828512 14 C 3.955598 4.166423 6.375274 2.802738 5.006690 15 C 1.746355 4.157870 7.814799 2.986792 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277917 17 C 6.213849 3.612619 3.610218 2.753721 3.643227 18 C 2.536359 6.247271 9.937056 4.327633 5.674425 19 C 6.522561 2.337692 2.341945 4.861527 4.316158 20 C 7.364251 4.107702 2.351698 4.143024 4.602760 21 C 5.811141 3.371228 5.781119 4.225925 1.342587 22 C 1.716544 5.995253 10.118203 5.053695 5.815427 23 C 7.468891 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626131 11.091681 5.127026 6.670569 25 C 7.006183 4.984591 6.182028 4.081629 2.085743 26 C 4.703887 8.717995 12.396458 6.498135 7.815820 27 C 4.970798 8.037014 11.017749 4.840147 6.750893 28 C 6.078688 9.990651 13.497241 7.423565 8.854182 29 C 6.288973 9.400539 12.238040 6.019582 7.926914 30 C 6.759036 10.296765 13.425183 7.217798 8.903238 31 C 8.193333 11.694986 14.690516 8.455083 10.162276 32 H 2.792828 2.400576 6.054753 3.302509 4.046588 33 H 3.272728 3.866327 7.412065 2.532301 2.078990 34 H 3.202504 2.278893 6.433492 3.348323 2.061013 35 H 4.394522 4.990922 6.926837 2.494253 5.183401 36 H 4.823689 3.993376 5.444780 3.097666 5.134567 37 H 3.897744 4.704101 7.068890 3.827250 5.915907 38 H 5.159532 4.537542 6.334251 0.973320 2.545760 39 H 6.413491 4.488413 4.495865 2.344384 3.920361 40 H 6.938327 2.580921 2.606896 5.831411 4.982441 41 H 8.317808 5.190555 2.588559 4.773379 5.436459 42 H 5.663624 2.948862 5.835300 4.871980 2.129250 43 H 2.453452 6.800077 11.076527 6.085739 6.612042 44 H 7.964299 5.984440 6.601531 4.685587 3.126338 45 H 4.431239 8.694163 12.634212 6.992496 8.053258 46 H 4.896680 7.408945 10.089011 3.905203 6.074185 47 H 6.782671 10.855011 14.494893 8.465759 9.770586 48 H 7.114450 9.877146 12.357467 6.183161 8.238113 6 7 8 9 10 6 N 0.000000 7 N 5.213023 0.000000 8 N 7.033652 2.254750 0.000000 9 N 7.611936 10.915042 12.999574 0.000000 10 C 3.206877 2.970231 4.412210 10.356032 0.000000 11 C 2.485937 4.469581 5.834612 10.039352 1.555972 12 C 3.570968 2.425989 3.601392 10.420250 1.547642 13 C 4.644539 3.296821 4.152696 11.784448 1.531779 14 C 2.988902 5.398866 6.897972 10.052169 2.545248 15 C 1.294837 4.943181 6.469115 8.866297 2.533184 16 C 5.509675 4.078848 4.236186 12.895687 2.562384 17 C 5.449965 3.631914 4.538964 12.153005 2.550188 18 C 1.380146 6.083402 7.830948 6.863177 4.398810 19 C 6.836025 4.971714 4.698927 14.188374 3.855027 20 C 6.787092 4.600593 4.975261 13.505611 3.841294 21 C 6.083260 2.198704 1.321112 12.468742 3.526667 22 C 2.314811 6.483284 7.928784 7.765423 4.756483 23 C 7.360225 5.165078 5.029899 14.439214 4.321658 24 C 2.458583 6.850409 8.760829 5.388365 5.516178 25 C 6.519627 1.322211 1.355001 12.063579 4.072531 26 C 3.738119 8.050671 9.872850 4.831491 6.807099 27 C 2.836740 6.661391 8.755107 4.834419 5.569652 28 C 4.875242 8.935572 10.846627 3.508631 7.909193 29 C 4.221011 7.702903 9.836900 3.510697 6.868960 30 C 5.067929 8.779911 10.830037 2.596129 7.935763 31 C 6.472270 9.935667 12.011088 1.157693 9.264838 32 H 3.327988 4.937060 5.916048 10.937985 2.141586 33 H 3.008471 2.718534 4.206164 9.440985 2.157511 34 H 3.970268 3.301659 3.915421 11.023427 2.200257 35 H 2.739544 5.327526 7.091279 9.251138 2.806108 36 H 4.027291 5.484962 6.791279 11.008439 2.765079 37 H 3.217711 6.406601 7.851172 10.085496 3.493784 38 H 3.787316 2.055986 4.156654 9.706713 1.936221 39 H 5.211054 3.592988 4.925133 11.439169 2.720076 40 H 7.578509 5.772200 5.175237 15.037595 4.716122 41 H 7.525454 5.219541 5.625372 13.909767 4.717131 42 H 6.380240 3.225978 2.153127 13.024818 3.915779 43 H 3.357114 7.312645 8.653666 7.729459 5.767029 44 H 7.255869 2.101734 2.149595 12.312945 4.911032 45 H 4.091225 8.449822 10.113397 5.636344 7.096441 46 H 2.460369 5.891664 8.049099 5.655991 4.780292 47 H 5.841302 9.895506 11.743942 3.485311 8.892979 48 H 4.856586 7.845499 10.043529 3.488452 7.200733 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880910 3.858387 2.488151 0.000000 16 C 3.170796 3.063851 1.393164 3.861012 4.489591 17 C 3.542055 3.664407 1.395382 3.579562 4.885484 18 C 3.669599 4.402615 5.874946 4.267588 2.215947 19 C 4.442734 4.372972 2.449243 4.874261 5.824134 20 C 4.716666 4.819877 2.436325 4.643601 6.140346 21 C 4.798553 2.529156 3.432010 6.006001 5.385179 22 C 3.914222 4.490115 6.155123 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174560 6.508718 24 C 4.936171 5.543186 7.011895 5.306606 3.583483 25 C 5.598203 3.471860 4.012538 6.514084 6.175619 26 C 6.157453 6.692742 8.310461 6.564318 4.720316 27 C 5.215003 5.784307 7.011195 5.353061 4.121109 28 C 7.350313 7.827066 9.413144 7.635953 5.970094 29 C 6.577818 7.063566 8.284020 6.618862 5.506844 30 C 7.530646 7.988487 9.401568 7.659510 6.298418 31 C 8.914325 9.324811 10.709416 8.971042 7.718790 32 H 1.095429 2.815027 2.635604 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634325 34 H 2.720603 1.090055 2.898665 4.204881 3.016950 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695300 3.756877 3.746366 39 H 3.722609 3.918791 2.131554 3.558778 4.902926 40 H 5.163318 5.044049 3.425830 5.671127 6.474745 41 H 5.596466 5.740631 3.423493 5.335340 6.995429 42 H 4.941301 2.862469 3.749857 6.234151 5.516851 43 H 4.949646 5.348141 7.151088 5.826767 3.494799 44 H 6.458198 4.454804 4.800431 7.240782 7.035367 45 H 6.334820 6.870471 8.579536 6.860220 4.840756 46 H 4.564564 5.169140 6.155724 4.606674 3.715722 47 H 8.289904 8.739028 10.402949 8.606366 6.867288 48 H 7.048070 7.497426 8.533740 6.958112 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766192 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755073 1.391803 8.104770 2.427126 0.000000 21 C 3.395258 4.195143 6.845475 4.125608 4.815660 22 C 6.639810 7.243175 1.368150 7.994423 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899683 7.743322 1.475005 9.248444 9.114733 25 C 4.528066 4.168434 7.366846 5.127885 4.802070 26 C 9.115716 9.104484 2.508685 10.478135 10.471449 27 C 8.083074 7.509223 2.482378 9.381939 8.883222 28 C 10.309379 10.096720 3.779164 11.663762 11.475750 29 C 9.405343 8.679556 3.761819 10.686178 10.041439 30 C 10.439409 9.907365 4.267072 11.758588 11.281673 31 C 11.792804 11.132538 5.705490 13.096802 12.495903 32 H 2.764084 3.831336 4.316128 3.979551 4.794493 33 H 4.122070 4.472018 3.633004 5.449173 5.724043 34 H 2.942731 4.213632 4.649259 4.232337 5.214211 35 H 4.573040 3.784623 4.058824 5.593235 4.949803 36 H 3.411237 2.946138 5.332219 4.186746 3.798863 37 H 4.591619 4.581280 4.295047 5.548307 5.534786 38 H 3.968098 2.869797 4.905276 5.021219 4.183399 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325601 4.698807 7.067320 3.990325 5.210513 43 H 7.553866 8.277741 2.212282 8.899489 9.537672 44 H 5.402872 4.689230 8.110834 5.874900 5.206809 45 H 9.241443 9.497651 2.735818 10.606287 10.838648 46 H 7.310389 6.540971 2.668080 8.565022 7.904674 47 H 11.247520 11.131483 4.656820 12.610484 12.508955 48 H 9.743476 8.762296 4.632232 10.969228 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762106 8.816987 0.000000 24 C 7.901845 2.538138 9.764024 0.000000 25 C 2.088854 7.688339 5.225824 8.135781 0.000000 26 C 8.987680 3.027552 11.067962 1.400711 9.302630 27 C 8.057193 3.765476 9.706729 1.400391 7.941283 28 C 10.057434 4.409038 12.169334 2.421374 10.168842 29 C 9.232961 4.947556 10.940972 2.420740 8.935960 30 C 10.168125 5.206440 12.112116 2.792237 10.002132 31 C 11.427092 6.620810 13.389051 4.230672 11.116504 32 H 4.774397 4.233342 4.826706 5.696608 5.926566 33 H 3.249126 3.803894 6.104296 4.655687 3.886932 34 H 2.645452 4.416700 5.193219 5.935337 4.133626 35 H 6.318068 4.859671 5.718607 4.846715 6.505315 36 H 5.991695 5.799784 4.319032 6.367233 6.458166 37 H 6.878984 4.684604 5.937450 5.333849 7.534818 38 H 3.772114 5.614035 5.071897 5.602339 3.255207 39 H 4.692593 7.214051 3.374032 7.352008 4.258939 40 H 4.573309 8.508904 2.162246 9.975551 5.821588 41 H 5.656086 9.385067 2.140269 9.782903 5.322696 42 H 1.081180 6.835808 4.883552 8.238881 3.149780 43 H 7.533691 1.079755 9.785985 2.942347 8.472286 44 H 3.132769 8.540841 5.760213 8.750986 1.080327 45 H 9.139700 2.733139 11.313746 2.160953 9.677102 46 H 7.408261 4.024967 8.793175 2.145000 7.176484 47 H 10.934940 5.075458 13.165322 3.406412 11.108176 48 H 9.558113 5.889541 11.092588 3.405886 9.034301 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808072 6.145219 8.076330 7.524019 8.389056 33 H 5.762483 4.920399 6.855395 6.162391 7.026960 34 H 6.969739 6.394994 8.198085 7.714309 8.525834 35 H 6.166421 4.641401 7.104265 5.823575 6.957317 36 H 7.644620 6.332848 8.698393 7.566177 8.664112 37 H 6.465095 5.533136 7.557128 6.773196 7.691362 38 H 6.942770 5.234883 7.799469 6.320812 7.528887 39 H 8.742884 6.938955 9.627174 8.017310 9.304919 40 H 11.146992 10.216021 12.381079 11.547087 12.564305 41 H 11.163825 9.421951 12.094902 10.501544 11.793960 42 H 9.254972 8.556927 10.405186 9.788087 10.647083 43 H 2.921799 4.302914 4.252734 5.302084 5.281046 44 H 9.923994 8.412300 10.688797 9.297024 10.401698 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350934 3.339253 0.000000 34 H 9.903361 2.571707 1.783319 0.000000 35 H 8.205783 3.061775 4.243983 4.689973 0.000000 36 H 9.947369 2.508141 4.738792 4.530842 1.778305 37 H 9.003886 2.491090 4.902688 4.834317 1.775048 38 H 8.707036 4.038076 2.552166 3.501182 3.437446 39 H 10.461385 4.281569 4.512045 4.671562 3.441017 40 H 13.929011 4.518520 6.127573 4.698460 6.482432 41 H 12.944384 5.766873 6.579904 6.222663 5.499212 42 H 11.953226 4.682252 3.641795 2.538197 6.704510 43 H 6.623928 5.170864 4.620514 5.178661 5.922193 44 H 11.427135 6.866348 4.775778 5.185238 7.120094 45 H 4.588472 6.831232 5.977732 6.980210 6.623160 46 H 4.604583 5.578324 4.409360 5.890570 3.798588 47 H 2.671783 8.954800 7.755336 9.041937 8.119773 48 H 2.672732 8.058506 6.643882 8.252354 6.052186 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793310 0.000000 39 H 3.060514 4.610967 2.410149 0.000000 40 H 5.014060 6.223896 5.995097 4.955109 0.000000 41 H 4.447167 6.218911 4.745805 2.505543 4.295545 42 H 6.216397 6.996432 4.582061 5.353157 4.200740 43 H 6.845475 5.663103 6.591562 8.268995 9.347215 44 H 7.142479 8.295392 3.773780 4.623091 6.596849 45 H 7.947866 6.665302 7.468889 9.248051 11.187226 46 H 5.510934 4.938996 4.308275 5.914405 9.450787 47 H 9.680891 8.464118 8.836019 10.687830 13.290757 48 H 7.818616 7.195862 6.408955 7.994754 11.886843 41 42 43 44 45 41 H 0.000000 42 H 6.136548 0.000000 43 H 10.426695 7.484600 0.000000 44 H 5.529352 4.165667 9.327977 0.000000 45 H 11.601999 9.284574 2.275495 10.377773 0.000000 46 H 8.398300 7.975423 4.768193 7.616670 4.293026 47 H 13.148801 11.235988 4.712166 11.638218 2.464151 48 H 10.446138 10.204554 6.321606 9.280063 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234291425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2687 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000053 -0.000003191 -0.000001852 2 9 0.000000001 -0.000002322 -0.000000982 3 9 0.000000011 0.000001163 -0.000001080 4 8 -0.000000114 0.000001322 0.000000400 5 7 -0.000000167 -0.000001100 0.000002428 6 7 0.000000153 -0.000000331 -0.000001011 7 7 0.000000017 0.000000453 0.000003498 8 7 -0.000000019 -0.000000862 0.000004280 9 7 -0.000000090 0.000002638 0.000001155 10 6 0.000000031 -0.000000117 -0.000000028 11 6 0.000000102 -0.000000370 -0.000001726 12 6 -0.000000144 -0.000001303 0.000001074 13 6 0.000000056 0.000000372 -0.000000531 14 6 0.000000191 0.000001017 -0.000002758 15 6 0.000000131 -0.000000851 -0.000001384 16 6 0.000000022 -0.000000909 -0.000000632 17 6 0.000000081 0.000001850 -0.000000136 18 6 -0.000000079 -0.000001022 -0.000001084 19 6 0.000000052 -0.000000612 -0.000001030 20 6 -0.000000066 0.000002126 -0.000000422 21 6 -0.000000187 -0.000002129 0.000002880 22 6 0.000000137 -0.000002603 -0.000001192 23 6 0.000000210 0.000000962 -0.000000879 24 6 0.000000037 -0.000000324 -0.000000545 25 6 -0.000000651 -0.000000198 0.000004102 26 6 0.000000083 -0.000001027 -0.000000642 27 6 -0.000000026 0.000001209 0.000000020 28 6 -0.000000051 -0.000000345 -0.000000183 29 6 0.000000037 0.000002002 0.000000456 30 6 -0.000000059 0.000001211 0.000000327 31 6 0.000000039 0.000002037 0.000000732 32 1 0.000000118 -0.000001374 -0.000002226 33 1 -0.000000127 -0.000001309 0.000001427 34 1 -0.000000066 -0.000002470 0.000000633 35 1 0.000000169 0.000001952 -0.000002329 36 1 0.000000184 0.000001450 -0.000002994 37 1 0.000000254 0.000000671 -0.000003949 38 1 -0.000000076 0.000001481 0.000001565 39 1 0.000000030 0.000002776 0.000000101 40 1 0.000000083 -0.000001573 -0.000001337 41 1 0.000000051 0.000003320 -0.000000283 42 1 -0.000000201 -0.000002993 0.000002492 43 1 0.000000064 -0.000003575 -0.000001198 44 1 -0.000000310 0.000001001 0.000005239 45 1 0.000000048 -0.000002257 -0.000001044 46 1 0.000000012 0.000001850 0.000000078 47 1 0.000000015 -0.000000909 -0.000000272 48 1 -0.000000040 0.000003215 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005239 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000046 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= -2.27D-12 DEPred=-1.37D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00171 0.00277 0.00395 0.00592 0.00678 Eigenvalues --- 0.00890 0.01036 0.01237 0.01491 0.01518 Eigenvalues --- 0.01740 0.01843 0.01910 0.02095 0.02110 Eigenvalues --- 0.02149 0.02158 0.02181 0.02188 0.02197 Eigenvalues --- 0.02206 0.02213 0.02215 0.02237 0.02265 Eigenvalues --- 0.02272 0.02278 0.02281 0.02340 0.02499 Eigenvalues --- 0.02508 0.02656 0.02838 0.03210 0.03997 Eigenvalues --- 0.04869 0.04996 0.05270 0.05543 0.05620 Eigenvalues --- 0.05746 0.05885 0.06088 0.06652 0.06824 Eigenvalues --- 0.07951 0.08279 0.08342 0.09285 0.12697 Eigenvalues --- 0.14523 0.15687 0.15886 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16015 0.16020 Eigenvalues --- 0.16056 0.16076 0.16137 0.16486 0.17605 Eigenvalues --- 0.18282 0.20182 0.21044 0.22032 0.22282 Eigenvalues --- 0.22648 0.23145 0.23506 0.24055 0.24110 Eigenvalues --- 0.24367 0.24620 0.24873 0.25008 0.25214 Eigenvalues --- 0.25415 0.25893 0.26174 0.27506 0.28210 Eigenvalues --- 0.28678 0.29410 0.30007 0.30885 0.31618 Eigenvalues --- 0.32144 0.33119 0.33835 0.34129 0.34503 Eigenvalues --- 0.34546 0.34576 0.34764 0.35106 0.35224 Eigenvalues --- 0.35403 0.35479 0.35503 0.35612 0.35614 Eigenvalues --- 0.35677 0.35857 0.36050 0.36210 0.36556 Eigenvalues --- 0.37424 0.40173 0.40425 0.42079 0.42520 Eigenvalues --- 0.43151 0.44367 0.45461 0.45801 0.46542 Eigenvalues --- 0.46750 0.46802 0.47516 0.47551 0.47884 Eigenvalues --- 0.48520 0.49056 0.49843 0.51746 0.52886 Eigenvalues --- 0.53495 0.53990 0.56666 0.59266 0.62379 Eigenvalues --- 0.65284 0.77395 1.29455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.14707813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66687 0.33313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 -0.00000 0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 -0.00000 0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 -0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.105506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570316 2.611272 2 9 0 -3.549736 -0.898596 1.750521 3 9 0 -6.946886 -0.979033 -1.466027 4 8 0 -0.786287 0.289466 -1.237578 5 7 0 -2.181875 2.002427 0.774019 6 7 0 1.563624 -1.046314 0.241182 7 7 0 -1.975587 2.737068 -0.338072 8 7 0 -3.800781 3.472936 0.762411 9 7 0 8.679450 0.813970 -1.719921 10 6 0 -1.504198 -0.187926 -0.127182 11 6 0 -0.870562 -1.549408 0.280155 12 6 0 -1.370785 0.828624 1.032138 13 6 0 -2.977452 -0.400221 -0.488845 14 6 0 -0.778646 -2.495194 -0.919883 15 6 0 0.492554 -1.364311 0.895620 16 6 0 -3.933674 -0.750485 0.461872 17 6 0 -3.426309 -0.253492 -1.801890 18 6 0 2.660452 -0.940696 1.072214 19 6 0 -5.271357 -0.950447 0.169972 20 6 0 -4.760425 -0.446069 -2.148539 21 6 0 -3.280091 2.444273 1.407448 22 6 0 2.403995 -1.186021 2.393532 23 6 0 -5.659038 -0.791073 -1.151993 24 6 0 3.964012 -0.574785 0.486996 25 6 0 -2.969828 3.607831 -0.299356 26 6 0 5.149482 -0.668279 1.227207 27 6 0 4.019595 -0.123406 -0.837490 28 6 0 6.364287 -0.310026 0.664853 29 6 0 5.230584 0.235790 -1.410040 30 6 0 6.406775 0.144780 -0.658310 31 6 0 7.665767 0.515545 -1.247012 32 1 0 -1.528073 -1.981992 1.042069 33 1 0 -0.323289 1.131710 1.105243 34 1 0 -1.695434 0.405602 1.982862 35 1 0 -0.109860 -2.072055 -1.669946 36 1 0 -1.764809 -2.646826 -1.364739 37 1 0 -0.385497 -3.463422 -0.602745 38 1 0 -1.011310 1.229662 -1.350480 39 1 0 -2.700301 0.009825 -2.562145 40 1 0 -5.980348 -1.217463 0.943302 41 1 0 -5.107049 -0.333139 -3.168513 42 1 0 -3.647003 1.993313 2.319018 43 1 0 3.081735 -1.154244 3.233489 44 1 0 -3.091943 4.364670 -1.060531 45 1 0 5.129112 -1.036176 2.247501 46 1 0 3.099784 -0.057550 -1.406837 47 1 0 7.281038 -0.385324 1.238716 48 1 0 5.272535 0.587616 -2.434759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431593 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540710 4.239915 6.293986 0.000000 5 N 4.970720 3.352691 6.050804 2.988047 0.000000 6 N 2.561569 5.333514 8.680315 3.081091 4.858755 7 N 5.886863 4.478641 6.308368 2.866061 1.348703 8 N 7.036980 4.488839 5.889307 4.818881 2.187096 9 N 9.348559 12.826919 15.730916 9.492520 11.207165 10 C 3.803965 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124661 6.347928 2.385806 3.818242 12 C 3.567378 2.871793 6.371919 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828512 14 C 3.955593 4.166428 6.375281 2.802734 5.006690 15 C 1.746355 4.157867 7.814799 2.986795 4.301428 16 C 5.213865 1.352761 3.584477 3.725006 3.277919 17 C 6.213851 3.612619 3.610218 2.753719 3.643225 18 C 2.536359 6.247265 9.937056 4.327638 5.674419 19 C 6.522558 2.337692 2.341945 4.861527 4.316160 20 C 7.364252 4.107702 2.351698 4.143023 4.602759 21 C 5.811153 3.371229 5.781114 4.225922 1.342586 22 C 1.716544 5.995247 10.118202 5.053703 5.815430 23 C 7.468889 3.589610 1.338842 4.991853 4.858376 24 C 3.982970 7.626124 11.091682 5.127029 6.670557 25 C 7.006196 4.984594 6.182025 4.081625 2.085743 26 C 4.703887 8.717987 12.396459 6.498138 7.815808 27 C 4.970798 8.037008 11.017752 4.840148 6.750878 28 C 6.078688 9.990643 13.497242 7.423567 8.854166 29 C 6.288973 9.400532 12.238044 6.019582 7.926896 30 C 6.759036 10.296758 13.425186 7.217799 8.903220 31 C 8.193333 11.694978 14.690520 8.455082 10.162256 32 H 2.792826 2.400577 6.054751 3.302508 4.046592 33 H 3.272743 3.866328 7.412064 2.532302 2.078990 34 H 3.202514 2.278893 6.433490 3.348323 2.061013 35 H 4.394518 4.990927 6.926846 2.494249 5.183398 36 H 4.823685 3.993384 5.444788 3.097658 5.134567 37 H 3.897736 4.704105 7.068895 3.827246 5.915907 38 H 5.159541 4.537543 6.334252 0.973320 2.545758 39 H 6.413495 4.488413 4.495865 2.344381 3.920358 40 H 6.938322 2.580921 2.606896 5.831410 4.982444 41 H 8.317809 5.190555 2.588559 4.773378 5.436457 42 H 5.663635 2.948862 5.835292 4.871978 2.129250 43 H 2.453452 6.800071 11.076524 6.085748 6.612047 44 H 7.964312 5.984443 6.601528 4.685584 3.126338 45 H 4.431238 8.694155 12.634211 6.992500 8.053248 46 H 4.896681 7.408940 10.089015 3.905204 6.074172 47 H 6.782671 10.855002 14.494894 8.465761 9.770570 48 H 7.114450 9.877139 12.357471 6.183159 8.238093 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033644 2.254750 0.000000 9 N 7.611936 10.915018 12.999548 0.000000 10 C 3.206875 2.970232 4.412209 10.356027 0.000000 11 C 2.485937 4.469582 5.834611 10.039352 1.555972 12 C 3.570961 2.425989 3.601391 10.420234 1.547642 13 C 4.644539 3.296824 4.152693 11.784446 1.531779 14 C 2.988904 5.398864 6.897969 10.052174 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533184 16 C 5.509673 4.078853 4.236186 12.895683 2.562384 17 C 5.449967 3.631916 4.538958 12.153008 2.550188 18 C 1.380146 6.083397 7.830942 6.863177 4.398809 19 C 6.836024 4.971718 4.698925 14.188372 3.855027 20 C 6.787095 4.600595 4.975253 13.505616 3.841294 21 C 6.083251 2.198704 1.321112 12.468718 3.526664 22 C 2.314811 6.483288 7.928788 7.765423 4.756486 23 C 7.360226 5.165081 5.029894 14.439216 4.321658 24 C 2.458583 6.850397 8.760817 5.388365 5.516176 25 C 6.519619 1.322211 1.355001 12.063555 4.072529 26 C 3.738119 8.050658 9.872837 4.831491 6.807096 27 C 2.836739 6.661376 8.755092 4.834419 5.569648 28 C 4.875242 8.935555 10.846609 3.508631 7.909190 29 C 4.221010 7.702883 9.836881 3.510697 6.868955 30 C 5.067929 8.779892 10.830017 2.596129 7.935759 31 C 6.472270 9.935645 12.011064 1.157693 9.264834 32 H 3.327988 4.937063 5.916050 10.937986 2.141586 33 H 3.008460 2.718533 4.206165 9.440965 2.157512 34 H 3.970260 3.301659 3.915421 11.023410 2.200257 35 H 2.739545 5.327522 7.091275 9.251141 2.806108 36 H 4.027293 5.484961 6.791277 11.008443 2.765078 37 H 3.217716 6.406600 7.851171 10.085506 3.493783 38 H 3.787313 2.055985 4.156650 9.706705 1.936222 39 H 5.211058 3.592988 4.925126 11.439175 2.720076 40 H 7.578507 5.772205 5.175237 15.037592 4.716122 41 H 7.525458 5.219543 5.625363 13.909775 4.717131 42 H 6.380233 3.225978 2.153127 13.024797 3.915778 43 H 3.357114 7.312651 8.653673 7.729460 5.767032 44 H 7.255861 2.101734 2.149595 12.312919 4.911030 45 H 4.091226 8.449812 10.113386 5.636345 7.096439 46 H 2.460368 5.891650 8.049085 5.655992 4.780289 47 H 5.841302 9.895489 11.743924 3.485312 8.892976 48 H 4.856585 7.845477 10.043507 3.488452 7.200728 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880908 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861017 4.489589 17 C 3.542055 3.664406 1.395382 3.579565 4.885486 18 C 3.669599 4.402610 5.874945 4.267588 2.215947 19 C 4.442735 4.372973 2.449243 4.874267 5.824133 20 C 4.716667 4.819877 2.436325 4.643606 6.140347 21 C 4.798553 2.529156 3.432006 6.005999 5.385177 22 C 3.914222 4.490117 6.155124 4.777222 2.434981 23 C 5.055257 5.077693 2.789881 5.174566 6.508718 24 C 4.936171 5.543176 7.011894 5.306608 3.583483 25 C 5.598202 3.471859 4.012536 6.514080 6.175618 26 C 6.157453 6.692731 8.310460 6.564321 4.720317 27 C 5.215002 5.784294 7.011194 5.353062 4.121108 28 C 7.350313 7.827053 9.413142 7.635957 5.970094 29 C 6.577817 7.063552 8.284019 6.618865 5.506843 30 C 7.530646 7.988473 9.401567 7.659514 6.298418 31 C 8.914325 9.324796 10.709415 8.971046 7.718790 32 H 1.095429 2.815031 2.635602 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178865 2.634324 34 H 2.720604 1.090055 2.898665 4.204883 3.016948 35 H 2.157481 4.159944 3.523225 1.090374 2.728724 36 H 2.170180 4.240169 2.699061 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442729 2.695301 3.756873 3.746368 39 H 3.722609 3.918790 2.131554 3.558778 4.902928 40 H 5.163319 5.044050 3.425830 5.671134 6.474743 41 H 5.596467 5.740630 3.423493 5.335344 6.995431 42 H 4.941301 2.862469 3.749853 6.234151 5.516850 43 H 4.949646 5.348144 7.151089 5.826764 3.494799 44 H 6.458196 4.454804 4.800430 7.240778 7.035366 45 H 6.334821 6.870462 8.579535 6.860223 4.840757 46 H 4.564562 5.169129 6.155723 4.606674 3.715721 47 H 8.289905 8.739015 10.402947 8.606370 6.867288 48 H 7.048069 7.497411 8.533739 6.958115 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395256 4.195137 6.845469 4.125605 4.815653 22 C 6.639808 7.243178 1.368150 7.994420 8.515095 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899680 7.743325 1.475005 9.248442 9.114736 25 C 4.528066 4.168429 7.366842 5.127885 4.802064 26 C 9.115713 9.104487 2.508685 10.478132 10.471452 27 C 8.083072 7.509226 2.482378 9.381938 8.883226 28 C 10.309375 10.096722 3.779164 11.663759 11.475753 29 C 9.405340 8.679559 3.761819 10.686177 10.041443 30 C 10.439405 9.907368 4.267072 11.758586 11.281677 31 C 11.792801 11.132541 5.705490 13.096800 12.495908 32 H 2.764083 3.831334 4.316127 3.979550 4.794491 33 H 4.122070 4.472018 3.632998 5.449173 5.724042 34 H 2.942731 4.213631 4.649252 4.232336 5.214210 35 H 4.573046 3.784629 4.058824 5.593242 4.949812 36 H 3.411245 2.946139 5.332219 4.186755 3.798867 37 H 4.591622 4.581282 4.295049 5.548312 5.534790 38 H 3.968099 2.869797 4.905277 5.021220 4.183400 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325598 4.698800 7.067314 3.990319 5.210505 43 H 7.553863 8.277744 2.212282 8.899485 9.537674 44 H 5.402873 4.689226 8.110830 5.874900 5.206804 45 H 9.241439 9.497653 2.735818 10.606284 10.838651 46 H 7.310387 6.540975 2.668080 8.565022 7.904680 47 H 11.247515 11.131485 4.656820 12.610480 12.508958 48 H 9.743473 8.762299 4.632232 10.969227 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762100 8.816986 0.000000 24 C 7.901833 2.538138 9.764024 0.000000 25 C 2.088854 7.688344 5.225820 8.135771 0.000000 26 C 8.987667 3.027552 11.067962 1.400711 9.302619 27 C 8.057179 3.765477 9.706731 1.400391 7.941269 28 C 10.057417 4.409038 12.169334 2.421374 10.168826 29 C 9.232942 4.947556 10.940974 2.420740 8.935941 30 C 10.168106 5.206440 12.112118 2.792237 10.002113 31 C 11.427071 6.620811 13.389052 4.230673 11.116482 32 H 4.774400 4.233342 4.826704 5.696608 5.926568 33 H 3.249127 3.803899 6.104296 4.655675 3.886932 34 H 2.645452 4.416699 5.193218 5.935326 4.133626 35 H 6.318065 4.859669 5.718616 4.846716 6.505309 36 H 5.991694 5.799783 4.319039 6.367235 6.458161 37 H 6.878984 4.684602 5.937454 5.333853 7.534815 38 H 3.772110 5.614041 5.071898 5.602337 3.255202 39 H 4.692586 7.214056 3.374032 7.352013 4.258932 40 H 4.573307 8.508899 2.162246 9.975548 5.821588 41 H 5.656078 9.385070 2.140268 9.782908 5.322689 42 H 1.081180 6.835810 4.883544 8.238870 3.149780 43 H 7.533696 1.079755 9.785983 2.942347 8.472294 44 H 3.132769 8.540847 5.760211 8.750975 1.080327 45 H 9.139689 2.733138 11.313745 2.160953 9.677093 46 H 7.408247 4.024968 8.793178 2.145000 7.176470 47 H 10.934923 5.075457 13.165322 3.406412 11.108160 48 H 9.558093 5.889542 11.092591 3.405886 9.034279 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808073 6.145218 8.076331 7.524018 8.389056 33 H 5.762470 4.920383 6.855379 6.162372 7.026942 34 H 6.969728 6.394981 8.198071 7.714295 8.525820 35 H 6.166423 4.641402 7.104268 5.823577 6.957320 36 H 7.644623 6.332849 8.698396 7.566179 8.664115 37 H 6.465102 5.533141 7.557136 6.773202 7.691370 38 H 6.942767 5.234878 7.799464 6.320805 7.528881 39 H 8.742889 6.938961 9.627179 8.017315 9.304925 40 H 11.146987 10.216019 12.381074 11.547085 12.564302 41 H 11.163830 9.421957 12.094908 10.501551 11.793968 42 H 9.254959 8.556913 10.405170 9.788070 10.647066 43 H 2.921798 4.302915 4.252733 5.302085 5.281046 44 H 9.923982 8.412286 10.688781 9.297004 10.401678 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350915 3.339257 0.000000 34 H 9.903345 2.571713 1.783319 0.000000 35 H 8.205787 3.061775 4.243977 4.689972 0.000000 36 H 9.947373 2.508142 4.738790 4.530846 1.778305 37 H 9.003895 2.491090 4.902686 4.834320 1.775048 38 H 8.707028 4.038076 2.552164 3.501181 3.437442 39 H 10.461390 4.281567 4.512044 4.671561 3.441021 40 H 13.929008 4.518519 6.127573 4.698459 6.482439 41 H 12.944392 5.766870 6.579904 6.222662 5.499221 42 H 11.953206 4.682255 3.641797 2.538198 6.704509 43 H 6.623928 5.170863 4.620521 5.178661 5.922190 44 H 11.427112 6.866349 4.775778 5.185239 7.120088 45 H 4.588472 6.831234 5.977723 6.980200 6.623162 46 H 4.604583 5.578323 4.409344 5.890559 3.798589 47 H 2.671783 8.954801 7.755321 9.041923 8.119776 48 H 2.672732 8.058505 6.643862 8.252339 6.052187 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949066 4.793307 0.000000 39 H 3.060510 4.610966 2.410150 0.000000 40 H 5.014070 6.223902 5.995098 4.955109 0.000000 41 H 4.447170 6.218914 4.745805 2.505543 4.295545 42 H 6.216399 6.996433 4.582058 5.353150 4.200736 43 H 6.845473 5.663099 6.591571 8.269000 9.347209 44 H 7.142473 8.295387 3.773776 4.623084 6.596851 45 H 7.947870 6.665309 7.468888 9.248055 11.187221 46 H 5.510934 4.938999 4.308270 5.914411 9.450786 47 H 9.680895 8.464126 8.836015 10.687835 13.290752 48 H 7.818617 7.195868 6.408947 7.994760 11.886841 41 42 43 44 45 41 H 0.000000 42 H 6.136539 0.000000 43 H 10.426698 7.484604 0.000000 44 H 5.529345 4.165666 9.327987 0.000000 45 H 11.602003 9.284564 2.275492 10.377764 0.000000 46 H 8.398307 7.975410 4.768195 7.616656 4.293026 47 H 13.148806 11.235971 4.712165 11.638202 2.464151 48 H 10.446146 10.204536 6.321607 9.280040 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619753 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2236088479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3609 844. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2291 1051. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000005 -0.000002806 -0.000001599 2 9 0.000000056 -0.000002341 -0.000000980 3 9 0.000000119 0.000001166 -0.000001078 4 8 0.000000042 0.000001436 0.000000554 5 7 0.000000043 -0.000001039 0.000002397 6 7 -0.000000105 -0.000000251 -0.000000939 7 7 -0.000000508 -0.000000018 0.000003133 8 7 -0.000000486 -0.000001388 0.000003967 9 7 -0.000000055 0.000002574 0.000001117 10 6 0.000000007 0.000000063 -0.000000254 11 6 0.000000188 -0.000000491 -0.000001659 12 6 -0.000000105 -0.000001297 0.000001050 13 6 0.000000053 0.000000349 -0.000000227 14 6 0.000000198 0.000001002 -0.000002809 15 6 0.000000265 -0.000001140 -0.000001710 16 6 0.000000041 -0.000000863 -0.000000744 17 6 -0.000000070 0.000001860 -0.000000279 18 6 0.000000022 -0.000001047 -0.000001090 19 6 0.000000090 -0.000000627 -0.000001033 20 6 0.000000056 0.000002140 -0.000000416 21 6 -0.000000266 -0.000001802 0.000003053 22 6 0.000000103 -0.000002689 -0.000001271 23 6 0.000000018 0.000000901 -0.000000882 24 6 0.000000061 -0.000000289 -0.000000454 25 6 0.000000119 0.000000412 0.000004627 26 6 0.000000029 -0.000001068 -0.000000626 27 6 0.000000038 0.000001297 -0.000000019 28 6 0.000000047 -0.000000307 -0.000000241 29 6 -0.000000019 0.000002001 0.000000401 30 6 -0.000000056 0.000001199 0.000000363 31 6 -0.000000054 0.000002042 0.000000802 32 1 0.000000102 -0.000001348 -0.000002199 33 1 -0.000000090 -0.000001347 0.000001448 34 1 -0.000000065 -0.000002509 0.000000627 35 1 0.000000131 0.000001909 -0.000002285 36 1 0.000000177 0.000001435 -0.000003005 37 1 0.000000244 0.000000673 -0.000003940 38 1 -0.000000107 0.000001479 0.000001557 39 1 -0.000000005 0.000002798 0.000000116 40 1 0.000000069 -0.000001586 -0.000001350 41 1 0.000000047 0.000003314 -0.000000281 42 1 -0.000000167 -0.000003057 0.000002481 43 1 0.000000085 -0.000003573 -0.000001159 44 1 -0.000000321 0.000000976 0.000005234 45 1 0.000000046 -0.000002264 -0.000001047 46 1 0.000000007 0.000001855 0.000000083 47 1 0.000000003 -0.000000933 -0.000000293 48 1 -0.000000022 0.000003199 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000070 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= 1.82D-12 DEPred=-6.11D-12 R=-2.98D-01 Trust test=-2.98D-01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00224 0.00277 0.00408 0.00578 0.00668 Eigenvalues --- 0.00897 0.01034 0.01221 0.01500 0.01528 Eigenvalues --- 0.01728 0.01845 0.01909 0.02095 0.02115 Eigenvalues --- 0.02149 0.02157 0.02179 0.02188 0.02197 Eigenvalues --- 0.02206 0.02214 0.02218 0.02237 0.02263 Eigenvalues --- 0.02273 0.02281 0.02283 0.02343 0.02491 Eigenvalues --- 0.02509 0.02665 0.02834 0.03199 0.03997 Eigenvalues --- 0.04878 0.05016 0.05257 0.05543 0.05622 Eigenvalues --- 0.05746 0.05893 0.06077 0.06672 0.06801 Eigenvalues --- 0.07930 0.08287 0.08359 0.09290 0.12723 Eigenvalues --- 0.14577 0.15684 0.15873 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16013 0.16019 Eigenvalues --- 0.16050 0.16070 0.16136 0.16466 0.17627 Eigenvalues --- 0.18278 0.20073 0.21031 0.22058 0.22304 Eigenvalues --- 0.22669 0.23111 0.23505 0.24068 0.24109 Eigenvalues --- 0.24322 0.24607 0.24873 0.25009 0.25186 Eigenvalues --- 0.25399 0.25886 0.26166 0.27498 0.28116 Eigenvalues --- 0.28644 0.29406 0.29870 0.30912 0.31670 Eigenvalues --- 0.32322 0.33034 0.33786 0.34130 0.34498 Eigenvalues --- 0.34542 0.34575 0.34766 0.35108 0.35224 Eigenvalues --- 0.35375 0.35479 0.35503 0.35599 0.35616 Eigenvalues --- 0.35676 0.35842 0.36038 0.36219 0.36558 Eigenvalues --- 0.37429 0.40194 0.40414 0.42085 0.42512 Eigenvalues --- 0.43149 0.44387 0.45489 0.45759 0.46569 Eigenvalues --- 0.46724 0.46788 0.47505 0.47548 0.47880 Eigenvalues --- 0.48497 0.48632 0.49873 0.51808 0.52887 Eigenvalues --- 0.53460 0.53999 0.56708 0.59221 0.62793 Eigenvalues --- 0.65221 0.78327 1.29438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.17615144D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23713647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 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-0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.780215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570245 2.611288 2 9 0 -3.549755 -0.898623 1.750503 3 9 0 -6.946861 -0.979075 -1.466091 4 8 0 -0.786279 0.289502 -1.237547 5 7 0 -2.181915 2.002428 0.774049 6 7 0 1.563630 -1.046302 0.241186 7 7 0 -1.975624 2.737081 -0.338034 8 7 0 -3.800823 3.472934 0.762453 9 7 0 8.679471 0.813875 -1.719965 10 6 0 -1.504201 -0.187908 -0.127166 11 6 0 -0.870557 -1.549387 0.280168 12 6 0 -1.370815 0.828631 1.032166 13 6 0 -2.977448 -0.400216 -0.488850 14 6 0 -0.778637 -2.495172 -0.919870 15 6 0 0.492559 -1.364282 0.895630 16 6 0 -3.933678 -0.750503 0.461850 17 6 0 -3.426290 -0.253480 -1.801901 18 6 0 2.660460 -0.940669 1.072216 19 6 0 -5.271355 -0.950481 0.169930 20 6 0 -4.760399 -0.446073 -2.148569 21 6 0 -3.280133 2.444266 1.407480 22 6 0 2.404001 -1.185964 2.393539 23 6 0 -5.659020 -0.791099 -1.152038 24 6 0 3.964022 -0.574780 0.486989 25 6 0 -2.969865 3.607844 -0.299309 26 6 0 5.149491 -0.668268 1.227202 27 6 0 4.019607 -0.123432 -0.837508 28 6 0 6.364299 -0.310039 0.664838 29 6 0 5.230600 0.235739 -1.410067 30 6 0 6.406790 0.144736 -0.658336 31 6 0 7.665785 0.515474 -1.247047 32 1 0 -1.528064 -1.981975 1.042083 33 1 0 -0.323323 1.131728 1.105288 34 1 0 -1.695472 0.405596 1.982881 35 1 0 -0.109860 -2.072027 -1.669938 36 1 0 -1.764801 -2.646816 -1.364721 37 1 0 -0.385476 -3.463396 -0.602735 38 1 0 -1.011317 1.229695 -1.350448 39 1 0 -2.700276 0.009855 -2.562143 40 1 0 -5.980351 -1.217516 0.943248 41 1 0 -5.107011 -0.333137 -3.168546 42 1 0 -3.647047 1.993294 2.319043 43 1 0 3.081742 -1.154172 3.233495 44 1 0 -3.091979 4.364692 -1.060475 45 1 0 5.129119 -1.036142 2.247504 46 1 0 3.099797 -0.057581 -1.406855 47 1 0 7.281050 -0.385333 1.238702 48 1 0 5.272553 0.587541 -2.434794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431607 0.000000 3 F 8.726004 4.679025 0.000000 4 O 4.540682 4.239915 6.293988 0.000000 5 N 4.970690 3.352692 6.050810 2.988049 0.000000 6 N 2.561569 5.333531 8.680310 3.081087 4.858786 7 N 5.886828 4.478640 6.308370 2.866062 1.348703 8 N 7.036950 4.488852 5.889342 4.818892 2.187096 9 N 9.348560 12.826955 15.730905 9.492530 11.207251 10 C 3.803950 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124657 6.347925 2.385807 3.818241 12 C 3.567350 2.871793 6.371921 2.404983 1.449933 13 C 4.983808 2.364454 4.128718 2.416088 2.828513 14 C 3.955606 4.166408 6.375256 2.802746 5.006691 15 C 1.746356 4.157878 7.814799 2.986783 4.301433 16 C 5.213873 1.352761 3.584477 3.725007 3.277922 17 C 6.213847 3.612620 3.610218 2.753722 3.643227 18 C 2.536359 6.247288 9.937056 4.327625 5.674444 19 C 6.522570 2.337692 2.341945 4.861528 4.316164 20 C 7.364253 4.107702 2.351698 4.143025 4.602763 21 C 5.811127 3.371241 5.781139 4.225930 1.342587 22 C 1.716544 5.995270 10.118209 5.053679 5.815429 23 C 7.468898 3.589611 1.338842 4.991855 4.858381 24 C 3.982971 7.626151 11.091679 5.127023 6.670603 25 C 7.006161 4.984601 6.182047 4.081634 2.085743 26 C 4.703887 8.718015 12.396458 6.498129 7.815848 27 C 4.970799 8.037037 11.017743 4.840154 6.750945 28 C 6.078688 9.990674 13.497239 7.423563 8.854219 29 C 6.288974 9.400564 12.238033 6.019592 7.926974 30 C 6.759036 10.296790 13.425178 7.217803 8.903291 31 C 8.193334 11.695013 14.690510 8.455090 10.162335 32 H 2.792831 2.400571 6.054759 3.302510 4.046582 33 H 3.272698 3.866327 7.412067 2.532302 2.078990 34 H 3.202498 2.278893 6.433491 3.348323 2.061012 35 H 4.394531 4.990908 6.926809 2.494258 5.183403 36 H 4.823696 3.993352 5.444757 3.097683 5.134568 37 H 3.897758 4.704088 7.068876 3.827254 5.915907 38 H 5.159511 4.537543 6.334250 0.973320 2.545761 39 H 6.413484 4.488414 4.495865 2.344384 3.920359 40 H 6.938340 2.580921 2.606896 5.831411 4.982448 41 H 8.317808 5.190555 2.588559 4.773380 5.436461 42 H 5.663615 2.948879 5.835322 4.871985 2.129250 43 H 2.453453 6.800097 11.076536 6.085721 6.612041 44 H 7.964276 5.984450 6.601552 4.685593 3.126338 45 H 4.431238 8.694181 12.634213 6.992485 8.053272 46 H 4.896682 7.408967 10.089004 3.905217 6.074245 47 H 6.782671 10.855033 14.494892 8.465755 9.770619 48 H 7.114451 9.877171 12.357458 6.183177 8.238184 6 7 8 9 10 6 N 0.000000 7 N 5.213042 0.000000 8 N 7.033674 2.254750 0.000000 9 N 7.611936 10.915105 12.999643 0.000000 10 C 3.206885 2.970231 4.412217 10.356049 0.000000 11 C 2.485937 4.469581 5.834618 10.039351 1.555972 12 C 3.570993 2.425989 3.601392 10.420302 1.547642 13 C 4.644542 3.296822 4.152710 11.784457 1.531779 14 C 2.988895 5.398869 6.897979 10.052152 2.545248 15 C 1.294836 4.943181 6.469121 8.866297 2.533183 16 C 5.509681 4.078852 4.236205 12.895701 2.562384 17 C 5.449961 3.631913 4.538980 12.153001 2.550189 18 C 1.380146 6.083414 7.830965 6.863177 4.398814 19 C 6.836028 4.971719 4.698952 14.188383 3.855027 20 C 6.787087 4.600595 4.975283 13.505602 3.841294 21 C 6.083284 2.198705 1.321112 12.468810 3.526672 22 C 2.314811 6.483277 7.928784 7.765423 4.756481 23 C 7.360223 5.165082 5.029926 14.439211 4.321658 24 C 2.458583 6.850437 8.760861 5.388365 5.516187 25 C 6.519646 1.322211 1.355001 12.063646 4.072535 26 C 3.738119 8.050692 9.872875 4.831491 6.807105 27 C 2.836740 6.661442 8.755161 4.834419 5.569668 28 C 4.875242 8.935604 10.846664 3.508631 7.909202 29 C 4.221011 7.702962 9.836964 3.510697 6.868977 30 C 5.067929 8.779961 10.830092 2.596129 7.935778 31 C 6.472270 9.935724 12.011152 1.157693 9.264854 32 H 3.327987 4.937056 5.916051 10.937983 2.141586 33 H 3.008501 2.718536 4.206161 9.441048 2.157512 34 H 3.970297 3.301659 3.915419 11.023484 2.200257 35 H 2.739540 5.327530 7.091285 9.251123 2.806107 36 H 4.027287 5.484969 6.791288 11.008424 2.765082 37 H 3.217696 6.406603 7.851179 10.085461 3.493785 38 H 3.787322 2.055988 4.156659 9.706741 1.936221 39 H 5.211047 3.592985 4.925145 11.439159 2.720076 40 H 7.578513 5.772206 5.175264 15.037608 4.716122 41 H 7.525446 5.219543 5.625394 13.909749 4.717131 42 H 6.380266 3.225978 2.153127 13.024887 3.915785 43 H 3.357113 7.312635 8.653662 7.729460 5.767026 44 H 7.255885 2.101734 2.149595 12.313012 4.911036 45 H 4.091226 8.449828 10.113407 5.636344 7.096442 46 H 2.460369 5.891724 8.049160 5.655992 4.780312 47 H 5.841302 9.895533 11.743975 3.485311 8.892986 48 H 4.856586 7.845572 10.043607 3.488452 7.200755 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067472 0.000000 15 C 1.507031 2.880915 3.858388 2.488151 0.000000 16 C 3.170794 3.063852 1.393164 3.860997 4.489595 17 C 3.542056 3.664407 1.395382 3.579557 4.885482 18 C 3.669599 4.402636 5.874949 4.267584 2.215947 19 C 4.442731 4.372974 2.449243 4.874243 5.824137 20 C 4.716665 4.819878 2.436325 4.643591 6.140344 21 C 4.798557 2.529156 3.432020 6.006004 5.385186 22 C 3.914223 4.490118 6.155125 4.777226 2.434982 23 C 5.055254 5.077695 2.789881 5.174544 6.508719 24 C 4.936171 5.543218 7.011900 5.306597 3.583483 25 C 5.598207 3.471860 4.012547 6.514091 6.175621 26 C 6.157452 6.692767 8.310465 6.564313 4.720316 27 C 5.215002 5.784354 7.011202 5.353044 4.121109 28 C 7.350313 7.827099 9.413149 7.635944 5.970094 29 C 6.577817 7.063617 8.284029 6.618844 5.506844 30 C 7.530645 7.988532 9.401575 7.659496 6.298418 31 C 8.914324 9.324860 10.709424 8.971026 7.718790 32 H 1.095429 2.815019 2.635608 2.162007 2.117998 33 H 2.858088 1.092910 3.454347 4.178873 2.634328 34 H 2.720602 1.090055 2.898663 4.204879 3.016963 35 H 2.157481 4.159951 3.523206 1.090374 2.728727 36 H 2.170181 4.240168 2.699050 1.092432 3.442348 37 H 2.162927 4.697371 4.014269 1.092066 2.724395 38 H 3.225216 2.442731 2.695298 3.756883 3.746361 39 H 3.722611 3.918790 2.131555 3.558780 4.902922 40 H 5.163314 5.044051 3.425830 5.671106 6.474750 41 H 5.596466 5.740631 3.423494 5.335331 6.995425 42 H 4.941305 2.862469 3.749869 6.234153 5.516861 43 H 4.949647 5.348142 7.151090 5.826770 3.494800 44 H 6.458202 4.454804 4.800440 7.240791 7.035368 45 H 6.334820 6.870485 8.579538 6.860220 4.840757 46 H 4.564563 5.169194 6.155732 4.606653 3.715722 47 H 8.289904 8.739057 10.402953 8.606359 6.867288 48 H 7.048069 7.497485 8.533750 6.958090 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625055 6.766188 0.000000 19 C 1.383686 2.788941 7.982975 0.000000 20 C 2.755074 1.391803 8.104765 2.427126 0.000000 21 C 3.395274 4.195154 6.845497 4.125627 4.815675 22 C 6.639820 7.243171 1.368150 7.994434 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899694 7.743317 1.475005 9.248452 9.114727 25 C 4.528077 4.168444 7.366858 5.127901 4.802084 26 C 9.115727 9.104479 2.508685 10.478144 10.471443 27 C 8.083086 7.509218 2.482378 9.381946 8.883213 28 C 10.309391 10.096714 3.779163 11.663770 11.475742 29 C 9.405356 8.679551 3.761819 10.686185 10.041429 30 C 10.439422 9.907360 4.267072 11.758596 11.281664 31 C 11.792818 11.132533 5.705490 13.096810 12.495894 32 H 2.764086 3.831345 4.316128 3.979554 4.794501 33 H 4.122071 4.472019 3.633027 5.449175 5.724044 34 H 2.942731 4.213630 4.649288 4.232336 5.214210 35 H 4.573022 3.784606 4.058824 5.593211 4.949781 36 H 3.411215 2.946138 5.332217 4.186720 3.798854 37 H 4.591608 4.581278 4.295037 5.548293 5.534780 38 H 3.968098 2.869794 4.905275 5.021219 4.183397 39 H 3.353201 1.083702 6.545956 3.872585 2.150121 40 H 2.153769 3.871490 8.646207 1.082592 3.412146 41 H 3.838057 2.167692 8.870556 3.399051 1.083166 42 H 3.325619 4.698819 7.067345 3.990347 5.210529 43 H 7.553878 8.277738 2.212282 8.899502 9.537672 44 H 5.402883 4.689241 8.110843 5.874916 5.206825 45 H 9.241452 9.497646 2.735817 10.606296 10.838644 46 H 7.310401 6.540967 2.668080 8.565028 7.904666 47 H 11.247531 11.131477 4.656820 12.610493 12.508948 48 H 9.743490 8.762291 4.632233 10.969234 10.090114 21 22 23 24 25 21 C 0.000000 22 C 6.816176 0.000000 23 C 4.762124 8.816992 0.000000 24 C 7.901881 2.538138 9.764023 0.000000 25 C 2.088853 7.688332 5.225840 8.135809 0.000000 26 C 8.987710 3.027551 11.067962 1.400711 9.302651 27 C 8.057248 3.765477 9.706727 1.400392 7.941334 28 C 10.057474 4.409038 12.169333 2.421373 10.168874 29 C 9.233024 4.947556 10.940969 2.420740 8.936022 30 C 10.168181 5.206440 12.112114 2.792237 10.002183 31 C 11.427155 6.620811 13.389048 4.230672 11.116565 32 H 4.774397 4.233344 4.826712 5.696608 5.926567 33 H 3.249123 3.803890 6.104298 4.655727 3.886930 34 H 2.645451 4.416716 5.193218 5.935377 4.133625 35 H 6.318072 4.859675 5.718582 4.846710 6.505320 36 H 5.991698 5.799786 4.319011 6.367227 6.458177 37 H 6.878988 4.684606 5.937438 5.333829 7.534824 38 H 3.772118 5.614021 5.071896 5.602347 3.255211 39 H 4.692600 7.214042 3.374032 7.351997 4.258945 40 H 4.573329 8.508919 2.162246 9.975562 5.821604 41 H 5.656100 9.385063 2.140269 9.782891 5.322710 42 H 1.081180 6.835818 4.883573 8.238920 3.149780 43 H 7.533694 1.079755 9.785993 2.942347 8.472275 44 H 3.132769 8.540831 5.760232 8.751010 1.080326 45 H 9.139715 2.733138 11.313748 2.160954 9.677107 46 H 7.408321 4.024969 8.793171 2.145000 7.176545 47 H 10.934976 5.075457 13.165322 3.406411 11.108204 48 H 9.558187 5.889543 11.092584 3.405887 9.034378 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408870 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808072 6.145218 8.076329 7.524017 8.389054 33 H 5.762512 4.920460 6.855434 6.162456 7.027015 34 H 6.969775 6.395044 8.198127 7.714364 8.525885 35 H 6.166419 4.641386 7.104260 5.823558 6.957305 36 H 7.644616 6.332835 8.698385 7.566163 8.664101 37 H 6.465081 5.533104 7.557107 6.773160 7.691332 38 H 6.942773 5.234907 7.799478 6.320840 7.528908 39 H 8.742873 6.938945 9.627162 8.017299 9.304908 40 H 11.147004 10.216031 12.381091 11.547098 12.564317 41 H 11.163814 9.421936 12.094888 10.501527 11.793944 42 H 9.255005 8.556981 10.405229 9.788150 10.647140 43 H 2.921798 4.302915 4.252733 5.302085 5.281046 44 H 9.924011 8.412350 10.688827 9.297085 10.401748 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350994 3.339243 0.000000 34 H 9.903416 2.571696 1.783319 0.000000 35 H 8.205770 3.061776 4.243995 4.689975 0.000000 36 H 9.947356 2.508140 4.738797 4.530835 1.778305 37 H 9.003853 2.491093 4.902690 4.834315 1.775048 38 H 8.707060 4.038076 2.552170 3.501183 3.437451 39 H 10.461374 4.281578 4.512045 4.671560 3.441006 40 H 13.929024 4.518520 6.127575 4.698459 6.482407 41 H 12.944366 5.766882 6.579906 6.222662 5.499189 42 H 11.953290 4.682251 3.641791 2.538195 6.704513 43 H 6.623929 5.170866 4.620506 5.178676 5.922198 44 H 11.427195 6.866350 4.775777 5.185237 7.120101 45 H 4.588472 6.831232 5.977746 6.980235 6.623165 46 H 4.604583 5.578323 4.409430 5.890624 3.798566 47 H 2.671783 8.954799 7.755370 9.041975 8.119770 48 H 2.672732 8.058504 6.643956 8.252414 6.052163 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949086 4.793314 0.000000 39 H 3.060528 4.610971 2.410144 0.000000 40 H 5.014029 6.223879 5.995097 4.955109 0.000000 41 H 4.447163 6.218907 4.745802 2.505543 4.295545 42 H 6.216397 6.996435 4.582065 5.353165 4.200764 43 H 6.845478 5.663107 6.591546 8.268984 9.347234 44 H 7.142493 8.295399 3.773784 4.623098 6.596866 45 H 7.947867 6.665297 7.468884 9.248040 11.187239 46 H 5.510919 4.938959 4.308308 5.914396 9.450795 47 H 9.680885 8.464100 8.836026 10.687818 13.290771 48 H 7.818598 7.195821 6.408993 7.994744 11.886853 41 42 43 44 45 41 H 0.000000 42 H 6.136564 0.000000 43 H 10.426692 7.484609 0.000000 44 H 5.529368 4.165666 9.327962 0.000000 45 H 11.601990 9.284595 2.275492 10.377774 0.000000 46 H 8.398284 7.975482 4.768195 7.616729 4.293026 47 H 13.148787 11.236027 4.712165 11.638242 2.464151 48 H 10.446118 10.204626 6.321608 9.280141 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891717 0.0619749 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2220497909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2251 2116. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000003380 -0.000001876 2 9 -0.000000061 -0.000002282 -0.000001050 3 9 -0.000000094 0.000001210 -0.000001061 4 8 -0.000000249 0.000001377 0.000000331 5 7 -0.000000201 -0.000001113 0.000002577 6 7 0.000000653 -0.000000002 -0.000001688 7 7 -0.000000015 0.000000389 0.000003596 8 7 -0.000000315 -0.000000971 0.000004155 9 7 0.000000138 0.000002841 0.000001063 10 6 -0.000000113 -0.000000256 0.000000218 11 6 -0.000000120 -0.000000317 -0.000001824 12 6 -0.000000300 -0.000001389 0.000001123 13 6 0.000000007 0.000000418 -0.000000707 14 6 0.000000191 0.000001067 -0.000002756 15 6 -0.000000410 -0.000001019 -0.000000848 16 6 0.000000053 -0.000000855 -0.000000703 17 6 0.000000298 0.000001808 0.000000149 18 6 0.000000071 -0.000001295 -0.000000679 19 6 0.000000136 -0.000000578 -0.000000892 20 6 -0.000000039 0.000002167 -0.000000415 21 6 0.000000206 -0.000002258 0.000003092 22 6 -0.000000020 -0.000002545 -0.000001186 23 6 0.000000223 0.000000916 -0.000000891 24 6 -0.000000124 -0.000000227 -0.000000729 25 6 -0.000000630 0.000000065 0.000003921 26 6 0.000000039 -0.000001169 -0.000000538 27 6 -0.000000089 0.000001101 0.000000200 28 6 0.000000188 -0.000000219 -0.000000415 29 6 0.000000281 0.000002105 0.000000513 30 6 0.000000219 0.000001304 0.000000289 31 6 -0.000000598 0.000001710 0.000001047 32 1 0.000000246 -0.000001397 -0.000002328 33 1 -0.000000176 -0.000001281 0.000001394 34 1 0.000000055 -0.000002450 0.000000517 35 1 0.000000205 0.000001957 -0.000002360 36 1 0.000000257 0.000001498 -0.000002918 37 1 0.000000295 0.000000634 -0.000003927 38 1 0.000000033 0.000001487 0.000001545 39 1 0.000000003 0.000002687 0.000000087 40 1 0.000000047 -0.000001542 -0.000001357 41 1 0.000000016 0.000003315 -0.000000330 42 1 -0.000000139 -0.000002912 0.000002383 43 1 -0.000000108 -0.000003559 -0.000001347 44 1 -0.000000327 0.000001029 0.000005152 45 1 0.000000055 -0.000002247 -0.000001180 46 1 -0.000000046 0.000001860 0.000000069 47 1 -0.000000048 -0.000000918 -0.000000325 48 1 -0.000000081 0.000003233 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005152 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000696 RMS 0.000000146 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 44 DE= 2.96D-11 DEPred=-2.78D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00165 0.00298 0.00389 0.00627 0.00751 Eigenvalues --- 0.00899 0.01058 0.01267 0.01501 0.01543 Eigenvalues --- 0.01735 0.01841 0.01934 0.02095 0.02112 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02201 Eigenvalues --- 0.02205 0.02214 0.02224 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02287 0.02355 0.02506 Eigenvalues --- 0.02511 0.02660 0.02851 0.03295 0.04003 Eigenvalues --- 0.04867 0.04990 0.05229 0.05538 0.05616 Eigenvalues --- 0.05745 0.05922 0.06011 0.06649 0.06947 Eigenvalues --- 0.07950 0.08273 0.08346 0.09282 0.12716 Eigenvalues --- 0.14599 0.15696 0.15871 0.15994 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16014 0.16017 Eigenvalues --- 0.16041 0.16068 0.16135 0.16461 0.17580 Eigenvalues --- 0.18296 0.20188 0.21125 0.22054 0.22308 Eigenvalues --- 0.22685 0.23073 0.23501 0.24056 0.24119 Eigenvalues --- 0.24508 0.24637 0.24865 0.25004 0.25208 Eigenvalues --- 0.25387 0.25927 0.26145 0.27479 0.28052 Eigenvalues --- 0.28636 0.29397 0.29896 0.31015 0.31677 Eigenvalues --- 0.32389 0.33282 0.33834 0.34137 0.34504 Eigenvalues --- 0.34564 0.34579 0.34791 0.35105 0.35214 Eigenvalues --- 0.35439 0.35481 0.35504 0.35614 0.35622 Eigenvalues --- 0.35677 0.35865 0.36055 0.36227 0.36599 Eigenvalues --- 0.37377 0.40208 0.40457 0.42062 0.42533 Eigenvalues --- 0.43160 0.44369 0.45523 0.45941 0.46579 Eigenvalues --- 0.46758 0.46788 0.47505 0.47554 0.47905 Eigenvalues --- 0.48491 0.49222 0.49912 0.51783 0.52920 Eigenvalues --- 0.53455 0.54013 0.56702 0.59187 0.62670 Eigenvalues --- 0.65744 0.78454 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.71169242D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35777 0.64223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 -0.00000 0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 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0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A19 1.91488 0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 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0.00000 1.92654 A55 2.13899 0.00000 0.00000 -0.00000 0.00000 2.13899 A56 2.21764 -0.00000 -0.00000 0.00000 -0.00000 2.21764 A57 1.92174 0.00000 -0.00000 0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 -0.00000 -0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 -0.00000 0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 -0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 0.00000 -0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 -0.00000 0.00000 -0.00000 2.07810 A72 2.10436 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A73 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-3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 -0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 -0.00000 0.00000 0.00597 D86 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D89 -2.95280 -0.00000 -0.00000 -0.00000 -0.00000 -2.95280 D90 0.18913 0.00000 -0.00000 -0.00000 -0.00000 0.18912 D91 0.19846 0.00000 -0.00000 0.00000 0.00000 0.19846 D92 -2.94280 0.00000 0.00000 0.00000 0.00000 -2.94280 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02355 0.00000 0.00000 0.00000 0.00000 0.02355 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 -0.00000 0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.083551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570291 2.611276 2 9 0 -3.549742 -0.898603 1.750515 3 9 0 -6.946879 -0.979046 -1.466045 4 8 0 -0.786285 0.289476 -1.237570 5 7 0 -2.181886 2.002426 0.774028 6 7 0 1.563626 -1.046313 0.241182 7 7 0 -1.975600 2.737071 -0.338061 8 7 0 -3.800792 3.472936 0.762427 9 7 0 8.679457 0.813941 -1.719933 10 6 0 -1.504199 -0.187922 -0.127178 11 6 0 -0.870561 -1.549402 0.280157 12 6 0 -1.370793 0.828625 1.032146 13 6 0 -2.977451 -0.400220 -0.488847 14 6 0 -0.778643 -2.495187 -0.919881 15 6 0 0.492555 -1.364304 0.895622 16 6 0 -3.933675 -0.750489 0.461865 17 6 0 -3.426304 -0.253490 -1.801894 18 6 0 2.660454 -0.940688 1.072214 19 6 0 -5.271357 -0.950456 0.169960 20 6 0 -4.760418 -0.446071 -2.148548 21 6 0 -3.280101 2.444272 1.407461 22 6 0 2.403995 -1.186002 2.393533 23 6 0 -5.659033 -0.791081 -1.152006 24 6 0 3.964015 -0.574783 0.486994 25 6 0 -2.969839 3.607835 -0.299339 26 6 0 5.149484 -0.668274 1.227207 27 6 0 4.019599 -0.123416 -0.837496 28 6 0 6.364290 -0.310028 0.664850 29 6 0 5.230590 0.235772 -1.410048 30 6 0 6.406779 0.144766 -0.658317 31 6 0 7.665773 0.515524 -1.247021 32 1 0 -1.528071 -1.981989 1.042071 33 1 0 -0.323299 1.131714 1.105255 34 1 0 -1.695443 0.405599 1.982867 35 1 0 -0.109860 -2.072046 -1.669946 36 1 0 -1.764807 -2.646823 -1.364736 37 1 0 -0.385490 -3.463414 -0.602745 38 1 0 -1.011313 1.229672 -1.350471 39 1 0 -2.700294 0.009832 -2.562145 40 1 0 -5.980349 -1.217478 0.943286 41 1 0 -5.107038 -0.333140 -3.168523 42 1 0 -3.647012 1.993308 2.319030 43 1 0 3.081735 -1.154218 3.233491 44 1 0 -3.091955 4.364677 -1.060511 45 1 0 5.129113 -1.036162 2.247504 46 1 0 3.099789 -0.057563 -1.406844 47 1 0 7.281041 -0.385323 1.238714 48 1 0 5.272542 0.587590 -2.434771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970707 3.352689 6.050807 2.988047 0.000000 6 N 2.561569 5.333520 8.680314 3.081090 4.858765 7 N 5.886849 4.478638 6.308367 2.866061 1.348703 8 N 7.036966 4.488841 5.889320 4.818885 2.187096 9 N 9.348559 12.826929 15.730913 9.492523 11.207190 10 C 3.803959 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124661 6.347927 2.385806 3.818242 12 C 3.567365 2.871792 6.371920 2.404982 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828513 14 C 3.955598 4.166424 6.375274 2.802737 5.006690 15 C 1.746355 4.157870 7.814799 2.986792 4.301429 16 C 5.213865 1.352761 3.584477 3.725007 3.277919 17 C 6.213848 3.612619 3.610218 2.753720 3.643228 18 C 2.536359 6.247271 9.937056 4.327634 5.674425 19 C 6.522560 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602762 21 C 5.811139 3.371231 5.781125 4.225926 1.342587 22 C 1.716544 5.995253 10.118203 5.053695 5.815426 23 C 7.468890 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626132 11.091681 5.127027 6.670570 25 C 7.006181 4.984594 6.182033 4.081629 2.085743 26 C 4.703887 8.717995 12.396459 6.498135 7.815817 27 C 4.970798 8.037017 11.017750 4.840150 6.750899 28 C 6.078688 9.990652 13.497241 7.423566 8.854180 29 C 6.288973 9.400542 12.238042 6.019586 7.926920 30 C 6.759036 10.296767 13.425184 7.217801 8.903241 31 C 8.193333 11.694988 14.690518 8.455085 10.162279 32 H 2.792828 2.400577 6.054752 3.302509 4.046589 33 H 3.272726 3.866327 7.412065 2.532301 2.078990 34 H 3.202504 2.278893 6.433492 3.348323 2.061013 35 H 4.394523 4.990923 6.926835 2.494251 5.183399 36 H 4.823690 3.993377 5.444779 3.097666 5.134568 37 H 3.897746 4.704103 7.068889 3.827248 5.915907 38 H 5.159530 4.537542 6.334251 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344383 3.920361 40 H 6.938326 2.580921 2.606896 5.831411 4.982444 41 H 8.317807 5.190555 2.588559 4.773379 5.436460 42 H 5.663623 2.948867 5.835307 4.871981 2.129250 43 H 2.453452 6.800077 11.076526 6.085739 6.612040 44 H 7.964297 5.984443 6.601536 4.685587 3.126338 45 H 4.431238 8.694162 12.634211 6.992495 8.053252 46 H 4.896681 7.408949 10.089012 3.905209 6.074196 47 H 6.782671 10.855010 14.494893 8.465759 9.770582 48 H 7.114450 9.877149 12.357468 6.183166 8.238122 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033653 2.254750 0.000000 9 N 7.611936 10.915046 12.999576 0.000000 10 C 3.206879 2.970231 4.412212 10.356034 0.000000 11 C 2.485937 4.469581 5.834614 10.039352 1.555972 12 C 3.570970 2.425989 3.601392 10.420253 1.547642 13 C 4.644541 3.296822 4.152699 11.784450 1.531779 14 C 2.988901 5.398865 6.897973 10.052167 2.545247 15 C 1.294837 4.943180 6.469116 8.866297 2.533184 16 C 5.509676 4.078850 4.236191 12.895688 2.562384 17 C 5.449966 3.631914 4.538968 12.153007 2.550188 18 C 1.380146 6.083402 7.830948 6.863177 4.398810 19 C 6.836026 4.971716 4.698934 14.188375 3.855027 20 C 6.787093 4.600595 4.975266 13.505612 3.841294 21 C 6.083261 2.198704 1.321112 12.468744 3.526668 22 C 2.314811 6.483283 7.928782 7.765423 4.756483 23 C 7.360226 5.165080 5.029906 14.439215 4.321658 24 C 2.458583 6.850410 8.760829 5.388365 5.516179 25 C 6.519629 1.322211 1.355001 12.063582 4.072531 26 C 3.738119 8.050668 9.872846 4.831490 6.807099 27 C 2.836739 6.661398 8.755113 4.834419 5.569655 28 C 4.875242 8.935570 10.846623 3.508631 7.909193 29 C 4.221010 7.702909 9.836907 3.510697 6.868963 30 C 5.067929 8.779914 10.830039 2.596129 7.935765 31 C 6.472270 9.935670 12.011090 1.157693 9.264840 32 H 3.327988 4.937061 5.916051 10.937985 2.141586 33 H 3.008473 2.718534 4.206163 9.440989 2.157511 34 H 3.970270 3.301659 3.915421 11.023431 2.200257 35 H 2.739543 5.327524 7.091279 9.251136 2.806107 36 H 4.027291 5.484962 6.791282 11.008438 2.765079 37 H 3.217708 6.406600 7.851174 10.085492 3.493784 38 H 3.787317 2.055985 4.156654 9.706717 1.936221 39 H 5.211055 3.592988 4.925136 11.439171 2.720076 40 H 7.578510 5.772203 5.175245 15.037597 4.716122 41 H 7.525454 5.219542 5.625377 13.909768 4.717130 42 H 6.380242 3.225978 2.153127 13.024821 3.915781 43 H 3.357114 7.312643 8.653663 7.729459 5.767028 44 H 7.255870 2.101734 2.149595 12.312949 4.911032 45 H 4.091226 8.449815 10.113388 5.636344 7.096440 46 H 2.460368 5.891676 8.049110 5.655991 4.780297 47 H 5.841302 9.895502 11.743936 3.485311 8.892978 48 H 4.856585 7.845509 10.043539 3.488452 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067480 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861013 4.489591 17 C 3.542054 3.664407 1.395382 3.579562 4.885484 18 C 3.669599 4.402616 5.874946 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874261 5.824134 20 C 4.716666 4.819877 2.436325 4.643601 6.140346 21 C 4.798555 2.529156 3.432013 6.006002 5.385179 22 C 3.914223 4.490114 6.155123 4.777224 2.434981 23 C 5.055256 5.077694 2.789881 5.174560 6.508718 24 C 4.936171 5.543187 7.011896 5.306605 3.583483 25 C 5.598204 3.471860 4.012540 6.514084 6.175619 26 C 6.157453 6.692740 8.310461 6.564319 4.720317 27 C 5.215002 5.784312 7.011197 5.353056 4.121109 28 C 7.350313 7.827066 9.413144 7.635954 5.970094 29 C 6.577817 7.063571 8.284023 6.618858 5.506844 30 C 7.530646 7.988489 9.401570 7.659508 6.298418 31 C 8.914325 9.324814 10.709418 8.971040 7.718790 32 H 1.095429 2.815028 2.635604 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634325 34 H 2.720604 1.090055 2.898665 4.204882 3.016952 35 H 2.157481 4.159945 3.523220 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695300 3.756876 3.746366 39 H 3.722608 3.918791 2.131554 3.558776 4.902926 40 H 5.163318 5.044050 3.425830 5.671127 6.474745 41 H 5.596466 5.740631 3.423493 5.335339 6.995428 42 H 4.941303 2.862469 3.749861 6.234154 5.516852 43 H 4.949646 5.348139 7.151087 5.826768 3.494799 44 H 6.458198 4.454804 4.800433 7.240782 7.035367 45 H 6.334821 6.870467 8.579535 6.860223 4.840757 46 H 4.564563 5.169149 6.155727 4.606667 3.715721 47 H 8.289905 8.739026 10.402949 8.606368 6.867288 48 H 7.048069 7.497434 8.533743 6.958106 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395263 4.195146 6.845475 4.125614 4.815664 22 C 6.639810 7.243175 1.368150 7.994422 8.515093 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899684 7.743323 1.475005 9.248445 9.114734 25 C 4.528069 4.168436 7.366846 5.127890 4.802073 26 C 9.115716 9.104484 2.508685 10.478135 10.471449 27 C 8.083077 7.509224 2.482378 9.381941 8.883223 28 C 10.309379 10.096720 3.779164 11.663762 11.475750 29 C 9.405345 8.679558 3.761819 10.686180 10.041440 30 C 10.439411 9.907366 4.267072 11.758589 11.281674 31 C 11.792806 11.132539 5.705490 13.096803 12.495904 32 H 2.764084 3.831336 4.316128 3.979551 4.794493 33 H 4.122070 4.472018 3.633005 5.449174 5.724043 34 H 2.942732 4.213632 4.649260 4.232337 5.214212 35 H 4.573040 3.784621 4.058824 5.593234 4.949802 36 H 3.411238 2.946137 5.332219 4.186746 3.798862 37 H 4.591620 4.581280 4.295045 5.548308 5.534786 38 H 3.968098 2.869797 4.905276 5.021220 4.183399 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325607 4.698811 7.067320 3.990332 5.210518 43 H 7.553866 8.277740 2.212282 8.899488 9.537671 44 H 5.402875 4.689233 8.110834 5.874904 5.206812 45 H 9.241442 9.497650 2.735818 10.606286 10.838648 46 H 7.310392 6.540974 2.668080 8.565025 7.904676 47 H 11.247519 11.131483 4.656820 12.610484 12.508955 48 H 9.743479 8.762298 4.632232 10.969230 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762111 8.816986 0.000000 24 C 7.901845 2.538138 9.764024 0.000000 25 C 2.088854 7.688337 5.225828 8.135782 0.000000 26 C 8.987676 3.027552 11.067962 1.400711 9.302626 27 C 8.057199 3.765477 9.706730 1.400391 7.941290 28 C 10.057431 4.409038 12.169334 2.421374 10.168839 29 C 9.232967 4.947556 10.940974 2.420740 8.935967 30 C 10.168127 5.206440 12.112117 2.792237 10.002134 31 C 11.427094 6.620810 13.389052 4.230672 11.116507 32 H 4.774400 4.233343 4.826706 5.696608 5.926568 33 H 3.249125 3.803893 6.104296 4.655689 3.886931 34 H 2.645452 4.416700 5.193219 5.935339 4.133626 35 H 6.318068 4.859672 5.718606 4.846715 6.505313 36 H 5.991697 5.799785 4.319032 6.367233 6.458168 37 H 6.878986 4.684605 5.937450 5.333846 7.534818 38 H 3.772114 5.614034 5.071897 5.602341 3.255206 39 H 4.692595 7.214051 3.374032 7.352009 4.258941 40 H 4.573315 8.508904 2.162246 9.975552 5.821592 41 H 5.656090 9.385066 2.140269 9.782903 5.322699 42 H 1.081180 6.835806 4.883559 8.238882 3.149780 43 H 7.533689 1.079755 9.785984 2.942347 8.472284 44 H 3.132769 8.540839 5.760218 8.750986 1.080327 45 H 9.139692 2.733138 11.313746 2.160953 9.677094 46 H 7.408271 4.024968 8.793177 2.145000 7.176496 47 H 10.934934 5.075457 13.165322 3.406411 11.108171 48 H 9.558122 5.889542 11.092590 3.405886 9.034312 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808073 6.145218 8.076330 7.524018 8.389056 33 H 5.762480 4.920406 6.855394 6.162397 7.026963 34 H 6.969739 6.394999 8.198085 7.714315 8.525837 35 H 6.166423 4.641397 7.104267 5.823571 6.957316 36 H 7.644622 6.332844 8.698393 7.566174 8.664111 37 H 6.465096 5.533128 7.557127 6.773188 7.691358 38 H 6.942769 5.234889 7.799469 6.320817 7.528890 39 H 8.742884 6.938957 9.627174 8.017312 9.304921 40 H 11.146992 10.216023 12.381079 11.547089 12.564307 41 H 11.163826 9.421952 12.094902 10.501545 11.793961 42 H 9.254968 8.556932 10.405183 9.788093 10.647085 43 H 2.921798 4.302915 4.252734 5.302085 5.281046 44 H 9.923990 8.412307 10.688794 9.297031 10.401700 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350937 3.339254 0.000000 34 H 9.903364 2.571709 1.783319 0.000000 35 H 8.205782 3.061775 4.243981 4.689973 0.000000 36 H 9.947368 2.508141 4.738792 4.530843 1.778305 37 H 9.003881 2.491091 4.902687 4.834318 1.775048 38 H 8.707039 4.038076 2.552166 3.501182 3.437444 39 H 10.461387 4.281569 4.512045 4.671562 3.441014 40 H 13.929013 4.518520 6.127574 4.698460 6.482431 41 H 12.944385 5.766872 6.579904 6.222663 5.499210 42 H 11.953228 4.682256 3.641794 2.538197 6.704511 43 H 6.623928 5.170864 4.620512 5.178660 5.922194 44 H 11.427138 6.866350 4.775777 5.185238 7.120092 45 H 4.588472 6.831234 5.977727 6.980206 6.623165 46 H 4.604583 5.578323 4.409370 5.890578 3.798580 47 H 2.671783 8.954801 7.755333 9.041935 8.119776 48 H 2.672732 8.058505 6.643891 8.252361 6.052179 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060513 4.610965 2.410149 0.000000 40 H 5.014060 6.223897 5.995097 4.955109 0.000000 41 H 4.447166 6.218911 4.745805 2.505543 4.295545 42 H 6.216401 6.996436 4.582061 5.353160 4.200748 43 H 6.845475 5.663104 6.591561 8.268994 9.347214 44 H 7.142480 8.295392 3.773779 4.623092 6.596854 45 H 7.947870 6.665307 7.468886 9.248050 11.187226 46 H 5.510928 4.938984 4.308283 5.914408 9.450790 47 H 9.680893 8.464119 8.836018 10.687830 13.290757 48 H 7.818611 7.195851 6.408963 7.994757 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136553 0.000000 43 H 10.426695 7.484597 0.000000 44 H 5.529355 4.165667 9.327975 0.000000 45 H 11.601999 9.284567 2.275492 10.377765 0.000000 46 H 8.398301 7.975432 4.768195 7.616682 4.293026 47 H 13.148801 11.235982 4.712165 11.638212 2.464151 48 H 10.446139 10.204563 6.321607 9.280075 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232059066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3439 3144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 909. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000044 -0.000003106 -0.000001718 2 9 0.000000056 -0.000002350 -0.000000899 3 9 0.000000090 0.000001180 -0.000001066 4 8 -0.000000054 0.000001356 0.000000427 5 7 -0.000000303 -0.000001128 0.000002526 6 7 0.000000022 -0.000000279 -0.000001074 7 7 0.000000002 0.000000396 0.000003391 8 7 -0.000000104 -0.000001131 0.000004318 9 7 -0.000000081 0.000002604 0.000001134 10 6 0.000000051 0.000000011 -0.000000042 11 6 0.000000101 -0.000000397 -0.000001645 12 6 -0.000000044 -0.000001405 0.000001095 13 6 0.000000078 0.000000354 -0.000000440 14 6 0.000000189 0.000001022 -0.000002821 15 6 0.000000175 -0.000000890 -0.000001501 16 6 0.000000008 -0.000000847 -0.000000803 17 6 0.000000028 0.000001849 -0.000000196 18 6 -0.000000042 -0.000001080 -0.000001149 19 6 0.000000008 -0.000000628 -0.000001058 20 6 0.000000015 0.000002138 -0.000000408 21 6 -0.000000254 -0.000001951 0.000002886 22 6 0.000000054 -0.000002606 -0.000001137 23 6 0.000000077 0.000000905 -0.000000807 24 6 0.000000026 -0.000000281 -0.000000547 25 6 -0.000000513 -0.000000041 0.000004187 26 6 0.000000093 -0.000001062 -0.000000590 27 6 -0.000000008 0.000001252 -0.000000030 28 6 0.000000029 -0.000000300 -0.000000226 29 6 0.000000011 0.000001996 0.000000449 30 6 -0.000000025 0.000001214 0.000000330 31 6 -0.000000010 0.000002040 0.000000775 32 1 0.000000142 -0.000001367 -0.000002222 33 1 -0.000000113 -0.000001341 0.000001449 34 1 -0.000000039 -0.000002437 0.000000549 35 1 0.000000148 0.000001919 -0.000002301 36 1 0.000000201 0.000001448 -0.000002989 37 1 0.000000254 0.000000647 -0.000003941 38 1 -0.000000081 0.000001477 0.000001561 39 1 0.000000010 0.000002795 0.000000127 40 1 0.000000091 -0.000001577 -0.000001349 41 1 0.000000038 0.000003321 -0.000000302 42 1 -0.000000159 -0.000002992 0.000002386 43 1 0.000000091 -0.000003581 -0.000001165 44 1 -0.000000308 0.000001007 0.000005214 45 1 0.000000042 -0.000002268 -0.000001035 46 1 0.000000004 0.000001838 0.000000083 47 1 0.000000004 -0.000000923 -0.000000274 48 1 -0.000000043 0.000003198 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005214 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 0.000000142 RMS 0.000000037 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= -2.96D-11 DEPred=-5.08D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00196 0.00276 0.00399 0.00588 0.00685 Eigenvalues --- 0.00897 0.01072 0.01251 0.01498 0.01526 Eigenvalues --- 0.01749 0.01850 0.01915 0.02095 0.02116 Eigenvalues --- 0.02149 0.02158 0.02181 0.02188 0.02197 Eigenvalues --- 0.02206 0.02213 0.02220 0.02237 0.02265 Eigenvalues --- 0.02273 0.02281 0.02288 0.02357 0.02505 Eigenvalues --- 0.02512 0.02674 0.02839 0.03232 0.03998 Eigenvalues --- 0.04875 0.05021 0.05254 0.05540 0.05618 Eigenvalues --- 0.05747 0.05912 0.05997 0.06677 0.06804 Eigenvalues --- 0.07997 0.08254 0.08356 0.09295 0.12736 Eigenvalues --- 0.14594 0.15706 0.15898 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16014 0.16021 Eigenvalues --- 0.16056 0.16076 0.16132 0.16481 0.17631 Eigenvalues --- 0.18287 0.20130 0.21147 0.22061 0.22304 Eigenvalues --- 0.22676 0.23131 0.23507 0.24074 0.24120 Eigenvalues --- 0.24401 0.24642 0.24873 0.25009 0.25212 Eigenvalues --- 0.25410 0.25898 0.26143 0.27492 0.28176 Eigenvalues --- 0.28671 0.29423 0.29920 0.31002 0.31662 Eigenvalues --- 0.32290 0.33241 0.33904 0.34144 0.34503 Eigenvalues --- 0.34560 0.34578 0.34804 0.35113 0.35226 Eigenvalues --- 0.35422 0.35479 0.35504 0.35606 0.35620 Eigenvalues --- 0.35678 0.35856 0.36038 0.36262 0.36592 Eigenvalues --- 0.37372 0.40230 0.40461 0.42081 0.42539 Eigenvalues --- 0.43150 0.44401 0.45561 0.45938 0.46610 Eigenvalues --- 0.46753 0.46803 0.47513 0.47552 0.47896 Eigenvalues --- 0.48492 0.49051 0.49887 0.51853 0.52897 Eigenvalues --- 0.53521 0.54007 0.56733 0.59193 0.63371 Eigenvalues --- 0.65444 0.78621 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.33371321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96019948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 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3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.577519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570288 2.611276 2 9 0 -3.549745 -0.898619 1.750508 3 9 0 -6.946874 -0.979052 -1.466061 4 8 0 -0.786284 0.289488 -1.237562 5 7 0 -2.181897 2.002425 0.774039 6 7 0 1.563627 -1.046307 0.241182 7 7 0 -1.975607 2.737077 -0.338044 8 7 0 -3.800799 3.472938 0.762447 9 7 0 8.679462 0.813915 -1.719946 10 6 0 -1.504200 -0.187916 -0.127175 11 6 0 -0.870559 -1.549397 0.280156 12 6 0 -1.370801 0.828625 1.032154 13 6 0 -2.977451 -0.400217 -0.488849 14 6 0 -0.778640 -2.495178 -0.919885 15 6 0 0.492556 -1.364298 0.895621 16 6 0 -3.933676 -0.750498 0.461858 17 6 0 -3.426301 -0.253479 -1.801896 18 6 0 2.660456 -0.940683 1.072214 19 6 0 -5.271356 -0.950468 0.169948 20 6 0 -4.760413 -0.446064 -2.148554 21 6 0 -3.280110 2.444269 1.407475 22 6 0 2.403996 -1.185996 2.393533 23 6 0 -5.659030 -0.791084 -1.152017 24 6 0 3.964017 -0.574782 0.486992 25 6 0 -2.969847 3.607841 -0.299320 26 6 0 5.149482 -0.668241 1.227215 27 6 0 4.019606 -0.123452 -0.837511 28 6 0 6.364289 -0.310001 0.664856 29 6 0 5.230598 0.235729 -1.410065 30 6 0 6.406783 0.144754 -0.658324 31 6 0 7.665777 0.515504 -1.247031 32 1 0 -1.528069 -1.981987 1.042070 33 1 0 -0.323308 1.131716 1.105270 34 1 0 -1.695456 0.405593 1.982872 35 1 0 -0.109857 -2.072034 -1.669948 36 1 0 -1.764803 -2.646815 -1.364740 37 1 0 -0.385485 -3.463406 -0.602751 38 1 0 -1.011316 1.229683 -1.350461 39 1 0 -2.700290 0.009851 -2.562143 40 1 0 -5.980349 -1.217498 0.943271 41 1 0 -5.107032 -0.333126 -3.168530 42 1 0 -3.647023 1.993301 2.319040 43 1 0 3.081737 -1.154216 3.233491 44 1 0 -3.091961 4.364687 -1.060488 45 1 0 5.129108 -1.036097 2.247524 46 1 0 3.099799 -0.057624 -1.406866 47 1 0 7.281036 -0.385271 1.238729 48 1 0 5.272553 0.587516 -2.434798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540697 4.239916 6.293987 0.000000 5 N 4.970706 3.352694 6.050807 2.988048 0.000000 6 N 2.561569 5.333522 8.680313 3.081090 4.858771 7 N 5.886846 4.478643 6.308370 2.866062 1.348703 8 N 7.036965 4.488853 5.889334 4.818889 2.187096 9 N 9.348561 12.826938 15.730911 9.492527 11.207214 10 C 3.803958 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347926 2.385807 3.818241 12 C 3.567365 2.871794 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955598 4.166417 6.375270 2.802739 5.006690 15 C 1.746355 4.157871 7.814799 2.986790 4.301430 16 C 5.213868 1.352761 3.584477 3.725007 3.277921 17 C 6.213849 3.612620 3.610218 2.753720 3.643225 18 C 2.536359 6.247275 9.937057 4.327632 5.674431 19 C 6.522563 2.337692 2.341945 4.861527 4.316163 20 C 7.364253 4.107702 2.351698 4.143024 4.602760 21 C 5.811140 3.371242 5.781132 4.225928 1.342586 22 C 1.716544 5.995257 10.118205 5.053692 5.815428 23 C 7.468893 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626137 11.091681 5.127028 6.670581 25 C 7.006179 4.984602 6.182040 4.081630 2.085743 26 C 4.703887 8.717997 12.396458 6.498130 7.815814 27 C 4.970800 8.037027 11.017750 4.840159 6.750932 28 C 6.078688 9.990655 13.497240 7.423563 8.854182 29 C 6.288975 9.400553 12.238041 6.019594 7.926954 30 C 6.759038 10.296774 13.425183 7.217803 8.903260 31 C 8.193334 11.694996 14.690516 8.455088 10.162300 32 H 2.792828 2.400572 6.054754 3.302509 4.046587 33 H 3.272721 3.866328 7.412066 2.532303 2.078990 34 H 3.202507 2.278892 6.433488 3.348323 2.061013 35 H 4.394523 4.990917 6.926830 2.494253 5.183400 36 H 4.823690 3.993367 5.444774 3.097668 5.134567 37 H 3.897746 4.704094 7.068885 3.827250 5.915907 38 H 5.159528 4.537544 6.334251 0.973320 2.545760 39 H 6.413490 4.488413 4.495865 2.344382 3.920356 40 H 6.938329 2.580921 2.606896 5.831411 4.982447 41 H 8.317809 5.190555 2.588559 4.773379 5.436457 42 H 5.663625 2.948879 5.835314 4.871984 2.129250 43 H 2.453452 6.800082 11.076529 6.085736 6.612044 44 H 7.964295 5.984451 6.601545 4.685589 3.126338 45 H 4.431238 8.694160 12.634212 6.992487 8.053233 46 H 4.896683 7.408962 10.089012 3.905226 6.074246 47 H 6.782671 10.855011 14.494892 8.465753 9.770575 48 H 7.114452 9.877162 12.357467 6.183179 8.238169 6 7 8 9 10 6 N 0.000000 7 N 5.213030 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611935 10.915068 12.999599 0.000000 10 C 3.206881 2.970232 4.412216 10.356039 0.000000 11 C 2.485937 4.469582 5.834618 10.039350 1.555972 12 C 3.570977 2.425989 3.601392 10.420272 1.547642 13 C 4.644541 3.296824 4.152707 11.784453 1.531779 14 C 2.988899 5.398867 6.897978 10.052158 2.545247 15 C 1.294836 4.943180 6.469118 8.866297 2.533184 16 C 5.509677 4.078854 4.236204 12.895693 2.562384 17 C 5.449966 3.631914 4.538975 12.153006 2.550188 18 C 1.380146 6.083405 7.830952 6.863177 4.398812 19 C 6.836026 4.971720 4.698949 14.188378 3.855027 20 C 6.787092 4.600595 4.975276 13.505610 3.841294 21 C 6.083268 2.198704 1.321112 12.468768 3.526671 22 C 2.314811 6.483282 7.928783 7.765425 4.756483 23 C 7.360225 5.165082 5.029919 14.439214 4.321658 24 C 2.458583 6.850418 8.760838 5.388365 5.516182 25 C 6.519634 1.322211 1.355001 12.063606 4.072533 26 C 3.738122 8.050660 9.872837 4.831490 6.807097 27 C 2.836736 6.661432 8.755148 4.834419 5.569664 28 C 4.875244 8.935567 10.846620 3.508631 7.909193 29 C 4.221008 7.702945 9.836943 3.510697 6.868972 30 C 5.067929 8.779931 10.830057 2.596129 7.935770 31 C 6.472269 9.935690 12.011111 1.157693 9.264845 32 H 3.327987 4.937060 5.916054 10.937983 2.141586 33 H 3.008481 2.718535 4.206161 9.441012 2.157512 34 H 3.970279 3.301659 3.915420 11.023452 2.200257 35 H 2.739540 5.327526 7.091284 9.251126 2.806107 36 H 4.027289 5.484964 6.791287 11.008428 2.765079 37 H 3.217705 6.406601 7.851178 10.085478 3.493784 38 H 3.787320 2.055986 4.156656 9.706727 1.936221 39 H 5.211054 3.592985 4.925139 11.439168 2.720076 40 H 7.578510 5.772208 5.175261 15.037600 4.716122 41 H 7.525454 5.219542 5.625385 13.909763 4.717131 42 H 6.380250 3.225978 2.153127 13.024845 3.915784 43 H 3.357114 7.312643 8.653664 7.729463 5.767029 44 H 7.255874 2.101734 2.149595 12.312972 4.911034 45 H 4.091231 8.449792 10.113362 5.636344 7.096435 46 H 2.460362 5.891730 8.049164 5.655991 4.780313 47 H 5.841304 9.895490 11.743922 3.485312 8.892976 48 H 4.856581 7.845560 10.043593 3.488452 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067478 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861007 4.489592 17 C 3.542056 3.664406 1.395382 3.579563 4.885485 18 C 3.669599 4.402623 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874255 5.824134 20 C 4.716667 4.819876 2.436325 4.643600 6.140346 21 C 4.798557 2.529156 3.432018 6.006005 5.385182 22 C 3.914222 4.490117 6.155124 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174556 6.508718 24 C 4.936171 5.543198 7.011898 5.306601 3.583483 25 C 5.598205 3.471860 4.012544 6.514087 6.175620 26 C 6.157455 6.692739 8.310460 6.564325 4.720319 27 C 5.214999 5.784340 7.011203 5.353039 4.121107 28 C 7.350315 7.827069 9.413144 7.635957 5.970095 29 C 6.577814 7.063599 8.284028 6.618841 5.506842 30 C 7.530645 7.988506 9.401572 7.659501 6.298418 31 C 8.914323 9.324832 10.709421 8.971032 7.718790 32 H 1.095429 2.815025 2.635605 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178869 2.634326 34 H 2.720603 1.090055 2.898662 4.204880 3.016956 35 H 2.157481 4.159947 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699055 1.092432 3.442348 37 H 2.162927 4.697371 4.014272 1.092066 2.724396 38 H 3.225215 2.442731 2.695299 3.756877 3.746365 39 H 3.722611 3.918789 2.131554 3.558781 4.902926 40 H 5.163316 5.044051 3.425830 5.671120 6.474745 41 H 5.596468 5.740630 3.423493 5.335340 6.995429 42 H 4.941306 2.862469 3.749866 6.234156 5.516856 43 H 4.949646 5.348143 7.151089 5.826767 3.494799 44 H 6.458200 4.454804 4.800438 7.240786 7.035368 45 H 6.334826 6.870454 8.579532 6.860239 4.840761 46 H 4.564557 5.169190 6.155736 4.606638 3.715718 47 H 8.289907 8.739022 10.402947 8.606375 6.867290 48 H 7.048064 7.497470 8.533751 6.958082 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395272 4.195149 6.845482 4.125624 4.815668 22 C 6.639813 7.243175 1.368150 7.994425 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743323 1.475005 9.248447 9.114733 25 C 4.528076 4.168438 7.366850 5.127898 4.802076 26 C 9.115717 9.104482 2.508686 10.478136 10.471448 27 C 8.083083 7.509226 2.482378 9.381945 8.883223 28 C 10.309380 10.096718 3.779164 11.663763 11.475748 29 C 9.405352 8.679559 3.761819 10.686184 10.041439 30 C 10.439415 9.907366 4.267072 11.758592 11.281672 31 C 11.792810 11.132538 5.705491 13.096806 12.495902 32 H 2.764083 3.831340 4.316128 3.979551 4.794496 33 H 4.122070 4.472018 3.633012 5.449174 5.724043 34 H 2.942729 4.213629 4.649271 4.232334 5.214208 35 H 4.573035 3.784621 4.058822 5.593228 4.949800 36 H 3.411230 2.946139 5.332217 4.186738 3.798862 37 H 4.591614 4.581281 4.295043 5.548302 5.534786 38 H 3.968099 2.869794 4.905277 5.021220 4.183397 39 H 3.353201 1.083702 6.545965 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082591 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325616 4.698814 7.067328 3.990342 5.210522 43 H 7.553869 8.277741 2.212282 8.899492 9.537673 44 H 5.402882 4.689236 8.110836 5.874914 5.206817 45 H 9.241440 9.497648 2.735819 10.606286 10.838648 46 H 7.310402 6.540978 2.668080 8.565031 7.904677 47 H 11.247519 11.131480 4.656820 12.610483 12.508952 48 H 9.743488 8.762300 4.632232 10.969235 10.090126 21 22 23 24 25 21 C 0.000000 22 C 6.816172 0.000000 23 C 4.762118 8.816988 0.000000 24 C 7.901856 2.538138 9.764024 0.000000 25 C 2.088854 7.688337 5.225834 8.135791 0.000000 26 C 8.987671 3.027550 11.067962 1.400712 9.302617 27 C 8.057233 3.765480 9.706732 1.400392 7.941325 28 C 10.057431 4.409038 12.169333 2.421374 10.168836 29 C 9.233002 4.947559 10.940974 2.420740 8.936005 30 C 10.168146 5.206442 12.112117 2.792237 10.002152 31 C 11.427116 6.620812 13.389051 4.230673 11.116529 32 H 4.774401 4.233343 4.826708 5.696608 5.926569 33 H 3.249123 3.803893 6.104297 4.655702 3.886931 34 H 2.645451 4.416708 5.193216 5.935353 4.133626 35 H 6.318071 4.859671 5.718601 4.846711 6.505316 36 H 5.991700 5.799784 4.319027 6.367229 6.458171 37 H 6.878988 4.684605 5.937446 5.333841 7.534821 38 H 3.772115 5.614032 5.071896 5.602344 3.255207 39 H 4.692595 7.214050 3.374032 7.352007 4.258939 40 H 4.573326 8.508907 2.162246 9.975555 5.821602 41 H 5.656093 9.385067 2.140268 9.782902 5.322701 42 H 1.081180 6.835811 4.883566 8.238894 3.149780 43 H 7.533692 1.079755 9.785987 2.942349 8.472284 44 H 3.132769 8.540837 5.760226 8.750993 1.080327 45 H 9.139671 2.733134 11.313746 2.160954 9.677068 46 H 7.408321 4.024972 8.793179 2.145000 7.176551 47 H 10.934925 5.075456 13.165321 3.406412 11.108157 48 H 9.558171 5.889546 11.092591 3.405886 9.034367 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808076 6.145215 8.076332 7.524015 8.389055 33 H 5.762478 4.920442 6.855397 6.162433 7.026983 34 H 6.969742 6.395027 8.198093 7.714343 8.525856 35 H 6.166429 4.641378 7.104269 5.823553 6.957308 36 H 7.644627 6.332828 8.698396 7.566157 8.664104 37 H 6.465106 5.533103 7.557132 6.773163 7.691347 38 H 6.942763 5.234908 7.799466 6.320837 7.528899 39 H 8.742881 6.938957 9.627171 8.017311 9.304918 40 H 11.146993 10.216028 12.381081 11.547094 12.564310 41 H 11.163824 9.421949 12.094899 10.501542 11.793958 42 H 9.254966 8.556965 10.405186 9.788127 10.647105 43 H 2.921795 4.302921 4.252733 5.302090 5.281050 44 H 9.923978 8.412342 10.688788 9.297069 10.401717 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350960 3.339249 0.000000 34 H 9.903385 2.571704 1.783319 0.000000 35 H 8.205773 3.061776 4.243986 4.689973 0.000000 36 H 9.947359 2.508141 4.738793 4.530840 1.778305 37 H 9.003869 2.491091 4.902688 4.834317 1.775048 38 H 8.707048 4.038076 2.552169 3.501182 3.437446 39 H 10.461384 4.281573 4.512044 4.671559 3.441017 40 H 13.929016 4.518518 6.127574 4.698458 6.482424 41 H 12.944380 5.766877 6.579905 6.222660 5.499209 42 H 11.953251 4.682257 3.641792 2.538196 6.704514 43 H 6.623932 5.170864 4.620512 5.178669 5.922193 44 H 11.427158 6.866351 4.775778 5.185238 7.120096 45 H 4.588472 6.831239 5.977709 6.980199 6.623180 46 H 4.604583 5.578317 4.409424 5.890616 3.798546 47 H 2.671783 8.954803 7.755328 9.041937 8.119783 48 H 2.672732 8.058499 6.643937 8.252397 6.052152 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793310 0.000000 39 H 3.060520 4.610971 2.410145 0.000000 40 H 5.014050 6.223889 5.995098 4.955109 0.000000 41 H 4.447168 6.218913 4.745802 2.505543 4.295545 42 H 6.216403 6.996438 4.582063 5.353160 4.200759 43 H 6.845475 5.663103 6.591560 8.268993 9.347219 44 H 7.142484 8.295395 3.773781 4.623091 6.596865 45 H 7.947885 6.665331 7.468873 9.248047 11.187226 46 H 5.510902 4.938943 4.308318 5.914410 9.450796 47 H 9.680901 8.464131 8.836011 10.687826 13.290758 48 H 7.818587 7.195816 6.408992 7.994757 11.886852 41 42 43 44 45 41 H 0.000000 42 H 6.136555 0.000000 43 H 10.426696 7.484603 0.000000 44 H 5.529358 4.165666 9.327973 0.000000 45 H 11.601999 9.284549 2.275481 10.377736 0.000000 46 H 8.398299 7.975480 4.768202 7.616739 4.293026 47 H 13.148798 11.235976 4.712162 11.638195 2.464150 48 H 10.446135 10.204609 6.321614 9.280132 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891717 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2225011165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2275 86. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000251 -0.000002804 -0.000001686 2 9 0.000000023 -0.000002287 -0.000000982 3 9 0.000000003 0.000001178 -0.000001077 4 8 -0.000000097 0.000001408 0.000000502 5 7 0.000000195 -0.000000781 0.000002603 6 7 0.000000357 -0.000000042 -0.000001295 7 7 -0.000000569 -0.000000069 0.000003125 8 7 -0.000000710 -0.000001394 0.000003966 9 7 0.000000006 0.000002704 0.000001111 10 6 -0.000000111 -0.000000089 -0.000000083 11 6 0.000000051 -0.000000401 -0.000001848 12 6 -0.000000266 -0.000001368 0.000001023 13 6 0.000000005 0.000000336 -0.000000330 14 6 0.000000165 0.000001052 -0.000002784 15 6 -0.000000227 -0.000001341 -0.000001283 16 6 0.000000112 -0.000000886 -0.000000837 17 6 0.000000109 0.000001841 -0.000000038 18 6 0.000000248 -0.000001050 -0.000000594 19 6 0.000000106 -0.000000584 -0.000000954 20 6 0.000000043 0.000002152 -0.000000473 21 6 -0.000000127 -0.000001968 0.000003005 22 6 0.000000052 -0.000002759 -0.000001472 23 6 0.000000083 0.000000931 -0.000000871 24 6 0.000000015 -0.000000308 -0.000000534 25 6 0.000000260 0.000000410 0.000004510 26 6 -0.000000213 -0.000001156 -0.000000677 27 6 -0.000000029 0.000001193 0.000000275 28 6 0.000000061 -0.000000424 -0.000000074 29 6 -0.000000181 0.000002116 0.000000278 30 6 -0.000000090 0.000001204 0.000000422 31 6 0.000000151 0.000002019 0.000000700 32 1 0.000000157 -0.000001403 -0.000002235 33 1 -0.000000121 -0.000001303 0.000001390 34 1 0.000000003 -0.000002481 0.000000640 35 1 0.000000166 0.000001924 -0.000002327 36 1 0.000000196 0.000001450 -0.000002981 37 1 0.000000278 0.000000647 -0.000003931 38 1 -0.000000010 0.000001486 0.000001570 39 1 -0.000000025 0.000002726 0.000000071 40 1 0.000000052 -0.000001558 -0.000001345 41 1 0.000000042 0.000003304 -0.000000303 42 1 -0.000000134 -0.000002999 0.000002501 43 1 -0.000000055 -0.000003586 -0.000001321 44 1 -0.000000362 0.000000993 0.000005205 45 1 0.000000086 -0.000002293 -0.000001148 46 1 -0.000000000 0.000001922 0.000000059 47 1 0.000000057 -0.000000960 -0.000000309 48 1 -0.000000006 0.000003296 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005205 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000100 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= -1.09D-11 DEPred=-9.58D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00235 0.00317 0.00390 0.00612 0.00696 Eigenvalues --- 0.00893 0.01079 0.01243 0.01505 0.01531 Eigenvalues --- 0.01736 0.01846 0.01920 0.02095 0.02114 Eigenvalues --- 0.02150 0.02158 0.02182 0.02188 0.02200 Eigenvalues --- 0.02206 0.02215 0.02222 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02287 0.02354 0.02497 Eigenvalues --- 0.02509 0.02698 0.02854 0.03255 0.03998 Eigenvalues --- 0.04874 0.05000 0.05242 0.05536 0.05616 Eigenvalues --- 0.05745 0.05913 0.05989 0.06620 0.06848 Eigenvalues --- 0.07982 0.08261 0.08336 0.09288 0.12726 Eigenvalues --- 0.14605 0.15681 0.15860 0.15991 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16012 0.16018 Eigenvalues --- 0.16039 0.16072 0.16131 0.16457 0.17617 Eigenvalues --- 0.18302 0.20107 0.21154 0.22076 0.22307 Eigenvalues --- 0.22682 0.23050 0.23496 0.24061 0.24110 Eigenvalues --- 0.24429 0.24632 0.24868 0.25006 0.25184 Eigenvalues --- 0.25381 0.25898 0.26149 0.27488 0.28094 Eigenvalues --- 0.28605 0.29406 0.29852 0.30973 0.31687 Eigenvalues --- 0.32386 0.33105 0.33839 0.34120 0.34499 Eigenvalues --- 0.34553 0.34577 0.34787 0.35114 0.35219 Eigenvalues --- 0.35387 0.35479 0.35504 0.35600 0.35620 Eigenvalues --- 0.35679 0.35850 0.36042 0.36233 0.36609 Eigenvalues --- 0.37381 0.40217 0.40450 0.42111 0.42518 Eigenvalues --- 0.43159 0.44366 0.45517 0.45838 0.46569 Eigenvalues --- 0.46696 0.46781 0.47495 0.47550 0.47899 Eigenvalues --- 0.48483 0.48699 0.49901 0.51777 0.52893 Eigenvalues --- 0.53417 0.53995 0.56703 0.59132 0.62859 Eigenvalues --- 0.65447 0.78615 1.29548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.17088764D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35448778D-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 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 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A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 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0.00001 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00001 0.00001 -3.11838 D105 3.13405 -0.00000 0.00000 -0.00001 -0.00001 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.531808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570291 2.611278 2 9 0 -3.549737 -0.898597 1.750522 3 9 0 -6.946885 -0.979043 -1.466027 4 8 0 -0.786287 0.289467 -1.237575 5 7 0 -2.181879 2.002429 0.774017 6 7 0 1.563625 -1.046314 0.241183 7 7 0 -1.975585 2.737072 -0.338073 8 7 0 -3.800792 3.472930 0.762396 9 7 0 8.679455 0.813959 -1.719922 10 6 0 -1.504199 -0.187925 -0.127179 11 6 0 -0.870561 -1.549405 0.280159 12 6 0 -1.370789 0.828627 1.032140 13 6 0 -2.977452 -0.400222 -0.488843 14 6 0 -0.778645 -2.495192 -0.919877 15 6 0 0.492555 -1.364306 0.895623 16 6 0 -3.933674 -0.750488 0.461873 17 6 0 -3.426309 -0.253494 -1.801889 18 6 0 2.660454 -0.940690 1.072215 19 6 0 -5.271357 -0.950453 0.169973 20 6 0 -4.760425 -0.446074 -2.148538 21 6 0 -3.280102 2.444270 1.407437 22 6 0 2.403996 -1.186004 2.393534 23 6 0 -5.659038 -0.791080 -1.151993 24 6 0 3.964014 -0.574784 0.486995 25 6 0 -2.969829 3.607832 -0.299362 26 6 0 5.149487 -0.668309 1.227197 27 6 0 4.019593 -0.123378 -0.837482 28 6 0 6.364293 -0.310059 0.664842 29 6 0 5.230584 0.235815 -1.410032 30 6 0 6.406778 0.144775 -0.658312 31 6 0 7.665771 0.515537 -1.247013 32 1 0 -1.528071 -1.981990 1.042075 33 1 0 -0.323294 1.131715 1.105245 34 1 0 -1.695438 0.405607 1.982864 35 1 0 -0.109863 -2.072054 -1.669943 36 1 0 -1.764809 -2.646829 -1.364731 37 1 0 -0.385492 -3.463419 -0.602739 38 1 0 -1.011307 1.229664 -1.350475 39 1 0 -2.700301 0.009824 -2.562143 40 1 0 -5.980347 -1.217471 0.943302 41 1 0 -5.107048 -0.333145 -3.168513 42 1 0 -3.647020 1.993307 2.319003 43 1 0 3.081736 -1.154218 3.233491 44 1 0 -3.091941 4.364672 -1.060537 45 1 0 5.129120 -1.036230 2.247483 46 1 0 3.099780 -0.057500 -1.406822 47 1 0 7.281047 -0.385381 1.238698 48 1 0 5.272533 0.587662 -2.434744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540703 4.239915 6.293987 0.000000 5 N 4.970709 3.352693 6.050806 2.988046 0.000000 6 N 2.561569 5.333516 8.680315 3.081092 4.858760 7 N 5.886849 4.478646 6.308376 2.866060 1.348703 8 N 7.036971 4.488838 5.889298 4.818875 2.187096 9 N 9.348558 12.826923 15.730919 9.492525 11.207175 10 C 3.803960 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124660 6.347928 2.385806 3.818243 12 C 3.567368 2.871792 6.371919 2.404982 1.449933 13 C 4.983807 2.364454 4.128718 2.416087 2.828513 14 C 3.955598 4.166425 6.375278 2.802734 5.006690 15 C 1.746355 4.157867 7.814799 2.986794 4.301428 16 C 5.213862 1.352761 3.584477 3.725006 3.277922 17 C 6.213848 3.612619 3.610218 2.753720 3.643225 18 C 2.536359 6.247267 9.937057 4.327637 5.674421 19 C 6.522556 2.337692 2.341945 4.861527 4.316162 20 C 7.364250 4.107702 2.351698 4.143023 4.602760 21 C 5.811145 3.371226 5.781103 4.225917 1.342587 22 C 1.716544 5.995248 10.118202 5.053699 5.815427 23 C 7.468888 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626127 11.091683 5.127030 6.670563 25 C 7.006183 4.984598 6.182031 4.081622 2.085743 26 C 4.703887 8.717993 12.396460 6.498142 7.815827 27 C 4.970797 8.037008 11.017753 4.840145 6.750870 28 C 6.078687 9.990649 13.497244 7.423572 8.854184 29 C 6.288972 9.400533 12.238046 6.019581 7.926891 30 C 6.759035 10.296761 13.425188 7.217802 8.903228 31 C 8.193332 11.694982 14.690523 8.455087 10.162265 32 H 2.792828 2.400577 6.054751 3.302509 4.046593 33 H 3.272730 3.866327 7.412064 2.532301 2.078989 34 H 3.202506 2.278893 6.433490 3.348324 2.061013 35 H 4.394524 4.990924 6.926841 2.494248 5.183397 36 H 4.823690 3.993380 5.444785 3.097662 5.134569 37 H 3.897745 4.704104 7.068894 3.827246 5.915908 38 H 5.159529 4.537545 6.334258 0.973320 2.545756 39 H 6.413492 4.488413 4.495865 2.344383 3.920357 40 H 6.938321 2.580921 2.606896 5.831411 4.982447 41 H 8.317807 5.190555 2.588560 4.773378 5.436457 42 H 5.663630 2.948855 5.835274 4.871972 2.129250 43 H 2.453453 6.800072 11.076525 6.085743 6.612041 44 H 7.964299 5.984449 6.601538 4.685582 3.126338 45 H 4.431238 8.694162 12.634212 6.992506 8.053275 46 H 4.896680 7.408937 10.089015 3.905195 6.074149 47 H 6.782671 10.855010 14.494896 8.465768 9.770596 48 H 7.114449 9.877138 12.357473 6.183157 8.238080 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611937 10.915024 12.999562 0.000000 10 C 3.206878 2.970233 4.412204 10.356032 0.000000 11 C 2.485937 4.469583 5.834608 10.039354 1.555972 12 C 3.570967 2.425989 3.601391 10.420243 1.547642 13 C 4.644541 3.296829 4.152685 11.784451 1.531779 14 C 2.988903 5.398866 6.897963 10.052174 2.545247 15 C 1.294837 4.943179 6.469113 8.866298 2.533184 16 C 5.509675 4.078860 4.236181 12.895687 2.562383 17 C 5.449968 3.631920 4.538946 12.153012 2.550188 18 C 1.380146 6.083395 7.830947 6.863177 4.398810 19 C 6.836025 4.971726 4.698919 14.188376 3.855027 20 C 6.787095 4.600601 4.975241 13.505619 3.841294 21 C 6.083258 2.198704 1.321112 12.468733 3.526660 22 C 2.314811 6.483281 7.928788 7.765421 4.756484 23 C 7.360227 5.165089 5.029884 14.439220 4.321658 24 C 2.458583 6.850399 8.760825 5.388365 5.516178 25 C 6.519622 1.322211 1.355001 12.063562 4.072528 26 C 3.738117 8.050674 9.872862 4.831491 6.807102 27 C 2.836743 6.661363 8.755083 4.834419 5.569648 28 C 4.875241 8.935570 10.846635 3.508631 7.909196 29 C 4.221013 7.702873 9.836875 3.510697 6.868957 30 C 5.067930 8.779896 10.830029 2.596129 7.935764 31 C 6.472271 9.935650 12.011077 1.157693 9.264839 32 H 3.327988 4.937066 5.916049 10.937986 2.141587 33 H 3.008467 2.718530 4.206166 9.440976 2.157511 34 H 3.970267 3.301659 3.915422 11.023420 2.200258 35 H 2.739545 5.327521 7.091268 9.251144 2.806106 36 H 4.027292 5.484965 6.791270 11.008445 2.765079 37 H 3.217710 6.406601 7.851166 10.085501 3.493784 38 H 3.787312 2.055984 4.156645 9.706707 1.936222 39 H 5.211059 3.592990 4.925113 11.439179 2.720076 40 H 7.578508 5.772213 5.175234 15.037595 4.716121 41 H 7.525458 5.219548 5.625349 13.909778 4.717131 42 H 6.380240 3.225978 2.153127 13.024814 3.915772 43 H 3.357114 7.312640 8.653671 7.729455 5.767030 44 H 7.255863 2.101734 2.149595 12.312925 4.911030 45 H 4.091221 8.449836 10.113423 5.636345 7.096446 46 H 2.460375 5.891620 8.049058 5.655992 4.780284 47 H 5.841300 9.895512 11.743960 3.485311 8.892984 48 H 4.856590 7.845458 10.043491 3.488452 7.200728 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067482 0.000000 15 C 1.507032 2.880910 3.858387 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861015 4.489589 17 C 3.542056 3.664406 1.395382 3.579565 4.885486 18 C 3.669599 4.402614 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874265 5.824133 20 C 4.716667 4.819876 2.436325 4.643605 6.140347 21 C 4.798550 2.529156 3.431998 6.005994 5.385178 22 C 3.914223 4.490115 6.155123 4.777224 2.434981 23 C 5.055257 5.077693 2.789881 5.174564 6.508718 24 C 4.936172 5.543182 7.011896 5.306607 3.583483 25 C 5.598202 3.471859 4.012538 6.514079 6.175617 26 C 6.157451 6.692747 8.310464 6.564311 4.720315 27 C 5.215006 5.784291 7.011194 5.353072 4.121111 28 C 7.350312 7.827069 9.413147 7.635949 5.970093 29 C 6.577821 7.063551 8.284020 6.618873 5.506846 30 C 7.530647 7.988481 9.401570 7.659513 6.298418 31 C 8.914326 9.324805 10.709419 8.971046 7.718791 32 H 1.095429 2.815032 2.635603 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178866 2.634325 34 H 2.720606 1.090055 2.898665 4.204885 3.016952 35 H 2.157481 4.159944 3.523221 1.090374 2.728726 36 H 2.170180 4.240169 2.699060 1.092432 3.442348 37 H 2.162927 4.697372 4.014275 1.092066 2.724396 38 H 3.225214 2.442727 2.695305 3.756874 3.746363 39 H 3.722610 3.918789 2.131554 3.558779 4.902929 40 H 5.163318 5.044050 3.425830 5.671130 6.474743 41 H 5.596467 5.740630 3.423493 5.335343 6.995431 42 H 4.941297 2.862469 3.749841 6.234144 5.516852 43 H 4.949646 5.348140 7.151087 5.826768 3.494799 44 H 6.458196 4.454803 4.800433 7.240778 7.035365 45 H 6.334815 6.870485 8.579539 6.860206 4.840753 46 H 4.564570 5.169114 6.155721 4.606695 3.715726 47 H 8.289902 8.739036 10.402953 8.606357 6.867286 48 H 7.048075 7.497404 8.533739 6.958129 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395250 4.195126 6.845476 4.125597 4.815641 22 C 6.639808 7.243177 1.368150 7.994420 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899682 7.743326 1.475005 9.248444 9.114737 25 C 4.528071 4.168429 7.366842 5.127891 4.802066 26 C 9.115717 9.104489 2.508685 10.478136 10.471453 27 C 8.083072 7.509226 2.482378 9.381939 8.883227 28 C 10.309379 10.096725 3.779163 11.663763 11.475755 29 C 9.405341 8.679561 3.761819 10.686178 10.041445 30 C 10.439409 9.907371 4.267071 11.758589 11.281679 31 C 11.792804 11.132545 5.705490 13.096804 12.495911 32 H 2.764083 3.831336 4.316127 3.979550 4.794492 33 H 4.122070 4.472017 3.633002 5.449173 5.724042 34 H 2.942732 4.213631 4.649257 4.232336 5.214210 35 H 4.573041 3.784625 4.058826 5.593237 4.949807 36 H 3.411241 2.946140 5.332220 4.186751 3.798867 37 H 4.591622 4.581282 4.295046 5.548312 5.534790 38 H 3.968103 2.869803 4.905272 5.021225 4.183407 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325585 4.698785 7.067323 3.990304 5.210487 43 H 7.553863 8.277742 2.212281 8.899485 9.537673 44 H 5.402879 4.689228 8.110829 5.874909 5.206809 45 H 9.241443 9.497655 2.735817 10.606287 10.838652 46 H 7.310385 6.540974 2.668081 8.565021 7.904679 47 H 11.247521 11.131489 4.656819 12.610485 12.508961 48 H 9.743473 8.762300 4.632232 10.969228 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816176 0.000000 23 C 4.762090 8.816986 0.000000 24 C 7.901843 2.538137 9.764025 0.000000 25 C 2.088854 7.688338 5.225825 8.135774 0.000000 26 C 8.987693 3.027553 11.067964 1.400711 9.302637 27 C 8.057173 3.765474 9.706732 1.400391 7.941255 28 C 10.057442 4.409038 12.169337 2.421373 10.168844 29 C 9.232940 4.947553 10.940976 2.420740 8.935931 30 C 10.168119 5.206438 12.112120 2.792237 10.002118 31 C 11.427085 6.620809 13.389056 4.230672 11.116489 32 H 4.774398 4.233342 4.826705 5.696608 5.926569 33 H 3.249129 3.803895 6.104295 4.655682 3.886930 34 H 2.645453 4.416700 5.193217 5.935334 4.133627 35 H 6.318059 4.859673 5.718611 4.846718 6.505305 36 H 5.991687 5.799785 4.319037 6.367235 6.458163 37 H 6.878980 4.684604 5.937454 5.333848 7.534814 38 H 3.772106 5.614032 5.071904 5.602334 3.255200 39 H 4.692575 7.214055 3.374032 7.352014 4.258929 40 H 4.573301 8.508900 2.162246 9.975550 5.821596 41 H 5.656065 9.385069 2.140269 9.782909 5.322690 42 H 1.081180 6.835815 4.883527 8.238883 3.149780 43 H 7.533697 1.079755 9.785983 2.942346 8.472285 44 H 3.132769 8.540839 5.760219 8.750976 1.080327 45 H 9.139725 2.733142 11.313747 2.160953 9.677122 46 H 7.408225 4.024965 8.793177 2.145000 7.176439 47 H 10.934957 5.075458 13.165325 3.406411 11.108188 48 H 9.558081 5.889539 11.092593 3.405886 9.034257 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808070 6.145222 8.076328 7.524022 8.389057 33 H 5.762490 4.920378 6.855398 6.162370 7.026951 34 H 6.969744 6.394980 8.198087 7.714295 8.525828 35 H 6.166416 4.641415 7.104262 5.823588 6.957322 36 H 7.644614 6.332859 8.698389 7.566189 8.664117 37 H 6.465083 5.533150 7.557119 6.773209 7.691364 38 H 6.942772 5.234868 7.799470 6.320798 7.528881 39 H 8.742891 6.938961 9.627182 8.017317 9.304927 40 H 11.146990 10.216019 12.381078 11.547086 12.564305 41 H 11.163831 9.421958 12.094909 10.501553 11.793969 42 H 9.254987 8.556911 10.405198 9.788071 10.647081 43 H 2.921800 4.302910 4.252734 5.302079 5.281043 44 H 9.924000 8.412269 10.688799 9.296990 10.401682 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350925 3.339257 0.000000 34 H 9.903355 2.571715 1.783319 0.000000 35 H 8.205789 3.061775 4.243978 4.689974 0.000000 36 H 9.947375 2.508141 4.738791 4.530847 1.778305 37 H 9.003889 2.491091 4.902686 4.834322 1.775048 38 H 8.707029 4.038077 2.552159 3.501179 3.437441 39 H 10.461394 4.281569 4.512043 4.671561 3.441018 40 H 13.929011 4.518519 6.127573 4.698459 6.482434 41 H 12.944394 5.766872 6.579903 6.222662 5.499216 42 H 11.953223 4.682252 3.641800 2.538199 6.704501 43 H 6.623924 5.170864 4.620514 5.178660 5.922195 44 H 11.427116 6.866351 4.775775 5.185239 7.120084 45 H 4.588473 6.831227 5.977750 6.980222 6.623148 46 H 4.604583 5.578330 4.409325 5.890548 3.798614 47 H 2.671783 8.954797 7.755346 9.041943 8.119766 48 H 2.672732 8.058511 6.643853 8.252334 6.052205 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793307 0.000000 39 H 3.060515 4.610968 2.410156 0.000000 40 H 5.014065 6.223900 5.995102 4.955109 0.000000 41 H 4.447171 6.218915 4.745812 2.505543 4.295545 42 H 6.216388 6.996428 4.582053 5.353137 4.200722 43 H 6.845476 5.663104 6.591559 8.268998 9.347210 44 H 7.142476 8.295387 3.773775 4.623083 6.596861 45 H 7.947853 6.665280 7.468896 9.248057 11.187224 46 H 5.510955 4.939024 4.308248 5.914410 9.450785 47 H 9.680883 8.464103 8.836024 10.687839 13.290757 48 H 7.818634 7.195884 6.408934 7.994761 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136521 0.000000 43 H 10.426697 7.484609 0.000000 44 H 5.529349 4.165666 9.327975 0.000000 45 H 11.602003 9.284602 2.275502 10.377792 0.000000 46 H 8.398307 7.975393 4.768188 7.616622 4.293026 47 H 13.148808 11.236008 4.712167 11.638229 2.464152 48 H 10.446148 10.204527 6.321600 9.280014 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891727 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2237247470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1533 404. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000097 -0.000003329 -0.000001660 2 9 0.000000026 -0.000002409 -0.000000985 3 9 0.000000134 0.000001207 -0.000001054 4 8 0.000000084 0.000001357 0.000000456 5 7 -0.000000467 -0.000001398 0.000002275 6 7 0.000000016 -0.000000210 -0.000001179 7 7 0.000000043 0.000000489 0.000003557 8 7 0.000000024 -0.000000945 0.000004390 9 7 -0.000000007 0.000002621 0.000001085 10 6 0.000000011 0.000000106 -0.000000125 11 6 0.000000077 -0.000000452 -0.000001624 12 6 0.000000093 -0.000001319 0.000001162 13 6 0.000000082 0.000000390 -0.000000389 14 6 0.000000240 0.000000989 -0.000002805 15 6 0.000000202 -0.000000787 -0.000001526 16 6 -0.000000048 -0.000000789 -0.000000759 17 6 0.000000000 0.000001802 -0.000000215 18 6 -0.000000051 -0.000001234 -0.000001231 19 6 0.000000116 -0.000000623 -0.000000988 20 6 0.000000059 0.000002155 -0.000000371 21 6 -0.000000163 -0.000001870 0.000002995 22 6 -0.000000010 -0.000002462 -0.000001074 23 6 -0.000000006 0.000000859 -0.000000875 24 6 -0.000000018 -0.000000220 -0.000000586 25 6 -0.000000747 -0.000000144 0.000004054 26 6 0.000000089 -0.000001098 -0.000000544 27 6 -0.000000044 0.000001222 0.000000007 28 6 0.000000118 -0.000000228 -0.000000250 29 6 0.000000063 0.000001993 0.000000468 30 6 0.000000012 0.000001194 0.000000313 31 6 -0.000000161 0.000002014 0.000000886 32 1 0.000000125 -0.000001310 -0.000002215 33 1 -0.000000073 -0.000001382 0.000001496 34 1 -0.000000057 -0.000002487 0.000000512 35 1 0.000000145 0.000001926 -0.000002283 36 1 0.000000212 0.000001470 -0.000002968 37 1 0.000000236 0.000000657 -0.000003923 38 1 -0.000000192 0.000001482 0.000001520 39 1 0.000000034 0.000002801 0.000000131 40 1 0.000000072 -0.000001566 -0.000001367 41 1 0.000000021 0.000003316 -0.000000299 42 1 -0.000000176 -0.000003029 0.000002353 43 1 0.000000074 -0.000003576 -0.000001153 44 1 -0.000000275 0.000000993 0.000005214 45 1 0.000000040 -0.000002235 -0.000001078 46 1 -0.000000011 0.000001793 0.000000090 47 1 -0.000000005 -0.000000899 -0.000000308 48 1 -0.000000031 0.000003165 0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005214 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000072 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= 6.14D-11 DEPred=-5.53D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00284 0.00402 0.00603 0.00703 Eigenvalues --- 0.00907 0.01089 0.01257 0.01499 0.01528 Eigenvalues --- 0.01745 0.01850 0.01919 0.02095 0.02115 Eigenvalues --- 0.02149 0.02158 0.02183 0.02188 0.02198 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02290 0.02354 0.02505 Eigenvalues --- 0.02511 0.02715 0.02851 0.03340 0.04001 Eigenvalues --- 0.04873 0.05019 0.05275 0.05538 0.05618 Eigenvalues --- 0.05748 0.05913 0.05994 0.06691 0.06839 Eigenvalues --- 0.07981 0.08266 0.08363 0.09303 0.12735 Eigenvalues --- 0.14621 0.15723 0.15906 0.15996 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16014 0.16022 Eigenvalues --- 0.16056 0.16090 0.16132 0.16471 0.17614 Eigenvalues --- 0.18298 0.20160 0.21197 0.22076 0.22307 Eigenvalues --- 0.22679 0.23130 0.23511 0.24073 0.24122 Eigenvalues --- 0.24411 0.24651 0.24882 0.25009 0.25237 Eigenvalues --- 0.25435 0.25903 0.26183 0.27507 0.28209 Eigenvalues --- 0.28683 0.29416 0.29935 0.31073 0.31680 Eigenvalues --- 0.32306 0.33196 0.33890 0.34127 0.34501 Eigenvalues --- 0.34551 0.34578 0.34794 0.35117 0.35225 Eigenvalues --- 0.35448 0.35480 0.35505 0.35607 0.35627 Eigenvalues --- 0.35679 0.35870 0.36041 0.36238 0.36609 Eigenvalues --- 0.37400 0.40237 0.40484 0.42095 0.42553 Eigenvalues --- 0.43155 0.44392 0.45524 0.45955 0.46611 Eigenvalues --- 0.46757 0.46812 0.47520 0.47550 0.47900 Eigenvalues --- 0.48488 0.49380 0.49915 0.51911 0.52899 Eigenvalues --- 0.53512 0.54020 0.56705 0.59158 0.62903 Eigenvalues --- 0.65491 0.78725 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.22662569D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54609 0.45391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -2.94350 D43 1.25913 -0.00000 -0.00000 0.00000 0.00000 1.25913 D44 -0.85074 0.00000 -0.00000 0.00000 0.00000 -0.85073 D45 -0.83196 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 -0.00000 -0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 -0.00000 0.00000 0.00000 1.26081 D48 -3.03598 -0.00000 -0.00000 0.00000 0.00000 -3.03598 D49 0.10900 -0.00000 -0.00000 0.00000 0.00000 0.10901 D50 1.18990 -0.00000 -0.00000 0.00000 0.00000 1.18991 D51 -1.94830 -0.00000 -0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 -0.00000 0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21622 D54 1.10973 -0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99054 -0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 -0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12782 0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D61 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-0.00000 -0.00000 0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 -0.00000 0.00000 -0.00000 -3.12539 D87 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D89 -2.95277 -0.00000 -0.00003 -0.00000 -0.00003 -2.95280 D90 0.18916 -0.00000 -0.00003 0.00000 -0.00003 0.18913 D91 0.19849 -0.00000 -0.00003 0.00000 -0.00003 0.19846 D92 -2.94277 -0.00000 -0.00003 0.00000 -0.00003 -2.94280 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00000 0.00000 -0.00000 0.02355 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 0.00000 -0.00000 -3.11838 D105 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00305 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.939898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570302 2.611273 2 9 0 -3.549737 -0.898599 1.750519 3 9 0 -6.946885 -0.979039 -1.466030 4 8 0 -0.786287 0.289469 -1.237576 5 7 0 -2.181879 2.002426 0.774021 6 7 0 1.563625 -1.046315 0.241181 7 7 0 -1.975591 2.737069 -0.338069 8 7 0 -3.800785 3.472936 0.762416 9 7 0 8.679454 0.813957 -1.719923 10 6 0 -1.504199 -0.187925 -0.127182 11 6 0 -0.870562 -1.549406 0.280154 12 6 0 -1.370788 0.828624 1.032140 13 6 0 -2.977452 -0.400221 -0.488846 14 6 0 -0.778644 -2.495191 -0.919884 15 6 0 0.492554 -1.364308 0.895620 16 6 0 -3.933674 -0.750487 0.461870 17 6 0 -3.426309 -0.253492 -1.801891 18 6 0 2.660453 -0.940692 1.072214 19 6 0 -5.271357 -0.950451 0.169970 20 6 0 -4.760424 -0.446071 -2.148541 21 6 0 -3.280094 2.444273 1.407452 22 6 0 2.403994 -1.186010 2.393532 23 6 0 -5.659038 -0.791077 -1.151996 24 6 0 3.964013 -0.574784 0.486995 25 6 0 -2.969831 3.607833 -0.299350 26 6 0 5.149483 -0.668280 1.227207 27 6 0 4.019596 -0.123407 -0.837492 28 6 0 6.364289 -0.310030 0.664852 29 6 0 5.230587 0.235785 -1.410042 30 6 0 6.406777 0.144774 -0.658312 31 6 0 7.665771 0.515536 -1.247013 32 1 0 -1.528072 -1.981992 1.042068 33 1 0 -0.323292 1.131711 1.105245 34 1 0 -1.695436 0.405601 1.982863 35 1 0 -0.109860 -2.072051 -1.669948 36 1 0 -1.764808 -2.646825 -1.364740 37 1 0 -0.385493 -3.463419 -0.602748 38 1 0 -1.011311 1.229666 -1.350477 39 1 0 -2.700300 0.009827 -2.562145 40 1 0 -5.980348 -1.217470 0.943299 41 1 0 -5.107048 -0.333140 -3.168515 42 1 0 -3.647006 1.993311 2.319022 43 1 0 3.081733 -1.154228 3.233490 44 1 0 -3.091947 4.364674 -1.060524 45 1 0 5.129112 -1.036176 2.247501 46 1 0 3.099786 -0.057551 -1.406838 47 1 0 7.281039 -0.385329 1.238716 48 1 0 5.272539 0.587610 -2.434762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725991 4.679025 0.000000 4 O 4.540705 4.239915 6.293987 0.000000 5 N 4.970711 3.352690 6.050806 2.988047 0.000000 6 N 2.561569 5.333516 8.680315 3.081092 4.858759 7 N 5.886853 4.478640 6.308369 2.866061 1.348703 8 N 7.036970 4.488840 5.889313 4.818882 2.187096 9 N 9.348559 12.826923 15.730918 9.492524 11.207175 10 C 3.803961 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124661 6.347927 2.385806 3.818242 12 C 3.567369 2.871792 6.371920 2.404982 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828513 14 C 3.955596 4.166427 6.375279 2.802734 5.006690 15 C 1.746355 4.157867 7.814798 2.986794 4.301428 16 C 5.213862 1.352761 3.584477 3.725006 3.277920 17 C 6.213848 3.612619 3.610218 2.753720 3.643226 18 C 2.536359 6.247266 9.937056 4.327637 5.674420 19 C 6.522556 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143023 4.602761 21 C 5.811143 3.371230 5.781118 4.225923 1.342586 22 C 1.716544 5.995247 10.118201 5.053700 5.815425 23 C 7.468887 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626126 11.091683 5.127030 6.670561 25 C 7.006186 4.984594 6.182030 4.081626 2.085743 26 C 4.703887 8.717989 12.396459 6.498138 7.815812 27 C 4.970798 8.037010 11.017753 4.840150 6.750884 28 C 6.078688 9.990646 13.497243 7.423568 8.854171 29 C 6.288973 9.400536 12.238045 6.019585 7.926904 30 C 6.759036 10.296760 13.425187 7.217802 8.903228 31 C 8.193333 11.694982 14.690521 8.455086 10.162265 32 H 2.792827 2.400578 6.054750 3.302509 4.046592 33 H 3.272733 3.866327 7.412065 2.532301 2.078990 34 H 3.202505 2.278893 6.433491 3.348323 2.061013 35 H 4.394522 4.990926 6.926844 2.494249 5.183398 36 H 4.823688 3.993383 5.444786 3.097661 5.134568 37 H 3.897743 4.704105 7.068894 3.827246 5.915907 38 H 5.159534 4.537543 6.334254 0.973320 2.545758 39 H 6.413492 4.488413 4.495865 2.344382 3.920360 40 H 6.938321 2.580921 2.606896 5.831411 4.982445 41 H 8.317807 5.190555 2.588559 4.773378 5.436458 42 H 5.663626 2.948864 5.835297 4.871979 2.129250 43 H 2.453452 6.800070 11.076523 6.085744 6.612039 44 H 7.964302 5.984444 6.601534 4.685585 3.126338 45 H 4.431238 8.694156 12.634211 6.992500 8.053250 46 H 4.896681 7.408943 10.089016 3.905207 6.074178 47 H 6.782671 10.855004 14.494895 8.465762 9.770575 48 H 7.114450 9.877143 12.357473 6.183164 8.238103 6 7 8 9 10 6 N 0.000000 7 N 5.213020 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611936 10.915030 12.999559 0.000000 10 C 3.206878 2.970232 4.412210 10.356031 0.000000 11 C 2.485937 4.469582 5.834612 10.039353 1.555972 12 C 3.570964 2.425989 3.601391 10.420241 1.547642 13 C 4.644541 3.296824 4.152695 11.784450 1.531779 14 C 2.988902 5.398864 6.897971 10.052171 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533184 16 C 5.509674 4.078853 4.236188 12.895686 2.562384 17 C 5.449968 3.631916 4.538961 12.153011 2.550188 18 C 1.380146 6.083397 7.830943 6.863177 4.398810 19 C 6.836025 4.971719 4.698929 14.188375 3.855027 20 C 6.787095 4.600596 4.975258 13.505618 3.841294 21 C 6.083255 2.198704 1.321112 12.468729 3.526665 22 C 2.314811 6.483283 7.928782 7.765423 4.756484 23 C 7.360227 5.165082 5.029899 14.439218 4.321658 24 C 2.458583 6.850402 8.760821 5.388365 5.516177 25 C 6.519623 1.322211 1.355001 12.063566 4.072530 26 C 3.738119 8.050662 9.872841 4.831491 6.807098 27 C 2.836739 6.661383 8.755098 4.834419 5.569651 28 C 4.875242 8.935561 10.846615 3.508631 7.909192 29 C 4.221011 7.702892 9.836889 3.510697 6.868959 30 C 5.067929 8.779900 10.830025 2.596129 7.935762 31 C 6.472270 9.935655 12.011074 1.157693 9.264837 32 H 3.327988 4.937063 5.916052 10.937985 2.141586 33 H 3.008465 2.718533 4.206164 9.440974 2.157511 34 H 3.970264 3.301659 3.915421 11.023417 2.200258 35 H 2.739544 5.327522 7.091276 9.251140 2.806107 36 H 4.027292 5.484962 6.791279 11.008441 2.765078 37 H 3.217711 6.406600 7.851172 10.085499 3.493784 38 H 3.787315 2.055985 4.156651 9.706711 1.936222 39 H 5.211058 3.592989 4.925129 11.439177 2.720076 40 H 7.578508 5.772206 5.175241 15.037594 4.716122 41 H 7.525458 5.219544 5.625368 13.909777 4.717131 42 H 6.380236 3.225978 2.153127 13.024806 3.915779 43 H 3.357114 7.312644 8.653664 7.729459 5.767029 44 H 7.255865 2.101734 2.149595 12.312931 4.911031 45 H 4.091225 8.449814 10.113388 5.636344 7.096440 46 H 2.460369 5.891657 8.049092 5.655992 4.780292 47 H 5.841302 9.895495 11.743930 3.485312 8.892978 48 H 4.856585 7.845488 10.043518 3.488452 7.200733 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880908 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861017 4.489589 17 C 3.542055 3.664406 1.395382 3.579564 4.885485 18 C 3.669599 4.402611 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874266 5.824133 20 C 4.716666 4.819877 2.436325 4.643605 6.140347 21 C 4.798553 2.529156 3.432008 6.006001 5.385177 22 C 3.914222 4.490113 6.155122 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174565 6.508718 24 C 4.936171 5.543179 7.011896 5.306606 3.583483 25 C 5.598203 3.471859 4.012538 6.514082 6.175618 26 C 6.157453 6.692735 8.310461 6.564320 4.720317 27 C 5.215003 5.784300 7.011196 5.353061 4.121109 28 C 7.350313 7.827058 9.413144 7.635955 5.970094 29 C 6.577818 7.063558 8.284022 6.618863 5.506844 30 C 7.530646 7.988479 9.401569 7.659512 6.298418 31 C 8.914325 9.324803 10.709417 8.971044 7.718790 32 H 1.095429 2.815031 2.635602 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178865 2.634324 34 H 2.720604 1.090055 2.898665 4.204883 3.016949 35 H 2.157481 4.159944 3.523223 1.090374 2.728725 36 H 2.170180 4.240169 2.699061 1.092432 3.442348 37 H 2.162926 4.697371 4.014275 1.092066 2.724396 38 H 3.225215 2.442728 2.695302 3.756874 3.746367 39 H 3.722609 3.918790 2.131554 3.558778 4.902928 40 H 5.163318 5.044050 3.425830 5.671132 6.474743 41 H 5.596466 5.740631 3.423493 5.335343 6.995430 42 H 4.941302 2.862469 3.749855 6.234152 5.516850 43 H 4.949646 5.348139 7.151087 5.826767 3.494799 44 H 6.458197 4.454804 4.800432 7.240780 7.035366 45 H 6.334820 6.870464 8.579535 6.860222 4.840757 46 H 4.564563 5.169134 6.155726 4.606673 3.715722 47 H 8.289905 8.739020 10.402949 8.606368 6.867288 48 H 7.048070 7.497418 8.533742 6.958112 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395259 4.195140 6.845470 4.125608 4.815657 22 C 6.639807 7.243176 1.368150 7.994419 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743326 1.475005 9.248443 9.114737 25 C 4.528068 4.168433 7.366842 5.127888 4.802069 26 C 9.115714 9.104487 2.508685 10.478133 10.471452 27 C 8.083074 7.509227 2.482378 9.381940 8.883227 28 C 10.309377 10.096723 3.779164 11.663760 11.475754 29 C 9.405343 8.679562 3.761819 10.686179 10.041445 30 C 10.439408 9.907370 4.267072 11.758588 11.281679 31 C 11.792804 11.132543 5.705490 13.096803 12.495910 32 H 2.764083 3.831334 4.316127 3.979550 4.794491 33 H 4.122070 4.472018 3.632999 5.449173 5.724042 34 H 2.942731 4.213631 4.649253 4.232337 5.214211 35 H 4.573044 3.784627 4.058825 5.593240 4.949809 36 H 3.411244 2.946139 5.332219 4.186754 3.798866 37 H 4.591623 4.581282 4.295047 5.548312 5.534789 38 H 3.968100 2.869799 4.905276 5.021221 4.183402 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325600 4.698803 7.067314 3.990323 5.210508 43 H 7.553862 8.277742 2.212282 8.899483 9.537672 44 H 5.402875 4.689230 8.110831 5.874904 5.206809 45 H 9.241439 9.497653 2.735818 10.606284 10.838650 46 H 7.310390 6.540977 2.668080 8.565024 7.904681 47 H 11.247517 11.131486 4.656820 12.610482 12.508959 48 H 9.743477 8.762302 4.632232 10.969230 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816169 0.000000 23 C 4.762104 8.816984 0.000000 24 C 7.901837 2.538138 9.764025 0.000000 25 C 2.088854 7.688338 5.225825 8.135774 0.000000 26 C 8.987671 3.027552 11.067963 1.400711 9.302622 27 C 8.057185 3.765477 9.706732 1.400391 7.941275 28 C 10.057423 4.409038 12.169335 2.421374 10.168831 29 C 9.232950 4.947556 10.940976 2.420740 8.935950 30 C 10.168114 5.206440 12.112119 2.792237 10.002121 31 C 11.427080 6.620810 13.389054 4.230673 11.116492 32 H 4.774401 4.233342 4.826704 5.696608 5.926569 33 H 3.249126 3.803893 6.104296 4.655679 3.886931 34 H 2.645452 4.416696 5.193218 5.935330 4.133627 35 H 6.318065 4.859671 5.718613 4.846716 6.505310 36 H 5.991696 5.799784 4.319038 6.367234 6.458165 37 H 6.878985 4.684604 5.937454 5.333850 7.534816 38 H 3.772111 5.614036 5.071899 5.602338 3.255204 39 H 4.692588 7.214054 3.374032 7.352013 4.258936 40 H 4.573310 8.508898 2.162246 9.975549 5.821592 41 H 5.656082 9.385068 2.140268 9.782908 5.322694 42 H 1.081180 6.835805 4.883549 8.238874 3.149780 43 H 7.533688 1.079755 9.785982 2.942347 8.472285 44 H 3.132769 8.540840 5.760216 8.750979 1.080327 45 H 9.139691 2.733139 11.313745 2.160953 9.677094 46 H 7.408253 4.024968 8.793179 2.145000 7.176477 47 H 10.934928 5.075457 13.165323 3.406412 11.108165 48 H 9.558103 5.889542 11.092593 3.405886 9.034290 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808073 6.145219 8.076330 7.524019 8.389056 33 H 5.762474 4.920389 6.855385 6.162380 7.026949 34 H 6.969731 6.394986 8.198076 7.714301 8.525825 35 H 6.166422 4.641401 7.104267 5.823576 6.957319 36 H 7.644622 6.332848 8.698394 7.566178 8.664114 37 H 6.465098 5.533136 7.557131 6.773196 7.691364 38 H 6.942768 5.234882 7.799467 6.320810 7.528885 39 H 8.742889 6.938962 9.627180 8.017317 9.304926 40 H 11.146988 10.216021 12.381076 11.547087 12.564304 41 H 11.163830 9.421958 12.094908 10.501552 11.793969 42 H 9.254962 8.556919 10.405175 9.788077 10.647072 43 H 2.921798 4.302914 4.252734 5.302084 5.281046 44 H 9.923986 8.412292 10.688787 9.297013 10.401687 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350923 3.339257 0.000000 34 H 9.903352 2.571713 1.783319 0.000000 35 H 8.205785 3.061775 4.243977 4.689972 0.000000 36 H 9.947371 2.508141 4.738790 4.530846 1.778305 37 H 9.003888 2.491090 4.902686 4.834320 1.775048 38 H 8.707033 4.038077 2.552163 3.501181 3.437442 39 H 10.461393 4.281567 4.512044 4.671561 3.441019 40 H 13.929010 4.518519 6.127573 4.698460 6.482437 41 H 12.944393 5.766870 6.579904 6.222663 5.499218 42 H 11.953214 4.682256 3.641796 2.538198 6.704509 43 H 6.623928 5.170864 4.620513 5.178656 5.922193 44 H 11.427122 6.866350 4.775777 5.185239 7.120089 45 H 4.588472 6.831233 5.977725 6.980202 6.623162 46 H 4.604583 5.578323 4.409351 5.890564 3.798587 47 H 2.671783 8.954801 7.755327 9.041927 8.119775 48 H 2.672732 8.058505 6.643871 8.252346 6.052186 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793307 0.000000 39 H 3.060511 4.610966 2.410152 0.000000 40 H 5.014068 6.223901 5.995099 4.955109 0.000000 41 H 4.447169 6.218914 4.745807 2.505543 4.295545 42 H 6.216400 6.996435 4.582059 5.353153 4.200740 43 H 6.845475 5.663103 6.591564 8.268998 9.347208 44 H 7.142476 8.295389 3.773777 4.623088 6.596855 45 H 7.947868 6.665306 7.468888 9.248055 11.187221 46 H 5.510934 4.938995 4.308274 5.914413 9.450788 47 H 9.680893 8.464121 8.836017 10.687836 13.290753 48 H 7.818617 7.195862 6.408953 7.994762 11.886844 41 42 43 44 45 41 H 0.000000 42 H 6.136543 0.000000 43 H 10.426696 7.484596 0.000000 44 H 5.529351 4.165666 9.327977 0.000000 45 H 11.602003 9.284565 2.275494 10.377765 0.000000 46 H 8.398308 7.975416 4.768194 7.616663 4.293026 47 H 13.148807 11.235976 4.712165 11.638207 2.464151 48 H 10.446147 10.204544 6.321606 9.280052 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235117318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1672. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3439 3144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1672. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000129 -0.000002991 -0.000001743 2 9 0.000000052 -0.000002349 -0.000000989 3 9 0.000000080 0.000001182 -0.000001070 4 8 0.000000011 0.000001372 0.000000445 5 7 -0.000000156 -0.000001070 0.000002360 6 7 0.000000093 -0.000000189 -0.000001148 7 7 -0.000000214 0.000000290 0.000003417 8 7 -0.000000330 -0.000001168 0.000004175 9 7 -0.000000008 0.000002650 0.000001114 10 6 -0.000000018 0.000000080 -0.000000127 11 6 0.000000124 -0.000000434 -0.000001709 12 6 -0.000000028 -0.000001286 0.000001122 13 6 0.000000023 0.000000302 -0.000000317 14 6 0.000000176 0.000000986 -0.000002798 15 6 -0.000000033 -0.000001065 -0.000001417 16 6 0.000000052 -0.000000855 -0.000000792 17 6 0.000000030 0.000001826 -0.000000192 18 6 0.000000143 -0.000001052 -0.000000826 19 6 0.000000098 -0.000000610 -0.000001007 20 6 0.000000047 0.000002147 -0.000000448 21 6 -0.000000214 -0.000001951 0.000002978 22 6 0.000000038 -0.000002659 -0.000001306 23 6 0.000000024 0.000000907 -0.000000837 24 6 0.000000028 -0.000000307 -0.000000525 25 6 -0.000000193 0.000000032 0.000004289 26 6 0.000000051 -0.000001106 -0.000000644 27 6 0.000000063 0.000001316 -0.000000011 28 6 0.000000054 -0.000000293 -0.000000384 29 6 0.000000116 0.000002047 0.000000514 30 6 0.000000082 0.000001242 0.000000289 31 6 -0.000000356 0.000001926 0.000000926 32 1 0.000000122 -0.000001340 -0.000002198 33 1 -0.000000100 -0.000001363 0.000001461 34 1 -0.000000060 -0.000002468 0.000000582 35 1 0.000000158 0.000001932 -0.000002310 36 1 0.000000191 0.000001448 -0.000003000 37 1 0.000000246 0.000000651 -0.000003933 38 1 -0.000000114 0.000001478 0.000001551 39 1 0.000000008 0.000002797 0.000000113 40 1 0.000000072 -0.000001569 -0.000001349 41 1 0.000000034 0.000003316 -0.000000303 42 1 -0.000000197 -0.000003041 0.000002439 43 1 0.000000055 -0.000003593 -0.000001230 44 1 -0.000000327 0.000000997 0.000005225 45 1 0.000000050 -0.000002323 -0.000001061 46 1 -0.000000017 0.000001891 0.000000080 47 1 -0.000000026 -0.000000975 -0.000000301 48 1 -0.000000058 0.000003244 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005225 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000063 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= -5.78D-11 DEPred=-2.94D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00244 0.00347 0.00384 0.00598 0.00687 Eigenvalues --- 0.00888 0.01083 0.01241 0.01502 0.01524 Eigenvalues --- 0.01747 0.01846 0.01918 0.02095 0.02113 Eigenvalues --- 0.02150 0.02158 0.02182 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02287 0.02355 0.02501 Eigenvalues --- 0.02509 0.02697 0.02854 0.03322 0.03999 Eigenvalues --- 0.04874 0.04978 0.05238 0.05533 0.05616 Eigenvalues --- 0.05746 0.05916 0.05969 0.06615 0.06804 Eigenvalues --- 0.07992 0.08261 0.08336 0.09290 0.12726 Eigenvalues --- 0.14616 0.15687 0.15861 0.15992 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16014 0.16020 Eigenvalues --- 0.16041 0.16069 0.16133 0.16460 0.17637 Eigenvalues --- 0.18299 0.20104 0.21172 0.22077 0.22303 Eigenvalues --- 0.22677 0.23029 0.23497 0.24068 0.24115 Eigenvalues --- 0.24430 0.24653 0.24872 0.25008 0.25185 Eigenvalues --- 0.25375 0.25901 0.26177 0.27490 0.28050 Eigenvalues --- 0.28585 0.29403 0.29802 0.30975 0.31700 Eigenvalues --- 0.32417 0.33099 0.33860 0.34122 0.34498 Eigenvalues --- 0.34555 0.34577 0.34798 0.35111 0.35216 Eigenvalues --- 0.35398 0.35480 0.35503 0.35606 0.35620 Eigenvalues --- 0.35679 0.35849 0.36038 0.36241 0.36596 Eigenvalues --- 0.37371 0.40225 0.40498 0.42084 0.42532 Eigenvalues --- 0.43158 0.44364 0.45507 0.45859 0.46576 Eigenvalues --- 0.46737 0.46787 0.47503 0.47544 0.47901 Eigenvalues --- 0.48479 0.48650 0.49896 0.51796 0.52893 Eigenvalues --- 0.53472 0.53996 0.56706 0.59118 0.63011 Eigenvalues --- 0.65422 0.78506 1.29606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.78224987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43821199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 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A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 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-0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.584248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570283 2.611285 2 9 0 -3.549740 -0.898605 1.750521 3 9 0 -6.946879 -0.979048 -1.466038 4 8 0 -0.786284 0.289469 -1.237567 5 7 0 -2.181885 2.002431 0.774018 6 7 0 1.563626 -1.046311 0.241188 7 7 0 -1.975580 2.737077 -0.338068 8 7 0 -3.800804 3.472925 0.762379 9 7 0 8.679454 0.813951 -1.719934 10 6 0 -1.504198 -0.187923 -0.127173 11 6 0 -0.870560 -1.549402 0.280169 12 6 0 -1.370795 0.828630 1.032146 13 6 0 -2.977450 -0.400223 -0.488842 14 6 0 -0.778645 -2.495193 -0.919864 15 6 0 0.492556 -1.364299 0.895631 16 6 0 -3.933674 -0.750493 0.461871 17 6 0 -3.426304 -0.253491 -1.801888 18 6 0 2.660456 -0.940686 1.072217 19 6 0 -5.271356 -0.950460 0.169966 20 6 0 -4.760418 -0.446072 -2.148542 21 6 0 -3.280118 2.444265 1.407424 22 6 0 2.404001 -1.185997 2.393538 23 6 0 -5.659033 -0.791083 -1.151999 24 6 0 3.964016 -0.574783 0.486994 25 6 0 -2.969829 3.607831 -0.299369 26 6 0 5.149493 -0.668329 1.227187 27 6 0 4.019590 -0.123359 -0.837477 28 6 0 6.364298 -0.310081 0.664829 29 6 0 5.230580 0.235832 -1.410029 30 6 0 6.406778 0.144771 -0.658318 31 6 0 7.665770 0.515531 -1.247022 32 1 0 -1.528069 -1.981984 1.042087 33 1 0 -0.323300 1.131718 1.105257 34 1 0 -1.695450 0.405611 1.982868 35 1 0 -0.109863 -2.072056 -1.669932 36 1 0 -1.764809 -2.646832 -1.364716 37 1 0 -0.385491 -3.463418 -0.602723 38 1 0 -1.011303 1.229667 -1.350468 39 1 0 -2.700295 0.009832 -2.562139 40 1 0 -5.980348 -1.217482 0.943293 41 1 0 -5.107040 -0.333140 -3.168516 42 1 0 -3.647045 1.993300 2.318985 43 1 0 3.081743 -1.154209 3.233493 44 1 0 -3.091935 4.364672 -1.060544 45 1 0 5.129128 -1.036266 2.247467 46 1 0 3.099774 -0.057465 -1.406810 47 1 0 7.281055 -0.385420 1.238678 48 1 0 5.272525 0.587693 -2.434737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970714 3.352700 6.050805 2.988045 0.000000 6 N 2.561569 5.333518 8.680313 3.081087 4.858764 7 N 5.886849 4.478657 6.308385 2.866062 1.348703 8 N 7.036979 4.488845 5.889287 4.818870 2.187096 9 N 9.348557 12.826928 15.730912 9.492520 11.207183 10 C 3.803961 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347928 2.385806 3.818242 12 C 3.567371 2.871795 6.371918 2.404983 1.449933 13 C 4.983811 2.364454 4.128718 2.416087 2.828513 14 C 3.955597 4.166415 6.375274 2.802737 5.006690 15 C 1.746355 4.157868 7.814800 2.986790 4.301430 16 C 5.213868 1.352761 3.584477 3.725007 3.277925 17 C 6.213852 3.612619 3.610218 2.753720 3.643220 18 C 2.536359 6.247272 9.937057 4.327632 5.674428 19 C 6.522564 2.337692 2.341945 4.861527 4.316165 20 C 7.364255 4.107702 2.351698 4.143023 4.602755 21 C 5.811155 3.371230 5.781089 4.225912 1.342587 22 C 1.716544 5.995256 10.118207 5.053695 5.815433 23 C 7.468894 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626132 11.091681 5.127025 6.670571 25 C 7.006186 4.984608 6.182031 4.081619 2.085743 26 C 4.703887 8.718002 12.396460 6.498141 7.815844 27 C 4.970796 8.037008 11.017747 4.840137 6.750866 28 C 6.078687 9.990658 13.497243 7.423570 8.854201 29 C 6.288971 9.400534 12.238038 6.019574 7.926889 30 C 6.759035 10.296766 13.425183 7.217798 8.903236 31 C 8.193331 11.694987 14.690516 8.455082 10.162273 32 H 2.792828 2.400571 6.054756 3.302509 4.046591 33 H 3.272728 3.866328 7.412064 2.532303 2.078989 34 H 3.202516 2.278894 6.433486 3.348324 2.061013 35 H 4.394523 4.990916 6.926834 2.494251 5.183398 36 H 4.823689 3.993367 5.444779 3.097667 5.134567 37 H 3.897743 4.704093 7.068891 3.827248 5.915907 38 H 5.159526 4.537547 6.334260 0.973320 2.545754 39 H 6.413494 4.488413 4.495865 2.344382 3.920350 40 H 6.938329 2.580921 2.606896 5.831411 4.982451 41 H 8.317812 5.190555 2.588560 4.773378 5.436451 42 H 5.663645 2.948853 5.835251 4.871967 2.129250 43 H 2.453453 6.800081 11.076531 6.085739 6.612048 44 H 7.964300 5.984460 6.601543 4.685579 3.126338 45 H 4.431239 8.694174 12.634214 6.992506 8.053301 46 H 4.896679 7.408933 10.089007 3.905182 6.074134 47 H 6.782671 10.855020 14.494896 8.465768 9.770618 48 H 7.114448 9.877136 12.357463 6.183148 8.238071 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915022 12.999571 0.000000 10 C 3.206878 2.970236 4.412200 10.356032 0.000000 11 C 2.485937 4.469585 5.834606 10.039353 1.555972 12 C 3.570972 2.425988 3.601391 10.420252 1.547642 13 C 4.644540 3.296836 4.152679 11.784448 1.531779 14 C 2.988902 5.398870 6.897958 10.052172 2.545247 15 C 1.294837 4.943177 6.469115 8.866298 2.533184 16 C 5.509675 4.078870 4.236180 12.895687 2.562383 17 C 5.449966 3.631924 4.538931 12.153005 2.550188 18 C 1.380146 6.083394 7.830955 6.863176 4.398811 19 C 6.836025 4.971737 4.698916 14.188374 3.855027 20 C 6.787093 4.600607 4.975225 13.505611 3.841294 21 C 6.083263 2.198705 1.321112 12.468747 3.526655 22 C 2.314811 6.483279 7.928798 7.765420 4.756486 23 C 7.360225 5.165098 5.029874 14.439214 4.321658 24 C 2.458583 6.850397 8.760834 5.388364 5.516179 25 C 6.519621 1.322211 1.355001 12.063564 4.072527 26 C 3.738115 8.050682 9.872885 4.831490 6.807106 27 C 2.836744 6.661349 8.755077 4.834419 5.569645 28 C 4.875240 8.935577 10.846657 3.508630 7.909199 29 C 4.221014 7.702861 9.836871 3.510697 6.868954 30 C 5.067930 8.779894 10.830038 2.596129 7.935764 31 C 6.472271 9.935648 12.011087 1.157693 9.264839 32 H 3.327988 4.937067 5.916046 10.937986 2.141587 33 H 3.008474 2.718527 4.206168 9.440988 2.157512 34 H 3.970277 3.301659 3.915422 11.023434 2.200258 35 H 2.739544 5.327526 7.091263 9.251142 2.806107 36 H 4.027291 5.484971 6.791262 11.008443 2.765079 37 H 3.217709 6.406604 7.851161 10.085498 3.493784 38 H 3.787308 2.055984 4.156639 9.706703 1.936222 39 H 5.211056 3.592990 4.925095 11.439169 2.720076 40 H 7.578508 5.772226 5.175235 15.037595 4.716121 41 H 7.525455 5.219551 5.625329 13.909767 4.717131 42 H 6.380248 3.225978 2.153127 13.024834 3.915765 43 H 3.357114 7.312638 8.653683 7.729454 5.767031 44 H 7.255859 2.101734 2.149595 12.312921 4.911030 45 H 4.091218 8.449851 10.113456 5.636345 7.096452 46 H 2.460379 5.891595 8.049038 5.655991 4.780277 47 H 5.841298 9.895525 11.743990 3.485311 8.892988 48 H 4.856591 7.845438 10.043476 3.488452 7.200723 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063853 1.393164 3.861007 4.489590 17 C 3.542058 3.664404 1.395382 3.579566 4.885486 18 C 3.669598 4.402621 5.874947 4.267587 2.215947 19 C 4.442733 4.372973 2.449243 4.874257 5.824134 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798547 2.529155 3.431989 6.005988 5.385181 22 C 3.914223 4.490122 6.155125 4.777223 2.434982 23 C 5.055257 5.077691 2.789881 5.174560 6.508719 24 C 4.936171 5.543191 7.011896 5.306605 3.583483 25 C 5.598200 3.471858 4.012537 6.514077 6.175615 26 C 6.157449 6.692764 8.310466 6.564303 4.720314 27 C 5.215007 5.784291 7.011190 5.353078 4.121112 28 C 7.350310 7.827085 9.413148 7.635942 5.970092 29 C 6.577822 7.063553 8.284016 6.618878 5.506846 30 C 7.530646 7.988490 9.401568 7.659512 6.298418 31 C 8.914326 9.324814 10.709416 8.971044 7.718790 32 H 1.095429 2.815029 2.635606 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634325 34 H 2.720606 1.090055 2.898663 4.204884 3.016958 35 H 2.157481 4.159947 3.523217 1.090374 2.728726 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724396 38 H 3.225214 2.442726 2.695306 3.756877 3.746360 39 H 3.722614 3.918786 2.131554 3.558786 4.902929 40 H 5.163316 5.044050 3.425830 5.671121 6.474744 41 H 5.596470 5.740627 3.423493 5.335345 6.995431 42 H 4.941293 2.862469 3.749827 6.234134 5.516857 43 H 4.949647 5.348147 7.151091 5.826767 3.494800 44 H 6.458196 4.454803 4.800435 7.240777 7.035362 45 H 6.334811 6.870506 8.579543 6.860192 4.840751 46 H 4.564573 5.169106 6.155713 4.606708 3.715728 47 H 8.289899 8.739055 10.402956 8.606347 6.867285 48 H 7.048077 7.497401 8.533732 6.958138 6.144081 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395245 4.195110 6.845487 4.125590 4.815624 22 C 6.639813 7.243178 1.368150 7.994426 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743323 1.475005 9.248445 9.114734 25 C 4.528076 4.168422 7.366843 5.127896 4.802060 26 C 9.115722 9.104487 2.508684 10.478139 10.471451 27 C 8.083069 7.509219 2.482378 9.381936 8.883219 28 C 10.309383 10.096722 3.779163 11.663765 11.475752 29 C 9.405339 8.679553 3.761819 10.686175 10.041436 30 C 10.439409 9.907365 4.267071 11.758588 11.281673 31 C 11.792805 11.132538 5.705489 13.096802 12.495903 32 H 2.764083 3.831342 4.316127 3.979552 4.794498 33 H 4.122070 4.472016 3.633009 5.449173 5.724041 34 H 2.942730 4.213627 4.649271 4.232333 5.214206 35 H 4.573034 3.784623 4.058824 5.593229 4.949803 36 H 3.411231 2.946144 5.332218 4.186741 3.798868 37 H 4.591615 4.581286 4.295044 5.548304 5.534792 38 H 3.968105 2.869803 4.905267 5.021228 4.183407 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325572 4.698765 7.067339 3.990287 5.210464 43 H 7.553870 8.277744 2.212281 8.899493 9.537675 44 H 5.402887 4.689224 8.110827 5.874918 5.206807 45 H 9.241451 9.497655 2.735816 10.606293 10.838651 46 H 7.310379 6.540964 2.668081 8.565015 7.904670 47 H 11.247527 11.131487 4.656819 12.610489 12.508958 48 H 9.743468 8.762290 4.632232 10.969222 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816189 0.000000 23 C 4.762076 8.816990 0.000000 24 C 7.901856 2.538137 9.764024 0.000000 25 C 2.088854 7.688341 5.225825 8.135775 0.000000 26 C 8.987718 3.027554 11.067964 1.400711 9.302651 27 C 8.057172 3.765473 9.706726 1.400392 7.941242 28 C 10.057467 4.409038 12.169336 2.421373 10.168857 29 C 9.232942 4.947552 10.940969 2.420740 8.935920 30 C 10.168133 5.206438 12.112116 2.792236 10.002119 31 C 11.427099 6.620808 13.389050 4.230672 11.116490 32 H 4.774393 4.233342 4.826709 5.696608 5.926568 33 H 3.249132 3.803898 6.104295 4.655693 3.886930 34 H 2.645453 4.416713 5.193214 5.935348 4.133627 35 H 6.318054 4.859671 5.718604 4.846716 6.505303 36 H 5.991677 5.799783 4.319031 6.367233 6.458161 37 H 6.878974 4.684602 5.937451 5.333846 7.534812 38 H 3.772101 5.614028 5.071905 5.602330 3.255196 39 H 4.692558 7.214054 3.374032 7.352008 4.258917 40 H 4.573297 8.508907 2.162246 9.975552 5.821604 41 H 5.656046 9.385070 2.140269 9.782903 5.322680 42 H 1.081180 6.835835 4.883505 8.238901 3.149780 43 H 7.533713 1.079755 9.785989 2.942345 8.472288 44 H 3.132769 8.540839 5.760223 8.750974 1.080327 45 H 9.139760 2.733144 11.313749 2.160953 9.677145 46 H 7.408211 4.024963 8.793169 2.145000 7.176413 47 H 10.934989 5.075459 13.165325 3.406411 11.108208 48 H 9.558074 5.889537 11.092584 3.405886 9.034237 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808068 6.145223 8.076326 7.524023 8.389056 33 H 5.762509 4.920379 6.855417 6.162375 7.026963 34 H 6.969766 6.394985 8.198108 7.714303 8.525843 35 H 6.166407 4.641421 7.104255 5.823593 6.957320 36 H 7.644607 6.332864 8.698382 7.566193 8.664115 37 H 6.465071 5.533159 7.557108 6.773216 7.691362 38 H 6.942773 5.234856 7.799470 6.320787 7.528877 39 H 8.742887 6.938952 9.627176 8.017307 9.304919 40 H 11.146996 10.216017 12.381082 11.547084 12.564305 41 H 11.163827 9.421949 12.094903 10.501542 11.793960 42 H 9.255019 8.556916 10.405229 9.788078 10.647101 43 H 2.921803 4.302907 4.252735 5.302076 5.281041 44 H 9.924009 8.412252 10.688807 9.296974 10.401678 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350937 3.339252 0.000000 34 H 9.903369 2.571710 1.783319 0.000000 35 H 8.205787 3.061775 4.243984 4.689976 0.000000 36 H 9.947373 2.508141 4.738793 4.530843 1.778305 37 H 9.003887 2.491091 4.902688 4.834321 1.775048 38 H 8.707025 4.038077 2.552161 3.501179 3.437445 39 H 10.461385 4.281576 4.512042 4.671558 3.441021 40 H 13.929011 4.518518 6.127574 4.698457 6.482425 41 H 12.944383 5.766879 6.579902 6.222657 5.499214 42 H 11.953243 4.682244 3.641805 2.538199 6.704494 43 H 6.623923 5.170865 4.620517 5.178675 5.922194 44 H 11.427112 6.866351 4.775775 5.185239 7.120083 45 H 4.588473 6.831223 5.977774 6.980250 6.623135 46 H 4.604583 5.578333 4.409317 5.890545 3.798629 47 H 2.671783 8.954794 7.755368 9.041968 8.119756 48 H 2.672732 8.058513 6.643853 8.252337 6.052214 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060526 4.610976 2.410153 0.000000 40 H 5.014052 6.223891 5.995105 4.955109 0.000000 41 H 4.447175 6.218919 4.745812 2.505543 4.295545 42 H 6.216373 6.996420 4.582048 5.353117 4.200708 43 H 6.845475 5.663102 6.591554 8.268997 9.347219 44 H 7.142477 8.295387 3.773771 4.623073 6.596873 45 H 7.947840 6.665259 7.468901 9.248054 11.187232 46 H 5.510967 4.939043 4.308229 5.914399 9.450779 47 H 9.680874 8.464087 8.836027 10.687834 13.290763 48 H 7.818643 7.195897 6.408920 7.994749 11.886837 41 42 43 44 45 41 H 0.000000 42 H 6.136496 0.000000 43 H 10.426699 7.484633 0.000000 44 H 5.529343 4.165666 9.327975 0.000000 45 H 11.602000 9.284644 2.275510 10.377811 0.000000 46 H 8.398297 7.975385 4.768184 7.616592 4.293026 47 H 13.148802 11.236047 4.712170 11.638245 2.464152 48 H 10.446135 10.204526 6.321596 9.279988 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2236822874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000097 -0.000003188 -0.000001656 2 9 -0.000000010 -0.000002372 -0.000000980 3 9 0.000000122 0.000001191 -0.000001059 4 8 0.000000015 0.000001365 0.000000514 5 7 -0.000000245 -0.000001272 0.000002343 6 7 0.000000135 -0.000000121 -0.000001191 7 7 -0.000000346 0.000000058 0.000003186 8 7 -0.000000344 -0.000001299 0.000003996 9 7 0.000000045 0.000002665 0.000001068 10 6 0.000000041 -0.000000039 -0.000000145 11 6 0.000000020 -0.000000401 -0.000001714 12 6 0.000000055 -0.000001331 0.000001180 13 6 0.000000070 0.000000429 -0.000000407 14 6 0.000000225 0.000001003 -0.000002802 15 6 0.000000174 -0.000000992 -0.000001456 16 6 -0.000000018 -0.000000850 -0.000000717 17 6 -0.000000006 0.000001824 -0.000000185 18 6 -0.000000030 -0.000001205 -0.000001131 19 6 0.000000125 -0.000000615 -0.000000970 20 6 0.000000057 0.000002161 -0.000000367 21 6 0.000000020 -0.000001717 0.000003194 22 6 0.000000044 -0.000002571 -0.000001172 23 6 0.000000011 0.000000901 -0.000000938 24 6 -0.000000051 -0.000000226 -0.000000576 25 6 -0.000000295 0.000000440 0.000004522 26 6 0.000000029 -0.000001098 -0.000000534 27 6 -0.000000076 0.000001178 0.000000037 28 6 0.000000108 -0.000000273 -0.000000179 29 6 0.000000007 0.000002007 0.000000430 30 6 0.000000058 0.000001228 0.000000302 31 6 -0.000000148 0.000001976 0.000000875 32 1 0.000000131 -0.000001314 -0.000002249 33 1 -0.000000139 -0.000001317 0.000001466 34 1 -0.000000050 -0.000002534 0.000000558 35 1 0.000000155 0.000001939 -0.000002291 36 1 0.000000215 0.000001470 -0.000002958 37 1 0.000000256 0.000000658 -0.000003927 38 1 -0.000000143 0.000001502 0.000001530 39 1 0.000000025 0.000002756 0.000000114 40 1 0.000000060 -0.000001569 -0.000001360 41 1 0.000000026 0.000003311 -0.000000288 42 1 -0.000000169 -0.000003031 0.000002381 43 1 0.000000033 -0.000003572 -0.000001187 44 1 -0.000000300 0.000000965 0.000005193 45 1 0.000000043 -0.000002212 -0.000001107 46 1 -0.000000004 0.000001810 0.000000103 47 1 0.000000009 -0.000000896 -0.000000300 48 1 -0.000000033 0.000003179 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005193 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000066 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 49 DE= 2.91D-11 DEPred=-2.58D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00178 0.00284 0.00401 0.00610 0.00709 Eigenvalues --- 0.00912 0.01087 0.01261 0.01501 0.01526 Eigenvalues --- 0.01757 0.01851 0.01921 0.02095 0.02114 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02206 0.02215 0.02221 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02291 0.02358 0.02509 Eigenvalues --- 0.02511 0.02701 0.02866 0.03344 0.04000 Eigenvalues --- 0.04873 0.05038 0.05278 0.05540 0.05620 Eigenvalues --- 0.05748 0.05914 0.06007 0.06688 0.06862 Eigenvalues --- 0.07989 0.08280 0.08361 0.09300 0.12741 Eigenvalues --- 0.14631 0.15728 0.15898 0.15997 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16015 0.16023 Eigenvalues --- 0.16056 0.16080 0.16135 0.16463 0.17630 Eigenvalues --- 0.18309 0.20145 0.21192 0.22080 0.22309 Eigenvalues --- 0.22676 0.23099 0.23509 0.24071 0.24121 Eigenvalues --- 0.24414 0.24655 0.24881 0.25008 0.25239 Eigenvalues --- 0.25422 0.25907 0.26206 0.27507 0.28195 Eigenvalues --- 0.28655 0.29415 0.29919 0.31080 0.31689 Eigenvalues --- 0.32183 0.33180 0.33906 0.34127 0.34503 Eigenvalues --- 0.34554 0.34578 0.34795 0.35117 0.35224 Eigenvalues --- 0.35451 0.35480 0.35504 0.35606 0.35627 Eigenvalues --- 0.35678 0.35865 0.36044 0.36236 0.36604 Eigenvalues --- 0.37402 0.40274 0.40517 0.42100 0.42552 Eigenvalues --- 0.43158 0.44398 0.45511 0.45924 0.46612 Eigenvalues --- 0.46750 0.46811 0.47511 0.47552 0.47900 Eigenvalues --- 0.48487 0.49345 0.49887 0.51889 0.52894 Eigenvalues --- 0.53511 0.54027 0.56692 0.59131 0.62794 Eigenvalues --- 0.65553 0.78538 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.33776018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45477 0.54523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 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 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.781890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570294 2.611280 2 9 0 -3.549739 -0.898602 1.750519 3 9 0 -6.946881 -0.979044 -1.466036 4 8 0 -0.786284 0.289469 -1.237571 5 7 0 -2.181882 2.002429 0.774020 6 7 0 1.563625 -1.046313 0.241185 7 7 0 -1.975587 2.737072 -0.338069 8 7 0 -3.800793 3.472932 0.762400 9 7 0 8.679453 0.813954 -1.719930 10 6 0 -1.504198 -0.187924 -0.127177 11 6 0 -0.870561 -1.549404 0.280162 12 6 0 -1.370791 0.828627 1.032143 13 6 0 -2.977451 -0.400222 -0.488844 14 6 0 -0.778645 -2.495192 -0.919873 15 6 0 0.492555 -1.364304 0.895626 16 6 0 -3.933674 -0.750490 0.461870 17 6 0 -3.426306 -0.253491 -1.801890 18 6 0 2.660454 -0.940689 1.072216 19 6 0 -5.271356 -0.950455 0.169966 20 6 0 -4.760420 -0.446072 -2.148542 21 6 0 -3.280105 2.444270 1.407440 22 6 0 2.403997 -1.186004 2.393535 23 6 0 -5.659035 -0.791080 -1.151999 24 6 0 3.964014 -0.574783 0.486995 25 6 0 -2.969831 3.607833 -0.299359 26 6 0 5.149488 -0.668304 1.227197 27 6 0 4.019593 -0.123383 -0.837484 28 6 0 6.364293 -0.310055 0.664840 29 6 0 5.230583 0.235808 -1.410036 30 6 0 6.406777 0.144773 -0.658315 31 6 0 7.665770 0.515534 -1.247019 32 1 0 -1.528071 -1.981988 1.042078 33 1 0 -0.323296 1.131715 1.105251 34 1 0 -1.695443 0.405606 1.982866 35 1 0 -0.109862 -2.072055 -1.669939 36 1 0 -1.764809 -2.646829 -1.364727 37 1 0 -0.385493 -3.463419 -0.602734 38 1 0 -1.011307 1.229666 -1.350473 39 1 0 -2.700296 0.009829 -2.562143 40 1 0 -5.980348 -1.217475 0.943294 41 1 0 -5.107042 -0.333141 -3.168517 42 1 0 -3.647023 1.993307 2.319006 43 1 0 3.081738 -1.154219 3.233492 44 1 0 -3.091942 4.364673 -1.060533 45 1 0 5.129121 -1.036220 2.247484 46 1 0 3.099779 -0.057509 -1.406824 47 1 0 7.281047 -0.385373 1.238696 48 1 0 5.272531 0.587651 -2.434750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540702 4.239915 6.293987 0.000000 5 N 4.970713 3.352695 6.050805 2.988046 0.000000 6 N 2.561570 5.333517 8.680314 3.081089 4.858761 7 N 5.886852 4.478647 6.308375 2.866061 1.348703 8 N 7.036975 4.488843 5.889303 4.818878 2.187096 9 N 9.348558 12.826925 15.730913 9.492520 11.207179 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347927 2.385806 3.818242 12 C 3.567371 2.871793 6.371919 2.404982 1.449933 13 C 4.983810 2.364454 4.128718 2.416087 2.828513 14 C 3.955596 4.166421 6.375276 2.802736 5.006690 15 C 1.746355 4.157868 7.814799 2.986792 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277922 17 C 6.213851 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247269 9.937056 4.327634 5.674424 19 C 6.522561 2.337692 2.341945 4.861527 4.316162 20 C 7.364253 4.107702 2.351698 4.143024 4.602758 21 C 5.811150 3.371231 5.781107 4.225919 1.342587 22 C 1.716544 5.995252 10.118204 5.053697 5.815430 23 C 7.468892 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626129 11.091681 5.127026 6.670566 25 C 7.006187 4.984600 6.182031 4.081624 2.085743 26 C 4.703887 8.717996 12.396459 6.498138 7.815828 27 C 4.970797 8.037009 11.017748 4.840142 6.750875 28 C 6.078688 9.990652 13.497242 7.423568 8.854186 29 C 6.288972 9.400535 12.238040 6.019578 7.926896 30 C 6.759035 10.296763 13.425184 7.217798 8.903232 31 C 8.193332 11.694984 14.690517 8.455082 10.162268 32 H 2.792828 2.400574 6.054753 3.302509 4.046591 33 H 3.272731 3.866328 7.412064 2.532302 2.078990 34 H 3.202511 2.278894 6.433489 3.348323 2.061013 35 H 4.394522 4.990920 6.926838 2.494251 5.183398 36 H 4.823688 3.993374 5.444781 3.097665 5.134568 37 H 3.897742 4.704099 7.068891 3.827248 5.915907 38 H 5.159531 4.537545 6.334255 0.973320 2.545757 39 H 6.413493 4.488413 4.495865 2.344383 3.920355 40 H 6.938326 2.580921 2.606896 5.831411 4.982447 41 H 8.317810 5.190555 2.588559 4.773379 5.436455 42 H 5.663635 2.948860 5.835279 4.871974 2.129250 43 H 2.453453 6.800077 11.076527 6.085741 6.612044 44 H 7.964302 5.984451 6.601538 4.685583 3.126338 45 H 4.431239 8.694166 12.634212 6.992502 8.053275 46 H 4.896679 7.408937 10.089010 3.905193 6.074156 47 H 6.782671 10.855013 14.494895 8.465764 9.770596 48 H 7.114449 9.877139 12.357466 6.183154 8.238087 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611936 10.915027 12.999564 0.000000 10 C 3.206877 2.970233 4.412206 10.356031 0.000000 11 C 2.485937 4.469583 5.834610 10.039352 1.555972 12 C 3.570968 2.425989 3.601391 10.420246 1.547642 13 C 4.644540 3.296828 4.152688 11.784447 1.531779 14 C 2.988902 5.398867 6.897966 10.052171 2.545247 15 C 1.294837 4.943179 6.469115 8.866298 2.533184 16 C 5.509674 4.078860 4.236185 12.895685 2.562384 17 C 5.449966 3.631918 4.538949 12.153006 2.550188 18 C 1.380146 6.083397 7.830949 6.863177 4.398810 19 C 6.836025 4.971726 4.698924 14.188373 3.855027 20 C 6.787093 4.600600 4.975245 13.505612 3.841294 21 C 6.083259 2.198704 1.321112 12.468737 3.526662 22 C 2.314811 6.483282 7.928790 7.765422 4.756485 23 C 7.360226 5.165088 5.029889 14.439214 4.321658 24 C 2.458583 6.850400 8.760827 5.388364 5.516178 25 C 6.519622 1.322211 1.355001 12.063565 4.072529 26 C 3.738117 8.050673 9.872862 4.831490 6.807102 27 C 2.836742 6.661367 8.755087 4.834419 5.569647 28 C 4.875241 8.935570 10.846635 3.508630 7.909195 29 C 4.221012 7.702877 9.836880 3.510697 6.868956 30 C 5.067929 8.779898 10.830031 2.596129 7.935762 31 C 6.472270 9.935652 12.011080 1.157693 9.264837 32 H 3.327988 4.937064 5.916049 10.937985 2.141586 33 H 3.008469 2.718531 4.206166 9.440981 2.157512 34 H 3.970270 3.301659 3.915422 11.023425 2.200258 35 H 2.739544 5.327524 7.091271 9.251140 2.806107 36 H 4.027292 5.484966 6.791272 11.008442 2.765079 37 H 3.217711 6.406601 7.851168 10.085499 3.493784 38 H 3.787312 2.055985 4.156646 9.706706 1.936222 39 H 5.211056 3.592988 4.925115 11.439171 2.720076 40 H 7.578508 5.772214 5.175239 15.037594 4.716122 41 H 7.525456 5.219546 5.625352 13.909769 4.717131 42 H 6.380242 3.225978 2.153127 13.024818 3.915773 43 H 3.357114 7.312642 8.653674 7.729457 5.767030 44 H 7.255863 2.101734 2.149595 12.312926 4.911031 45 H 4.091222 8.449834 10.113421 5.636344 7.096446 46 H 2.460373 5.891627 8.049065 5.655991 4.780284 47 H 5.841300 9.895511 11.743959 3.485311 8.892982 48 H 4.856588 7.845464 10.043497 3.488452 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861011 4.489590 17 C 3.542056 3.664405 1.395382 3.579565 4.885486 18 C 3.669599 4.402616 5.874946 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874261 5.824133 20 C 4.716667 4.819876 2.436325 4.643604 6.140347 21 C 4.798551 2.529156 3.432001 6.005995 5.385179 22 C 3.914222 4.490118 6.155124 4.777223 2.434981 23 C 5.055257 5.077692 2.789881 5.174561 6.508718 24 C 4.936171 5.543185 7.011895 5.306606 3.583483 25 C 5.598202 3.471859 4.012538 6.514081 6.175617 26 C 6.157451 6.692749 8.310463 6.564312 4.720315 27 C 5.215005 5.784295 7.011192 5.353069 4.121110 28 C 7.350312 7.827071 9.413145 7.635948 5.970093 29 C 6.577820 7.063555 8.284018 6.618870 5.506845 30 C 7.530646 7.988484 9.401568 7.659511 6.298418 31 C 8.914325 9.324808 10.709415 8.971044 7.718790 32 H 1.095429 2.815029 2.635604 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634325 34 H 2.720605 1.090055 2.898664 4.204883 3.016953 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756876 3.746364 39 H 3.722611 3.918788 2.131554 3.558781 4.902928 40 H 5.163317 5.044050 3.425830 5.671126 6.474744 41 H 5.596468 5.740629 3.423493 5.335343 6.995430 42 H 4.941298 2.862469 3.749844 6.234145 5.516853 43 H 4.949646 5.348143 7.151089 5.826766 3.494799 44 H 6.458197 4.454804 4.800433 7.240779 7.035365 45 H 6.334816 6.870485 8.579539 6.860207 4.840754 46 H 4.564567 5.169120 6.155718 4.606690 3.715724 47 H 8.289902 8.739037 10.402952 8.606358 6.867287 48 H 7.048073 7.497409 8.533736 6.958125 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766193 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395254 4.195128 6.845478 4.125602 4.815644 22 C 6.639810 7.243177 1.368150 7.994423 8.515095 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899683 7.743323 1.475005 9.248444 9.114734 25 C 4.528072 4.168428 7.366843 5.127892 4.802065 26 C 9.115718 9.104486 2.508685 10.478136 10.471451 27 C 8.083071 7.509222 2.482378 9.381937 8.883222 28 C 10.309380 10.096722 3.779164 11.663763 11.475751 29 C 9.405340 8.679555 3.761819 10.686176 10.041439 30 C 10.439408 9.907366 4.267071 11.758587 11.281674 31 C 11.792803 11.132538 5.705490 13.096801 12.495904 32 H 2.764083 3.831338 4.316127 3.979551 4.794494 33 H 4.122070 4.472017 3.633004 5.449173 5.724042 34 H 2.942731 4.213630 4.649262 4.232335 5.214209 35 H 4.573039 3.784625 4.058824 5.593234 4.949805 36 H 3.411236 2.946141 5.332219 4.186746 3.798866 37 H 4.591618 4.581283 4.295046 5.548307 5.534790 38 H 3.968101 2.869799 4.905272 5.021223 4.183403 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325590 4.698788 7.067326 3.990309 5.210491 43 H 7.553867 8.277743 2.212282 8.899489 9.537673 44 H 5.402880 4.689227 8.110829 5.874910 5.206808 45 H 9.241445 9.497653 2.735817 10.606289 10.838650 46 H 7.310383 6.540969 2.668080 8.565018 7.904673 47 H 11.247522 11.131485 4.656820 12.610485 12.508957 48 H 9.743471 8.762294 4.632232 10.969224 10.090124 21 22 23 24 25 21 C 0.000000 22 C 6.816179 0.000000 23 C 4.762093 8.816987 0.000000 24 C 7.901846 2.538137 9.764024 0.000000 25 C 2.088854 7.688340 5.225825 8.135775 0.000000 26 C 8.987694 3.027553 11.067963 1.400711 9.302637 27 C 8.057178 3.765475 9.706728 1.400391 7.941259 28 C 10.057444 4.409038 12.169335 2.421374 10.168844 29 C 9.232945 4.947554 10.940971 2.420740 8.935935 30 C 10.168122 5.206439 12.112116 2.792237 10.002120 31 C 11.427088 6.620809 13.389051 4.230672 11.116491 32 H 4.774397 4.233342 4.826707 5.696608 5.926568 33 H 3.249128 3.803896 6.104296 4.655686 3.886931 34 H 2.645453 4.416705 5.193216 5.935339 4.133627 35 H 6.318061 4.859671 5.718608 4.846716 6.505308 36 H 5.991688 5.799783 4.319034 6.367233 6.458164 37 H 6.878980 4.684603 5.937452 5.333848 7.534815 38 H 3.772107 5.614033 5.071901 5.602335 3.255201 39 H 4.692576 7.214054 3.374032 7.352010 4.258928 40 H 4.573306 8.508903 2.162246 9.975550 5.821597 41 H 5.656068 9.385069 2.140269 9.782905 5.322689 42 H 1.081180 6.835819 4.883532 8.238886 3.149780 43 H 7.533700 1.079755 9.785986 2.942346 8.472288 44 H 3.132769 8.540840 5.760219 8.750977 1.080327 45 H 9.139724 2.733142 11.313747 2.160953 9.677120 46 H 7.408232 4.024965 8.793173 2.145000 7.176446 47 H 10.934957 5.075459 13.165324 3.406411 11.108186 48 H 9.558088 5.889539 11.092587 3.405886 9.034264 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808071 6.145221 8.076329 7.524020 8.389056 33 H 5.762491 4.920384 6.855401 6.162377 7.026956 34 H 6.969748 6.394985 8.198092 7.714301 8.525834 35 H 6.166415 4.641411 7.104261 5.823584 6.957319 36 H 7.644614 6.332856 8.698388 7.566185 8.664114 37 H 6.465085 5.533148 7.557120 6.773207 7.691363 38 H 6.942771 5.234869 7.799469 6.320799 7.528881 39 H 8.742887 6.938955 9.627176 8.017310 9.304921 40 H 11.146992 10.216018 12.381079 11.547085 12.564304 41 H 11.163827 9.421952 12.094904 10.501545 11.793962 42 H 9.254989 8.556916 10.405200 9.788077 10.647085 43 H 2.921801 4.302911 4.252735 5.302081 5.281044 44 H 9.923998 8.412273 10.688797 9.296994 10.401683 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350930 3.339254 0.000000 34 H 9.903360 2.571711 1.783319 0.000000 35 H 8.205786 3.061775 4.243981 4.689974 0.000000 36 H 9.947372 2.508141 4.738792 4.530844 1.778305 37 H 9.003888 2.491090 4.902687 4.834320 1.775048 38 H 8.707029 4.038077 2.552163 3.501181 3.437444 39 H 10.461386 4.281571 4.512043 4.671560 3.441020 40 H 13.929010 4.518518 6.127574 4.698459 6.482430 41 H 12.944386 5.766875 6.579903 6.222660 5.499215 42 H 11.953226 4.682250 3.641799 2.538198 6.704503 43 H 6.623926 5.170864 4.620516 5.178666 5.922193 44 H 11.427117 6.866350 4.775776 5.185239 7.120087 45 H 4.588472 6.831228 5.977749 6.980226 6.623149 46 H 4.604583 5.578328 4.409334 5.890554 3.798608 47 H 2.671783 8.954798 7.755347 9.041947 8.119766 48 H 2.672732 8.058509 6.643862 8.252341 6.052200 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060518 4.610971 2.410151 0.000000 40 H 5.014059 6.223895 5.995101 4.955109 0.000000 41 H 4.447171 6.218916 4.745808 2.505543 4.295545 42 H 6.216388 6.996428 4.582055 5.353138 4.200728 43 H 6.845474 5.663102 6.591560 8.268997 9.347215 44 H 7.142477 8.295389 3.773775 4.623082 6.596862 45 H 7.947855 6.665283 7.468895 9.248054 11.187228 46 H 5.510950 4.939019 4.308251 5.914404 9.450783 47 H 9.680884 8.464105 8.836023 10.687833 13.290759 48 H 7.818629 7.195880 6.408936 7.994753 11.886839 41 42 43 44 45 41 H 0.000000 42 H 6.136524 0.000000 43 H 10.426697 7.484613 0.000000 44 H 5.529347 4.165667 9.327977 0.000000 45 H 11.602001 9.284602 2.275502 10.377788 0.000000 46 H 8.398301 7.975399 4.768189 7.616628 4.293026 47 H 13.148803 11.236010 4.712168 11.638226 2.464152 48 H 10.446138 10.204534 6.321601 9.280020 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235786806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000090 -0.000003073 -0.000001744 2 9 0.000000020 -0.000002346 -0.000000994 3 9 0.000000049 0.000001178 -0.000001083 4 8 -0.000000038 0.000001384 0.000000432 5 7 -0.000000210 -0.000001113 0.000002299 6 7 0.000000184 -0.000000187 -0.000001099 7 7 -0.000000172 0.000000246 0.000003539 8 7 -0.000000343 -0.000001096 0.000004119 9 7 -0.000000054 0.000002638 0.000001129 10 6 -0.000000011 0.000000014 -0.000000059 11 6 0.000000067 -0.000000387 -0.000001714 12 6 -0.000000044 -0.000001239 0.000001150 13 6 -0.000000033 0.000000306 -0.000000414 14 6 0.000000176 0.000000969 -0.000002808 15 6 0.000000032 -0.000001018 -0.000001393 16 6 0.000000077 -0.000000840 -0.000000780 17 6 0.000000081 0.000001837 -0.000000129 18 6 0.000000084 -0.000001101 -0.000000913 19 6 0.000000110 -0.000000615 -0.000001003 20 6 0.000000032 0.000002150 -0.000000453 21 6 -0.000000009 -0.000002032 0.000002992 22 6 0.000000085 -0.000002605 -0.000001315 23 6 0.000000057 0.000000906 -0.000000811 24 6 0.000000008 -0.000000302 -0.000000534 25 6 -0.000000300 0.000000063 0.000004274 26 6 -0.000000044 -0.000001091 -0.000000650 27 6 -0.000000029 0.000001245 0.000000062 28 6 -0.000000026 -0.000000424 -0.000000019 29 6 -0.000000195 0.000002036 0.000000382 30 6 -0.000000055 0.000001212 0.000000350 31 6 0.000000184 0.000002080 0.000000674 32 1 0.000000142 -0.000001341 -0.000002215 33 1 -0.000000123 -0.000001351 0.000001463 34 1 -0.000000050 -0.000002479 0.000000557 35 1 0.000000170 0.000001945 -0.000002317 36 1 0.000000203 0.000001453 -0.000002988 37 1 0.000000255 0.000000651 -0.000003941 38 1 -0.000000090 0.000001480 0.000001548 39 1 0.000000012 0.000002790 0.000000114 40 1 0.000000073 -0.000001576 -0.000001344 41 1 0.000000025 0.000003322 -0.000000318 42 1 -0.000000225 -0.000003024 0.000002435 43 1 0.000000035 -0.000003581 -0.000001235 44 1 -0.000000334 0.000001012 0.000005220 45 1 0.000000070 -0.000002288 -0.000001079 46 1 0.000000026 0.000001884 0.000000086 47 1 0.000000061 -0.000000954 -0.000000283 48 1 -0.000000020 0.000003263 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005220 RMS 0.000001488 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 0.000000050 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 50 DE= 9.09D-12 DEPred=-2.78D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00246 0.00337 0.00381 0.00590 0.00694 Eigenvalues --- 0.00890 0.01085 0.01247 0.01500 0.01524 Eigenvalues --- 0.01754 0.01847 0.01918 0.02095 0.02114 Eigenvalues --- 0.02150 0.02158 0.02183 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02220 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02288 0.02356 0.02505 Eigenvalues --- 0.02510 0.02710 0.02850 0.03333 0.04000 Eigenvalues --- 0.04877 0.05002 0.05229 0.05534 0.05619 Eigenvalues --- 0.05747 0.05918 0.05990 0.06635 0.06802 Eigenvalues --- 0.08001 0.08277 0.08341 0.09290 0.12744 Eigenvalues --- 0.14634 0.15700 0.15862 0.15993 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16022 Eigenvalues --- 0.16045 0.16072 0.16135 0.16472 0.17666 Eigenvalues --- 0.18303 0.20100 0.21165 0.22083 0.22304 Eigenvalues --- 0.22681 0.23020 0.23498 0.24069 0.24118 Eigenvalues --- 0.24432 0.24675 0.24868 0.25010 0.25184 Eigenvalues --- 0.25374 0.25905 0.26219 0.27491 0.28051 Eigenvalues --- 0.28578 0.29404 0.29796 0.31014 0.31691 Eigenvalues --- 0.32436 0.33103 0.33849 0.34122 0.34500 Eigenvalues --- 0.34560 0.34578 0.34799 0.35110 0.35227 Eigenvalues --- 0.35405 0.35480 0.35504 0.35604 0.35621 Eigenvalues --- 0.35680 0.35847 0.36035 0.36247 0.36598 Eigenvalues --- 0.37400 0.40248 0.40497 0.42130 0.42539 Eigenvalues --- 0.43160 0.44353 0.45495 0.45916 0.46584 Eigenvalues --- 0.46696 0.46788 0.47494 0.47549 0.47907 Eigenvalues --- 0.48476 0.48720 0.49896 0.51845 0.52908 Eigenvalues --- 0.53494 0.53999 0.56715 0.59103 0.63095 Eigenvalues --- 0.65476 0.78231 1.29660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.41574965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45922996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 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2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 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0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 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-3.13246 D102 0.02355 -0.00000 0.00000 0.00000 0.00000 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11837 D105 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000017 0.000004 NO Predicted change in Energy=-9.462198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745258 -1.570283 2.611287 2 9 0 -3.549741 -0.898609 1.750520 3 9 0 -6.946877 -0.979051 -1.466042 4 8 0 -0.786283 0.289471 -1.237564 5 7 0 -2.181887 2.002432 0.774018 6 7 0 1.563626 -1.046309 0.241190 7 7 0 -1.975579 2.737079 -0.338066 8 7 0 -3.800808 3.472925 0.762376 9 7 0 8.679454 0.813946 -1.719939 10 6 0 -1.504198 -0.187922 -0.127171 11 6 0 -0.870560 -1.549400 0.280172 12 6 0 -1.370797 0.828631 1.032148 13 6 0 -2.977450 -0.400222 -0.488841 14 6 0 -0.778644 -2.495192 -0.919861 15 6 0 0.492557 -1.364297 0.895633 16 6 0 -3.933674 -0.750495 0.461870 17 6 0 -3.426303 -0.253489 -1.801888 18 6 0 2.660457 -0.940685 1.072218 19 6 0 -5.271355 -0.950463 0.169964 20 6 0 -4.760417 -0.446072 -2.148543 21 6 0 -3.280123 2.444265 1.407422 22 6 0 2.404002 -1.185996 2.393539 23 6 0 -5.659032 -0.791085 -1.152002 24 6 0 3.964016 -0.574782 0.486994 25 6 0 -2.969830 3.607832 -0.299370 26 6 0 5.149494 -0.668332 1.227186 27 6 0 4.019590 -0.123357 -0.837476 28 6 0 6.364300 -0.310085 0.664827 29 6 0 5.230579 0.235833 -1.410030 30 6 0 6.406778 0.144770 -0.658320 31 6 0 7.665771 0.515528 -1.247026 32 1 0 -1.528069 -1.981982 1.042090 33 1 0 -0.323303 1.131720 1.105261 34 1 0 -1.695454 0.405612 1.982870 35 1 0 -0.109863 -2.072056 -1.669930 36 1 0 -1.764809 -2.646831 -1.364713 37 1 0 -0.385490 -3.463417 -0.602719 38 1 0 -1.011302 1.229668 -1.350465 39 1 0 -2.700293 0.009836 -2.562138 40 1 0 -5.980348 -1.217487 0.943290 41 1 0 -5.107037 -0.333138 -3.168518 42 1 0 -3.647053 1.993298 2.318982 43 1 0 3.081745 -1.154208 3.233494 44 1 0 -3.091934 4.364674 -1.060544 45 1 0 5.129130 -1.036270 2.247465 46 1 0 3.099773 -0.057461 -1.406808 47 1 0 7.281057 -0.385426 1.238674 48 1 0 5.272524 0.587696 -2.434737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431600 0.000000 3 F 8.726002 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970717 3.352703 6.050805 2.988044 0.000000 6 N 2.561569 5.333518 8.680313 3.081086 4.858765 7 N 5.886850 4.478660 6.308388 2.866062 1.348703 8 N 7.036982 4.488849 5.889286 4.818869 2.187096 9 N 9.348558 12.826930 15.730910 9.492520 11.207188 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124654 6.347928 2.385806 3.818242 12 C 3.567374 2.871796 6.371918 2.404983 1.449933 13 C 4.983813 2.364454 4.128718 2.416087 2.828513 14 C 3.955596 4.166412 6.375272 2.802738 5.006689 15 C 1.746355 4.157869 7.814800 2.986789 4.301431 16 C 5.213871 1.352761 3.584477 3.725007 3.277926 17 C 6.213854 3.612619 3.610218 2.753720 3.643219 18 C 2.536359 6.247273 9.937057 4.327631 5.674430 19 C 6.522566 2.337692 2.341945 4.861527 4.316166 20 C 7.364257 4.107702 2.351698 4.143024 4.602754 21 C 5.811159 3.371233 5.781087 4.225911 1.342587 22 C 1.716544 5.995258 10.118208 5.053694 5.815437 23 C 7.468897 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626133 11.091681 5.127024 6.670573 25 C 7.006188 4.984612 6.182032 4.081618 2.085743 26 C 4.703887 8.718004 12.396460 6.498140 7.815849 27 C 4.970796 8.037009 11.017745 4.840135 6.750867 28 C 6.078687 9.990660 13.497242 7.423570 8.854206 29 C 6.288971 9.400535 12.238036 6.019572 7.926891 30 C 6.759035 10.296768 13.425182 7.217797 8.903240 31 C 8.193332 11.694989 14.690515 8.455081 10.162277 32 H 2.792828 2.400569 6.054757 3.302509 4.046591 33 H 3.272729 3.866328 7.412064 2.532304 2.078989 34 H 3.202521 2.278894 6.433485 3.348324 2.061013 35 H 4.394522 4.990913 6.926831 2.494252 5.183398 36 H 4.823688 3.993362 5.444777 3.097669 5.134567 37 H 3.897741 4.704090 7.068890 3.827249 5.915907 38 H 5.159526 4.537548 6.334260 0.973320 2.545754 39 H 6.413495 4.488413 4.495865 2.344382 3.920348 40 H 6.938332 2.580921 2.606896 5.831411 4.982452 41 H 8.317814 5.190555 2.588560 4.773379 5.436449 42 H 5.663650 2.948854 5.835246 4.871965 2.129250 43 H 2.453453 6.800085 11.076533 6.085738 6.612052 44 H 7.964301 5.984464 6.601546 4.685578 3.126338 45 H 4.431239 8.694177 12.634214 6.992505 8.053306 46 H 4.896678 7.408932 10.089005 3.905180 6.074133 47 H 6.782671 10.855023 14.494896 8.465767 9.770624 48 H 7.114448 9.877137 12.357461 6.183146 8.238072 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033652 2.254750 0.000000 9 N 7.611937 10.915024 12.999576 0.000000 10 C 3.206878 2.970237 4.412200 10.356033 0.000000 11 C 2.485937 4.469585 5.834605 10.039353 1.555972 12 C 3.570974 2.425988 3.601391 10.420257 1.547642 13 C 4.644539 3.296838 4.152678 11.784448 1.531779 14 C 2.988901 5.398870 6.897957 10.052171 2.545247 15 C 1.294837 4.943177 6.469116 8.866298 2.533184 16 C 5.509674 4.078873 4.236182 12.895688 2.562383 17 C 5.449965 3.631924 4.538928 12.153003 2.550188 18 C 1.380146 6.083394 7.830958 6.863177 4.398812 19 C 6.836024 4.971740 4.698918 14.188374 3.855027 20 C 6.787092 4.600608 4.975222 13.505609 3.841294 21 C 6.083265 2.198704 1.321112 12.468753 3.526654 22 C 2.314811 6.483280 7.928802 7.765421 4.756486 23 C 7.360225 5.165100 5.029873 14.439212 4.321658 24 C 2.458583 6.850398 8.760837 5.388364 5.516179 25 C 6.519621 1.322211 1.355002 12.063566 4.072527 26 C 3.738115 8.050684 9.872890 4.831491 6.807107 27 C 2.836744 6.661348 8.755078 4.834419 5.569644 28 C 4.875240 8.935580 10.846662 3.508631 7.909200 29 C 4.221014 7.702861 9.836873 3.510697 6.868954 30 C 5.067929 8.779895 10.830042 2.596129 7.935764 31 C 6.472271 9.935650 12.011091 1.157693 9.264840 32 H 3.327988 4.937067 5.916045 10.937986 2.141587 33 H 3.008477 2.718527 4.206168 9.440994 2.157512 34 H 3.970280 3.301659 3.915422 11.023440 2.200258 35 H 2.739544 5.327527 7.091262 9.251141 2.806107 36 H 4.027291 5.484973 6.791261 11.008442 2.765079 37 H 3.217709 6.406605 7.851161 10.085496 3.493784 38 H 3.787307 2.055984 4.156638 9.706704 1.936222 39 H 5.211055 3.592989 4.925091 11.439167 2.720076 40 H 7.578508 5.772229 5.175238 15.037596 4.716121 41 H 7.525454 5.219552 5.625325 13.909764 4.717131 42 H 6.380251 3.225978 2.153127 13.024842 3.915764 43 H 3.357114 7.312639 8.653688 7.729454 5.767032 44 H 7.255859 2.101734 2.149595 12.312922 4.911030 45 H 4.091218 8.449854 10.113462 5.636345 7.096453 46 H 2.460378 5.891593 8.049037 5.655992 4.780276 47 H 5.841298 9.895528 11.743997 3.485311 8.892989 48 H 4.856591 7.845437 10.043477 3.488452 7.200723 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170793 3.063853 1.393164 3.861005 4.489591 17 C 3.542059 3.664403 1.395382 3.579567 4.885487 18 C 3.669598 4.402624 5.874947 4.267586 2.215947 19 C 4.442732 4.372973 2.449243 4.874254 5.824134 20 C 4.716670 4.819873 2.436325 4.643604 6.140348 21 C 4.798546 2.529155 3.431987 6.005987 5.385182 22 C 3.914223 4.490125 6.155127 4.777222 2.434982 23 C 5.055257 5.077691 2.789881 5.174558 6.508719 24 C 4.936171 5.543194 7.011896 5.306604 3.583483 25 C 5.598200 3.471859 4.012538 6.514078 6.175616 26 C 6.157448 6.692768 8.310467 6.564301 4.720313 27 C 5.215007 5.784293 7.011189 5.353078 4.121112 28 C 7.350310 7.827089 9.413148 7.635940 5.970092 29 C 6.577822 7.063555 8.284015 6.618877 5.506846 30 C 7.530646 7.988494 9.401568 7.659510 6.298418 31 C 8.914326 9.324818 10.709416 8.971043 7.718790 32 H 1.095429 2.815028 2.635606 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178869 2.634326 34 H 2.720606 1.090055 2.898662 4.204884 3.016961 35 H 2.157481 4.159948 3.523216 1.090374 2.728726 36 H 2.170180 4.240168 2.699056 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724396 38 H 3.225214 2.442727 2.695307 3.756878 3.746359 39 H 3.722615 3.918785 2.131554 3.558788 4.902929 40 H 5.163315 5.044051 3.425830 5.671118 6.474745 41 H 5.596471 5.740626 3.423493 5.335346 6.995432 42 H 4.941292 2.862469 3.749824 6.234132 5.516859 43 H 4.949647 5.348150 7.151092 5.826766 3.494800 44 H 6.458196 4.454803 4.800436 7.240778 7.035362 45 H 6.334811 6.870511 8.579544 6.860190 4.840750 46 H 4.564573 5.169106 6.155711 4.606709 3.715727 47 H 8.289899 8.739061 10.402956 8.606345 6.867285 48 H 7.048077 7.497403 8.533731 6.958138 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395245 4.195106 6.845490 4.125590 4.815621 22 C 6.639815 7.243178 1.368150 7.994428 8.515098 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743322 1.475005 9.248445 9.114733 25 C 4.528079 4.168421 7.366844 5.127899 4.802060 26 C 9.115723 9.104487 2.508684 10.478140 10.471450 27 C 8.083069 7.509217 2.482378 9.381935 8.883217 28 C 10.309385 10.096722 3.779163 11.663766 11.475751 29 C 9.405338 8.679551 3.761818 10.686174 10.041434 30 C 10.439410 9.907363 4.267071 11.758588 11.281671 31 C 11.792805 11.132536 5.705490 13.096802 12.495901 32 H 2.764082 3.831343 4.316127 3.979551 4.794500 33 H 4.122070 4.472016 3.633012 5.449173 5.724041 34 H 2.942729 4.213626 4.649275 4.232332 5.214205 35 H 4.573032 3.784623 4.058824 5.593226 4.949802 36 H 3.411227 2.946145 5.332218 4.186737 3.798868 37 H 4.591612 4.581286 4.295042 5.548302 5.534792 38 H 3.968106 2.869803 4.905267 5.021228 4.183406 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325570 4.698760 7.067344 3.990284 5.210458 43 H 7.553872 8.277745 2.212281 8.899495 9.537677 44 H 5.402891 4.689224 8.110827 5.874922 5.206808 45 H 9.241452 9.497655 2.735816 10.606294 10.838651 46 H 7.310378 6.540962 2.668080 8.565013 7.904667 47 H 11.247528 11.131486 4.656819 12.610491 12.508957 48 H 9.743468 8.762287 4.632232 10.969220 10.090118 21 22 23 24 25 21 C 0.000000 22 C 6.816194 0.000000 23 C 4.762074 8.816991 0.000000 24 C 7.901860 2.538137 9.764024 0.000000 25 C 2.088854 7.688343 5.225826 8.135777 0.000000 26 C 8.987725 3.027554 11.067965 1.400711 9.302654 27 C 8.057174 3.765473 9.706725 1.400391 7.941242 28 C 10.057474 4.409039 12.169336 2.421373 10.168861 29 C 9.232944 4.947552 10.940968 2.420740 8.935919 30 C 10.168138 5.206438 12.112115 2.792237 10.002121 31 C 11.427104 6.620808 13.389049 4.230672 11.116492 32 H 4.774393 4.233342 4.826710 5.696608 5.926568 33 H 3.249132 3.803901 6.104295 4.655697 3.886930 34 H 2.645454 4.416719 5.193212 5.935353 4.133627 35 H 6.318053 4.859670 5.718602 4.846715 6.505303 36 H 5.991675 5.799783 4.319029 6.367232 6.458161 37 H 6.878973 4.684600 5.937450 5.333844 7.534812 38 H 3.772100 5.614028 5.071905 5.602330 3.255195 39 H 4.692554 7.214054 3.374032 7.352007 4.258914 40 H 4.573298 8.508909 2.162246 9.975553 5.821608 41 H 5.656042 9.385071 2.140269 9.782902 5.322679 42 H 1.081180 6.835842 4.883500 8.238907 3.149780 43 H 7.533719 1.079755 9.785991 2.942345 8.472291 44 H 3.132769 8.540840 5.760226 8.750974 1.080327 45 H 9.139767 2.733145 11.313750 2.160953 9.677149 46 H 7.408211 4.024962 8.793167 2.145000 7.176410 47 H 10.934997 5.075460 13.165326 3.406411 11.108212 48 H 9.558075 5.889537 11.092581 3.405886 9.034235 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808067 6.145223 8.076326 7.524023 8.389056 33 H 5.762514 4.920383 6.855422 6.162379 7.026968 34 H 6.969772 6.394989 8.198115 7.714307 8.525848 35 H 6.166406 4.641421 7.104253 5.823592 6.957319 36 H 7.644605 6.332864 8.698380 7.566192 8.664114 37 H 6.465068 5.533159 7.557106 6.773215 7.691360 38 H 6.942774 5.234855 7.799471 6.320787 7.528877 39 H 8.742885 6.938950 9.627175 8.017304 9.304917 40 H 11.146997 10.216017 12.381084 11.547083 12.564306 41 H 11.163825 9.421947 12.094901 10.501539 11.793958 42 H 9.255027 8.556919 10.405238 9.788082 10.647107 43 H 2.921803 4.302906 4.252735 5.302076 5.281042 44 H 9.924011 8.412250 10.688809 9.296972 10.401678 45 H 1.084787 3.403139 2.134884 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350943 3.339250 0.000000 34 H 9.903375 2.571709 1.783319 0.000000 35 H 8.205786 3.061775 4.243986 4.689976 0.000000 36 H 9.947372 2.508141 4.738793 4.530842 1.778305 37 H 9.003885 2.491091 4.902688 4.834321 1.775048 38 H 8.707026 4.038077 2.552162 3.501179 3.437446 39 H 10.461383 4.281578 4.512042 4.671556 3.441022 40 H 13.929012 4.518518 6.127574 4.698456 6.482422 41 H 12.944381 5.766881 6.579902 6.222656 5.499213 42 H 11.953250 4.682243 3.641805 2.538199 6.704493 43 H 6.623924 5.170865 4.620519 5.178680 5.922193 44 H 11.427113 6.866352 4.775775 5.185239 7.120083 45 H 4.588473 6.831222 5.977779 6.980257 6.623133 46 H 4.604583 5.578333 4.409318 5.890547 3.798630 47 H 2.671783 8.954794 7.755374 9.041976 8.119754 48 H 2.672732 8.058513 6.643856 8.252340 6.052215 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949079 4.793310 0.000000 39 H 3.060529 4.610978 2.410152 0.000000 40 H 5.014047 6.223887 5.995106 4.955109 0.000000 41 H 4.447176 6.218920 4.745811 2.505543 4.295545 42 H 6.216369 6.996418 4.582047 5.353112 4.200706 43 H 6.845474 5.663100 6.591554 8.268997 9.347222 44 H 7.142478 8.295387 3.773770 4.623071 6.596878 45 H 7.947838 6.665256 7.468902 9.248053 11.187234 46 H 5.510968 4.939044 4.308226 5.914396 9.450778 47 H 9.680872 8.464084 8.836029 10.687832 13.290765 48 H 7.818643 7.195897 6.408919 7.994746 11.886836 41 42 43 44 45 41 H 0.000000 42 H 6.136490 0.000000 43 H 10.426699 7.484641 0.000000 44 H 5.529343 4.165666 9.327976 0.000000 45 H 11.601999 9.284653 2.275511 10.377814 0.000000 46 H 8.398294 7.975385 4.768184 7.616588 4.293026 47 H 13.148801 11.236057 4.712171 11.638248 2.464152 48 H 10.446131 10.204528 6.321596 9.279985 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235247359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000075 -0.000003135 -0.000001656 2 9 0.000000006 -0.000002364 -0.000000920 3 9 0.000000132 0.000001189 -0.000001053 4 8 -0.000000019 0.000001353 0.000000501 5 7 -0.000000216 -0.000001224 0.000002422 6 7 0.000000116 -0.000000150 -0.000001162 7 7 -0.000000330 0.000000061 0.000003048 8 7 -0.000000299 -0.000001372 0.000003992 9 7 0.000000003 0.000002662 0.000001098 10 6 0.000000081 -0.000000062 -0.000000142 11 6 0.000000027 -0.000000390 -0.000001719 12 6 0.000000023 -0.000001384 0.000001149 13 6 0.000000087 0.000000439 -0.000000447 14 6 0.000000213 0.000001003 -0.000002816 15 6 0.000000181 -0.000000996 -0.000001471 16 6 -0.000000021 -0.000000856 -0.000000707 17 6 -0.000000035 0.000001832 -0.000000227 18 6 -0.000000061 -0.000001171 -0.000001115 19 6 0.000000061 -0.000000615 -0.000001006 20 6 0.000000056 0.000002151 -0.000000359 21 6 -0.000000086 -0.000001674 0.000003175 22 6 0.000000058 -0.000002613 -0.000001162 23 6 0.000000033 0.000000917 -0.000000947 24 6 -0.000000011 -0.000000241 -0.000000563 25 6 -0.000000287 0.000000439 0.000004602 26 6 0.000000073 -0.000001065 -0.000000580 27 6 -0.000000028 0.000001195 -0.000000004 28 6 0.000000074 -0.000000251 -0.000000276 29 6 0.000000110 0.000001998 0.000000492 30 6 0.000000050 0.000001235 0.000000313 31 6 -0.000000241 0.000001938 0.000000895 32 1 0.000000132 -0.000001332 -0.000002236 33 1 -0.000000109 -0.000001307 0.000001455 34 1 -0.000000054 -0.000002527 0.000000583 35 1 0.000000158 0.000001941 -0.000002295 36 1 0.000000213 0.000001465 -0.000002963 37 1 0.000000259 0.000000663 -0.000003934 38 1 -0.000000129 0.000001508 0.000001554 39 1 0.000000029 0.000002756 0.000000123 40 1 0.000000067 -0.000001570 -0.000001347 41 1 0.000000036 0.000003309 -0.000000278 42 1 -0.000000157 -0.000003011 0.000002390 43 1 0.000000038 -0.000003572 -0.000001187 44 1 -0.000000303 0.000000951 0.000005210 45 1 0.000000046 -0.000002222 -0.000001084 46 1 -0.000000010 0.000001818 0.000000092 47 1 -0.000000006 -0.000000898 -0.000000301 48 1 -0.000000037 0.000003181 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005210 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 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= 1.55D-11 DEPred=-9.46D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00184 0.00285 0.00401 0.00613 0.00710 Eigenvalues --- 0.00911 0.01087 0.01261 0.01502 0.01525 Eigenvalues --- 0.01764 0.01852 0.01922 0.02096 0.02115 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02206 0.02215 0.02220 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02291 0.02360 0.02509 Eigenvalues --- 0.02513 0.02710 0.02870 0.03350 0.03999 Eigenvalues --- 0.04874 0.05052 0.05274 0.05540 0.05622 Eigenvalues --- 0.05748 0.05914 0.06035 0.06687 0.06864 Eigenvalues --- 0.07994 0.08299 0.08361 0.09299 0.12751 Eigenvalues --- 0.14643 0.15726 0.15898 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16014 0.16024 Eigenvalues --- 0.16053 0.16082 0.16137 0.16462 0.17632 Eigenvalues --- 0.18318 0.20137 0.21192 0.22087 0.22308 Eigenvalues --- 0.22682 0.23081 0.23507 0.24067 0.24123 Eigenvalues --- 0.24410 0.24656 0.24880 0.25007 0.25239 Eigenvalues --- 0.25415 0.25906 0.26254 0.27508 0.28195 Eigenvalues --- 0.28645 0.29418 0.29915 0.31079 0.31689 Eigenvalues --- 0.32171 0.33168 0.33904 0.34131 0.34502 Eigenvalues --- 0.34554 0.34578 0.34793 0.35115 0.35223 Eigenvalues --- 0.35446 0.35480 0.35504 0.35604 0.35627 Eigenvalues --- 0.35679 0.35865 0.36043 0.36238 0.36598 Eigenvalues --- 0.37416 0.40272 0.40541 0.42112 0.42548 Eigenvalues --- 0.43160 0.44396 0.45495 0.45921 0.46616 Eigenvalues --- 0.46753 0.46827 0.47521 0.47552 0.47900 Eigenvalues --- 0.48485 0.49315 0.49899 0.51876 0.52894 Eigenvalues --- 0.53515 0.54026 0.56692 0.59099 0.62770 Eigenvalues --- 0.65581 0.78179 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.86003093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32662 0.67338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 -0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 -0.00000 -0.00000 1.87716 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 -0.00000 2.00295 A46 2.07422 0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 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3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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 0.000011 0.000004 NO Predicted change in Energy=-2.140494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570289 2.611283 2 9 0 -3.549740 -0.898605 1.750519 3 9 0 -6.946879 -0.979048 -1.466040 4 8 0 -0.786284 0.289471 -1.237568 5 7 0 -2.181885 2.002430 0.774020 6 7 0 1.563626 -1.046310 0.241187 7 7 0 -1.975586 2.737075 -0.338067 8 7 0 -3.800800 3.472929 0.762393 9 7 0 8.679454 0.813948 -1.719935 10 6 0 -1.504198 -0.187922 -0.127175 11 6 0 -0.870561 -1.549401 0.280166 12 6 0 -1.370794 0.828629 1.032145 13 6 0 -2.977450 -0.400222 -0.488843 14 6 0 -0.778644 -2.495191 -0.919868 15 6 0 0.492556 -1.364301 0.895629 16 6 0 -3.933674 -0.750492 0.461869 17 6 0 -3.426304 -0.253490 -1.801890 18 6 0 2.660456 -0.940687 1.072217 19 6 0 -5.271356 -0.950459 0.169964 20 6 0 -4.760418 -0.446072 -2.148543 21 6 0 -3.280112 2.444269 1.407435 22 6 0 2.403999 -1.186000 2.393537 23 6 0 -5.659033 -0.791083 -1.152001 24 6 0 3.964015 -0.574783 0.486995 25 6 0 -2.969832 3.607833 -0.299362 26 6 0 5.149490 -0.668314 1.227193 27 6 0 4.019592 -0.123375 -0.837482 28 6 0 6.364296 -0.310066 0.664835 29 6 0 5.230582 0.235816 -1.410034 30 6 0 6.406778 0.144770 -0.658318 31 6 0 7.665771 0.515529 -1.247022 32 1 0 -1.528070 -1.981985 1.042083 33 1 0 -0.323300 1.131718 1.105256 34 1 0 -1.695448 0.405608 1.982868 35 1 0 -0.109862 -2.072054 -1.669935 36 1 0 -1.764808 -2.646829 -1.364722 37 1 0 -0.385491 -3.463417 -0.602728 38 1 0 -1.011306 1.229668 -1.350470 39 1 0 -2.700294 0.009832 -2.562141 40 1 0 -5.980348 -1.217481 0.943291 41 1 0 -5.107039 -0.333140 -3.168518 42 1 0 -3.647035 1.993303 2.318999 43 1 0 3.081741 -1.154215 3.233493 44 1 0 -3.091942 4.364674 -1.060536 45 1 0 5.129124 -1.036237 2.247478 46 1 0 3.099777 -0.057492 -1.406818 47 1 0 7.281052 -0.385393 1.238688 48 1 0 5.272529 0.587665 -2.434746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970715 3.352698 6.050805 2.988045 0.000000 6 N 2.561570 5.333518 8.680313 3.081088 4.858763 7 N 5.886852 4.478652 6.308379 2.866061 1.348703 8 N 7.036978 4.488846 5.889298 4.818875 2.187096 9 N 9.348558 12.826928 15.730912 9.492520 11.207185 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347927 2.385806 3.818242 12 C 3.567373 2.871795 6.371919 2.404983 1.449933 13 C 4.983811 2.364454 4.128718 2.416087 2.828512 14 C 3.955596 4.166417 6.375274 2.802737 5.006690 15 C 1.746355 4.157869 7.814800 2.986791 4.301430 16 C 5.213868 1.352761 3.584477 3.725007 3.277923 17 C 6.213852 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247271 9.937057 4.327633 5.674427 19 C 6.522563 2.337692 2.341945 4.861527 4.316163 20 C 7.364254 4.107702 2.351698 4.143024 4.602757 21 C 5.811154 3.371232 5.781101 4.225917 1.342587 22 C 1.716544 5.995255 10.118206 5.053696 5.815433 23 C 7.468894 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626131 11.091681 5.127026 6.670570 25 C 7.006188 4.984604 6.182031 4.081622 2.085743 26 C 4.703887 8.718000 12.396460 6.498139 7.815837 27 C 4.970797 8.037010 11.017747 4.840140 6.750874 28 C 6.078688 9.990656 13.497242 7.423569 8.854195 29 C 6.288972 9.400535 12.238038 6.019576 7.926897 30 C 6.759035 10.296766 13.425183 7.217798 8.903237 31 C 8.193332 11.694987 14.690516 8.455082 10.162274 32 H 2.792828 2.400572 6.054754 3.302509 4.046590 33 H 3.272731 3.866328 7.412064 2.532303 2.078989 34 H 3.202515 2.278894 6.433488 3.348324 2.061013 35 H 4.394522 4.990917 6.926835 2.494251 5.183398 36 H 4.823688 3.993369 5.444779 3.097667 5.134567 37 H 3.897741 4.704095 7.068890 3.827248 5.915907 38 H 5.159530 4.537546 6.334256 0.973320 2.545756 39 H 6.413494 4.488413 4.495865 2.344383 3.920353 40 H 6.938329 2.580921 2.606896 5.831411 4.982449 41 H 8.317811 5.190555 2.588559 4.773379 5.436453 42 H 5.663641 2.948859 5.835269 4.871971 2.129250 43 H 2.453453 6.800080 11.076530 6.085739 6.612048 44 H 7.964302 5.984456 6.601540 4.685581 3.126338 45 H 4.431239 8.694171 12.634213 6.992503 8.053288 46 H 4.896679 7.408936 10.089007 3.905189 6.074150 47 H 6.782671 10.855018 14.494895 8.465765 9.770608 48 H 7.114449 9.877139 12.357464 6.183152 8.238084 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915029 12.999572 0.000000 10 C 3.206878 2.970234 4.412204 10.356032 0.000000 11 C 2.485937 4.469583 5.834608 10.039353 1.555972 12 C 3.570971 2.425989 3.601391 10.420252 1.547642 13 C 4.644539 3.296831 4.152685 11.784448 1.531779 14 C 2.988902 5.398868 6.897963 10.052170 2.545247 15 C 1.294837 4.943179 6.469115 8.866298 2.533184 16 C 5.509675 4.078864 4.236184 12.895687 2.562384 17 C 5.449966 3.631920 4.538942 12.153005 2.550188 18 C 1.380146 6.083397 7.830953 6.863177 4.398811 19 C 6.836025 4.971730 4.698922 14.188374 3.855027 20 C 6.787093 4.600602 4.975238 13.505611 3.841294 21 C 6.083262 2.198704 1.321112 12.468746 3.526659 22 C 2.314811 6.483282 7.928795 7.765422 4.756486 23 C 7.360225 5.165091 5.029884 14.439213 4.321658 24 C 2.458583 6.850401 8.760832 5.388365 5.516179 25 C 6.519623 1.322211 1.355002 12.063569 4.072528 26 C 3.738117 8.050679 9.872874 4.831491 6.807104 27 C 2.836742 6.661363 8.755086 4.834419 5.569646 28 C 4.875241 8.935576 10.846647 3.508631 7.909197 29 C 4.221013 7.702874 9.836880 3.510697 6.868955 30 C 5.067929 8.779900 10.830038 2.596129 7.935764 31 C 6.472270 9.935655 12.011087 1.157693 9.264839 32 H 3.327988 4.937065 5.916047 10.937985 2.141586 33 H 3.008473 2.718530 4.206166 9.440988 2.157512 34 H 3.970274 3.301659 3.915422 11.023433 2.200257 35 H 2.739544 5.327525 7.091268 9.251139 2.806107 36 H 4.027291 5.484968 6.791268 11.008441 2.765079 37 H 3.217710 6.406602 7.851165 10.085496 3.493784 38 H 3.787311 2.055985 4.156644 9.706707 1.936222 39 H 5.211055 3.592988 4.925108 11.439169 2.720076 40 H 7.578508 5.772219 5.175239 15.037595 4.716122 41 H 7.525455 5.219547 5.625343 13.909766 4.717131 42 H 6.380245 3.225978 2.153127 13.024830 3.915770 43 H 3.357114 7.312642 8.653680 7.729457 5.767031 44 H 7.255862 2.101734 2.149595 12.312929 4.911031 45 H 4.091221 8.449843 10.113437 5.636345 7.096449 46 H 2.460374 5.891617 8.049057 5.655992 4.780281 47 H 5.841299 9.895520 11.743975 3.485311 8.892985 48 H 4.856589 7.845457 10.043493 3.488452 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063852 1.393164 3.861009 4.489590 17 C 3.542057 3.664404 1.395382 3.579565 4.885486 18 C 3.669598 4.402620 5.874946 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874258 5.824134 20 C 4.716668 4.819875 2.436325 4.643604 6.140347 21 C 4.798549 2.529156 3.431996 6.005993 5.385181 22 C 3.914223 4.490121 6.155125 4.777222 2.434981 23 C 5.055257 5.077692 2.789881 5.174560 6.508719 24 C 4.936171 5.543189 7.011896 5.306605 3.583483 25 C 5.598201 3.471859 4.012538 6.514080 6.175617 26 C 6.157450 6.692757 8.310465 6.564307 4.720315 27 C 5.215005 5.784296 7.011191 5.353071 4.121110 28 C 7.350311 7.827079 9.413147 7.635945 5.970093 29 C 6.577820 7.063557 8.284017 6.618872 5.506845 30 C 7.530646 7.988489 9.401568 7.659510 6.298418 31 C 8.914325 9.324814 10.709416 8.971043 7.718790 32 H 1.095429 2.815028 2.635605 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634326 34 H 2.720605 1.090055 2.898663 4.204883 3.016956 35 H 2.157481 4.159946 3.523218 1.090374 2.728725 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014273 1.092066 2.724395 38 H 3.225215 2.442728 2.695304 3.756877 3.746363 39 H 3.722613 3.918787 2.131554 3.558784 4.902928 40 H 5.163316 5.044051 3.425830 5.671122 6.474744 41 H 5.596469 5.740628 3.423493 5.335344 6.995431 42 H 4.941296 2.862469 3.749837 6.234140 5.516856 43 H 4.949646 5.348147 7.151090 5.826766 3.494799 44 H 6.458196 4.454803 4.800434 7.240779 7.035364 45 H 6.334814 6.870495 8.579541 6.860201 4.840753 46 H 4.564569 5.169116 6.155716 4.606696 3.715725 47 H 8.289901 8.739047 10.402954 8.606353 6.867286 48 H 7.048074 7.497409 8.533734 6.958128 6.144079 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395251 4.195121 6.845483 4.125598 4.815636 22 C 6.639813 7.243177 1.368150 7.994425 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743323 1.475005 9.248444 9.114733 25 C 4.528074 4.168426 7.366845 5.127894 4.802063 26 C 9.115720 9.104486 2.508685 10.478138 10.471450 27 C 8.083071 7.509220 2.482378 9.381936 8.883220 28 C 10.309382 10.096721 3.779164 11.663764 11.475751 29 C 9.405340 8.679553 3.761819 10.686175 10.041436 30 C 10.439409 9.907364 4.267071 11.758588 11.281672 31 C 11.792805 11.132538 5.705490 13.096802 12.495903 32 H 2.764083 3.831340 4.316127 3.979551 4.794496 33 H 4.122070 4.472017 3.633009 5.449173 5.724041 34 H 2.942730 4.213628 4.649268 4.232334 5.214207 35 H 4.573036 3.784623 4.058824 5.593230 4.949804 36 H 3.411232 2.946143 5.332218 4.186742 3.798867 37 H 4.591615 4.581284 4.295044 5.548305 5.534790 38 H 3.968103 2.869800 4.905272 5.021224 4.183403 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325584 4.698779 7.067333 3.990301 5.210480 43 H 7.553869 8.277743 2.212281 8.899492 9.537675 44 H 5.402884 4.689226 8.110830 5.874914 5.206808 45 H 9.241448 9.497654 2.735817 10.606291 10.838650 46 H 7.310381 6.540966 2.668080 8.565016 7.904671 47 H 11.247525 11.131486 4.656820 12.610488 12.508957 48 H 9.743470 8.762291 4.632232 10.969223 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816185 0.000000 23 C 4.762087 8.816989 0.000000 24 C 7.901852 2.538137 9.764024 0.000000 25 C 2.088854 7.688342 5.225826 8.135777 0.000000 26 C 8.987706 3.027553 11.067964 1.400711 9.302645 27 C 8.057179 3.765474 9.706727 1.400391 7.941255 28 C 10.057456 4.409039 12.169335 2.421374 10.168853 29 C 9.232947 4.947553 10.940970 2.420740 8.935932 30 C 10.168130 5.206439 12.112116 2.792237 10.002123 31 C 11.427097 6.620809 13.389050 4.230672 11.116495 32 H 4.774396 4.233342 4.826708 5.696608 5.926568 33 H 3.249129 3.803899 6.104296 4.655692 3.886931 34 H 2.645453 4.416711 5.193215 5.935345 4.133627 35 H 6.318059 4.859670 5.718605 4.846715 6.505307 36 H 5.991684 5.799783 4.319031 6.367233 6.458163 37 H 6.878978 4.684601 5.937450 5.333846 7.534814 38 H 3.772105 5.614032 5.071902 5.602334 3.255199 39 H 4.692569 7.214054 3.374032 7.352008 4.258924 40 H 4.573304 8.508906 2.162246 9.975552 5.821601 41 H 5.656059 9.385069 2.140269 9.782903 5.322685 42 H 1.081180 6.835828 4.883522 8.238895 3.149780 43 H 7.533708 1.079755 9.785988 2.942346 8.472290 44 H 3.132769 8.540841 5.760221 8.750978 1.080327 45 H 9.139740 2.733143 11.313748 2.160953 9.677132 46 H 7.408226 4.024964 8.793170 2.145000 7.176436 47 H 10.934973 5.075459 13.165325 3.406412 11.108198 48 H 9.558086 5.889539 11.092584 3.405886 9.034257 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808069 6.145221 8.076328 7.524021 8.389056 33 H 5.762501 4.920386 6.855410 6.162380 7.026963 34 H 6.969758 6.394988 8.198102 7.714305 8.525841 35 H 6.166411 4.641414 7.104258 5.823586 6.957318 36 H 7.644611 6.332858 8.698385 7.566187 8.664113 37 H 6.465078 5.533150 7.557114 6.773208 7.691360 38 H 6.942773 5.234866 7.799471 6.320796 7.528881 39 H 8.742886 6.938953 9.627176 8.017307 9.304919 40 H 11.146995 10.216018 12.381081 11.547084 12.564305 41 H 11.163826 9.421949 12.094902 10.501542 11.793960 42 H 9.255004 8.556919 10.405215 9.788081 10.647095 43 H 2.921802 4.302909 4.252735 5.302079 5.281043 44 H 9.924005 8.412267 10.688804 9.296990 10.401684 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350937 3.339252 0.000000 34 H 9.903367 2.571710 1.783319 0.000000 35 H 8.205785 3.061775 4.243984 4.689975 0.000000 36 H 9.947371 2.508141 4.738793 4.530843 1.778305 37 H 9.003885 2.491090 4.902688 4.834320 1.775048 38 H 8.707030 4.038077 2.552164 3.501180 3.437445 39 H 10.461385 4.281573 4.512043 4.671559 3.441020 40 H 13.929011 4.518518 6.127574 4.698458 6.482426 41 H 12.944383 5.766877 6.579903 6.222659 5.499214 42 H 11.953237 4.682247 3.641801 2.538198 6.704500 43 H 6.623925 5.170864 4.620518 5.178672 5.922193 44 H 11.427120 6.866351 4.775776 5.185239 7.120086 45 H 4.588473 6.831226 5.977761 6.980238 6.623143 46 H 4.604583 5.578329 4.409330 5.890553 3.798615 47 H 2.671783 8.954797 7.755359 9.041959 8.119761 48 H 2.672732 8.058510 6.643862 8.252342 6.052204 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793309 0.000000 39 H 3.060522 4.610973 2.410150 0.000000 40 H 5.014053 6.223892 5.995102 4.955109 0.000000 41 H 4.447173 6.218917 4.745808 2.505543 4.295545 42 H 6.216382 6.996424 4.582052 5.353130 4.200721 43 H 6.845474 5.663100 6.591559 8.268997 9.347218 44 H 7.142477 8.295388 3.773774 4.623078 6.596868 45 H 7.947849 6.665273 7.468898 9.248053 11.187231 46 H 5.510955 4.939026 4.308244 5.914400 9.450781 47 H 9.680879 8.464096 8.836026 10.687833 13.290762 48 H 7.818633 7.195884 6.408932 7.994750 11.886838 41 42 43 44 45 41 H 0.000000 42 H 6.136513 0.000000 43 H 10.426698 7.484624 0.000000 44 H 5.529345 4.165667 9.327978 0.000000 45 H 11.602000 9.284621 2.275505 10.377799 0.000000 46 H 8.398298 7.975396 4.768187 7.616616 4.293026 47 H 13.148802 11.236028 4.712170 11.638236 2.464152 48 H 10.446135 10.204534 6.321600 9.280011 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234821039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000070 -0.000003059 -0.000001750 2 9 0.000000025 -0.000002346 -0.000000958 3 9 0.000000065 0.000001179 -0.000001078 4 8 -0.000000046 0.000001374 0.000000435 5 7 -0.000000222 -0.000001122 0.000002395 6 7 0.000000092 -0.000000187 -0.000001106 7 7 -0.000000182 0.000000197 0.000003374 8 7 -0.000000314 -0.000001212 0.000004087 9 7 -0.000000040 0.000002647 0.000001127 10 6 0.000000026 -0.000000021 -0.000000067 11 6 0.000000074 -0.000000386 -0.000001698 12 6 -0.000000050 -0.000001292 0.000001130 13 6 -0.000000013 0.000000335 -0.000000443 14 6 0.000000180 0.000000974 -0.000002820 15 6 0.000000097 -0.000001019 -0.000001421 16 6 0.000000056 -0.000000846 -0.000000762 17 6 0.000000047 0.000001842 -0.000000170 18 6 0.000000014 -0.000001109 -0.000000966 19 6 0.000000072 -0.000000617 -0.000001020 20 6 0.000000032 0.000002148 -0.000000432 21 6 -0.000000054 -0.000001944 0.000003010 22 6 0.000000077 -0.000002643 -0.000001218 23 6 0.000000071 0.000000915 -0.000000837 24 6 0.000000024 -0.000000291 -0.000000537 25 6 -0.000000307 0.000000182 0.000004383 26 6 0.000000111 -0.000001067 -0.000000629 27 6 0.000000024 0.000001280 -0.000000065 28 6 0.000000001 -0.000000309 -0.000000309 29 6 0.000000108 0.000002018 0.000000531 30 6 0.000000083 0.000001256 0.000000286 31 6 -0.000000275 0.000001939 0.000000880 32 1 0.000000146 -0.000001343 -0.000002219 33 1 -0.000000108 -0.000001338 0.000001457 34 1 -0.000000051 -0.000002484 0.000000570 35 1 0.000000165 0.000001941 -0.000002310 36 1 0.000000208 0.000001454 -0.000002983 37 1 0.000000254 0.000000660 -0.000003945 38 1 -0.000000088 0.000001492 0.000001560 39 1 0.000000017 0.000002785 0.000000123 40 1 0.000000077 -0.000001576 -0.000001339 41 1 0.000000031 0.000003320 -0.000000306 42 1 -0.000000202 -0.000003005 0.000002419 43 1 0.000000054 -0.000003579 -0.000001214 44 1 -0.000000328 0.000000997 0.000005221 45 1 0.000000052 -0.000002286 -0.000001056 46 1 -0.000000002 0.000001869 0.000000086 47 1 -0.000000012 -0.000000949 -0.000000286 48 1 -0.000000057 0.000003228 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005221 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000029 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= 2.73D-12 DEPred=-2.14D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00246 0.00316 0.00382 0.00590 0.00698 Eigenvalues --- 0.00892 0.01086 0.01252 0.01500 0.01524 Eigenvalues --- 0.01758 0.01848 0.01919 0.02095 0.02114 Eigenvalues --- 0.02150 0.02158 0.02183 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02220 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02289 0.02357 0.02507 Eigenvalues --- 0.02511 0.02715 0.02851 0.03338 0.03999 Eigenvalues --- 0.04877 0.05030 0.05225 0.05535 0.05622 Eigenvalues --- 0.05748 0.05919 0.06023 0.06646 0.06809 Eigenvalues --- 0.08005 0.08289 0.08346 0.09290 0.12752 Eigenvalues --- 0.14646 0.15706 0.15869 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16015 0.16023 Eigenvalues --- 0.16047 0.16072 0.16137 0.16472 0.17667 Eigenvalues --- 0.18312 0.20108 0.21162 0.22087 0.22301 Eigenvalues --- 0.22681 0.23016 0.23500 0.24068 0.24119 Eigenvalues --- 0.24427 0.24679 0.24870 0.25010 0.25191 Eigenvalues --- 0.25378 0.25908 0.26263 0.27497 0.28069 Eigenvalues --- 0.28582 0.29406 0.29815 0.31035 0.31691 Eigenvalues --- 0.32440 0.33119 0.33847 0.34125 0.34500 Eigenvalues --- 0.34558 0.34578 0.34797 0.35107 0.35222 Eigenvalues --- 0.35423 0.35480 0.35504 0.35606 0.35621 Eigenvalues --- 0.35678 0.35851 0.36035 0.36242 0.36580 Eigenvalues --- 0.37412 0.40247 0.40546 0.42105 0.42546 Eigenvalues --- 0.43159 0.44371 0.45485 0.45928 0.46597 Eigenvalues --- 0.46753 0.46793 0.47502 0.47547 0.47904 Eigenvalues --- 0.48482 0.48842 0.49907 0.51861 0.52907 Eigenvalues --- 0.53483 0.54002 0.56726 0.59082 0.63108 Eigenvalues --- 0.65509 0.77895 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.89360630D-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= 2.45636185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 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-0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.747004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570286 2.611286 2 9 0 -3.549741 -0.898608 1.750519 3 9 0 -6.946878 -0.979050 -1.466042 4 8 0 -0.786283 0.289471 -1.237565 5 7 0 -2.181887 2.002431 0.774019 6 7 0 1.563626 -1.046309 0.241189 7 7 0 -1.975582 2.737078 -0.338066 8 7 0 -3.800805 3.472927 0.762382 9 7 0 8.679453 0.813946 -1.719938 10 6 0 -1.504198 -0.187922 -0.127172 11 6 0 -0.870560 -1.549400 0.280170 12 6 0 -1.370796 0.828631 1.032147 13 6 0 -2.977450 -0.400222 -0.488842 14 6 0 -0.778644 -2.495192 -0.919863 15 6 0 0.492557 -1.364298 0.895632 16 6 0 -3.933674 -0.750494 0.461869 17 6 0 -3.426303 -0.253489 -1.801889 18 6 0 2.660457 -0.940686 1.072218 19 6 0 -5.271355 -0.950462 0.169964 20 6 0 -4.760417 -0.446071 -2.148543 21 6 0 -3.280120 2.444266 1.407426 22 6 0 2.404001 -1.185998 2.393538 23 6 0 -5.659032 -0.791084 -1.152002 24 6 0 3.964016 -0.574782 0.486995 25 6 0 -2.969830 3.607833 -0.299367 26 6 0 5.149493 -0.668325 1.227188 27 6 0 4.019590 -0.123363 -0.837478 28 6 0 6.364298 -0.310078 0.664829 29 6 0 5.230580 0.235827 -1.410031 30 6 0 6.406778 0.144770 -0.658319 31 6 0 7.665770 0.515528 -1.247025 32 1 0 -1.528069 -1.981983 1.042088 33 1 0 -0.323302 1.131720 1.105260 34 1 0 -1.695452 0.405610 1.982869 35 1 0 -0.109863 -2.072055 -1.669931 36 1 0 -1.764809 -2.646831 -1.364715 37 1 0 -0.385491 -3.463417 -0.602722 38 1 0 -1.011304 1.229668 -1.350467 39 1 0 -2.700293 0.009835 -2.562139 40 1 0 -5.980348 -1.217485 0.943289 41 1 0 -5.107037 -0.333138 -3.168518 42 1 0 -3.647047 1.993300 2.318987 43 1 0 3.081744 -1.154212 3.233493 44 1 0 -3.091936 4.364675 -1.060541 45 1 0 5.129129 -1.036258 2.247469 46 1 0 3.099774 -0.057472 -1.406811 47 1 0 7.281055 -0.385414 1.238678 48 1 0 5.272525 0.587685 -2.434740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431600 0.000000 3 F 8.726001 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970717 3.352701 6.050805 2.988045 0.000000 6 N 2.561569 5.333518 8.680313 3.081086 4.858764 7 N 5.886852 4.478658 6.308385 2.866062 1.348703 8 N 7.036982 4.488848 5.889290 4.818871 2.187096 9 N 9.348558 12.826929 15.730909 9.492519 11.207186 10 C 3.803963 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124655 6.347928 2.385806 3.818242 12 C 3.567375 2.871796 6.371918 2.404983 1.449933 13 C 4.983813 2.364454 4.128718 2.416087 2.828512 14 C 3.955596 4.166413 6.375273 2.802738 5.006689 15 C 1.746355 4.157869 7.814800 2.986790 4.301431 16 C 5.213870 1.352761 3.584477 3.725007 3.277925 17 C 6.213853 3.612619 3.610218 2.753720 3.643220 18 C 2.536359 6.247273 9.937057 4.327632 5.674429 19 C 6.522565 2.337692 2.341945 4.861527 4.316165 20 C 7.364256 4.107702 2.351698 4.143024 4.602755 21 C 5.811158 3.371233 5.781092 4.225913 1.342587 22 C 1.716544 5.995258 10.118207 5.053695 5.815436 23 C 7.468896 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626133 11.091681 5.127024 6.670572 25 C 7.006189 4.984610 6.182033 4.081620 2.085743 26 C 4.703887 8.718003 12.396460 6.498139 7.815845 27 C 4.970796 8.037009 11.017745 4.840136 6.750870 28 C 6.078688 9.990659 13.497242 7.423569 8.854203 29 C 6.288971 9.400535 12.238036 6.019573 7.926893 30 C 6.759035 10.296767 13.425181 7.217796 8.903239 31 C 8.193332 11.694988 14.690514 8.455081 10.162276 32 H 2.792828 2.400570 6.054756 3.302509 4.046590 33 H 3.272731 3.866328 7.412064 2.532304 2.078989 34 H 3.202520 2.278894 6.433486 3.348324 2.061013 35 H 4.394522 4.990914 6.926832 2.494252 5.183398 36 H 4.823688 3.993364 5.444777 3.097668 5.134567 37 H 3.897740 4.704091 7.068890 3.827249 5.915907 38 H 5.159528 4.537548 6.334258 0.973320 2.545755 39 H 6.413495 4.488413 4.495865 2.344382 3.920349 40 H 6.938331 2.580921 2.606896 5.831411 4.982451 41 H 8.317813 5.190555 2.588560 4.773379 5.436450 42 H 5.663648 2.948856 5.835253 4.871967 2.129250 43 H 2.453453 6.800084 11.076532 6.085739 6.612051 44 H 7.964303 5.984462 6.601545 4.685579 3.126338 45 H 4.431239 8.694175 12.634214 6.992504 8.053300 46 H 4.896678 7.408933 10.089005 3.905182 6.074138 47 H 6.782672 10.855022 14.494895 8.465766 9.770619 48 H 7.114448 9.877137 12.357461 6.183147 8.238076 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915025 12.999575 0.000000 10 C 3.206877 2.970236 4.412201 10.356032 0.000000 11 C 2.485937 4.469584 5.834606 10.039352 1.555972 12 C 3.570973 2.425989 3.601391 10.420255 1.547642 13 C 4.644539 3.296836 4.152680 11.784447 1.531779 14 C 2.988902 5.398870 6.897959 10.052170 2.545247 15 C 1.294837 4.943178 6.469116 8.866297 2.533184 16 C 5.509674 4.078870 4.236183 12.895687 2.562384 17 C 5.449965 3.631923 4.538933 12.153002 2.550188 18 C 1.380146 6.083395 7.830956 6.863176 4.398811 19 C 6.836024 4.971737 4.698919 14.188373 3.855027 20 C 6.787092 4.600606 4.975227 13.505608 3.841294 21 C 6.083263 2.198704 1.321112 12.468750 3.526656 22 C 2.314811 6.483281 7.928801 7.765421 4.756486 23 C 7.360225 5.165097 5.029877 14.439212 4.321658 24 C 2.458583 6.850399 8.760835 5.388364 5.516179 25 C 6.519621 1.322211 1.355002 12.063566 4.072528 26 C 3.738116 8.050682 9.872885 4.831490 6.807106 27 C 2.836743 6.661353 8.755080 4.834419 5.569645 28 C 4.875240 8.935578 10.846657 3.508631 7.909199 29 C 4.221013 7.702865 9.836875 3.510697 6.868954 30 C 5.067929 8.779896 10.830040 2.596129 7.935764 31 C 6.472270 9.935651 12.011090 1.157693 9.264839 32 H 3.327988 4.937066 5.916046 10.937985 2.141586 33 H 3.008475 2.718528 4.206167 9.440992 2.157512 34 H 3.970278 3.301659 3.915422 11.023438 2.200257 35 H 2.739544 5.327526 7.091264 9.251139 2.806107 36 H 4.027291 5.484971 6.791263 11.008441 2.765079 37 H 3.217709 6.406604 7.851162 10.085495 3.493784 38 H 3.787308 2.055985 4.156640 9.706704 1.936222 39 H 5.211055 3.592988 4.925096 11.439166 2.720076 40 H 7.578508 5.772226 5.175239 15.037595 4.716122 41 H 7.525454 5.219550 5.625331 13.909763 4.717131 42 H 6.380249 3.225978 2.153127 13.024838 3.915766 43 H 3.357114 7.312641 8.653686 7.729455 5.767032 44 H 7.255859 2.101734 2.149595 12.312923 4.911031 45 H 4.091219 8.449850 10.113454 5.636345 7.096452 46 H 2.460377 5.891601 8.049043 5.655991 4.780277 47 H 5.841298 9.895525 11.743989 3.485311 8.892988 48 H 4.856590 7.845443 10.043482 3.488452 7.200723 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170793 3.063853 1.393164 3.861006 4.489591 17 C 3.542058 3.664403 1.395382 3.579567 4.885486 18 C 3.669598 4.402623 5.874947 4.267586 2.215947 19 C 4.442732 4.372973 2.449243 4.874255 5.824134 20 C 4.716669 4.819874 2.436325 4.643604 6.140348 21 C 4.798547 2.529155 3.431990 6.005989 5.385182 22 C 3.914223 4.490124 6.155126 4.777222 2.434981 23 C 5.055257 5.077691 2.789881 5.174559 6.508719 24 C 4.936171 5.543193 7.011896 5.306604 3.583483 25 C 5.598201 3.471859 4.012538 6.514079 6.175616 26 C 6.157449 6.692764 8.310466 6.564304 4.720314 27 C 5.215006 5.784294 7.011189 5.353075 4.121111 28 C 7.350310 7.827086 9.413148 7.635941 5.970092 29 C 6.577821 7.063556 8.284015 6.618875 5.506846 30 C 7.530646 7.988492 9.401568 7.659510 6.298418 31 C 8.914325 9.324816 10.709415 8.971043 7.718790 32 H 1.095429 2.815028 2.635606 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178869 2.634326 34 H 2.720606 1.090055 2.898662 4.204883 3.016960 35 H 2.157481 4.159947 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699056 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724395 38 H 3.225214 2.442727 2.695305 3.756878 3.746361 39 H 3.722614 3.918786 2.131554 3.558787 4.902929 40 H 5.163315 5.044051 3.425830 5.671119 6.474745 41 H 5.596471 5.740627 3.423493 5.335345 6.995431 42 H 4.941293 2.862469 3.749828 6.234135 5.516858 43 H 4.949647 5.348150 7.151092 5.826765 3.494800 44 H 6.458196 4.454803 4.800436 7.240779 7.035363 45 H 6.334812 6.870505 8.579543 6.860194 4.840751 46 H 4.564571 5.169110 6.155712 4.606704 3.715726 47 H 8.289900 8.739056 10.402955 8.606348 6.867285 48 H 7.048076 7.497405 8.533731 6.958134 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395248 4.195111 6.845488 4.125593 4.815626 22 C 6.639815 7.243178 1.368150 7.994427 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743322 1.475005 9.248445 9.114733 25 C 4.528078 4.168423 7.366844 5.127898 4.802061 26 C 9.115722 9.104486 2.508685 10.478140 10.471450 27 C 8.083069 7.509217 2.482378 9.381935 8.883218 28 C 10.309384 10.096721 3.779163 11.663765 11.475750 29 C 9.405338 8.679551 3.761819 10.686174 10.041434 30 C 10.439409 9.907363 4.267071 11.758588 11.281671 31 C 11.792804 11.132536 5.705489 13.096801 12.495900 32 H 2.764082 3.831342 4.316127 3.979551 4.794499 33 H 4.122070 4.472016 3.633011 5.449173 5.724041 34 H 2.942729 4.213627 4.649273 4.232333 5.214205 35 H 4.573033 3.784623 4.058823 5.593227 4.949803 36 H 3.411229 2.946145 5.332218 4.186738 3.798868 37 H 4.591613 4.581286 4.295043 5.548303 5.534792 38 H 3.968105 2.869801 4.905269 5.021227 4.183405 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325574 4.698766 7.067341 3.990290 5.210465 43 H 7.553872 8.277744 2.212281 8.899494 9.537676 44 H 5.402889 4.689225 8.110828 5.874920 5.206808 45 H 9.241451 9.497654 2.735816 10.606293 10.838651 46 H 7.310379 6.540962 2.668080 8.565013 7.904668 47 H 11.247527 11.131486 4.656820 12.610490 12.508957 48 H 9.743468 8.762288 4.632232 10.969220 10.090118 21 22 23 24 25 21 C 0.000000 22 C 6.816192 0.000000 23 C 4.762079 8.816991 0.000000 24 C 7.901857 2.538137 9.764023 0.000000 25 C 2.088854 7.688343 5.225827 8.135777 0.000000 26 C 8.987718 3.027554 11.067964 1.400711 9.302651 27 C 8.057176 3.765473 9.706725 1.400391 7.941246 28 C 10.057468 4.409039 12.169335 2.421373 10.168857 29 C 9.232945 4.947553 10.940968 2.420740 8.935923 30 C 10.168135 5.206438 12.112114 2.792237 10.002121 31 C 11.427101 6.620808 13.389048 4.230672 11.116492 32 H 4.774393 4.233342 4.826709 5.696608 5.926568 33 H 3.249131 3.803901 6.104295 4.655695 3.886930 34 H 2.645453 4.416717 5.193213 5.935351 4.133627 35 H 6.318055 4.859670 5.718603 4.846715 6.505305 36 H 5.991678 5.799782 4.319030 6.367232 6.458162 37 H 6.878975 4.684600 5.937450 5.333845 7.534813 38 H 3.772101 5.614030 5.071904 5.602331 3.255197 39 H 4.692559 7.214054 3.374032 7.352007 4.258918 40 H 4.573301 8.508909 2.162246 9.975552 5.821607 41 H 5.656048 9.385070 2.140269 9.782902 5.322681 42 H 1.081180 6.835838 4.883507 8.238903 3.149780 43 H 7.533716 1.079755 9.785990 2.942346 8.472292 44 H 3.132769 8.540841 5.760225 8.750975 1.080327 45 H 9.139758 2.733144 11.313750 2.160953 9.677143 46 H 7.408216 4.024963 8.793168 2.145000 7.176419 47 H 10.934989 5.075460 13.165325 3.406411 11.108207 48 H 9.558078 5.889538 11.092581 3.405886 9.034242 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808068 6.145223 8.076327 7.524022 8.389056 33 H 5.762509 4.920384 6.855418 6.162379 7.026966 34 H 6.969768 6.394989 8.198111 7.714306 8.525846 35 H 6.166407 4.641418 7.104254 5.823590 6.957318 36 H 7.644607 6.332862 8.698382 7.566190 8.664113 37 H 6.465072 5.533156 7.557108 6.773213 7.691360 38 H 6.942773 5.234859 7.799471 6.320789 7.528878 39 H 8.742885 6.938950 9.627174 8.017304 9.304917 40 H 11.146997 10.216017 12.381083 11.547083 12.564305 41 H 11.163825 9.421947 12.094901 10.501539 11.793957 42 H 9.255020 8.556919 10.405231 9.788082 10.647103 43 H 2.921803 4.302908 4.252736 5.302078 5.281043 44 H 9.924008 8.412255 10.688806 9.296978 10.401680 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350941 3.339251 0.000000 34 H 9.903372 2.571709 1.783319 0.000000 35 H 8.205785 3.061775 4.243986 4.689975 0.000000 36 H 9.947371 2.508141 4.738793 4.530842 1.778305 37 H 9.003884 2.491090 4.902688 4.834320 1.775048 38 H 8.707026 4.038077 2.552163 3.501180 3.437445 39 H 10.461382 4.281576 4.512042 4.671557 3.441022 40 H 13.929011 4.518518 6.127574 4.698457 6.482423 41 H 12.944380 5.766880 6.579902 6.222657 5.499214 42 H 11.953246 4.682244 3.641804 2.538199 6.704495 43 H 6.623924 5.170865 4.620520 5.178679 5.922192 44 H 11.427114 6.866352 4.775775 5.185239 7.120085 45 H 4.588473 6.831224 5.977773 6.980251 6.623136 46 H 4.604583 5.578331 4.409323 5.890549 3.798624 47 H 2.671783 8.954795 7.755369 9.041970 8.119756 48 H 2.672732 8.058511 6.643858 8.252341 6.052210 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060527 4.610977 2.410151 0.000000 40 H 5.014049 6.223888 5.995104 4.955109 0.000000 41 H 4.447176 6.218920 4.745810 2.505543 4.295545 42 H 6.216373 6.996420 4.582048 5.353118 4.200711 43 H 6.845473 5.663099 6.591556 8.268997 9.347221 44 H 7.142478 8.295388 3.773772 4.623074 6.596876 45 H 7.947842 6.665262 7.468901 9.248053 11.187234 46 H 5.510963 4.939038 4.308232 5.914397 9.450778 47 H 9.680874 8.464088 8.836027 10.687832 13.290764 48 H 7.818639 7.195892 6.408923 7.994746 11.886836 41 42 43 44 45 41 H 0.000000 42 H 6.136497 0.000000 43 H 10.426699 7.484636 0.000000 44 H 5.529344 4.165667 9.327978 0.000000 45 H 11.601999 9.284643 2.275509 10.377809 0.000000 46 H 8.398295 7.975389 4.768185 7.616597 4.293026 47 H 13.148800 11.236048 4.712171 11.638243 2.464152 48 H 10.446131 10.204530 6.321598 9.279993 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235133637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2833 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000071 -0.000003114 -0.000001689 2 9 0.000000023 -0.000002345 -0.000000942 3 9 0.000000096 0.000001186 -0.000001064 4 8 -0.000000023 0.000001362 0.000000455 5 7 -0.000000184 -0.000001222 0.000002403 6 7 0.000000156 -0.000000171 -0.000001108 7 7 -0.000000278 0.000000120 0.000003175 8 7 -0.000000183 -0.000001175 0.000004088 9 7 -0.000000029 0.000002652 0.000001124 10 6 0.000000059 -0.000000024 -0.000000086 11 6 0.000000055 -0.000000392 -0.000001712 12 6 -0.000000030 -0.000001356 0.000001125 13 6 0.000000038 0.000000382 -0.000000423 14 6 0.000000192 0.000000986 -0.000002813 15 6 0.000000124 -0.000000996 -0.000001451 16 6 0.000000005 -0.000000855 -0.000000724 17 6 -0.000000003 0.000001831 -0.000000227 18 6 0.000000008 -0.000001132 -0.000001023 19 6 0.000000054 -0.000000605 -0.000001035 20 6 0.000000038 0.000002140 -0.000000396 21 6 -0.000000114 -0.000001777 0.000003073 22 6 0.000000082 -0.000002599 -0.000001255 23 6 0.000000066 0.000000917 -0.000000869 24 6 -0.000000018 -0.000000280 -0.000000544 25 6 -0.000000396 0.000000222 0.000004477 26 6 0.000000012 -0.000001043 -0.000000600 27 6 -0.000000044 0.000001181 0.000000017 28 6 -0.000000004 -0.000000312 -0.000000090 29 6 -0.000000073 0.000001972 0.000000412 30 6 0.000000007 0.000001229 0.000000328 31 6 0.000000029 0.000002026 0.000000745 32 1 0.000000131 -0.000001343 -0.000002223 33 1 -0.000000097 -0.000001320 0.000001455 34 1 -0.000000055 -0.000002500 0.000000580 35 1 0.000000168 0.000001945 -0.000002310 36 1 0.000000203 0.000001458 -0.000002979 37 1 0.000000257 0.000000659 -0.000003941 38 1 -0.000000116 0.000001503 0.000001558 39 1 0.000000029 0.000002767 0.000000120 40 1 0.000000077 -0.000001566 -0.000001342 41 1 0.000000038 0.000003310 -0.000000297 42 1 -0.000000168 -0.000003005 0.000002440 43 1 0.000000037 -0.000003577 -0.000001212 44 1 -0.000000314 0.000000962 0.000005223 45 1 0.000000053 -0.000002218 -0.000001064 46 1 0.000000020 0.000001811 0.000000077 47 1 0.000000029 -0.000000886 -0.000000266 48 1 -0.000000027 0.000003187 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005223 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000085 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= -2.73D-12 DEPred=-1.75D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00289 0.00412 0.00623 0.00712 Eigenvalues --- 0.00912 0.01089 0.01266 0.01502 0.01526 Eigenvalues --- 0.01767 0.01854 0.01923 0.02096 0.02115 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02206 0.02215 0.02220 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02292 0.02360 0.02510 Eigenvalues --- 0.02513 0.02711 0.02867 0.03380 0.03998 Eigenvalues --- 0.04874 0.05079 0.05308 0.05543 0.05623 Eigenvalues --- 0.05750 0.05913 0.06064 0.06706 0.06870 Eigenvalues --- 0.07993 0.08307 0.08368 0.09300 0.12756 Eigenvalues --- 0.14651 0.15728 0.15903 0.15997 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16014 0.16023 Eigenvalues --- 0.16054 0.16085 0.16140 0.16463 0.17615 Eigenvalues --- 0.18328 0.20149 0.21210 0.22091 0.22306 Eigenvalues --- 0.22681 0.23099 0.23509 0.24064 0.24120 Eigenvalues --- 0.24403 0.24643 0.24885 0.25006 0.25243 Eigenvalues --- 0.25432 0.25904 0.26308 0.27515 0.28238 Eigenvalues --- 0.28661 0.29423 0.29977 0.31099 0.31694 Eigenvalues --- 0.32184 0.33239 0.33921 0.34135 0.34503 Eigenvalues --- 0.34553 0.34578 0.34787 0.35120 0.35240 Eigenvalues --- 0.35464 0.35482 0.35506 0.35605 0.35627 Eigenvalues --- 0.35678 0.35864 0.36055 0.36238 0.36601 Eigenvalues --- 0.37450 0.40292 0.40549 0.42142 0.42550 Eigenvalues --- 0.43158 0.44405 0.45496 0.45963 0.46630 Eigenvalues --- 0.46766 0.46828 0.47512 0.47549 0.47903 Eigenvalues --- 0.48484 0.49508 0.49905 0.51898 0.52913 Eigenvalues --- 0.53513 0.54021 0.56701 0.59119 0.62848 Eigenvalues --- 0.65674 0.77904 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.57396694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12428 0.87572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 -0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 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-0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00000 -0.00000 -0.00000 0.02355 D103 0.00880 0.00000 -0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.602236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570289 2.611283 2 9 0 -3.549741 -0.898606 1.750519 3 9 0 -6.946878 -0.979049 -1.466041 4 8 0 -0.786283 0.289472 -1.237567 5 7 0 -2.181886 2.002430 0.774020 6 7 0 1.563626 -1.046309 0.241187 7 7 0 -1.975586 2.737076 -0.338066 8 7 0 -3.800801 3.472929 0.762391 9 7 0 8.679454 0.813947 -1.719936 10 6 0 -1.504198 -0.187922 -0.127174 11 6 0 -0.870560 -1.549401 0.280167 12 6 0 -1.370795 0.828630 1.032146 13 6 0 -2.977450 -0.400222 -0.488843 14 6 0 -0.778644 -2.495191 -0.919867 15 6 0 0.492556 -1.364300 0.895630 16 6 0 -3.933674 -0.750493 0.461869 17 6 0 -3.426304 -0.253490 -1.801890 18 6 0 2.660456 -0.940687 1.072217 19 6 0 -5.271356 -0.950460 0.169964 20 6 0 -4.760418 -0.446072 -2.148544 21 6 0 -3.280114 2.444268 1.407433 22 6 0 2.404000 -1.186000 2.393537 23 6 0 -5.659033 -0.791083 -1.152002 24 6 0 3.964016 -0.574783 0.486995 25 6 0 -2.969832 3.607833 -0.299362 26 6 0 5.149491 -0.668315 1.227192 27 6 0 4.019592 -0.123373 -0.837481 28 6 0 6.364297 -0.310068 0.664834 29 6 0 5.230582 0.235818 -1.410034 30 6 0 6.406778 0.144770 -0.658318 31 6 0 7.665770 0.515528 -1.247023 32 1 0 -1.528070 -1.981984 1.042084 33 1 0 -0.323301 1.131719 1.105257 34 1 0 -1.695449 0.405608 1.982868 35 1 0 -0.109862 -2.072054 -1.669934 36 1 0 -1.764808 -2.646829 -1.364720 37 1 0 -0.385491 -3.463417 -0.602727 38 1 0 -1.011306 1.229668 -1.350469 39 1 0 -2.700294 0.009833 -2.562141 40 1 0 -5.980348 -1.217482 0.943290 41 1 0 -5.107038 -0.333140 -3.168519 42 1 0 -3.647038 1.993302 2.318996 43 1 0 3.081742 -1.154215 3.233493 44 1 0 -3.091940 4.364674 -1.060536 45 1 0 5.129125 -1.036240 2.247476 46 1 0 3.099777 -0.057489 -1.406817 47 1 0 7.281052 -0.385396 1.238686 48 1 0 5.272528 0.587668 -2.434745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970716 3.352699 6.050805 2.988045 0.000000 6 N 2.561570 5.333518 8.680313 3.081087 4.858764 7 N 5.886853 4.478653 6.308380 2.866061 1.348703 8 N 7.036980 4.488847 5.889296 4.818874 2.187096 9 N 9.348558 12.826928 15.730911 9.492520 11.207185 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347928 2.385806 3.818242 12 C 3.567374 2.871795 6.371918 2.404983 1.449933 13 C 4.983812 2.364454 4.128718 2.416087 2.828512 14 C 3.955596 4.166416 6.375273 2.802738 5.006690 15 C 1.746355 4.157869 7.814800 2.986791 4.301430 16 C 5.213869 1.352761 3.584477 3.725007 3.277924 17 C 6.213852 3.612619 3.610218 2.753720 3.643221 18 C 2.536359 6.247272 9.937057 4.327633 5.674428 19 C 6.522564 2.337691 2.341945 4.861527 4.316164 20 C 7.364255 4.107702 2.351698 4.143024 4.602756 21 C 5.811155 3.371233 5.781099 4.225916 1.342587 22 C 1.716544 5.995256 10.118206 5.053696 5.815434 23 C 7.468895 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626132 11.091681 5.127025 6.670571 25 C 7.006189 4.984606 6.182032 4.081622 2.085743 26 C 4.703887 8.718001 12.396460 6.498139 7.815839 27 C 4.970797 8.037010 11.017746 4.840139 6.750874 28 C 6.078688 9.990657 13.497242 7.423569 8.854197 29 C 6.288971 9.400536 12.238038 6.019575 7.926896 30 C 6.759035 10.296766 13.425182 7.217797 8.903238 31 C 8.193332 11.694987 14.690515 8.455082 10.162275 32 H 2.792828 2.400571 6.054755 3.302509 4.046590 33 H 3.272731 3.866328 7.412064 2.532303 2.078989 34 H 3.202517 2.278894 6.433487 3.348324 2.061013 35 H 4.394521 4.990917 6.926834 2.494252 5.183398 36 H 4.823688 3.993368 5.444778 3.097667 5.134567 37 H 3.897740 4.704094 7.068890 3.827248 5.915907 38 H 5.159530 4.537546 6.334256 0.973320 2.545756 39 H 6.413494 4.488413 4.495865 2.344382 3.920352 40 H 6.938329 2.580921 2.606896 5.831411 4.982450 41 H 8.317812 5.190555 2.588559 4.773379 5.436452 42 H 5.663643 2.948858 5.835266 4.871970 2.129250 43 H 2.453453 6.800082 11.076530 6.085740 6.612049 44 H 7.964303 5.984457 6.601542 4.685581 3.126338 45 H 4.431239 8.694172 12.634213 6.992503 8.053290 46 H 4.896679 7.408936 10.089007 3.905187 6.074148 47 H 6.782672 10.855019 14.494895 8.465765 9.770611 48 H 7.114448 9.877139 12.357463 6.183151 8.238083 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915029 12.999573 0.000000 10 C 3.206878 2.970235 4.412204 10.356032 0.000000 11 C 2.485937 4.469584 5.834608 10.039352 1.555972 12 C 3.570972 2.425989 3.601391 10.420253 1.547642 13 C 4.644539 3.296832 4.152684 11.784448 1.531779 14 C 2.988902 5.398868 6.897962 10.052169 2.545247 15 C 1.294837 4.943179 6.469116 8.866297 2.533184 16 C 5.509674 4.078865 4.236184 12.895687 2.562384 17 C 5.449965 3.631920 4.538940 12.153004 2.550188 18 C 1.380146 6.083397 7.830954 6.863176 4.398811 19 C 6.836024 4.971732 4.698922 14.188373 3.855027 20 C 6.787092 4.600603 4.975236 13.505609 3.841294 21 C 6.083262 2.198704 1.321112 12.468747 3.526659 22 C 2.314811 6.483283 7.928797 7.765421 4.756486 23 C 7.360225 5.165093 5.029883 14.439213 4.321658 24 C 2.458583 6.850401 8.760833 5.388364 5.516179 25 C 6.519622 1.322211 1.355001 12.063569 4.072528 26 C 3.738116 8.050680 9.872876 4.831490 6.807104 27 C 2.836742 6.661361 8.755086 4.834419 5.569646 28 C 4.875240 8.935577 10.846649 3.508631 7.909198 29 C 4.221013 7.702873 9.836880 3.510697 6.868955 30 C 5.067929 8.779899 10.830038 2.596129 7.935764 31 C 6.472270 9.935654 12.011088 1.157693 9.264838 32 H 3.327988 4.937065 5.916047 10.937985 2.141586 33 H 3.008474 2.718529 4.206166 9.440989 2.157512 34 H 3.970275 3.301659 3.915422 11.023434 2.200257 35 H 2.739544 5.327525 7.091268 9.251139 2.806107 36 H 4.027291 5.484969 6.791267 11.008440 2.765079 37 H 3.217709 6.406603 7.851165 10.085495 3.493784 38 H 3.787310 2.055985 4.156643 9.706707 1.936222 39 H 5.211055 3.592988 4.925105 11.439168 2.720076 40 H 7.578508 5.772220 5.175240 15.037595 4.716122 41 H 7.525455 5.219548 5.625341 13.909765 4.717131 42 H 6.380246 3.225978 2.153127 13.024832 3.915769 43 H 3.357114 7.312643 8.653682 7.729456 5.767031 44 H 7.255862 2.101734 2.149595 12.312928 4.911031 45 H 4.091220 8.449844 10.113440 5.636345 7.096449 46 H 2.460375 5.891615 8.049055 5.655991 4.780281 47 H 5.841299 9.895520 11.743978 3.485311 8.892986 48 H 4.856589 7.845455 10.043491 3.488452 7.200725 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488150 0.000000 16 C 3.170794 3.063853 1.393164 3.861008 4.489590 17 C 3.542057 3.664404 1.395382 3.579566 4.885486 18 C 3.669598 4.402621 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874257 5.824134 20 C 4.716668 4.819875 2.436325 4.643604 6.140347 21 C 4.798549 2.529156 3.431995 6.005992 5.385181 22 C 3.914223 4.490122 6.155125 4.777222 2.434981 23 C 5.055257 5.077692 2.789881 5.174559 6.508719 24 C 4.936171 5.543190 7.011896 5.306604 3.583483 25 C 5.598201 3.471859 4.012538 6.514080 6.175617 26 C 6.157450 6.692759 8.310465 6.564307 4.720315 27 C 5.215005 5.784296 7.011190 5.353072 4.121111 28 C 7.350311 7.827081 9.413147 7.635944 5.970093 29 C 6.577820 7.063557 8.284016 6.618872 5.506845 30 C 7.530646 7.988490 9.401568 7.659510 6.298418 31 C 8.914325 9.324814 10.709416 8.971042 7.718790 32 H 1.095429 2.815028 2.635605 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634326 34 H 2.720605 1.090055 2.898662 4.204883 3.016957 35 H 2.157481 4.159947 3.523218 1.090374 2.728725 36 H 2.170180 4.240169 2.699057 1.092432 3.442347 37 H 2.162926 4.697371 4.014273 1.092066 2.724395 38 H 3.225215 2.442728 2.695304 3.756877 3.746363 39 H 3.722613 3.918787 2.131554 3.558784 4.902928 40 H 5.163316 5.044051 3.425830 5.671121 6.474744 41 H 5.596469 5.740628 3.423493 5.335344 6.995431 42 H 4.941295 2.862468 3.749835 6.234139 5.516856 43 H 4.949646 5.348148 7.151091 5.826765 3.494799 44 H 6.458196 4.454803 4.800435 7.240779 7.035364 45 H 6.334814 6.870497 8.579541 6.860200 4.840753 46 H 4.564569 5.169116 6.155715 4.606697 3.715725 47 H 8.289901 8.739049 10.402954 8.606352 6.867286 48 H 7.048074 7.497409 8.533733 6.958129 6.144079 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395251 4.195119 6.845485 4.125597 4.815634 22 C 6.639813 7.243178 1.368150 7.994426 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743322 1.475005 9.248444 9.114733 25 C 4.528075 4.168425 7.366845 5.127896 4.802063 26 C 9.115721 9.104486 2.508685 10.478138 10.471450 27 C 8.083070 7.509219 2.482378 9.381936 8.883219 28 C 10.309383 10.096721 3.779164 11.663765 11.475751 29 C 9.405339 8.679553 3.761819 10.686175 10.041436 30 C 10.439409 9.907364 4.267071 11.758588 11.281672 31 C 11.792804 11.132537 5.705490 13.096801 12.495902 32 H 2.764083 3.831340 4.316127 3.979551 4.794497 33 H 4.122070 4.472017 3.633009 5.449173 5.724041 34 H 2.942730 4.213628 4.649269 4.232334 5.214207 35 H 4.573035 3.784623 4.058823 5.593230 4.949803 36 H 3.411231 2.946143 5.332218 4.186741 3.798867 37 H 4.591615 4.581284 4.295043 5.548304 5.534791 38 H 3.968103 2.869800 4.905271 5.021225 4.183403 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325582 4.698776 7.067335 3.990299 5.210477 43 H 7.553870 8.277744 2.212281 8.899492 9.537675 44 H 5.402885 4.689226 8.110830 5.874916 5.206808 45 H 9.241449 9.497654 2.735817 10.606292 10.838651 46 H 7.310381 6.540965 2.668080 8.565015 7.904670 47 H 11.247525 11.131486 4.656820 12.610488 12.508957 48 H 9.743470 8.762290 4.632232 10.969222 10.090120 21 22 23 24 25 21 C 0.000000 22 C 6.816187 0.000000 23 C 4.762086 8.816989 0.000000 24 C 7.901854 2.538137 9.764024 0.000000 25 C 2.088854 7.688343 5.225826 8.135777 0.000000 26 C 8.987709 3.027554 11.067964 1.400711 9.302646 27 C 8.057179 3.765474 9.706726 1.400391 7.941254 28 C 10.057459 4.409039 12.169335 2.421373 10.168853 29 C 9.232947 4.947553 10.940969 2.420740 8.935931 30 C 10.168132 5.206439 12.112115 2.792237 10.002123 31 C 11.427098 6.620809 13.389049 4.230672 11.116495 32 H 4.774395 4.233342 4.826708 5.696608 5.926568 33 H 3.249130 3.803900 6.104296 4.655693 3.886930 34 H 2.645453 4.416713 5.193214 5.935347 4.133627 35 H 6.318058 4.859670 5.718604 4.846715 6.505307 36 H 5.991683 5.799783 4.319031 6.367232 6.458163 37 H 6.878977 4.684600 5.937450 5.333845 7.534814 38 H 3.772104 5.614032 5.071902 5.602334 3.255199 39 H 4.692567 7.214054 3.374032 7.352008 4.258923 40 H 4.573304 8.508907 2.162246 9.975552 5.821603 41 H 5.656057 9.385070 2.140269 9.782903 5.322685 42 H 1.081180 6.835830 4.883519 8.238897 3.149780 43 H 7.533710 1.079755 9.785989 2.942346 8.472291 44 H 3.132769 8.540842 5.760223 8.750977 1.080327 45 H 9.139744 2.733143 11.313749 2.160953 9.677133 46 H 7.408225 4.024964 8.793170 2.145000 7.176433 47 H 10.934977 5.075460 13.165325 3.406411 11.108200 48 H 9.558085 5.889538 11.092583 3.405886 9.034255 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808069 6.145221 8.076328 7.524021 8.389056 33 H 5.762503 4.920386 6.855412 6.162381 7.026964 34 H 6.969761 6.394989 8.198104 7.714306 8.525842 35 H 6.166410 4.641414 7.104257 5.823586 6.957318 36 H 7.644610 6.332858 8.698384 7.566187 8.664113 37 H 6.465077 5.533151 7.557112 6.773208 7.691360 38 H 6.942773 5.234865 7.799471 6.320795 7.528881 39 H 8.742886 6.938952 9.627175 8.017306 9.304918 40 H 11.146995 10.216018 12.381082 11.547084 12.564305 41 H 11.163826 9.421949 12.094902 10.501541 11.793959 42 H 9.255007 8.556919 10.405219 9.788082 10.647097 43 H 2.921802 4.302909 4.252735 5.302079 5.281043 44 H 9.924005 8.412265 10.688804 9.296988 10.401684 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350938 3.339252 0.000000 34 H 9.903369 2.571709 1.783319 0.000000 35 H 8.205784 3.061775 4.243984 4.689975 0.000000 36 H 9.947370 2.508141 4.738793 4.530842 1.778305 37 H 9.003884 2.491090 4.902688 4.834320 1.775048 38 H 8.707029 4.038077 2.552164 3.501180 3.437445 39 H 10.461384 4.281574 4.512043 4.671558 3.441020 40 H 13.929011 4.518518 6.127574 4.698458 6.482426 41 H 12.944382 5.766877 6.579902 6.222658 5.499214 42 H 11.953239 4.682247 3.641801 2.538199 6.704499 43 H 6.623925 5.170864 4.620519 5.178674 5.922192 44 H 11.427119 6.866351 4.775776 5.185239 7.120086 45 H 4.588472 6.831226 5.977764 6.980241 6.623142 46 H 4.604583 5.578329 4.409330 5.890553 3.798616 47 H 2.671783 8.954796 7.755361 9.041962 8.119760 48 H 2.672732 8.058510 6.643862 8.252343 6.052204 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949076 4.793309 0.000000 39 H 3.060523 4.610974 2.410150 0.000000 40 H 5.014052 6.223891 5.995103 4.955109 0.000000 41 H 4.447174 6.218918 4.745808 2.505543 4.295545 42 H 6.216380 6.996423 4.582051 5.353127 4.200719 43 H 6.845474 5.663099 6.591559 8.268997 9.347219 44 H 7.142478 8.295389 3.773773 4.623078 6.596870 45 H 7.947848 6.665271 7.468899 9.248053 11.187231 46 H 5.510956 4.939028 4.308242 5.914399 9.450780 47 H 9.680878 8.464094 8.836027 10.687832 13.290762 48 H 7.818633 7.195885 6.408930 7.994749 11.886838 41 42 43 44 45 41 H 0.000000 42 H 6.136510 0.000000 43 H 10.426698 7.484627 0.000000 44 H 5.529346 4.165667 9.327978 0.000000 45 H 11.602000 9.284626 2.275506 10.377801 0.000000 46 H 8.398297 7.975395 4.768187 7.616613 4.293026 47 H 13.148801 11.236032 4.712170 11.638237 2.464152 48 H 10.446134 10.204534 6.321600 9.280009 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234691419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2830 2530. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000003068 -0.000001690 2 9 0.000000046 -0.000002351 -0.000000907 3 9 0.000000105 0.000001185 -0.000001064 4 8 -0.000000028 0.000001335 0.000000441 5 7 -0.000000192 -0.000001211 0.000002511 6 7 0.000000150 -0.000000183 -0.000001069 7 7 -0.000000107 0.000000297 0.000003187 8 7 -0.000000160 -0.000001292 0.000004090 9 7 -0.000000070 0.000002638 0.000001140 10 6 0.000000074 -0.000000017 -0.000000111 11 6 0.000000075 -0.000000400 -0.000001719 12 6 -0.000000031 -0.000001376 0.000001089 13 6 0.000000066 0.000000368 -0.000000413 14 6 0.000000183 0.000000988 -0.000002817 15 6 0.000000133 -0.000000998 -0.000001461 16 6 -0.000000016 -0.000000865 -0.000000725 17 6 -0.000000031 0.000001843 -0.000000276 18 6 -0.000000001 -0.000001101 -0.000001027 19 6 0.000000024 -0.000000615 -0.000001063 20 6 0.000000020 0.000002141 -0.000000395 21 6 -0.000000283 -0.000001766 0.000002983 22 6 0.000000099 -0.000002626 -0.000001263 23 6 0.000000080 0.000000921 -0.000000863 24 6 0.000000030 -0.000000297 -0.000000513 25 6 -0.000000437 0.000000169 0.000004475 26 6 -0.000000026 -0.000001091 -0.000000638 27 6 -0.000000056 0.000001240 0.000000046 28 6 -0.000000041 -0.000000420 -0.000000002 29 6 -0.000000179 0.000002033 0.000000375 30 6 -0.000000062 0.000001215 0.000000355 31 6 0.000000223 0.000002087 0.000000649 32 1 0.000000122 -0.000001354 -0.000002200 33 1 -0.000000074 -0.000001320 0.000001453 34 1 -0.000000071 -0.000002493 0.000000608 35 1 0.000000164 0.000001942 -0.000002308 36 1 0.000000196 0.000001453 -0.000002987 37 1 0.000000254 0.000000662 -0.000003942 38 1 -0.000000105 0.000001520 0.000001574 39 1 0.000000031 0.000002787 0.000000127 40 1 0.000000086 -0.000001573 -0.000001335 41 1 0.000000044 0.000003318 -0.000000289 42 1 -0.000000173 -0.000003019 0.000002421 43 1 0.000000047 -0.000003581 -0.000001215 44 1 -0.000000304 0.000000966 0.000005233 45 1 0.000000068 -0.000002275 -0.000001078 46 1 0.000000026 0.000001870 0.000000083 47 1 0.000000067 -0.000000941 -0.000000273 48 1 -0.000000021 0.000003254 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001488 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 0.000000036 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= 8.64D-12 DEPred=-1.60D-11 R=-5.39D-01 Trust test=-5.39D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00247 0.00318 0.00381 0.00586 0.00692 Eigenvalues --- 0.00888 0.01086 0.01250 0.01498 0.01525 Eigenvalues --- 0.01759 0.01848 0.01919 0.02095 0.02114 Eigenvalues --- 0.02150 0.02158 0.02183 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02220 0.02238 0.02267 Eigenvalues --- 0.02273 0.02281 0.02290 0.02357 0.02507 Eigenvalues --- 0.02510 0.02717 0.02850 0.03347 0.03999 Eigenvalues --- 0.04876 0.05059 0.05221 0.05537 0.05622 Eigenvalues --- 0.05748 0.05919 0.06039 0.06640 0.06788 Eigenvalues --- 0.08004 0.08279 0.08346 0.09289 0.12753 Eigenvalues --- 0.14651 0.15704 0.15881 0.15991 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16014 0.16025 Eigenvalues --- 0.16053 0.16072 0.16138 0.16467 0.17663 Eigenvalues --- 0.18312 0.20114 0.21161 0.22086 0.22295 Eigenvalues --- 0.22679 0.23010 0.23501 0.24064 0.24120 Eigenvalues --- 0.24429 0.24681 0.24872 0.25010 0.25192 Eigenvalues --- 0.25377 0.25905 0.26281 0.27499 0.28016 Eigenvalues --- 0.28581 0.29395 0.29811 0.31007 0.31693 Eigenvalues --- 0.32559 0.33139 0.33847 0.34128 0.34498 Eigenvalues --- 0.34555 0.34577 0.34793 0.35115 0.35222 Eigenvalues --- 0.35410 0.35480 0.35504 0.35604 0.35626 Eigenvalues --- 0.35681 0.35847 0.36033 0.36241 0.36604 Eigenvalues --- 0.37420 0.40266 0.40538 0.42156 0.42543 Eigenvalues --- 0.43160 0.44368 0.45486 0.45888 0.46591 Eigenvalues --- 0.46693 0.46799 0.47495 0.47538 0.47897 Eigenvalues --- 0.48473 0.48738 0.49908 0.51838 0.52882 Eigenvalues --- 0.53490 0.54003 0.56741 0.59070 0.63207 Eigenvalues --- 0.65510 0.77646 1.29712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.68180951D-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= 2.46735244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 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2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 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3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.667234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745257 -1.570286 2.611286 2 9 0 -3.549741 -0.898607 1.750520 3 9 0 -6.946878 -0.979049 -1.466041 4 8 0 -0.786283 0.289471 -1.237565 5 7 0 -2.181886 2.002431 0.774018 6 7 0 1.563626 -1.046309 0.241189 7 7 0 -1.975581 2.737078 -0.338067 8 7 0 -3.800805 3.472927 0.762381 9 7 0 8.679453 0.813947 -1.719938 10 6 0 -1.504198 -0.187922 -0.127172 11 6 0 -0.870560 -1.549401 0.280170 12 6 0 -1.370796 0.828631 1.032147 13 6 0 -2.977450 -0.400222 -0.488842 14 6 0 -0.778644 -2.495192 -0.919863 15 6 0 0.492557 -1.364299 0.895632 16 6 0 -3.933674 -0.750494 0.461870 17 6 0 -3.426303 -0.253490 -1.801889 18 6 0 2.660456 -0.940686 1.072218 19 6 0 -5.271356 -0.950462 0.169964 20 6 0 -4.760417 -0.446072 -2.148543 21 6 0 -3.280119 2.444266 1.407426 22 6 0 2.404001 -1.185998 2.393538 23 6 0 -5.659032 -0.791084 -1.152002 24 6 0 3.964016 -0.574782 0.486995 25 6 0 -2.969830 3.607833 -0.299368 26 6 0 5.149493 -0.668327 1.227188 27 6 0 4.019590 -0.123361 -0.837477 28 6 0 6.364299 -0.310079 0.664829 29 6 0 5.230579 0.235829 -1.410031 30 6 0 6.406778 0.144770 -0.658319 31 6 0 7.665770 0.515529 -1.247025 32 1 0 -1.528069 -1.981983 1.042088 33 1 0 -0.323302 1.131719 1.105259 34 1 0 -1.695452 0.405610 1.982869 35 1 0 -0.109863 -2.072056 -1.669931 36 1 0 -1.764809 -2.646831 -1.364715 37 1 0 -0.385490 -3.463417 -0.602721 38 1 0 -1.011304 1.229668 -1.350467 39 1 0 -2.700293 0.009834 -2.562139 40 1 0 -5.980348 -1.217484 0.943290 41 1 0 -5.107037 -0.333139 -3.168518 42 1 0 -3.647047 1.993300 2.318986 43 1 0 3.081744 -1.154211 3.233494 44 1 0 -3.091936 4.364674 -1.060542 45 1 0 5.129129 -1.036261 2.247469 46 1 0 3.099773 -0.057469 -1.406810 47 1 0 7.281056 -0.385417 1.238678 48 1 0 5.272524 0.587689 -2.434739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431600 0.000000 3 F 8.726001 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970717 3.352701 6.050804 2.988045 0.000000 6 N 2.561570 5.333518 8.680313 3.081086 4.858764 7 N 5.886852 4.478658 6.308385 2.866062 1.348703 8 N 7.036982 4.488848 5.889289 4.818871 2.187096 9 N 9.348558 12.826929 15.730910 9.492519 11.207186 10 C 3.803963 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124655 6.347928 2.385806 3.818242 12 C 3.567375 2.871796 6.371918 2.404983 1.449933 13 C 4.983813 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166414 6.375273 2.802738 5.006689 15 C 1.746355 4.157869 7.814800 2.986790 4.301431 16 C 5.213870 1.352761 3.584477 3.725007 3.277925 17 C 6.213853 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247273 9.937057 4.327632 5.674429 19 C 6.522565 2.337692 2.341945 4.861527 4.316165 20 C 7.364256 4.107702 2.351698 4.143024 4.602755 21 C 5.811159 3.371233 5.781092 4.225913 1.342587 22 C 1.716544 5.995258 10.118207 5.053695 5.815436 23 C 7.468896 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626133 11.091681 5.127024 6.670572 25 C 7.006189 4.984610 6.182032 4.081620 2.085743 26 C 4.703887 8.718003 12.396460 6.498140 7.815845 27 C 4.970796 8.037009 11.017745 4.840136 6.750868 28 C 6.078688 9.990659 13.497242 7.423569 8.854203 29 C 6.288971 9.400535 12.238036 6.019572 7.926891 30 C 6.759035 10.296767 13.425182 7.217796 8.903238 31 C 8.193332 11.694988 14.690515 8.455081 10.162275 32 H 2.792828 2.400570 6.054756 3.302509 4.046590 33 H 3.272731 3.866329 7.412064 2.532304 2.078989 34 H 3.202520 2.278894 6.433485 3.348324 2.061013 35 H 4.394522 4.990915 6.926832 2.494252 5.183398 36 H 4.823688 3.993365 5.444778 3.097669 5.134567 37 H 3.897740 4.704092 7.068890 3.827249 5.915907 38 H 5.159528 4.537548 6.334258 0.973320 2.545754 39 H 6.413495 4.488413 4.495865 2.344382 3.920349 40 H 6.938331 2.580921 2.606896 5.831411 4.982451 41 H 8.317813 5.190555 2.588559 4.773379 5.436450 42 H 5.663648 2.948855 5.835253 4.871967 2.129250 43 H 2.453453 6.800084 11.076532 6.085739 6.612051 44 H 7.964303 5.984462 6.601544 4.685579 3.126338 45 H 4.431239 8.694176 12.634214 6.992504 8.053301 46 H 4.896678 7.408933 10.089005 3.905182 6.074136 47 H 6.782672 10.855022 14.494895 8.465767 9.770619 48 H 7.114448 9.877137 12.357461 6.183147 8.238074 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915025 12.999574 0.000000 10 C 3.206877 2.970236 4.412201 10.356032 0.000000 11 C 2.485937 4.469585 5.834606 10.039353 1.555972 12 C 3.570973 2.425989 3.601391 10.420255 1.547642 13 C 4.644539 3.296836 4.152680 11.784448 1.531779 14 C 2.988902 5.398870 6.897959 10.052170 2.545247 15 C 1.294837 4.943178 6.469116 8.866298 2.533184 16 C 5.509674 4.078870 4.236182 12.895687 2.562384 17 C 5.449965 3.631923 4.538933 12.153003 2.550188 18 C 1.380146 6.083395 7.830956 6.863177 4.398811 19 C 6.836024 4.971737 4.698919 14.188373 3.855027 20 C 6.787092 4.600606 4.975227 13.505609 3.841294 21 C 6.083263 2.198705 1.321112 12.468750 3.526656 22 C 2.314811 6.483281 7.928800 7.765421 4.756486 23 C 7.360225 5.165097 5.029877 14.439212 4.321658 24 C 2.458583 6.850398 8.760835 5.388365 5.516179 25 C 6.519621 1.322211 1.355001 12.063566 4.072528 26 C 3.738116 8.050682 9.872885 4.831491 6.807106 27 C 2.836743 6.661351 8.755079 4.834420 5.569644 28 C 4.875240 8.935579 10.846657 3.508631 7.909199 29 C 4.221013 7.702863 9.836873 3.510697 6.868953 30 C 5.067929 8.779896 10.830040 2.596129 7.935763 31 C 6.472271 9.935651 12.011089 1.157693 9.264839 32 H 3.327988 4.937067 5.916046 10.937986 2.141586 33 H 3.008475 2.718528 4.206167 9.440992 2.157512 34 H 3.970278 3.301659 3.915422 11.023438 2.200257 35 H 2.739544 5.327526 7.091264 9.251140 2.806107 36 H 4.027291 5.484971 6.791263 11.008441 2.765079 37 H 3.217709 6.406604 7.851162 10.085496 3.493784 38 H 3.787308 2.055984 4.156640 9.706704 1.936222 39 H 5.211055 3.592989 4.925096 11.439167 2.720076 40 H 7.578508 5.772226 5.175238 15.037595 4.716122 41 H 7.525454 5.219550 5.625331 13.909764 4.717131 42 H 6.380249 3.225978 2.153127 13.024838 3.915766 43 H 3.357114 7.312641 8.653686 7.729456 5.767032 44 H 7.255859 2.101734 2.149595 12.312923 4.911031 45 H 4.091219 8.449851 10.113455 5.636345 7.096452 46 H 2.460377 5.891598 8.049041 5.655992 4.780277 47 H 5.841298 9.895526 11.743990 3.485312 8.892988 48 H 4.856590 7.845441 10.043479 3.488452 7.200723 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170794 3.063853 1.393164 3.861006 4.489591 17 C 3.542058 3.664403 1.395382 3.579567 4.885486 18 C 3.669598 4.402622 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874256 5.824134 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798547 2.529156 3.431990 6.005989 5.385182 22 C 3.914223 4.490124 6.155126 4.777222 2.434981 23 C 5.055257 5.077691 2.789881 5.174559 6.508719 24 C 4.936171 5.543192 7.011895 5.306604 3.583483 25 C 5.598201 3.471859 4.012538 6.514079 6.175616 26 C 6.157449 6.692764 8.310466 6.564303 4.720314 27 C 5.215006 5.784293 7.011189 5.353076 4.121111 28 C 7.350310 7.827086 9.413148 7.635941 5.970092 29 C 6.577821 7.063555 8.284015 6.618875 5.506846 30 C 7.530646 7.988492 9.401567 7.659510 6.298418 31 C 8.914325 9.324816 10.709416 8.971043 7.718790 32 H 1.095429 2.815028 2.635606 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178869 2.634326 34 H 2.720606 1.090055 2.898662 4.204883 3.016959 35 H 2.157481 4.159947 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699056 1.092432 3.442348 37 H 2.162926 4.697371 4.014273 1.092066 2.724395 38 H 3.225214 2.442727 2.695305 3.756878 3.746361 39 H 3.722614 3.918786 2.131554 3.558786 4.902929 40 H 5.163315 5.044051 3.425831 5.671119 6.474745 41 H 5.596471 5.740627 3.423493 5.335346 6.995431 42 H 4.941293 2.862469 3.749828 6.234135 5.516858 43 H 4.949647 5.348149 7.151092 5.826765 3.494800 44 H 6.458196 4.454803 4.800436 7.240778 7.035363 45 H 6.334812 6.870506 8.579543 6.860193 4.840751 46 H 4.564571 5.169108 6.155712 4.606705 3.715726 47 H 8.289900 8.739056 10.402956 8.606347 6.867285 48 H 7.048076 7.497404 8.533731 6.958135 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395247 4.195111 6.845488 4.125592 4.815625 22 C 6.639814 7.243178 1.368150 7.994427 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743322 1.475005 9.248445 9.114733 25 C 4.528078 4.168423 7.366844 5.127898 4.802061 26 C 9.115722 9.104486 2.508685 10.478140 10.471450 27 C 8.083069 7.509217 2.482378 9.381935 8.883217 28 C 10.309384 10.096721 3.779163 11.663766 11.475750 29 C 9.405338 8.679551 3.761818 10.686174 10.041434 30 C 10.439409 9.907363 4.267071 11.758588 11.281671 31 C 11.792805 11.132536 5.705490 13.096802 12.495901 32 H 2.764083 3.831342 4.316127 3.979551 4.794499 33 H 4.122070 4.472016 3.633011 5.449173 5.724041 34 H 2.942729 4.213627 4.649273 4.232333 5.214205 35 H 4.573033 3.784623 4.058823 5.593228 4.949803 36 H 3.411229 2.946145 5.332218 4.186739 3.798868 37 H 4.591613 4.581286 4.295043 5.548303 5.534792 38 H 3.968104 2.869801 4.905269 5.021227 4.183405 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325574 4.698766 7.067340 3.990289 5.210465 43 H 7.553872 8.277744 2.212281 8.899494 9.537676 44 H 5.402889 4.689225 8.110827 5.874920 5.206808 45 H 9.241451 9.497654 2.735816 10.606293 10.838651 46 H 7.310378 6.540962 2.668080 8.565013 7.904668 47 H 11.247528 11.131486 4.656820 12.610490 12.508957 48 H 9.743468 8.762287 4.632232 10.969220 10.090118 21 22 23 24 25 21 C 0.000000 22 C 6.816192 0.000000 23 C 4.762078 8.816990 0.000000 24 C 7.901857 2.538137 9.764023 0.000000 25 C 2.088854 7.688343 5.225826 8.135776 0.000000 26 C 8.987719 3.027554 11.067964 1.400711 9.302651 27 C 8.057174 3.765473 9.706725 1.400391 7.941244 28 C 10.057468 4.409039 12.169335 2.421373 10.168858 29 C 9.232944 4.947552 10.940968 2.420740 8.935922 30 C 10.168135 5.206438 12.112114 2.792237 10.002121 31 C 11.427101 6.620809 13.389049 4.230672 11.116492 32 H 4.774393 4.233342 4.826709 5.696608 5.926568 33 H 3.249131 3.803901 6.104295 4.655695 3.886930 34 H 2.645454 4.416716 5.193213 5.935350 4.133627 35 H 6.318055 4.859670 5.718603 4.846715 6.505305 36 H 5.991678 5.799783 4.319030 6.367232 6.458163 37 H 6.878975 4.684600 5.937450 5.333845 7.534813 38 H 3.772101 5.614029 5.071904 5.602331 3.255197 39 H 4.692559 7.214054 3.374032 7.352007 4.258918 40 H 4.573300 8.508908 2.162246 9.975552 5.821606 41 H 5.656047 9.385070 2.140268 9.782902 5.322681 42 H 1.081180 6.835838 4.883507 8.238902 3.149780 43 H 7.533716 1.079755 9.785990 2.942345 8.472291 44 H 3.132769 8.540841 5.760225 8.750974 1.080327 45 H 9.139759 2.733144 11.313749 2.160953 9.677144 46 H 7.408214 4.024963 8.793167 2.145000 7.176416 47 H 10.934990 5.075460 13.165325 3.406412 11.108208 48 H 9.558077 5.889537 11.092581 3.405886 9.034240 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385764 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808068 6.145223 8.076327 7.524022 8.389056 33 H 5.762510 4.920382 6.855418 6.162378 7.026966 34 H 6.969768 6.394988 8.198111 7.714305 8.525845 35 H 6.166407 4.641419 7.104254 5.823590 6.957318 36 H 7.644606 6.332862 8.698382 7.566191 8.664113 37 H 6.465071 5.533156 7.557108 6.773213 7.691360 38 H 6.942773 5.234858 7.799471 6.320788 7.528878 39 H 8.742885 6.938950 9.627175 8.017304 9.304917 40 H 11.146997 10.216016 12.381083 11.547083 12.564305 41 H 11.163825 9.421947 12.094901 10.501539 11.793958 42 H 9.255020 8.556917 10.405231 9.788080 10.647103 43 H 2.921803 4.302907 4.252736 5.302077 5.281042 44 H 9.924009 8.412254 10.688807 9.296976 10.401679 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873296 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350941 3.339251 0.000000 34 H 9.903372 2.571709 1.783320 0.000000 35 H 8.205785 3.061775 4.243986 4.689975 0.000000 36 H 9.947371 2.508141 4.738793 4.530842 1.778305 37 H 9.003885 2.491091 4.902688 4.834320 1.775048 38 H 8.707026 4.038077 2.552163 3.501180 3.437445 39 H 10.461383 4.281576 4.512043 4.671557 3.441022 40 H 13.929011 4.518518 6.127574 4.698457 6.482423 41 H 12.944381 5.766880 6.579902 6.222656 5.499214 42 H 11.953245 4.682244 3.641804 2.538199 6.704495 43 H 6.623925 5.170865 4.620519 5.178678 5.922192 44 H 11.427114 6.866351 4.775775 5.185239 7.120085 45 H 4.588473 6.831224 5.977774 6.980251 6.623135 46 H 4.604583 5.578331 4.409320 5.890547 3.798626 47 H 2.671783 8.954795 7.755370 9.041971 8.119756 48 H 2.672732 8.058512 6.643857 8.252339 6.052211 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060527 4.610976 2.410151 0.000000 40 H 5.014049 6.223889 5.995104 4.955109 0.000000 41 H 4.447176 6.218920 4.745810 2.505543 4.295545 42 H 6.216373 6.996420 4.582048 5.353118 4.200711 43 H 6.845474 5.663099 6.591556 8.268997 9.347221 44 H 7.142478 8.295388 3.773771 4.623074 6.596875 45 H 7.947841 6.665260 7.468901 9.248053 11.187234 46 H 5.510964 4.939039 4.308230 5.914396 9.450778 47 H 9.680873 8.464087 8.836028 10.687832 13.290764 48 H 7.818640 7.195893 6.408922 7.994746 11.886836 41 42 43 44 45 41 H 0.000000 42 H 6.136497 0.000000 43 H 10.426699 7.484636 0.000000 44 H 5.529344 4.165666 9.327977 0.000000 45 H 11.601999 9.284644 2.275509 10.377810 0.000000 46 H 8.398295 7.975387 4.768185 7.616594 4.293026 47 H 13.148801 11.236048 4.712171 11.638244 2.464152 48 H 10.446131 10.204528 6.321597 9.279991 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235036899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 867. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3392 3208. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 996. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000003084 -0.000001740 2 9 0.000000009 -0.000002341 -0.000000991 3 9 0.000000041 0.000001179 -0.000001080 4 8 -0.000000035 0.000001395 0.000000460 5 7 -0.000000216 -0.000001117 0.000002363 6 7 0.000000076 -0.000000177 -0.000001125 7 7 -0.000000327 0.000000079 0.000003352 8 7 -0.000000356 -0.000001124 0.000004114 9 7 -0.000000027 0.000002651 0.000001121 10 6 -0.000000004 -0.000000012 -0.000000059 11 6 0.000000065 -0.000000397 -0.000001693 12 6 -0.000000041 -0.000001287 0.000001146 13 6 -0.000000035 0.000000343 -0.000000440 14 6 0.000000189 0.000000985 -0.000002813 15 6 0.000000092 -0.000001023 -0.000001444 16 6 0.000000095 -0.000000836 -0.000000785 17 6 0.000000069 0.000001830 -0.000000119 18 6 0.000000019 -0.000001131 -0.000000986 19 6 0.000000090 -0.000000611 -0.000000988 20 6 0.000000058 0.000002153 -0.000000430 21 6 0.000000053 -0.000001960 0.000003057 22 6 0.000000070 -0.000002626 -0.000001205 23 6 0.000000066 0.000000913 -0.000000855 24 6 -0.000000000 -0.000000271 -0.000000556 25 6 -0.000000230 0.000000202 0.000004368 26 6 0.000000108 -0.000001047 -0.000000608 27 6 0.000000023 0.000001232 -0.000000039 28 6 0.000000041 -0.000000244 -0.000000322 29 6 0.000000138 0.000001986 0.000000512 30 6 0.000000053 0.000001240 0.000000307 31 6 -0.000000285 0.000001935 0.000000896 32 1 0.000000152 -0.000001337 -0.000002238 33 1 -0.000000135 -0.000001339 0.000001460 34 1 -0.000000037 -0.000002484 0.000000548 35 1 0.000000163 0.000001937 -0.000002312 36 1 0.000000214 0.000001458 -0.000002978 37 1 0.000000257 0.000000656 -0.000003947 38 1 -0.000000094 0.000001476 0.000001543 39 1 0.000000009 0.000002769 0.000000124 40 1 0.000000067 -0.000001571 -0.000001342 41 1 0.000000026 0.000003314 -0.000000312 42 1 -0.000000188 -0.000003000 0.000002435 43 1 0.000000047 -0.000003580 -0.000001209 44 1 -0.000000335 0.000001004 0.000005206 45 1 0.000000046 -0.000002248 -0.000001054 46 1 -0.000000004 0.000001829 0.000000077 47 1 -0.000000025 -0.000000909 -0.000000289 48 1 -0.000000047 0.000003187 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005206 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 0.000000249 RMS 0.000000054 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= -3.64D-11 DEPred=-1.67D-12 R= 2.18D+01 Trust test= 2.18D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00197 0.00284 0.00399 0.00610 0.00708 Eigenvalues --- 0.00907 0.01088 0.01260 0.01503 0.01525 Eigenvalues --- 0.01770 0.01853 0.01922 0.02096 0.02115 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02220 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02291 0.02360 0.02509 Eigenvalues --- 0.02513 0.02713 0.02863 0.03369 0.03997 Eigenvalues --- 0.04876 0.05068 0.05269 0.05540 0.05623 Eigenvalues --- 0.05749 0.05916 0.06058 0.06683 0.06864 Eigenvalues --- 0.07997 0.08289 0.08359 0.09296 0.12760 Eigenvalues --- 0.14643 0.15721 0.15893 0.15996 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16015 0.16024 Eigenvalues --- 0.16051 0.16078 0.16139 0.16467 0.17641 Eigenvalues --- 0.18326 0.20130 0.21186 0.22088 0.22301 Eigenvalues --- 0.22676 0.23063 0.23505 0.24068 0.24119 Eigenvalues --- 0.24412 0.24658 0.24878 0.25008 0.25229 Eigenvalues --- 0.25408 0.25908 0.26282 0.27508 0.28188 Eigenvalues --- 0.28620 0.29420 0.29905 0.31082 0.31687 Eigenvalues --- 0.32239 0.33146 0.33932 0.34132 0.34503 Eigenvalues --- 0.34553 0.34578 0.34793 0.35118 0.35228 Eigenvalues --- 0.35450 0.35481 0.35504 0.35603 0.35621 Eigenvalues --- 0.35679 0.35862 0.36046 0.36233 0.36603 Eigenvalues --- 0.37440 0.40271 0.40575 0.42134 0.42550 Eigenvalues --- 0.43162 0.44388 0.45475 0.45928 0.46620 Eigenvalues --- 0.46782 0.46815 0.47516 0.47555 0.47904 Eigenvalues --- 0.48484 0.49250 0.49904 0.51893 0.52910 Eigenvalues --- 0.53490 0.54012 0.56697 0.59072 0.62753 Eigenvalues --- 0.65582 0.77650 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.92066882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96648327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 0.00000 0.00000 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0.02354 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11838 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.418591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570321 2.611269 2 9 0 -3.549737 -0.898601 1.750517 3 9 0 -6.946886 -0.979041 -1.466032 4 8 0 -0.786288 0.289469 -1.237579 5 7 0 -2.181878 2.002425 0.774021 6 7 0 1.563623 -1.046311 0.241181 7 7 0 -1.975593 2.737066 -0.338071 8 7 0 -3.800768 3.472951 0.762433 9 7 0 8.679450 0.813962 -1.719923 10 6 0 -1.504199 -0.187926 -0.127185 11 6 0 -0.870563 -1.549407 0.280151 12 6 0 -1.370787 0.828622 1.032138 13 6 0 -2.977453 -0.400221 -0.488848 14 6 0 -0.778645 -2.495192 -0.919888 15 6 0 0.492553 -1.364312 0.895617 16 6 0 -3.933674 -0.750488 0.461868 17 6 0 -3.426310 -0.253492 -1.801894 18 6 0 2.660451 -0.940695 1.072214 19 6 0 -5.271357 -0.950453 0.169968 20 6 0 -4.760426 -0.446071 -2.148543 21 6 0 -3.280081 2.444283 1.407464 22 6 0 2.403993 -1.186025 2.393530 23 6 0 -5.659038 -0.791078 -1.151997 24 6 0 3.964011 -0.574783 0.486996 25 6 0 -2.969824 3.607841 -0.299341 26 6 0 5.149478 -0.668256 1.227215 27 6 0 4.019597 -0.123426 -0.837497 28 6 0 6.364284 -0.310006 0.664860 29 6 0 5.230587 0.235767 -1.410047 30 6 0 6.406775 0.144778 -0.658311 31 6 0 7.665767 0.515540 -1.247013 32 1 0 -1.528074 -1.981993 1.042064 33 1 0 -0.323292 1.131708 1.105245 34 1 0 -1.695438 0.405597 1.982860 35 1 0 -0.109860 -2.072052 -1.669951 36 1 0 -1.764808 -2.646825 -1.364745 37 1 0 -0.385496 -3.463421 -0.602751 38 1 0 -1.011314 1.229665 -1.350482 39 1 0 -2.700302 0.009828 -2.562147 40 1 0 -5.980348 -1.217472 0.943297 41 1 0 -5.107050 -0.333140 -3.168517 42 1 0 -3.646989 1.993324 2.319036 43 1 0 3.081733 -1.154252 3.233488 44 1 0 -3.091940 4.364683 -1.060514 45 1 0 5.129106 -1.036134 2.247516 46 1 0 3.099789 -0.057586 -1.406849 47 1 0 7.281032 -0.385288 1.238729 48 1 0 5.272540 0.587576 -2.434773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540711 4.239915 6.293987 0.000000 5 N 4.970721 3.352691 6.050808 2.988047 0.000000 6 N 2.561569 5.333513 8.680314 3.081091 4.858753 7 N 5.886865 4.478639 6.308367 2.866060 1.348703 8 N 7.036978 4.488852 5.889341 4.818890 2.187096 9 N 9.348560 12.826919 15.730915 9.492520 11.207169 10 C 3.803966 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347926 2.385807 3.818241 12 C 3.567379 2.871792 6.371920 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828513 14 C 3.955592 4.166427 6.375278 2.802735 5.006690 15 C 1.746355 4.157866 7.814798 2.986796 4.301428 16 C 5.213864 1.352761 3.584477 3.725007 3.277920 17 C 6.213852 3.612620 3.610218 2.753720 3.643227 18 C 2.536359 6.247264 9.937056 4.327639 5.674418 19 C 6.522557 2.337691 2.341945 4.861527 4.316162 20 C 7.364251 4.107702 2.351698 4.143024 4.602762 21 C 5.811150 3.371242 5.781140 4.225929 1.342586 22 C 1.716544 5.995246 10.118201 5.053705 5.815430 23 C 7.468888 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626123 11.091682 5.127029 6.670557 25 C 7.006196 4.984600 6.182044 4.081631 2.085743 26 C 4.703887 8.717984 12.396458 6.498135 7.815798 27 C 4.970799 8.037010 11.017752 4.840152 6.750890 28 C 6.078688 9.990641 13.497242 7.423565 8.854159 29 C 6.288974 9.400534 12.238044 6.019586 7.926908 30 C 6.759037 10.296757 13.425186 7.217800 8.903223 31 C 8.193334 11.694978 14.690519 8.455083 10.162259 32 H 2.792826 2.400575 6.054748 3.302508 4.046590 33 H 3.272743 3.866326 7.412066 2.532303 2.078990 34 H 3.202515 2.278890 6.433489 3.348323 2.061013 35 H 4.394518 4.990926 6.926845 2.494250 5.183398 36 H 4.823685 3.993383 5.444785 3.097660 5.134568 37 H 3.897734 4.704104 7.068892 3.827247 5.915907 38 H 5.159544 4.537543 6.334251 0.973320 2.545759 39 H 6.413496 4.488413 4.495865 2.344382 3.920360 40 H 6.938320 2.580920 2.606896 5.831411 4.982446 41 H 8.317809 5.190555 2.588559 4.773379 5.436460 42 H 5.663631 2.948882 5.835324 4.871986 2.129250 43 H 2.453452 6.800070 11.076524 6.085750 6.612048 44 H 7.964313 5.984449 6.601548 4.685590 3.126338 45 H 4.431239 8.694150 12.634211 6.992496 8.053230 46 H 4.896682 7.408944 10.089016 3.905213 6.074194 47 H 6.782671 10.854998 14.494893 8.465758 9.770557 48 H 7.114451 9.877143 12.357472 6.183166 8.238113 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033642 2.254750 0.000000 9 N 7.611935 10.915026 12.999545 0.000000 10 C 3.206875 2.970230 4.412218 10.356028 0.000000 11 C 2.485937 4.469580 5.834619 10.039351 1.555972 12 C 3.570959 2.425989 3.601392 10.420237 1.547642 13 C 4.644539 3.296821 4.152712 11.784447 1.531779 14 C 2.988905 5.398863 6.897982 10.052171 2.545247 15 C 1.294837 4.943181 6.469115 8.866297 2.533185 16 C 5.509672 4.078850 4.236206 12.895683 2.562384 17 C 5.449968 3.631913 4.538982 12.153008 2.550189 18 C 1.380146 6.083399 7.830938 6.863177 4.398810 19 C 6.836023 4.971716 4.698952 14.188372 3.855027 20 C 6.787095 4.600594 4.975284 13.505616 3.841294 21 C 6.083249 2.198704 1.321113 12.468716 3.526673 22 C 2.314811 6.483291 7.928783 7.765424 4.756487 23 C 7.360226 5.165080 5.029926 14.439216 4.321658 24 C 2.458583 6.850400 8.760811 5.388365 5.516176 25 C 6.519619 1.322211 1.355001 12.063557 4.072535 26 C 3.738121 8.050651 9.872818 4.831491 6.807094 27 C 2.836736 6.661393 8.755102 4.834419 5.569652 28 C 4.875243 8.935551 10.846592 3.508631 7.909188 29 C 4.221008 7.702900 9.836890 3.510697 6.868959 30 C 5.067929 8.779898 10.830013 2.596129 7.935760 31 C 6.472269 9.935652 12.011061 1.157693 9.264834 32 H 3.327988 4.937061 5.916058 10.937984 2.141586 33 H 3.008458 2.718536 4.206160 9.440970 2.157512 34 H 3.970259 3.301659 3.915420 11.023415 2.200257 35 H 2.739546 5.327522 7.091287 9.251138 2.806108 36 H 4.027294 5.484959 6.791294 11.008440 2.765078 37 H 3.217717 6.406599 7.851182 10.085501 3.493784 38 H 3.787315 2.055984 4.156657 9.706710 1.936221 39 H 5.211059 3.592986 4.925148 11.439175 2.720076 40 H 7.578506 5.772204 5.175263 15.037591 4.716122 41 H 7.525458 5.219541 5.625395 13.909775 4.717131 42 H 6.380230 3.225978 2.153127 13.024791 3.915788 43 H 3.357114 7.312656 8.653666 7.729463 5.767034 44 H 7.255862 2.101734 2.149595 12.312923 4.911035 45 H 4.091229 8.449796 10.113357 5.636344 7.096436 46 H 2.460363 5.891678 8.049109 5.655991 4.780296 47 H 5.841304 9.895479 11.743899 3.485312 8.892972 48 H 4.856582 7.845503 10.043527 3.488452 7.200733 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880908 3.858388 2.488151 0.000000 16 C 3.170796 3.063851 1.393164 3.861017 4.489588 17 C 3.542055 3.664407 1.395382 3.579565 4.885486 18 C 3.669599 4.402610 5.874946 4.267589 2.215947 19 C 4.442733 4.372973 2.449243 4.874266 5.824131 20 C 4.716666 4.819877 2.436325 4.643605 6.140347 21 C 4.798559 2.529156 3.432024 6.006010 5.385178 22 C 3.914222 4.490118 6.155124 4.777222 2.434981 23 C 5.055256 5.077693 2.789881 5.174564 6.508717 24 C 4.936171 5.543176 7.011895 5.306608 3.583483 25 C 5.598207 3.471860 4.012547 6.514089 6.175620 26 C 6.157455 6.692724 8.310459 6.564327 4.720318 27 C 5.215000 5.784304 7.011197 5.353054 4.121107 28 C 7.350315 7.827049 9.413141 7.635961 5.970095 29 C 6.577815 7.063561 8.284021 6.618857 5.506842 30 C 7.530645 7.988475 9.401567 7.659512 6.298418 31 C 8.914324 9.324799 10.709415 8.971043 7.718790 32 H 1.095428 2.815029 2.635601 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178865 2.634323 34 H 2.720603 1.090055 2.898663 4.204882 3.016948 35 H 2.157481 4.159944 3.523225 1.090374 2.728724 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162927 4.697370 4.014275 1.092066 2.724396 38 H 3.225215 2.442730 2.695300 3.756874 3.746370 39 H 3.722609 3.918790 2.131554 3.558778 4.902929 40 H 5.163317 5.044050 3.425830 5.671131 6.474741 41 H 5.596466 5.740631 3.423493 5.335343 6.995431 42 H 4.941309 2.862469 3.749873 6.234164 5.516851 43 H 4.949646 5.348146 7.151090 5.826764 3.494799 44 H 6.458201 4.454805 4.800439 7.240786 7.035369 45 H 6.334825 6.870450 8.579533 6.860235 4.840760 46 H 4.564558 5.169146 6.155728 4.606659 3.715718 47 H 8.289907 8.739007 10.402945 8.606377 6.867290 48 H 7.048065 7.497425 8.533742 6.958102 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766196 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395276 4.195157 6.845464 4.125629 4.815677 22 C 6.639807 7.243179 1.368150 7.994419 8.515096 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899680 7.743326 1.475005 9.248441 9.114737 25 C 4.528077 4.168445 7.366840 5.127899 4.802083 26 C 9.115710 9.104486 2.508686 10.478131 10.471452 27 C 8.083074 7.509228 2.482378 9.381940 8.883228 28 C 10.309373 10.096722 3.779164 11.663757 11.475753 29 C 9.405342 8.679562 3.761819 10.686178 10.041445 30 C 10.439405 9.907369 4.267072 11.758586 11.281678 31 C 11.792800 11.132542 5.705490 13.096800 12.495908 32 H 2.764081 3.831333 4.316127 3.979547 4.794489 33 H 4.122069 4.472019 3.632997 5.449173 5.724044 34 H 2.942729 4.213630 4.649252 4.232334 5.214209 35 H 4.573045 3.784629 4.058825 5.593241 4.949811 36 H 3.411244 2.946139 5.332220 4.186754 3.798866 37 H 4.591621 4.581282 4.295049 5.548310 5.534788 38 H 3.968098 2.869796 4.905280 5.021220 4.183399 39 H 3.353201 1.083702 6.545972 3.872585 2.150122 40 H 2.153769 3.871490 8.646191 1.082592 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325623 4.698823 7.067307 3.990350 5.210532 43 H 7.553863 8.277745 2.212282 8.899484 9.537674 44 H 5.402882 4.689241 8.110830 5.874914 5.206822 45 H 9.241435 9.497652 2.735819 10.606281 10.838651 46 H 7.310391 6.540979 2.668080 8.565025 7.904682 47 H 11.247512 11.131484 4.656820 12.610478 12.508957 48 H 9.743476 8.762302 4.632232 10.969229 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762126 8.816985 0.000000 24 C 7.901828 2.538138 9.764024 0.000000 25 C 2.088854 7.688343 5.225838 8.135769 0.000000 26 C 8.987650 3.027551 11.067961 1.400712 9.302604 27 C 8.057187 3.765479 9.706732 1.400392 7.941283 28 C 10.057402 4.409038 12.169333 2.421374 10.168814 29 C 9.232950 4.947558 10.940975 2.420740 8.935955 30 C 10.168103 5.206441 12.112118 2.792237 10.002113 31 C 11.427068 6.620812 13.389052 4.230673 11.116484 32 H 4.774407 4.233341 4.826702 5.696608 5.926572 33 H 3.249121 3.803899 6.104297 4.655675 3.886931 34 H 2.645451 4.416700 5.193216 5.935328 4.133626 35 H 6.318074 4.859668 5.718615 4.846716 6.505317 36 H 5.991708 5.799782 4.319038 6.367235 6.458173 37 H 6.878993 4.684600 5.937452 5.333853 7.534822 38 H 3.772116 5.614045 5.071897 5.602340 3.255208 39 H 4.692603 7.214058 3.374032 7.352014 4.258947 40 H 4.573330 8.508897 2.162246 9.975547 5.821602 41 H 5.656102 9.385070 2.140268 9.782909 5.322709 42 H 1.081180 6.835802 4.883576 8.238863 3.149780 43 H 7.533690 1.079755 9.785983 2.942349 8.472293 44 H 3.132770 8.540846 5.760228 8.750974 1.080327 45 H 9.139662 2.733136 11.313744 2.160954 9.677069 46 H 7.408268 4.024971 8.793180 2.145000 7.176498 47 H 10.934900 5.075457 13.165321 3.406412 11.108141 48 H 9.558110 5.889545 11.092593 3.405886 9.034304 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389056 33 H 5.762461 4.920395 6.855373 6.162384 7.026945 34 H 6.969723 6.394990 8.198068 7.714304 8.525823 35 H 6.166429 4.641393 7.104272 5.823569 6.957318 36 H 7.644629 6.332841 8.698400 7.566171 8.664113 37 H 6.465110 5.533128 7.557141 6.773190 7.691366 38 H 6.942765 5.234890 7.799463 6.320816 7.528886 39 H 8.742889 6.938963 9.627179 8.017318 9.304926 40 H 11.146985 10.216019 12.381072 11.547086 12.564301 41 H 11.163831 9.421959 12.094908 10.501553 11.793968 42 H 9.254940 8.556919 10.405153 9.788075 10.647060 43 H 2.921796 4.302919 4.252733 5.302089 5.281049 44 H 9.923968 8.412301 10.688769 9.297020 10.401680 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350919 3.339255 0.000000 34 H 9.903349 2.571710 1.783319 0.000000 35 H 8.205783 3.061775 4.243977 4.689971 0.000000 36 H 9.947370 2.508142 4.738790 4.530844 1.778305 37 H 9.003890 2.491090 4.902685 4.834318 1.775048 38 H 8.707033 4.038076 2.552169 3.501182 3.437443 39 H 10.461391 4.281566 4.512046 4.671560 3.441022 40 H 13.929007 4.518516 6.127573 4.698457 6.482438 41 H 12.944392 5.766869 6.579906 6.222661 5.499221 42 H 11.953200 4.682264 3.641790 2.538197 6.704519 43 H 6.623931 5.170862 4.620522 5.178664 5.922190 44 H 11.427114 6.866353 4.775778 5.185238 7.120096 45 H 4.588472 6.831238 5.977706 6.980189 6.623174 46 H 4.604583 5.578318 4.409367 5.890574 3.798571 47 H 2.671783 8.954803 7.755310 9.041916 8.119783 48 H 2.672732 8.058501 6.643880 8.252352 6.052174 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793308 0.000000 39 H 3.060511 4.610967 2.410148 0.000000 40 H 5.014068 6.223899 5.995097 4.955109 0.000000 41 H 4.447169 6.218913 4.745805 2.505543 4.295545 42 H 6.216416 6.996444 4.582064 5.353169 4.200766 43 H 6.845472 5.663097 6.591576 8.269002 9.347207 44 H 7.142484 8.295395 3.773781 4.623099 6.596864 45 H 7.947881 6.665327 7.468882 9.248055 11.187218 46 H 5.510920 4.938977 4.308289 5.914415 9.450788 47 H 9.680902 8.464136 8.836011 10.687835 13.290749 48 H 7.818605 7.195849 6.408962 7.994763 11.886843 41 42 43 44 45 41 H 0.000000 42 H 6.136566 0.000000 43 H 10.426699 7.484594 0.000000 44 H 5.529365 4.165666 9.327986 0.000000 45 H 11.602004 9.284534 2.275485 10.377740 0.000000 46 H 8.398309 7.975428 4.768200 7.616686 4.293026 47 H 13.148807 11.235947 4.712163 11.638182 2.464150 48 H 10.446147 10.204549 6.321612 9.280068 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891714 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228993618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000002915 -0.000001677 2 9 0.000000068 -0.000002340 -0.000000946 3 9 0.000000065 0.000001189 -0.000001063 4 8 -0.000000059 0.000001381 0.000000475 5 7 0.000000080 -0.000000931 0.000002712 6 7 0.000000066 -0.000000260 -0.000001191 7 7 -0.000000107 0.000000463 0.000003333 8 7 -0.000000164 -0.000001083 0.000004407 9 7 -0.000000049 0.000002617 0.000001117 10 6 -0.000000018 0.000000046 -0.000000166 11 6 0.000000202 -0.000000482 -0.000001701 12 6 -0.000000209 -0.000001443 0.000000979 13 6 0.000000143 0.000000348 -0.000000224 14 6 0.000000202 0.000001096 -0.000002738 15 6 0.000000004 -0.000001060 -0.000001517 16 6 -0.000000004 -0.000000857 -0.000000837 17 6 0.000000015 0.000001827 -0.000000190 18 6 0.000000106 -0.000000973 -0.000000934 19 6 0.000000036 -0.000000603 -0.000001039 20 6 0.000000001 0.000002131 -0.000000432 21 6 -0.000000629 -0.000001979 0.000002760 22 6 -0.000000021 -0.000002710 -0.000001263 23 6 0.000000104 0.000000906 -0.000000839 24 6 0.000000033 -0.000000304 -0.000000538 25 6 -0.000000340 -0.000000201 0.000004089 26 6 -0.000000044 -0.000001103 -0.000000602 27 6 0.000000024 0.000001237 0.000000148 28 6 0.000000154 -0.000000250 -0.000000352 29 6 0.000000011 0.000002050 0.000000333 30 6 -0.000000090 0.000001156 0.000000443 31 6 -0.000000007 0.000002056 0.000000811 32 1 0.000000109 -0.000001411 -0.000002205 33 1 -0.000000077 -0.000001359 0.000001401 34 1 -0.000000011 -0.000002422 0.000000618 35 1 0.000000135 0.000001903 -0.000002320 36 1 0.000000169 0.000001441 -0.000003027 37 1 0.000000249 0.000000647 -0.000003936 38 1 -0.000000071 0.000001445 0.000001582 39 1 -0.000000014 0.000002789 0.000000081 40 1 0.000000076 -0.000001560 -0.000001369 41 1 0.000000063 0.000003315 -0.000000281 42 1 -0.000000085 -0.000003032 0.000002467 43 1 0.000000064 -0.000003591 -0.000001202 44 1 -0.000000303 0.000000987 0.000005255 45 1 0.000000034 -0.000002300 -0.000001057 46 1 -0.000000025 0.000001859 0.000000054 47 1 -0.000000025 -0.000000923 -0.000000295 48 1 -0.000000025 0.000003207 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005255 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 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= -3.09D-11 DEPred=-3.42D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00220 0.00286 0.00396 0.00602 0.00706 Eigenvalues --- 0.00898 0.01092 0.01258 0.01501 0.01525 Eigenvalues --- 0.01764 0.01852 0.01920 0.02095 0.02115 Eigenvalues --- 0.02150 0.02158 0.02184 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02220 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02291 0.02359 0.02508 Eigenvalues --- 0.02512 0.02718 0.02859 0.03366 0.03998 Eigenvalues --- 0.04876 0.05070 0.05254 0.05539 0.05621 Eigenvalues --- 0.05750 0.05914 0.06051 0.06660 0.06820 Eigenvalues --- 0.07999 0.08291 0.08351 0.09293 0.12753 Eigenvalues --- 0.14653 0.15708 0.15888 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16015 0.16024 Eigenvalues --- 0.16059 0.16074 0.16139 0.16465 0.17623 Eigenvalues --- 0.18323 0.20146 0.21180 0.22092 0.22299 Eigenvalues --- 0.22680 0.23041 0.23501 0.24066 0.24119 Eigenvalues --- 0.24412 0.24651 0.24879 0.25007 0.25222 Eigenvalues --- 0.25403 0.25905 0.26297 0.27499 0.28161 Eigenvalues --- 0.28602 0.29414 0.29916 0.31053 0.31696 Eigenvalues --- 0.32403 0.33192 0.33882 0.34135 0.34502 Eigenvalues --- 0.34555 0.34577 0.34788 0.35117 0.35227 Eigenvalues --- 0.35436 0.35481 0.35504 0.35604 0.35623 Eigenvalues --- 0.35678 0.35859 0.36045 0.36240 0.36595 Eigenvalues --- 0.37435 0.40270 0.40570 0.42136 0.42544 Eigenvalues --- 0.43158 0.44393 0.45498 0.45939 0.46623 Eigenvalues --- 0.46770 0.46811 0.47509 0.47545 0.47901 Eigenvalues --- 0.48484 0.49133 0.49907 0.51852 0.52908 Eigenvalues --- 0.53514 0.54005 0.56730 0.59090 0.63101 Eigenvalues --- 0.65583 0.77585 1.29746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.99929192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19792107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26532 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00644 -0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13368 0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 0.00000 0.00000 -0.00000 -0.00000 3.12562 D5 -2.88317 0.00000 0.00000 0.00000 0.00000 -2.88317 D6 -0.80423 0.00000 0.00000 0.00000 0.00000 -0.80422 D7 1.31948 -0.00000 0.00000 0.00000 0.00000 1.31948 D8 3.02902 -0.00000 0.00000 -0.00001 -0.00001 3.02901 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00001 -0.00001 -1.02198 D11 1.05303 -0.00000 0.00000 -0.00001 -0.00001 1.05302 D12 3.12430 -0.00000 0.00000 -0.00001 -0.00001 3.12429 D13 1.96282 -0.00000 0.00000 -0.00002 -0.00002 1.96280 D14 -2.24537 -0.00000 0.00000 -0.00002 -0.00002 -2.24538 D15 -0.17409 -0.00000 0.00000 -0.00002 -0.00002 -0.17411 D16 -0.02108 -0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01887 0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12816 0.00000 0.00000 0.00001 0.00001 0.12817 D20 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 -0.00000 -0.00000 -0.91056 D31 1.23835 0.00000 0.00000 -0.00000 -0.00000 1.23835 D32 -2.99445 -0.00000 0.00000 -0.00000 -0.00000 -2.99445 D33 -2.97653 -0.00000 0.00000 -0.00000 -0.00000 -2.97653 D34 -0.82762 -0.00000 0.00000 -0.00000 -0.00000 -0.82762 D35 1.22277 -0.00000 0.00000 -0.00000 -0.00000 1.22276 D36 1.18330 -0.00000 0.00000 -0.00000 -0.00000 1.18330 D37 -2.95098 0.00000 0.00000 -0.00000 -0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 -0.00000 -0.00000 -0.90059 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78821 -0.00000 0.00000 0.00000 0.00000 -0.78821 D41 -2.89808 0.00000 0.00000 0.00000 0.00000 -2.89808 D42 -2.94350 0.00000 0.00000 0.00000 0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85074 -0.00000 0.00000 0.00000 0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26080 D48 -3.03598 0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10901 -0.00000 0.00000 -0.00000 -0.00000 0.10901 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 -0.00000 -0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 0.00000 0.00000 -0.00000 -0.00000 2.21622 D54 1.10974 -0.00000 0.00000 -0.00000 -0.00000 1.10974 D55 -0.99053 -0.00000 0.00000 -0.00000 -0.00000 -0.99053 D56 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12783 0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86269 -0.00000 0.00000 -0.00001 -0.00001 1.86269 D64 -1.27726 -0.00000 0.00000 -0.00001 -0.00001 -1.27727 D65 -2.26061 -0.00000 0.00000 -0.00001 -0.00001 -2.26062 D66 0.88262 -0.00000 0.00000 -0.00001 -0.00001 0.88261 D67 -0.17238 -0.00000 0.00000 -0.00001 -0.00001 -0.17238 D68 2.97085 -0.00000 0.00000 -0.00001 -0.00001 2.97084 D69 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D77 3.13666 0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95282 0.00000 0.00000 0.00002 0.00002 -2.95280 D90 0.18910 0.00000 0.00000 0.00002 0.00002 0.18912 D91 0.19843 -0.00000 0.00000 0.00002 0.00002 0.19846 D92 -2.94282 0.00000 0.00000 0.00002 0.00002 -2.94280 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02355 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.441798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570301 2.611275 2 9 0 -3.549740 -0.898602 1.750517 3 9 0 -6.946881 -0.979044 -1.466040 4 8 0 -0.786286 0.289474 -1.237572 5 7 0 -2.181885 2.002427 0.774025 6 7 0 1.563625 -1.046311 0.241183 7 7 0 -1.975595 2.737072 -0.338064 8 7 0 -3.800791 3.472936 0.762421 9 7 0 8.679455 0.813946 -1.719931 10 6 0 -1.504198 -0.187922 -0.127179 11 6 0 -0.870561 -1.549403 0.280157 12 6 0 -1.370792 0.828626 1.032144 13 6 0 -2.977451 -0.400220 -0.488846 14 6 0 -0.778643 -2.495188 -0.919881 15 6 0 0.492555 -1.364304 0.895622 16 6 0 -3.933675 -0.750489 0.461867 17 6 0 -3.426306 -0.253490 -1.801893 18 6 0 2.660454 -0.940689 1.072215 19 6 0 -5.271357 -0.950455 0.169964 20 6 0 -4.760420 -0.446071 -2.148545 21 6 0 -3.280100 2.444272 1.407455 22 6 0 2.403996 -1.186008 2.393533 23 6 0 -5.659035 -0.791080 -1.152002 24 6 0 3.964015 -0.574783 0.486995 25 6 0 -2.969837 3.607835 -0.299345 26 6 0 5.149484 -0.668277 1.227206 27 6 0 4.019598 -0.123412 -0.837494 28 6 0 6.364290 -0.310030 0.664850 29 6 0 5.230588 0.235778 -1.410045 30 6 0 6.406779 0.144769 -0.658316 31 6 0 7.665772 0.515528 -1.247019 32 1 0 -1.528071 -1.981988 1.042071 33 1 0 -0.323297 1.131715 1.105253 34 1 0 -1.695442 0.405601 1.982865 35 1 0 -0.109859 -2.072048 -1.669945 36 1 0 -1.764806 -2.646823 -1.364737 37 1 0 -0.385492 -3.463416 -0.602743 38 1 0 -1.011313 1.229670 -1.350474 39 1 0 -2.700296 0.009831 -2.562144 40 1 0 -5.980348 -1.217476 0.943291 41 1 0 -5.107042 -0.333139 -3.168520 42 1 0 -3.647014 1.993308 2.319023 43 1 0 3.081737 -1.154228 3.233490 44 1 0 -3.091952 4.364677 -1.060517 45 1 0 5.129114 -1.036168 2.247502 46 1 0 3.099787 -0.057557 -1.406841 47 1 0 7.281041 -0.385327 1.238714 48 1 0 5.272540 0.587599 -2.434767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540705 4.239915 6.293986 0.000000 5 N 4.970714 3.352691 6.050805 2.988047 0.000000 6 N 2.561569 5.333518 8.680314 3.081091 4.858762 7 N 5.886856 4.478641 6.308369 2.866062 1.348703 8 N 7.036974 4.488842 5.889316 4.818884 2.187096 9 N 9.348559 12.826927 15.730914 9.492523 11.207186 10 C 3.803962 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347927 2.385807 3.818241 12 C 3.567372 2.871793 6.371920 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828512 14 C 3.955595 4.166424 6.375276 2.802736 5.006690 15 C 1.746355 4.157869 7.814799 2.986794 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277919 17 C 6.213850 3.612620 3.610218 2.753719 3.643226 18 C 2.536359 6.247270 9.937056 4.327636 5.674425 19 C 6.522560 2.337691 2.341945 4.861527 4.316160 20 C 7.364252 4.107702 2.351698 4.143023 4.602760 21 C 5.811147 3.371232 5.781119 4.225924 1.342586 22 C 1.716544 5.995252 10.118203 5.053699 5.815430 23 C 7.468891 3.589610 1.338842 4.991853 4.858377 24 C 3.982971 7.626130 11.091682 5.127029 6.670568 25 C 7.006189 4.984596 6.182031 4.081627 2.085743 26 C 4.703887 8.717993 12.396459 6.498137 7.815817 27 C 4.970798 8.037014 11.017751 4.840150 6.750894 28 C 6.078688 9.990650 13.497242 7.423568 8.854179 29 C 6.288973 9.400539 12.238043 6.019585 7.926914 30 C 6.759036 10.296765 13.425185 7.217801 8.903237 31 C 8.193333 11.694986 14.690518 8.455085 10.162275 32 H 2.792827 2.400576 6.054752 3.302509 4.046589 33 H 3.272734 3.866328 7.412065 2.532303 2.078990 34 H 3.202511 2.278893 6.433490 3.348323 2.061013 35 H 4.394520 4.990923 6.926840 2.494251 5.183399 36 H 4.823688 3.993378 5.444782 3.097663 5.134567 37 H 3.897741 4.704101 7.068890 3.827248 5.915907 38 H 5.159536 4.537543 6.334251 0.973320 2.545759 39 H 6.413492 4.488413 4.495865 2.344382 3.920358 40 H 6.938325 2.580921 2.606896 5.831411 4.982444 41 H 8.317809 5.190555 2.588559 4.773378 5.436458 42 H 5.663631 2.948865 5.835297 4.871979 2.129250 43 H 2.453452 6.800076 11.076526 6.085744 6.612046 44 H 7.964305 5.984446 6.601536 4.685586 3.126338 45 H 4.431238 8.694161 12.634212 6.992498 8.053254 46 H 4.896681 7.408946 10.089013 3.905208 6.074189 47 H 6.782671 10.855009 14.494894 8.465761 9.770582 48 H 7.114450 9.877146 12.357469 6.183165 8.238114 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611935 10.915039 12.999571 0.000000 10 C 3.206878 2.970232 4.412211 10.356032 0.000000 11 C 2.485937 4.469582 5.834613 10.039352 1.555972 12 C 3.570968 2.425989 3.601392 10.420249 1.547642 13 C 4.644540 3.296825 4.152697 11.784449 1.531779 14 C 2.988902 5.398866 6.897972 10.052168 2.545247 15 C 1.294837 4.943181 6.469115 8.866297 2.533184 16 C 5.509675 4.078853 4.236190 12.895687 2.562384 17 C 5.449967 3.631916 4.538963 12.153007 2.550188 18 C 1.380146 6.083401 7.830948 6.863177 4.398811 19 C 6.836025 4.971719 4.698931 14.188375 3.855027 20 C 6.787094 4.600597 4.975261 13.505614 3.841294 21 C 6.083259 2.198704 1.321112 12.468740 3.526666 22 C 2.314811 6.483287 7.928787 7.765423 4.756485 23 C 7.360226 5.165082 5.029902 14.439216 4.321658 24 C 2.458583 6.850407 8.760827 5.388365 5.516178 25 C 6.519626 1.322211 1.355001 12.063577 4.072531 26 C 3.738119 8.050667 9.872846 4.831491 6.807099 27 C 2.836739 6.661392 8.755108 4.834419 5.569653 28 C 4.875242 8.935567 10.846623 3.508631 7.909193 29 C 4.221010 7.702902 9.836900 3.510697 6.868961 30 C 5.067929 8.779908 10.830035 2.596129 7.935764 31 C 6.472270 9.935664 12.011085 1.157693 9.264839 32 H 3.327988 4.937062 5.916051 10.937984 2.141586 33 H 3.008469 2.718533 4.206164 9.440985 2.157512 34 H 3.970268 3.301659 3.915421 11.023427 2.200257 35 H 2.739543 5.327525 7.091278 9.251135 2.806108 36 H 4.027291 5.484963 6.791279 11.008437 2.765078 37 H 3.217711 6.406601 7.851173 10.085494 3.493784 38 H 3.787316 2.055986 4.156652 9.706715 1.936221 39 H 5.211056 3.592989 4.925131 11.439172 2.720075 40 H 7.578509 5.772206 5.175244 15.037595 4.716122 41 H 7.525456 5.219544 5.625371 13.909771 4.717131 42 H 6.380240 3.225978 2.153127 13.024818 3.915779 43 H 3.357114 7.312648 8.653671 7.729460 5.767031 44 H 7.255867 2.101734 2.149595 12.312942 4.911032 45 H 4.091226 8.449816 10.113391 5.636344 7.096441 46 H 2.460368 5.891668 8.049102 5.655991 4.780294 47 H 5.841302 9.895500 11.743937 3.485312 8.892978 48 H 4.856585 7.845500 10.043531 3.488452 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861014 4.489590 17 C 3.542055 3.664406 1.395382 3.579563 4.885485 18 C 3.669599 4.402616 5.874946 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874263 5.824134 20 C 4.716666 4.819877 2.436325 4.643603 6.140346 21 C 4.798553 2.529156 3.432009 6.006000 5.385179 22 C 3.914222 4.490117 6.155124 4.777222 2.434981 23 C 5.055256 5.077693 2.789881 5.174562 6.508718 24 C 4.936171 5.543185 7.011896 5.306605 3.583483 25 C 5.598203 3.471860 4.012539 6.514083 6.175619 26 C 6.157453 6.692740 8.310462 6.564319 4.720317 27 C 5.215002 5.784308 7.011196 5.353058 4.121108 28 C 7.350313 7.827064 9.413144 7.635953 5.970094 29 C 6.577817 7.063567 8.284022 6.618859 5.506843 30 C 7.530645 7.988486 9.401569 7.659509 6.298418 31 C 8.914324 9.324811 10.709417 8.971041 7.718790 32 H 1.095429 2.815029 2.635603 2.162007 2.117997 33 H 2.858089 1.092910 3.454347 4.178867 2.634325 34 H 2.720604 1.090055 2.898664 4.204882 3.016951 35 H 2.157481 4.159945 3.523222 1.090374 2.728724 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695300 3.756875 3.746367 39 H 3.722609 3.918790 2.131554 3.558778 4.902927 40 H 5.163318 5.044050 3.425830 5.671128 6.474744 41 H 5.596467 5.740630 3.423493 5.335341 6.995430 42 H 4.941302 2.862469 3.749856 6.234151 5.516852 43 H 4.949646 5.348144 7.151089 5.826765 3.494799 44 H 6.458198 4.454804 4.800433 7.240782 7.035367 45 H 6.334821 6.870468 8.579536 6.860222 4.840757 46 H 4.564562 5.169143 6.155726 4.606669 3.715721 47 H 8.289904 8.739025 10.402949 8.606367 6.867288 48 H 7.048069 7.497427 8.533742 6.958108 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395260 4.195141 6.845475 4.125610 4.815658 22 C 6.639810 7.243177 1.368150 7.994422 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743324 1.475005 9.248444 9.114735 25 C 4.528069 4.168434 7.366846 5.127889 4.802070 26 C 9.115716 9.104486 2.508685 10.478135 10.471450 27 C 8.083075 7.509225 2.482378 9.381940 8.883224 28 C 10.309379 10.096721 3.779164 11.663762 11.475752 29 C 9.405344 8.679559 3.761819 10.686179 10.041442 30 C 10.439409 9.907367 4.267072 11.758589 11.281675 31 C 11.792805 11.132540 5.705490 13.096803 12.495906 32 H 2.764083 3.831336 4.316127 3.979550 4.794492 33 H 4.122070 4.472018 3.633004 5.449173 5.724043 34 H 2.942730 4.213630 4.649260 4.232336 5.214210 35 H 4.573041 3.784625 4.058823 5.593236 4.949806 36 H 3.411239 2.946138 5.332218 4.186749 3.798864 37 H 4.591619 4.581281 4.295046 5.548308 5.534787 38 H 3.968099 2.869796 4.905278 5.021220 4.183399 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325601 4.698804 7.067321 3.990324 5.210509 43 H 7.553866 8.277743 2.212282 8.899488 9.537673 44 H 5.402876 4.689231 8.110834 5.874906 5.206811 45 H 9.241442 9.497652 2.735818 10.606286 10.838650 46 H 7.310391 6.540974 2.668080 8.565024 7.904678 47 H 11.247519 11.131484 4.656820 12.610483 12.508957 48 H 9.743477 8.762298 4.632232 10.969229 10.090128 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762105 8.816987 0.000000 24 C 7.901844 2.538138 9.764024 0.000000 25 C 2.088853 7.688342 5.225826 8.135780 0.000000 26 C 8.987677 3.027552 11.067963 1.400711 9.302627 27 C 8.057195 3.765477 9.706731 1.400391 7.941285 28 C 10.057430 4.409038 12.169335 2.421374 10.168838 29 C 9.232961 4.947556 10.940974 2.420740 8.935961 30 C 10.168124 5.206440 12.112118 2.792237 10.002130 31 C 11.427091 6.620811 13.389052 4.230672 11.116502 32 H 4.774399 4.233342 4.826705 5.696608 5.926568 33 H 3.249126 3.803897 6.104296 4.655687 3.886932 34 H 2.645452 4.416703 5.193217 5.935338 4.133626 35 H 6.318067 4.859669 5.718610 4.846714 6.505312 36 H 5.991695 5.799783 4.319034 6.367232 6.458165 37 H 6.878984 4.684602 5.937451 5.333848 7.534817 38 H 3.772112 5.614038 5.071897 5.602341 3.255205 39 H 4.692589 7.214054 3.374032 7.352010 4.258937 40 H 4.573312 8.508903 2.162246 9.975551 5.821593 41 H 5.656083 9.385068 2.140268 9.782906 5.322695 42 H 1.081180 6.835812 4.883549 8.238882 3.149780 43 H 7.533696 1.079755 9.785985 2.942348 8.472291 44 H 3.132769 8.540844 5.760218 8.750984 1.080326 45 H 9.139695 2.733138 11.313746 2.160953 9.677097 46 H 7.408264 4.024968 8.793177 2.145000 7.176488 47 H 10.934935 5.075457 13.165323 3.406412 11.108171 48 H 9.558115 5.889542 11.092590 3.405886 9.034303 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808073 6.145218 8.076330 7.524018 8.389056 33 H 5.762480 4.920401 6.855392 6.162392 7.026959 34 H 6.969738 6.394995 8.198084 7.714310 8.525835 35 H 6.166421 4.641397 7.104265 5.823572 6.957315 36 H 7.644621 6.332845 8.698393 7.566174 8.664111 37 H 6.465097 5.533132 7.557129 6.773192 7.691360 38 H 6.942770 5.234887 7.799469 6.320815 7.528889 39 H 8.742886 6.938958 9.627176 8.017313 9.304922 40 H 11.146991 10.216022 12.381078 11.547088 12.564306 41 H 11.163828 9.421954 12.094904 10.501547 11.793964 42 H 9.254970 8.556929 10.405184 9.788089 10.647083 43 H 2.921798 4.302915 4.252734 5.302085 5.281047 44 H 9.923989 8.412301 10.688792 9.297024 10.401695 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350933 3.339254 0.000000 34 H 9.903361 2.571709 1.783319 0.000000 35 H 8.205781 3.061775 4.243981 4.689972 0.000000 36 H 9.947368 2.508141 4.738791 4.530843 1.778305 37 H 9.003884 2.491090 4.902687 4.834318 1.775048 38 H 8.707037 4.038076 2.552166 3.501182 3.437444 39 H 10.461388 4.281568 4.512045 4.671560 3.441018 40 H 13.929011 4.518519 6.127574 4.698459 6.482433 41 H 12.944387 5.766872 6.579904 6.222662 5.499215 42 H 11.953226 4.682254 3.641795 2.538197 6.704509 43 H 6.623929 5.170863 4.620518 5.178665 5.922191 44 H 11.427132 6.866350 4.775777 5.185238 7.120092 45 H 4.588472 6.831234 5.977728 6.980208 6.623162 46 H 4.604583 5.578322 4.409363 5.890573 3.798582 47 H 2.671783 8.954800 7.755333 9.041935 8.119774 48 H 2.672732 8.058504 6.643884 8.252356 6.052181 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793308 0.000000 39 H 3.060513 4.610967 2.410148 0.000000 40 H 5.014062 6.223897 5.995097 4.955109 0.000000 41 H 4.447168 6.218913 4.745804 2.505543 4.295545 42 H 6.216398 6.996433 4.582059 5.353153 4.200740 43 H 6.845474 5.663101 6.591567 8.268997 9.347213 44 H 7.142478 8.295391 3.773778 4.623089 6.596856 45 H 7.947869 6.665306 7.468889 9.248052 11.187225 46 H 5.510930 4.938989 4.308280 5.914409 9.450788 47 H 9.680892 8.464119 8.836019 10.687832 13.290756 48 H 7.818612 7.195856 6.408959 7.994758 11.886844 41 42 43 44 45 41 H 0.000000 42 H 6.136543 0.000000 43 H 10.426697 7.484605 0.000000 44 H 5.529352 4.165666 9.327982 0.000000 45 H 11.602001 9.284571 2.275492 10.377767 0.000000 46 H 8.398304 7.975427 4.768195 7.616674 4.293026 47 H 13.148803 11.235985 4.712165 11.638212 2.464151 48 H 10.446141 10.204556 6.321607 9.280065 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231960095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000128 -0.000002953 -0.000001629 2 9 0.000000069 -0.000002310 -0.000000968 3 9 0.000000042 0.000001182 -0.000001074 4 8 0.000000004 0.000001430 0.000000530 5 7 -0.000000047 -0.000000861 0.000002497 6 7 0.000000038 -0.000000083 -0.000001080 7 7 -0.000000486 -0.000000029 0.000003240 8 7 -0.000000465 -0.000001220 0.000004247 9 7 -0.000000058 0.000002656 0.000001135 10 6 -0.000000090 0.000000026 -0.000000154 11 6 0.000000109 -0.000000438 -0.000001738 12 6 -0.000000210 -0.000001342 0.000001009 13 6 0.000000006 0.000000311 -0.000000249 14 6 0.000000192 0.000001032 -0.000002801 15 6 0.000000114 -0.000001163 -0.000001560 16 6 0.000000119 -0.000000865 -0.000000876 17 6 0.000000051 0.000001850 -0.000000144 18 6 0.000000111 -0.000001053 -0.000000966 19 6 0.000000054 -0.000000608 -0.000001000 20 6 0.000000077 0.000002163 -0.000000467 21 6 -0.000000162 -0.000002027 0.000002986 22 6 0.000000062 -0.000002717 -0.000001309 23 6 0.000000036 0.000000899 -0.000000832 24 6 0.000000060 -0.000000290 -0.000000505 25 6 0.000000133 0.000000227 0.000004300 26 6 -0.000000111 -0.000001090 -0.000000625 27 6 -0.000000024 0.000001194 0.000000140 28 6 0.000000023 -0.000000329 -0.000000062 29 6 -0.000000137 0.000002018 0.000000294 30 6 -0.000000103 0.000001213 0.000000376 31 6 0.000000173 0.000002042 0.000000689 32 1 0.000000124 -0.000001382 -0.000002208 33 1 -0.000000117 -0.000001344 0.000001419 34 1 -0.000000021 -0.000002477 0.000000622 35 1 0.000000140 0.000001907 -0.000002297 36 1 0.000000200 0.000001445 -0.000002991 37 1 0.000000258 0.000000659 -0.000003937 38 1 -0.000000054 0.000001467 0.000001552 39 1 -0.000000035 0.000002763 0.000000107 40 1 0.000000065 -0.000001568 -0.000001348 41 1 0.000000039 0.000003310 -0.000000302 42 1 -0.000000126 -0.000002983 0.000002472 43 1 0.000000043 -0.000003597 -0.000001214 44 1 -0.000000355 0.000001032 0.000005196 45 1 0.000000064 -0.000002227 -0.000001085 46 1 0.000000028 0.000001823 0.000000054 47 1 0.000000042 -0.000000888 -0.000000270 48 1 -0.000000003 0.000003194 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005196 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 0.000000326 RMS 0.000000070 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= 5.82D-11 DEPred=-6.44D-12 R=-9.04D+00 Trust test=-9.04D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00286 0.00405 0.00620 0.00708 Eigenvalues --- 0.00910 0.01090 0.01270 0.01502 0.01527 Eigenvalues --- 0.01764 0.01855 0.01923 0.02096 0.02115 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02199 Eigenvalues --- 0.02206 0.02215 0.02221 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02294 0.02361 0.02510 Eigenvalues --- 0.02512 0.02722 0.02871 0.03361 0.03998 Eigenvalues --- 0.04874 0.05121 0.05318 0.05543 0.05623 Eigenvalues --- 0.05752 0.05913 0.06080 0.06706 0.06876 Eigenvalues --- 0.07990 0.08288 0.08369 0.09298 0.12771 Eigenvalues --- 0.14650 0.15722 0.15908 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16014 0.16022 Eigenvalues --- 0.16059 0.16095 0.16143 0.16471 0.17627 Eigenvalues --- 0.18331 0.20186 0.21190 0.22090 0.22300 Eigenvalues --- 0.22678 0.23142 0.23511 0.24067 0.24118 Eigenvalues --- 0.24405 0.24639 0.24892 0.25006 0.25260 Eigenvalues --- 0.25446 0.25904 0.26315 0.27513 0.28225 Eigenvalues --- 0.28687 0.29415 0.30046 0.31076 0.31703 Eigenvalues --- 0.32372 0.33350 0.33925 0.34138 0.34506 Eigenvalues --- 0.34553 0.34578 0.34785 0.35129 0.35245 Eigenvalues --- 0.35478 0.35495 0.35515 0.35605 0.35631 Eigenvalues --- 0.35679 0.35873 0.36060 0.36237 0.36625 Eigenvalues --- 0.37461 0.40293 0.40562 0.42188 0.42551 Eigenvalues --- 0.43165 0.44410 0.45500 0.46018 0.46632 Eigenvalues --- 0.46779 0.46861 0.47506 0.47557 0.47909 Eigenvalues --- 0.48483 0.49709 0.49908 0.51967 0.52966 Eigenvalues --- 0.53526 0.54006 0.56740 0.59180 0.63214 Eigenvalues --- 0.65746 0.78035 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.58085392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27330 0.72670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 -0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 -0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 -0.00000 0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.781888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570312 2.611270 2 9 0 -3.549738 -0.898601 1.750517 3 9 0 -6.946884 -0.979040 -1.466034 4 8 0 -0.786288 0.289472 -1.237577 5 7 0 -2.181880 2.002425 0.774024 6 7 0 1.563624 -1.046312 0.241181 7 7 0 -1.975595 2.737069 -0.338066 8 7 0 -3.800778 3.472943 0.762431 9 7 0 8.679453 0.813955 -1.719925 10 6 0 -1.504199 -0.187924 -0.127183 11 6 0 -0.870562 -1.549406 0.280151 12 6 0 -1.370788 0.828623 1.032140 13 6 0 -2.977453 -0.400220 -0.488847 14 6 0 -0.778644 -2.495189 -0.919888 15 6 0 0.492554 -1.364309 0.895618 16 6 0 -3.933675 -0.750488 0.461868 17 6 0 -3.426309 -0.253490 -1.801893 18 6 0 2.660452 -0.940693 1.072213 19 6 0 -5.271357 -0.950453 0.169966 20 6 0 -4.760424 -0.446070 -2.148543 21 6 0 -3.280088 2.444276 1.407463 22 6 0 2.403993 -1.186018 2.393531 23 6 0 -5.659037 -0.791077 -1.151999 24 6 0 3.964013 -0.574783 0.486995 25 6 0 -2.969831 3.607837 -0.299340 26 6 0 5.149479 -0.668258 1.227214 27 6 0 4.019599 -0.123428 -0.837499 28 6 0 6.364285 -0.310009 0.664859 29 6 0 5.230589 0.235764 -1.410049 30 6 0 6.406777 0.144773 -0.658313 31 6 0 7.665770 0.515535 -1.247015 32 1 0 -1.528073 -1.981992 1.042065 33 1 0 -0.323293 1.131710 1.105247 34 1 0 -1.695438 0.405597 1.982862 35 1 0 -0.109858 -2.072049 -1.669950 36 1 0 -1.764807 -2.646822 -1.364745 37 1 0 -0.385494 -3.463418 -0.602752 38 1 0 -1.011314 1.229667 -1.350478 39 1 0 -2.700300 0.009830 -2.562146 40 1 0 -5.980348 -1.217472 0.943295 41 1 0 -5.107047 -0.333139 -3.168518 42 1 0 -3.646997 1.993315 2.319033 43 1 0 3.081733 -1.154241 3.233489 44 1 0 -3.091948 4.364680 -1.060512 45 1 0 5.129107 -1.036135 2.247515 46 1 0 3.099791 -0.057587 -1.406850 47 1 0 7.281034 -0.385292 1.238728 48 1 0 5.272543 0.587572 -2.434774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540708 4.239915 6.293986 0.000000 5 N 4.970716 3.352690 6.050806 2.988047 0.000000 6 N 2.561569 5.333516 8.680315 3.081092 4.858757 7 N 5.886859 4.478638 6.308367 2.866061 1.348703 8 N 7.036973 4.488845 5.889329 4.818887 2.187096 9 N 9.348560 12.826923 15.730916 9.492523 11.207177 10 C 3.803964 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124661 6.347927 2.385807 3.818241 12 C 3.567374 2.871792 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828513 14 C 3.955594 4.166427 6.375278 2.802735 5.006690 15 C 1.746355 4.157867 7.814798 2.986796 4.301428 16 C 5.213863 1.352761 3.584477 3.725007 3.277919 17 C 6.213850 3.612620 3.610218 2.753720 3.643227 18 C 2.536359 6.247266 9.937056 4.327638 5.674420 19 C 6.522557 2.337691 2.341945 4.861527 4.316160 20 C 7.364250 4.107702 2.351698 4.143023 4.602762 21 C 5.811146 3.371235 5.781131 4.225927 1.342586 22 C 1.716544 5.995247 10.118201 5.053702 5.815428 23 C 7.468888 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626126 11.091682 5.127030 6.670561 25 C 7.006191 4.984596 6.182036 4.081630 2.085743 26 C 4.703887 8.717987 12.396459 6.498136 7.815802 27 C 4.970799 8.037013 11.017753 4.840154 6.750896 28 C 6.078688 9.990644 13.497242 7.423566 8.854164 29 C 6.288974 9.400538 12.238045 6.019588 7.926914 30 C 6.759037 10.296761 13.425187 7.217802 8.903229 31 C 8.193334 11.694982 14.690520 8.455085 10.162266 32 H 2.792827 2.400577 6.054749 3.302508 4.046590 33 H 3.272738 3.866327 7.412065 2.532303 2.078990 34 H 3.202510 2.278892 6.433490 3.348323 2.061013 35 H 4.394519 4.990927 6.926844 2.494250 5.183399 36 H 4.823687 3.993383 5.444785 3.097660 5.134567 37 H 3.897739 4.704104 7.068892 3.827247 5.915907 38 H 5.159540 4.537543 6.334251 0.973320 2.545759 39 H 6.413493 4.488413 4.495865 2.344382 3.920361 40 H 6.938321 2.580921 2.606896 5.831411 4.982444 41 H 8.317808 5.190555 2.588559 4.773378 5.436460 42 H 5.663627 2.948873 5.835313 4.871983 2.129250 43 H 2.453452 6.800071 11.076524 6.085748 6.612045 44 H 7.964307 5.984445 6.601540 4.685588 3.126338 45 H 4.431238 8.694152 12.634211 6.992496 8.053233 46 H 4.896682 7.408948 10.089017 3.905215 6.074200 47 H 6.782671 10.855001 14.494893 8.465759 9.770562 48 H 7.114451 9.877146 12.357473 6.183169 8.238120 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033646 2.254750 0.000000 9 N 7.611935 10.915034 12.999557 0.000000 10 C 3.206877 2.970231 4.412215 10.356030 0.000000 11 C 2.485937 4.469581 5.834616 10.039351 1.555972 12 C 3.570963 2.425989 3.601392 10.420242 1.547642 13 C 4.644540 3.296822 4.152705 11.784449 1.531779 14 C 2.988904 5.398864 6.897978 10.052169 2.545247 15 C 1.294837 4.943181 6.469115 8.866297 2.533184 16 C 5.509674 4.078850 4.236197 12.895685 2.562384 17 C 5.449968 3.631915 4.538975 12.153009 2.550188 18 C 1.380146 6.083400 7.830941 6.863177 4.398810 19 C 6.836025 4.971716 4.698941 14.188374 3.855027 20 C 6.787095 4.600595 4.975274 13.505617 3.841294 21 C 6.083253 2.198704 1.321113 12.468726 3.526670 22 C 2.314811 6.483288 7.928782 7.765424 4.756485 23 C 7.360226 5.165080 5.029914 14.439217 4.321658 24 C 2.458583 6.850404 8.760818 5.388365 5.516177 25 C 6.519623 1.322211 1.355001 12.063568 4.072533 26 C 3.738121 8.050655 9.872825 4.831491 6.807095 27 C 2.836737 6.661398 8.755110 4.834419 5.569654 28 C 4.875243 8.935555 10.846601 3.508631 7.909189 29 C 4.221008 7.702907 9.836900 3.510697 6.868961 30 C 5.067929 8.779904 10.830023 2.596129 7.935762 31 C 6.472269 9.935659 12.011072 1.157693 9.264837 32 H 3.327988 4.937061 5.916054 10.937984 2.141586 33 H 3.008463 2.718535 4.206162 9.440975 2.157512 34 H 3.970262 3.301659 3.915421 11.023418 2.200257 35 H 2.739544 5.327523 7.091284 9.251136 2.806108 36 H 4.027292 5.484960 6.791287 11.008438 2.765078 37 H 3.217714 6.406600 7.851178 10.085498 3.493784 38 H 3.787317 2.055985 4.156655 9.706714 1.936221 39 H 5.211058 3.592988 4.925142 11.439176 2.720075 40 H 7.578508 5.772203 5.175252 15.037594 4.716122 41 H 7.525458 5.219543 5.625385 13.909775 4.717131 42 H 6.380234 3.225978 2.153127 13.024802 3.915784 43 H 3.357114 7.312651 8.653665 7.729462 5.767032 44 H 7.255865 2.101734 2.149595 12.312934 4.911034 45 H 4.091229 8.449799 10.113363 5.636344 7.096436 46 H 2.460364 5.891684 8.049116 5.655991 4.780298 47 H 5.841303 9.895484 11.743909 3.485312 8.892974 48 H 4.856582 7.845510 10.043538 3.488452 7.200736 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880908 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861017 4.489589 17 C 3.542054 3.664407 1.395382 3.579564 4.885485 18 C 3.669599 4.402611 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874266 5.824132 20 C 4.716666 4.819877 2.436325 4.643604 6.140346 21 C 4.798556 2.529156 3.432017 6.006006 5.385177 22 C 3.914222 4.490115 6.155123 4.777222 2.434981 23 C 5.055256 5.077694 2.789881 5.174564 6.508717 24 C 4.936171 5.543179 7.011896 5.306606 3.583483 25 C 5.598205 3.471860 4.012543 6.514086 6.175619 26 C 6.157455 6.692727 8.310459 6.564326 4.720318 27 C 5.215000 5.784308 7.011198 5.353053 4.121107 28 C 7.350314 7.827052 9.413142 7.635959 5.970095 29 C 6.577815 7.063565 8.284023 6.618856 5.506843 30 C 7.530645 7.988479 9.401569 7.659510 6.298418 31 C 8.914324 9.324803 10.709417 8.971042 7.718790 32 H 1.095429 2.815030 2.635602 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178865 2.634324 34 H 2.720603 1.090055 2.898664 4.204882 3.016948 35 H 2.157481 4.159944 3.523225 1.090374 2.728724 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162927 4.697370 4.014275 1.092066 2.724397 38 H 3.225215 2.442730 2.695300 3.756874 3.746369 39 H 3.722608 3.918790 2.131554 3.558777 4.902928 40 H 5.163318 5.044050 3.425830 5.671132 6.474743 41 H 5.596466 5.740631 3.423493 5.335342 6.995430 42 H 4.941306 2.862469 3.749866 6.234158 5.516850 43 H 4.949646 5.348143 7.151088 5.826765 3.494799 44 H 6.458199 4.454804 4.800436 7.240784 7.035368 45 H 6.334824 6.870451 8.579533 6.860234 4.840760 46 H 4.564559 5.169151 6.155730 4.606657 3.715719 47 H 8.289906 8.739010 10.402946 8.606375 6.867289 48 H 7.048066 7.497430 8.533744 6.958100 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395268 4.195151 6.845468 4.125619 4.815670 22 C 6.639807 7.243177 1.368150 7.994419 8.515095 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743326 1.475005 9.248443 9.114737 25 C 4.528071 4.168440 7.366843 5.127892 4.802077 26 C 9.115712 9.104486 2.508685 10.478132 10.471451 27 C 8.083076 7.509228 2.482378 9.381941 8.883228 28 C 10.309375 10.096722 3.779164 11.663759 11.475753 29 C 9.405344 8.679562 3.761819 10.686180 10.041445 30 C 10.439408 9.907369 4.267072 11.758588 11.281678 31 C 11.792803 11.132542 5.705490 13.096802 12.495908 32 H 2.764082 3.831333 4.316127 3.979549 4.794490 33 H 4.122070 4.472019 3.632999 5.449174 5.724043 34 H 2.942730 4.213631 4.649253 4.232336 5.214210 35 H 4.573045 3.784628 4.058824 5.593241 4.949810 36 H 3.411244 2.946137 5.332219 4.186753 3.798865 37 H 4.591622 4.581280 4.295048 5.548310 5.534787 38 H 3.968098 2.869796 4.905280 5.021219 4.183399 39 H 3.353201 1.083702 6.545970 3.872585 2.150122 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325613 4.698816 7.067311 3.990338 5.210524 43 H 7.553863 8.277743 2.212282 8.899484 9.537673 44 H 5.402877 4.689236 8.110832 5.874907 5.206816 45 H 9.241436 9.497652 2.735818 10.606282 10.838650 46 H 7.310393 6.540979 2.668080 8.565027 7.904682 47 H 11.247514 11.131484 4.656820 12.610479 12.508957 48 H 9.743479 8.762303 4.632232 10.969231 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762117 8.816985 0.000000 24 C 7.901834 2.538138 9.764025 0.000000 25 C 2.088854 7.688341 5.225831 8.135775 0.000000 26 C 8.987656 3.027551 11.067962 1.400712 9.302611 27 C 8.057195 3.765479 9.706733 1.400391 7.941290 28 C 10.057410 4.409038 12.169334 2.421374 10.168821 29 C 9.232959 4.947558 10.940976 2.420740 8.935964 30 C 10.168112 5.206441 12.112119 2.792237 10.002122 31 C 11.427078 6.620811 13.389053 4.230673 11.116494 32 H 4.774403 4.233342 4.826703 5.696608 5.926570 33 H 3.249123 3.803896 6.104297 4.655679 3.886931 34 H 2.645451 4.416698 5.193217 5.935330 4.133626 35 H 6.318071 4.859669 5.718614 4.846715 6.505315 36 H 5.991702 5.799783 4.319037 6.367233 6.458168 37 H 6.878989 4.684603 5.937452 5.333851 7.534820 38 H 3.772114 5.614042 5.071896 5.602342 3.255207 39 H 4.692599 7.214055 3.374032 7.352013 4.258944 40 H 4.573320 8.508899 2.162246 9.975549 5.821595 41 H 5.656095 9.385069 2.140268 9.782908 5.322703 42 H 1.081180 6.835802 4.883565 8.238869 3.149780 43 H 7.533689 1.079755 9.785983 2.942348 8.472290 44 H 3.132769 8.540844 5.760221 8.750980 1.080327 45 H 9.139667 2.733136 11.313745 2.160954 9.677074 46 H 7.408274 4.024970 8.793181 2.145000 7.176505 47 H 10.934909 5.075456 13.165321 3.406412 11.108149 48 H 9.558119 5.889544 11.092594 3.405886 9.034313 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389056 33 H 5.762465 4.920400 6.855378 6.162390 7.026950 34 H 6.969724 6.394993 8.198071 7.714307 8.525826 35 H 6.166427 4.641392 7.104270 5.823567 6.957316 36 H 7.644627 6.332840 8.698398 7.566170 8.664112 37 H 6.465108 5.533126 7.557139 6.773188 7.691364 38 H 6.942766 5.234893 7.799465 6.320819 7.528889 39 H 8.742888 6.938963 9.627178 8.017317 9.304926 40 H 11.146987 10.216022 12.381074 11.547088 12.564304 41 H 11.163830 9.421958 12.094907 10.501552 11.793968 42 H 9.254947 8.556926 10.405161 9.788084 10.647069 43 H 2.921796 4.302918 4.252733 5.302088 5.281048 44 H 9.923975 8.412308 10.688777 9.297029 10.401689 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350924 3.339256 0.000000 34 H 9.903353 2.571710 1.783319 0.000000 35 H 8.205782 3.061775 4.243978 4.689971 0.000000 36 H 9.947369 2.508142 4.738790 4.530844 1.778305 37 H 9.003887 2.491090 4.902686 4.834318 1.775048 38 H 8.707036 4.038076 2.552167 3.501182 3.437443 39 H 10.461391 4.281566 4.512045 4.671561 3.441020 40 H 13.929009 4.518518 6.127574 4.698459 6.482438 41 H 12.944392 5.766869 6.579905 6.222662 5.499219 42 H 11.953210 4.682260 3.641792 2.538197 6.704515 43 H 6.623931 5.170863 4.620518 5.178660 5.922191 44 H 11.427125 6.866351 4.775778 5.185238 7.120094 45 H 4.588472 6.831237 5.977709 6.980190 6.623172 46 H 4.604583 5.578319 4.409372 5.890577 3.798569 47 H 2.671783 8.954803 7.755314 9.041918 8.119781 48 H 2.672732 8.058502 6.643886 8.252356 6.052172 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793308 0.000000 39 H 3.060509 4.610965 2.410148 0.000000 40 H 5.014068 6.223899 5.995097 4.955109 0.000000 41 H 4.447167 6.218912 4.745804 2.505543 4.295545 42 H 6.216409 6.996439 4.582063 5.353164 4.200754 43 H 6.845473 5.663100 6.591571 8.268999 9.347208 44 H 7.142480 8.295393 3.773780 4.623096 6.596857 45 H 7.947880 6.665325 7.468882 9.248054 11.187219 46 H 5.510919 4.938975 4.308293 5.914415 9.450790 47 H 9.680900 8.464134 8.836013 10.687834 13.290751 48 H 7.818604 7.195847 6.408966 7.994763 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136558 0.000000 43 H 10.426697 7.484594 0.000000 44 H 5.529359 4.165666 9.327983 0.000000 45 H 11.602003 9.284541 2.275486 10.377745 0.000000 46 H 8.398309 7.975434 4.768199 7.616693 4.293026 47 H 13.148806 11.235956 4.712163 11.638191 2.464150 48 H 10.446147 10.204558 6.321611 9.280078 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230902673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000150 -0.000002915 -0.000001680 2 9 0.000000087 -0.000002314 -0.000000963 3 9 0.000000074 0.000001189 -0.000001069 4 8 0.000000005 0.000001394 0.000000526 5 7 0.000000049 -0.000000978 0.000002660 6 7 -0.000000050 -0.000000197 -0.000001104 7 7 -0.000000262 0.000000240 0.000003236 8 7 -0.000000287 -0.000001261 0.000004251 9 7 -0.000000063 0.000002632 0.000001134 10 6 -0.000000050 0.000000042 -0.000000171 11 6 0.000000176 -0.000000453 -0.000001689 12 6 -0.000000180 -0.000001428 0.000000983 13 6 0.000000081 0.000000323 -0.000000164 14 6 0.000000194 0.000001071 -0.000002772 15 6 0.000000032 -0.000001116 -0.000001572 16 6 0.000000031 -0.000000880 -0.000000876 17 6 0.000000011 0.000001849 -0.000000196 18 6 0.000000164 -0.000001027 -0.000000929 19 6 0.000000069 -0.000000601 -0.000001032 20 6 0.000000029 0.000002148 -0.000000453 21 6 -0.000000473 -0.000001884 0.000002856 22 6 0.000000008 -0.000002704 -0.000001273 23 6 0.000000043 0.000000892 -0.000000809 24 6 0.000000015 -0.000000299 -0.000000544 25 6 -0.000000157 0.000000100 0.000004287 26 6 -0.000000013 -0.000001104 -0.000000613 27 6 0.000000049 0.000001260 0.000000089 28 6 0.000000120 -0.000000272 -0.000000291 29 6 -0.000000021 0.000002038 0.000000363 30 6 -0.000000119 0.000001188 0.000000415 31 6 0.000000024 0.000002023 0.000000769 32 1 0.000000123 -0.000001389 -0.000002218 33 1 -0.000000108 -0.000001342 0.000001411 34 1 -0.000000028 -0.000002439 0.000000618 35 1 0.000000134 0.000001896 -0.000002306 36 1 0.000000180 0.000001434 -0.000003014 37 1 0.000000255 0.000000650 -0.000003939 38 1 -0.000000065 0.000001481 0.000001548 39 1 -0.000000020 0.000002782 0.000000086 40 1 0.000000076 -0.000001565 -0.000001365 41 1 0.000000050 0.000003314 -0.000000298 42 1 -0.000000101 -0.000003029 0.000002468 43 1 0.000000073 -0.000003591 -0.000001186 44 1 -0.000000316 0.000000990 0.000005221 45 1 0.000000048 -0.000002283 -0.000001042 46 1 -0.000000007 0.000001853 0.000000060 47 1 -0.000000010 -0.000000923 -0.000000290 48 1 -0.000000019 0.000003206 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005221 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 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= -8.91D-11 DEPred=-1.78D-11 R= 5.00D+00 Trust test= 5.00D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00212 0.00280 0.00397 0.00602 0.00693 Eigenvalues --- 0.00894 0.01090 0.01255 0.01499 0.01528 Eigenvalues --- 0.01754 0.01852 0.01921 0.02095 0.02115 Eigenvalues --- 0.02149 0.02158 0.02183 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02293 0.02358 0.02504 Eigenvalues --- 0.02511 0.02721 0.02855 0.03356 0.03998 Eigenvalues --- 0.04875 0.05127 0.05277 0.05539 0.05622 Eigenvalues --- 0.05750 0.05914 0.06078 0.06656 0.06800 Eigenvalues --- 0.07992 0.08270 0.08354 0.09294 0.12761 Eigenvalues --- 0.14642 0.15703 0.15893 0.15996 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16016 0.16023 Eigenvalues --- 0.16060 0.16074 0.16138 0.16468 0.17628 Eigenvalues --- 0.18314 0.20158 0.21181 0.22086 0.22294 Eigenvalues --- 0.22673 0.23080 0.23505 0.24070 0.24115 Eigenvalues --- 0.24413 0.24648 0.24889 0.25008 0.25228 Eigenvalues --- 0.25410 0.25906 0.26275 0.27492 0.28115 Eigenvalues --- 0.28616 0.29413 0.29931 0.31022 0.31702 Eigenvalues --- 0.32596 0.33284 0.33906 0.34138 0.34501 Eigenvalues --- 0.34554 0.34577 0.34790 0.35133 0.35228 Eigenvalues --- 0.35437 0.35481 0.35504 0.35606 0.35624 Eigenvalues --- 0.35680 0.35858 0.36046 0.36250 0.36648 Eigenvalues --- 0.37425 0.40273 0.40570 0.42144 0.42549 Eigenvalues --- 0.43157 0.44396 0.45492 0.45944 0.46623 Eigenvalues --- 0.46772 0.46821 0.47524 0.47536 0.47898 Eigenvalues --- 0.48484 0.49084 0.49904 0.51829 0.52900 Eigenvalues --- 0.53522 0.54001 0.56751 0.59148 0.63494 Eigenvalues --- 0.65549 0.78210 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.33861599D-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= 2.11670780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D4 3.12562 0.00000 0.00000 -0.00000 -0.00000 3.12562 D5 -2.88317 0.00000 0.00000 0.00000 0.00000 -2.88317 D6 -0.80422 0.00000 0.00000 0.00000 0.00000 -0.80422 D7 1.31948 -0.00000 0.00000 0.00000 0.00000 1.31948 D8 3.02901 -0.00000 0.00000 -0.00000 -0.00000 3.02901 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 0.00000 0.00000 -0.00000 -0.00000 -1.02198 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1.26080 -0.00000 0.00000 0.00000 0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10901 -0.00000 0.00000 -0.00000 -0.00000 0.10900 D50 1.18991 -0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 -0.00000 -0.00000 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 -0.00000 0.00000 -0.00000 -0.00000 2.21622 D54 1.10974 -0.00000 0.00000 -0.00000 -0.00000 1.10974 D55 -0.99053 -0.00000 0.00000 -0.00000 -0.00000 -0.99053 D56 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86269 -0.00000 0.00000 -0.00000 -0.00000 1.86269 D64 -1.27727 -0.00000 0.00000 -0.00000 -0.00000 -1.27727 D65 -2.26062 -0.00000 0.00000 -0.00000 -0.00000 -2.26062 D66 0.88261 0.00000 0.00000 -0.00000 -0.00000 0.88261 D67 -0.17238 -0.00000 0.00000 -0.00000 -0.00000 -0.17238 D68 2.97085 0.00000 0.00000 -0.00000 -0.00000 2.97084 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D88 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95282 -0.00000 0.00000 0.00001 0.00001 -2.95281 D90 0.18911 -0.00000 0.00000 0.00001 0.00001 0.18911 D91 0.19844 -0.00000 0.00000 0.00001 0.00001 0.19845 D92 -2.94282 -0.00000 0.00000 0.00001 0.00001 -2.94281 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 -0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.270847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570304 2.611273 2 9 0 -3.549739 -0.898604 1.750516 3 9 0 -6.946882 -0.979040 -1.466038 4 8 0 -0.786286 0.289474 -1.237573 5 7 0 -2.181883 2.002426 0.774026 6 7 0 1.563625 -1.046312 0.241181 7 7 0 -1.975595 2.737071 -0.338063 8 7 0 -3.800786 3.472937 0.762426 9 7 0 8.679455 0.813949 -1.719929 10 6 0 -1.504199 -0.187923 -0.127180 11 6 0 -0.870561 -1.549404 0.280154 12 6 0 -1.370790 0.828624 1.032143 13 6 0 -2.977452 -0.400220 -0.488847 14 6 0 -0.778644 -2.495188 -0.919885 15 6 0 0.492555 -1.364307 0.895620 16 6 0 -3.933674 -0.750489 0.461867 17 6 0 -3.426307 -0.253488 -1.801893 18 6 0 2.660453 -0.940691 1.072214 19 6 0 -5.271357 -0.950455 0.169964 20 6 0 -4.760422 -0.446068 -2.148544 21 6 0 -3.280096 2.444272 1.407459 22 6 0 2.403995 -1.186011 2.393532 23 6 0 -5.659036 -0.791077 -1.152001 24 6 0 3.964014 -0.574783 0.486995 25 6 0 -2.969834 3.607836 -0.299341 26 6 0 5.149482 -0.668264 1.227211 27 6 0 4.019599 -0.123423 -0.837498 28 6 0 6.364288 -0.310016 0.664855 29 6 0 5.230589 0.235767 -1.410049 30 6 0 6.406778 0.144771 -0.658315 31 6 0 7.665771 0.515530 -1.247018 32 1 0 -1.528072 -1.981991 1.042068 33 1 0 -0.323296 1.131712 1.105251 34 1 0 -1.695440 0.405598 1.982865 35 1 0 -0.109859 -2.072048 -1.669948 36 1 0 -1.764807 -2.646822 -1.364741 37 1 0 -0.385493 -3.463417 -0.602748 38 1 0 -1.011312 1.229670 -1.350474 39 1 0 -2.700297 0.009834 -2.562145 40 1 0 -5.980348 -1.217476 0.943291 41 1 0 -5.107044 -0.333135 -3.168519 42 1 0 -3.647008 1.993309 2.319027 43 1 0 3.081735 -1.154232 3.233490 44 1 0 -3.091949 4.364678 -1.060513 45 1 0 5.129110 -1.036146 2.247510 46 1 0 3.099790 -0.057578 -1.406848 47 1 0 7.281037 -0.385304 1.238722 48 1 0 5.272542 0.587578 -2.434774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431593 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540704 4.239915 6.293987 0.000000 5 N 4.970712 3.352691 6.050806 2.988047 0.000000 6 N 2.561569 5.333517 8.680314 3.081091 4.858760 7 N 5.886854 4.478641 6.308368 2.866061 1.348703 8 N 7.036971 4.488844 5.889319 4.818884 2.187096 9 N 9.348560 12.826925 15.730915 9.492523 11.207182 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347927 2.385807 3.818242 12 C 3.567371 2.871793 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166424 6.375277 2.802736 5.006690 15 C 1.746355 4.157868 7.814799 2.986794 4.301428 16 C 5.213864 1.352761 3.584477 3.725007 3.277920 17 C 6.213850 3.612619 3.610218 2.753720 3.643226 18 C 2.536359 6.247268 9.937056 4.327636 5.674422 19 C 6.522558 2.337691 2.341945 4.861527 4.316161 20 C 7.364251 4.107702 2.351698 4.143023 4.602760 21 C 5.811145 3.371234 5.781122 4.225925 1.342586 22 C 1.716544 5.995249 10.118202 5.053699 5.815428 23 C 7.468889 3.589610 1.338842 4.991854 4.858378 24 C 3.982971 7.626128 11.091682 5.127029 6.670565 25 C 7.006187 4.984597 6.182033 4.081628 2.085743 26 C 4.703887 8.717990 12.396459 6.498135 7.815808 27 C 4.970799 8.037014 11.017751 4.840152 6.750897 28 C 6.078688 9.990647 13.497242 7.423565 8.854170 29 C 6.288973 9.400539 12.238043 6.019587 7.926917 30 C 6.759037 10.296763 13.425185 7.217801 8.903234 31 C 8.193334 11.694984 14.690519 8.455085 10.162271 32 H 2.792827 2.400576 6.054751 3.302509 4.046590 33 H 3.272733 3.866328 7.412065 2.532302 2.078990 34 H 3.202508 2.278893 6.433490 3.348323 2.061013 35 H 4.394520 4.990924 6.926841 2.494251 5.183399 36 H 4.823688 3.993379 5.444783 3.097662 5.134567 37 H 3.897742 4.704101 7.068891 3.827248 5.915907 38 H 5.159535 4.537543 6.334252 0.973320 2.545758 39 H 6.413492 4.488413 4.495865 2.344382 3.920358 40 H 6.938323 2.580921 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773378 5.436458 42 H 5.663628 2.948869 5.835302 4.871980 2.129250 43 H 2.453452 6.800073 11.076525 6.085744 6.612043 44 H 7.964303 5.984447 6.601537 4.685587 3.126338 45 H 4.431238 8.694156 12.634211 6.992495 8.053241 46 H 4.896681 7.408948 10.089015 3.905212 6.074199 47 H 6.782671 10.855004 14.494893 8.465758 9.770570 48 H 7.114451 9.877147 12.357471 6.183167 8.238121 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611935 10.915037 12.999566 0.000000 10 C 3.206877 2.970231 4.412212 10.356031 0.000000 11 C 2.485937 4.469582 5.834614 10.039352 1.555972 12 C 3.570966 2.425989 3.601392 10.420247 1.547642 13 C 4.644540 3.296823 4.152699 11.784449 1.531779 14 C 2.988902 5.398865 6.897973 10.052168 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509675 4.078853 4.236192 12.895686 2.562384 17 C 5.449967 3.631915 4.538965 12.153008 2.550188 18 C 1.380146 6.083399 7.830945 6.863177 4.398810 19 C 6.836025 4.971718 4.698934 14.188374 3.855027 20 C 6.787094 4.600595 4.975263 13.505614 3.841294 21 C 6.083257 2.198704 1.321112 12.468735 3.526667 22 C 2.314811 6.483285 7.928784 7.765424 4.756484 23 C 7.360226 5.165081 5.029905 14.439216 4.321658 24 C 2.458583 6.850405 8.760823 5.388365 5.516178 25 C 6.519625 1.322211 1.355001 12.063573 4.072531 26 C 3.738120 8.050658 9.872835 4.831491 6.807096 27 C 2.836738 6.661397 8.755112 4.834419 5.569654 28 C 4.875243 8.935559 10.846612 3.508631 7.909191 29 C 4.221009 7.702906 9.836903 3.510697 6.868962 30 C 5.067929 8.779906 10.830031 2.596129 7.935763 31 C 6.472270 9.935662 12.011080 1.157693 9.264838 32 H 3.327988 4.937062 5.916052 10.937985 2.141586 33 H 3.008467 2.718534 4.206163 9.440981 2.157512 34 H 3.970266 3.301659 3.915421 11.023424 2.200257 35 H 2.739543 5.327524 7.091280 9.251136 2.806108 36 H 4.027292 5.484961 6.791281 11.008437 2.765078 37 H 3.217712 6.406600 7.851174 10.085496 3.493784 38 H 3.787316 2.055985 4.156652 9.706713 1.936221 39 H 5.211057 3.592987 4.925132 11.439173 2.720076 40 H 7.578508 5.772206 5.175247 15.037595 4.716122 41 H 7.525457 5.219542 5.625373 13.909772 4.717131 42 H 6.380238 3.225978 2.153127 13.024812 3.915781 43 H 3.357114 7.312647 8.653666 7.729461 5.767030 44 H 7.255866 2.101734 2.149595 12.312938 4.911033 45 H 4.091228 8.449804 10.113375 5.636344 7.096437 46 H 2.460366 5.891680 8.049114 5.655991 4.780298 47 H 5.841303 9.895489 11.743921 3.485312 8.892975 48 H 4.856583 7.845509 10.043539 3.488452 7.200736 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507031 2.880909 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861014 4.489590 17 C 3.542055 3.664406 1.395382 3.579564 4.885485 18 C 3.669599 4.402613 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874264 5.824133 20 C 4.716666 4.819877 2.436325 4.643604 6.140347 21 C 4.798555 2.529156 3.432012 6.006002 5.385178 22 C 3.914222 4.490115 6.155123 4.777223 2.434981 23 C 5.055256 5.077693 2.789881 5.174563 6.508718 24 C 4.936171 5.543182 7.011896 5.306606 3.583483 25 C 5.598204 3.471860 4.012541 6.514084 6.175619 26 C 6.157454 6.692733 8.310460 6.564323 4.720317 27 C 5.215001 5.784310 7.011197 5.353054 4.121108 28 C 7.350314 7.827058 9.413143 7.635957 5.970095 29 C 6.577816 7.063568 8.284023 6.618856 5.506843 30 C 7.530645 7.988484 9.401569 7.659509 6.298418 31 C 8.914324 9.324808 10.709417 8.971041 7.718790 32 H 1.095429 2.815029 2.635603 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178866 2.634325 34 H 2.720604 1.090055 2.898664 4.204882 3.016950 35 H 2.157481 4.159945 3.523223 1.090374 2.728724 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442729 2.695301 3.756875 3.746367 39 H 3.722609 3.918790 2.131554 3.558779 4.902928 40 H 5.163318 5.044050 3.425830 5.671129 6.474743 41 H 5.596467 5.740630 3.423493 5.335343 6.995430 42 H 4.941303 2.862469 3.749859 6.234154 5.516852 43 H 4.949646 5.348142 7.151088 5.826766 3.494799 44 H 6.458198 4.454804 4.800434 7.240782 7.035367 45 H 6.334823 6.870458 8.579534 6.860230 4.840759 46 H 4.564560 5.169151 6.155729 4.606661 3.715720 47 H 8.289906 8.739017 10.402947 8.606372 6.867289 48 H 7.048067 7.497432 8.533744 6.958102 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625045 6.766194 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395263 4.195143 6.845472 4.125613 4.815661 22 C 6.639809 7.243176 1.368150 7.994421 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743324 1.475005 9.248443 9.114736 25 C 4.528071 4.168435 7.366844 5.127891 4.802072 26 C 9.115714 9.104485 2.508685 10.478133 10.471450 27 C 8.083076 7.509227 2.482378 9.381941 8.883226 28 C 10.309376 10.096721 3.779164 11.663760 11.475752 29 C 9.405344 8.679560 3.761819 10.686180 10.041443 30 C 10.439409 9.907368 4.267072 11.758588 11.281676 31 C 11.792804 11.132541 5.705490 13.096802 12.495906 32 H 2.764083 3.831336 4.316128 3.979550 4.794492 33 H 4.122070 4.472018 3.633002 5.449173 5.724043 34 H 2.942731 4.213630 4.649257 4.232336 5.214210 35 H 4.573042 3.784627 4.058824 5.593238 4.949808 36 H 3.411240 2.946139 5.332219 4.186750 3.798865 37 H 4.591620 4.581281 4.295047 5.548309 5.534788 38 H 3.968099 2.869797 4.905277 5.021220 4.183400 39 H 3.353201 1.083702 6.545969 3.872585 2.150121 40 H 2.153769 3.871490 8.646195 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325605 4.698807 7.067317 3.990329 5.210513 43 H 7.553864 8.277742 2.212282 8.899486 9.537673 44 H 5.402877 4.689232 8.110832 5.874907 5.206812 45 H 9.241439 9.497651 2.735818 10.606284 10.838650 46 H 7.310393 6.540977 2.668080 8.565025 7.904680 47 H 11.247516 11.131483 4.656820 12.610481 12.508956 48 H 9.743479 8.762300 4.632232 10.969230 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762109 8.816986 0.000000 24 C 7.901840 2.538138 9.764024 0.000000 25 C 2.088854 7.688339 5.225828 8.135777 0.000000 26 C 8.987666 3.027551 11.067962 1.400712 9.302616 27 C 8.057198 3.765478 9.706732 1.400391 7.941289 28 C 10.057420 4.409038 12.169334 2.421374 10.168828 29 C 9.232963 4.947557 10.940975 2.420740 8.935964 30 C 10.168119 5.206441 12.112118 2.792237 10.002126 31 C 11.427086 6.620811 13.389052 4.230673 11.116498 32 H 4.774401 4.233342 4.826705 5.696608 5.926569 33 H 3.249125 3.803895 6.104296 4.655683 3.886931 34 H 2.645452 4.416700 5.193217 5.935335 4.133626 35 H 6.318068 4.859670 5.718612 4.846714 6.505313 36 H 5.991697 5.799784 4.319035 6.367233 6.458166 37 H 6.878986 4.684604 5.937451 5.333849 7.534818 38 H 3.772112 5.614037 5.071897 5.602339 3.255205 39 H 4.692591 7.214054 3.374032 7.352011 4.258938 40 H 4.573315 8.508901 2.162246 9.975550 5.821595 41 H 5.656086 9.385068 2.140268 9.782906 5.322697 42 H 1.081180 6.835807 4.883554 8.238877 3.149780 43 H 7.533691 1.079755 9.785984 2.942348 8.472288 44 H 3.132769 8.540841 5.760219 8.750981 1.080327 45 H 9.139679 2.733137 11.313745 2.160954 9.677081 46 H 7.408274 4.024970 8.793179 2.145000 7.176501 47 H 10.934921 5.075457 13.165322 3.406412 11.108157 48 H 9.558121 5.889543 11.092592 3.405886 9.034312 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808074 6.145217 8.076331 7.524017 8.389056 33 H 5.762471 4.920403 6.855385 6.162393 7.026956 34 H 6.969731 6.394997 8.198077 7.714311 8.525831 35 H 6.166425 4.641393 7.104269 5.823568 6.957316 36 H 7.644625 6.332841 8.698396 7.566171 8.664111 37 H 6.465104 5.533127 7.557135 6.773188 7.691362 38 H 6.942765 5.234890 7.799465 6.320817 7.528888 39 H 8.742886 6.938960 9.627177 8.017315 9.304923 40 H 11.146989 10.216022 12.381076 11.547088 12.564305 41 H 11.163828 9.421955 12.094905 10.501549 11.793965 42 H 9.254959 8.556931 10.405173 9.788090 10.647078 43 H 2.921797 4.302917 4.252733 5.302087 5.281048 44 H 9.923979 8.412306 10.688782 9.297028 10.401692 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350930 3.339255 0.000000 34 H 9.903358 2.571710 1.783319 0.000000 35 H 8.205781 3.061775 4.243980 4.689972 0.000000 36 H 9.947368 2.508142 4.738791 4.530844 1.778305 37 H 9.003885 2.491090 4.902687 4.834318 1.775048 38 H 8.707036 4.038076 2.552166 3.501181 3.437444 39 H 10.461389 4.281568 4.512044 4.671561 3.441020 40 H 13.929010 4.518518 6.127574 4.698459 6.482435 41 H 12.944389 5.766872 6.579904 6.222662 5.499217 42 H 11.953220 4.682256 3.641794 2.538197 6.704511 43 H 6.623930 5.170863 4.620516 5.178661 5.922192 44 H 11.427128 6.866350 4.775777 5.185239 7.120092 45 H 4.588472 6.831236 5.977716 6.980197 6.623169 46 H 4.604583 5.578320 4.409373 5.890579 3.798573 47 H 2.671783 8.954802 7.755322 9.041926 8.119779 48 H 2.672732 8.058503 6.643889 8.252359 6.052174 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793308 0.000000 39 H 3.060513 4.610968 2.410149 0.000000 40 H 5.014063 6.223897 5.995098 4.955109 0.000000 41 H 4.447169 6.218913 4.745805 2.505543 4.295545 42 H 6.216401 6.996435 4.582060 5.353155 4.200746 43 H 6.845474 5.663102 6.591566 8.268997 9.347211 44 H 7.142478 8.295392 3.773779 4.623090 6.596857 45 H 7.947876 6.665318 7.468882 9.248053 11.187222 46 H 5.510922 4.938978 4.308288 5.914412 9.450790 47 H 9.680898 8.464129 8.836013 10.687832 13.290753 48 H 7.818606 7.195849 6.408964 7.994760 11.886845 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426697 7.484600 0.000000 44 H 5.529353 4.165666 9.327979 0.000000 45 H 11.602002 9.284555 2.275488 10.377751 0.000000 46 H 8.398306 7.975435 4.768198 7.616687 4.293026 47 H 13.148804 11.235970 4.712164 11.638198 2.464151 48 H 10.446143 10.204562 6.321610 9.280075 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232458925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3383 455. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000003034 -0.000001719 2 9 0.000000071 -0.000002308 -0.000000960 3 9 0.000000079 0.000001188 -0.000001065 4 8 -0.000000018 0.000001351 0.000000486 5 7 -0.000000074 -0.000001095 0.000002585 6 7 -0.000000058 -0.000000184 -0.000001088 7 7 -0.000000203 0.000000252 0.000003231 8 7 -0.000000065 -0.000001112 0.000004315 9 7 -0.000000086 0.000002643 0.000001153 10 6 -0.000000004 0.000000028 -0.000000128 11 6 0.000000165 -0.000000415 -0.000001670 12 6 -0.000000112 -0.000001423 0.000001019 13 6 0.000000055 0.000000318 -0.000000232 14 6 0.000000183 0.000001048 -0.000002785 15 6 0.000000046 -0.000001029 -0.000001533 16 6 0.000000020 -0.000000863 -0.000000842 17 6 0.000000024 0.000001836 -0.000000197 18 6 0.000000160 -0.000001043 -0.000000927 19 6 0.000000073 -0.000000591 -0.000001044 20 6 0.000000031 0.000002141 -0.000000455 21 6 -0.000000429 -0.000001845 0.000002862 22 6 0.000000013 -0.000002676 -0.000001256 23 6 0.000000041 0.000000893 -0.000000786 24 6 -0.000000008 -0.000000307 -0.000000566 25 6 -0.000000407 0.000000011 0.000004276 26 6 0.000000015 -0.000001066 -0.000000604 27 6 0.000000041 0.000001231 0.000000032 28 6 0.000000072 -0.000000282 -0.000000206 29 6 -0.000000059 0.000002003 0.000000378 30 6 -0.000000128 0.000001198 0.000000392 31 6 0.000000110 0.000002035 0.000000713 32 1 0.000000135 -0.000001376 -0.000002229 33 1 -0.000000105 -0.000001337 0.000001434 34 1 -0.000000045 -0.000002435 0.000000592 35 1 0.000000147 0.000001909 -0.000002312 36 1 0.000000185 0.000001436 -0.000003007 37 1 0.000000256 0.000000649 -0.000003943 38 1 -0.000000087 0.000001489 0.000001548 39 1 0.000000001 0.000002776 0.000000088 40 1 0.000000079 -0.000001559 -0.000001360 41 1 0.000000046 0.000003310 -0.000000306 42 1 -0.000000111 -0.000003017 0.000002468 43 1 0.000000076 -0.000003597 -0.000001189 44 1 -0.000000303 0.000000981 0.000005225 45 1 0.000000048 -0.000002259 -0.000001024 46 1 0.000000001 0.000001830 0.000000061 47 1 0.000000004 -0.000000902 -0.000000272 48 1 -0.000000017 0.000003198 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005225 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000059 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= 4.27D-11 DEPred=-1.27D-12 R=-3.36D+01 Trust test=-3.36D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00286 0.00405 0.00624 0.00716 Eigenvalues --- 0.00906 0.01089 0.01268 0.01503 0.01527 Eigenvalues --- 0.01761 0.01853 0.01924 0.02096 0.02115 Eigenvalues --- 0.02150 0.02158 0.02184 0.02189 0.02200 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02266 Eigenvalues --- 0.02274 0.02281 0.02293 0.02358 0.02510 Eigenvalues --- 0.02511 0.02718 0.02862 0.03372 0.03998 Eigenvalues --- 0.04874 0.05124 0.05329 0.05542 0.05622 Eigenvalues --- 0.05751 0.05913 0.06082 0.06703 0.06868 Eigenvalues --- 0.07988 0.08269 0.08366 0.09298 0.12768 Eigenvalues --- 0.14638 0.15718 0.15914 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16016 0.16024 Eigenvalues --- 0.16067 0.16090 0.16140 0.16487 0.17604 Eigenvalues --- 0.18328 0.20199 0.21186 0.22086 0.22299 Eigenvalues --- 0.22672 0.23155 0.23511 0.24074 0.24113 Eigenvalues --- 0.24412 0.24635 0.24894 0.25006 0.25249 Eigenvalues --- 0.25448 0.25908 0.26282 0.27507 0.28217 Eigenvalues --- 0.28673 0.29419 0.30062 0.31085 0.31707 Eigenvalues --- 0.32503 0.33312 0.33989 0.34137 0.34504 Eigenvalues --- 0.34555 0.34579 0.34789 0.35140 0.35242 Eigenvalues --- 0.35472 0.35487 0.35505 0.35610 0.35632 Eigenvalues --- 0.35681 0.35872 0.36062 0.36231 0.36680 Eigenvalues --- 0.37450 0.40312 0.40567 0.42161 0.42565 Eigenvalues --- 0.43157 0.44407 0.45487 0.45975 0.46630 Eigenvalues --- 0.46793 0.46835 0.47511 0.47542 0.47893 Eigenvalues --- 0.48483 0.49769 0.49904 0.51864 0.52911 Eigenvalues --- 0.53493 0.54013 0.56732 0.59216 0.63132 Eigenvalues --- 0.65654 0.78639 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.14581622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42569744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26532 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16026 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07809 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10366 A80 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 -0.00000 0.00000 0.00001 0.00001 3.12563 D5 -2.88317 0.00000 0.00000 -0.00000 -0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 -0.00000 -0.80423 D7 1.31948 -0.00000 0.00000 -0.00000 -0.00000 1.31948 D8 3.02901 0.00000 0.00000 0.00002 0.00002 3.02903 D9 0.01511 0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 0.00000 0.00000 0.00002 0.00002 -1.02197 D11 1.05302 0.00000 0.00000 0.00002 0.00002 1.05304 D12 3.12430 -0.00000 0.00000 0.00002 0.00002 3.12431 D13 1.96280 0.00000 0.00000 0.00005 0.00005 1.96285 D14 -2.24538 0.00000 0.00000 0.00005 0.00005 -2.24533 D15 -0.17411 0.00000 0.00000 0.00005 0.00005 -0.17406 D16 -0.02108 -0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 -0.00000 0.00000 -0.00002 -0.00002 -3.01888 D19 0.12817 0.00000 0.00000 -0.00003 -0.00003 0.12814 D20 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01677 0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00736 D29 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 0.00002 0.00002 -0.91054 D31 1.23835 0.00000 0.00000 0.00002 0.00002 1.23836 D32 -2.99445 -0.00000 0.00000 0.00002 0.00002 -2.99443 D33 -2.97653 0.00000 0.00000 0.00002 0.00002 -2.97651 D34 -0.82762 0.00000 0.00000 0.00002 0.00002 -0.82760 D35 1.22277 0.00000 0.00000 0.00002 0.00002 1.22278 D36 1.18330 -0.00000 0.00000 0.00002 0.00002 1.18332 D37 -2.95098 0.00000 0.00000 0.00002 0.00002 -2.95096 D38 -0.90059 -0.00000 0.00000 0.00002 0.00002 -0.90058 D39 1.29234 0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 0.00000 0.00000 -0.00000 -0.00000 -2.89808 D42 -2.94350 -0.00000 0.00000 -0.00000 -0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85073 -0.00000 0.00000 -0.00000 -0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 -0.00000 -0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.26080 0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 0.00000 0.00000 0.00001 0.00001 -3.03597 D49 0.10900 0.00000 0.00000 0.00001 0.00001 0.10901 D50 1.18990 -0.00000 0.00000 0.00001 0.00001 1.18991 D51 -1.94830 -0.00000 0.00000 0.00001 0.00001 -1.94829 D52 -0.92877 0.00000 0.00000 0.00001 0.00001 -0.92876 D53 2.21622 0.00000 0.00000 0.00001 0.00001 2.21622 D54 1.10974 -0.00000 0.00000 0.00001 0.00001 1.10974 D55 -0.99053 -0.00000 0.00000 0.00001 0.00001 -0.99053 D56 -3.08498 -0.00000 0.00000 0.00001 0.00001 -3.08497 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05508 D58 3.12783 0.00000 0.00000 0.00001 0.00001 3.12783 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03339 D60 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12394 D61 1.05897 0.00000 0.00000 0.00001 0.00001 1.05898 D62 -1.03547 0.00000 0.00000 0.00001 0.00001 -1.03546 D63 1.86269 -0.00000 0.00000 0.00002 0.00002 1.86271 D64 -1.27727 0.00000 0.00000 0.00002 0.00002 -1.27725 D65 -2.26062 -0.00000 0.00000 0.00002 0.00002 -2.26060 D66 0.88261 0.00000 0.00000 0.00002 0.00002 0.88263 D67 -0.17238 -0.00000 0.00000 0.00002 0.00002 -0.17236 D68 2.97084 0.00000 0.00000 0.00002 0.00002 2.97087 D69 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D72 -0.00269 -0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13666 -0.00000 0.00000 0.00000 0.00000 3.13667 D78 -0.00287 -0.00000 0.00000 0.00000 0.00000 -0.00287 D79 0.00309 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 -0.00000 -0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 -0.00001 -0.00001 -3.12540 D87 3.13823 -0.00000 0.00000 0.00000 0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D89 -2.95281 -0.00000 0.00000 -0.00010 -0.00010 -2.95291 D90 0.18911 -0.00000 0.00000 -0.00010 -0.00010 0.18902 D91 0.19845 -0.00000 0.00000 -0.00010 -0.00010 0.19834 D92 -2.94281 -0.00000 0.00000 -0.00010 -0.00010 -2.94291 D93 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02354 0.00000 0.00000 -0.00001 -0.00001 0.02353 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00879 D104 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00529 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.489238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745238 -1.570379 2.611244 2 9 0 -3.549727 -0.898592 1.750519 3 9 0 -6.946903 -0.979019 -1.466001 4 8 0 -0.786297 0.289456 -1.237604 5 7 0 -2.181854 2.002417 0.774018 6 7 0 1.563617 -1.046319 0.241170 7 7 0 -1.975587 2.737054 -0.338079 8 7 0 -3.800713 3.472977 0.762478 9 7 0 8.679441 0.814008 -1.719894 10 6 0 -1.504199 -0.187937 -0.127203 11 6 0 -0.870568 -1.549423 0.280123 12 6 0 -1.370769 0.828606 1.032121 13 6 0 -2.977459 -0.400222 -0.488853 14 6 0 -0.778650 -2.495198 -0.919923 15 6 0 0.492546 -1.364337 0.895596 16 6 0 -3.933674 -0.750479 0.461873 17 6 0 -3.426326 -0.253494 -1.801895 18 6 0 2.660442 -0.940712 1.072207 19 6 0 -5.271361 -0.950436 0.169984 20 6 0 -4.760445 -0.446065 -2.148532 21 6 0 -3.280027 2.444299 1.407494 22 6 0 2.403981 -1.186070 2.393519 23 6 0 -5.659052 -0.791063 -1.151978 24 6 0 3.964002 -0.574785 0.486999 25 6 0 -2.969799 3.607849 -0.299320 26 6 0 5.149456 -0.668167 1.227251 27 6 0 4.019602 -0.123505 -0.837521 28 6 0 6.364261 -0.309906 0.664903 29 6 0 5.230593 0.235699 -1.410064 30 6 0 6.406767 0.144799 -0.658295 31 6 0 7.665759 0.515574 -1.246990 32 1 0 -1.528082 -1.982013 1.042032 33 1 0 -0.323270 1.131685 1.105218 34 1 0 -1.695412 0.405581 1.982845 35 1 0 -0.109856 -2.072055 -1.669978 36 1 0 -1.764811 -2.646819 -1.364788 37 1 0 -0.385510 -3.463432 -0.602793 38 1 0 -1.011320 1.229654 -1.350501 39 1 0 -2.700321 0.009818 -2.562155 40 1 0 -5.980346 -1.217448 0.943321 41 1 0 -5.107078 -0.333136 -3.168504 42 1 0 -3.646919 1.993349 2.319078 43 1 0 3.081718 -1.154317 3.233479 44 1 0 -3.091922 4.364693 -1.060490 45 1 0 5.129075 -1.035976 2.247576 46 1 0 3.099805 -0.057731 -1.406898 47 1 0 7.280998 -0.385116 1.238800 48 1 0 5.272557 0.587447 -2.434809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431576 0.000000 3 F 8.725976 4.679025 0.000000 4 O 4.540729 4.239915 6.293986 0.000000 5 N 4.970728 3.352682 6.050812 2.988049 0.000000 6 N 2.561568 5.333502 8.680317 3.081098 4.858731 7 N 5.886882 4.478625 6.308359 2.866058 1.348703 8 N 7.036977 4.488856 5.889388 4.818904 2.187096 9 N 9.348563 12.826898 15.730926 9.492522 11.207125 10 C 3.803972 2.866191 5.660496 1.405802 2.463546 11 C 2.836440 3.124666 6.347925 2.385807 3.818241 12 C 3.567386 2.871788 6.371922 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828516 14 C 3.955586 4.166447 6.375292 2.802727 5.006691 15 C 1.746354 4.157858 7.814795 2.986807 4.301421 16 C 5.213852 1.352761 3.584477 3.725006 3.277917 17 C 6.213850 3.612620 3.610218 2.753719 3.643236 18 C 2.536360 6.247246 9.937054 4.327650 5.674395 19 C 6.522541 2.337691 2.341945 4.861526 4.316161 20 C 7.364245 4.107702 2.351698 4.143023 4.602771 21 C 5.811145 3.371249 5.781181 4.225941 1.342586 22 C 1.716544 5.995225 10.118191 5.053722 5.815420 23 C 7.468875 3.589610 1.338842 4.991853 4.858384 24 C 3.982972 7.626104 11.091684 5.127037 6.670524 25 C 7.006207 4.984593 6.182060 4.081640 2.085744 26 C 4.703887 8.717952 12.396456 6.498132 7.815724 27 C 4.970803 8.037005 11.017764 4.840173 6.750901 28 C 6.078689 9.990609 13.497242 7.423560 8.854085 29 C 6.288978 9.400527 12.238059 6.019601 7.926908 30 C 6.759040 10.296738 13.425194 7.217804 8.903183 31 C 8.193337 11.694958 14.690529 8.455085 10.162217 32 H 2.792822 2.400584 6.054737 3.302508 4.046594 33 H 3.272762 3.866323 7.412068 2.532303 2.078990 34 H 3.202511 2.278887 6.433491 3.348323 2.061013 35 H 4.394510 4.990944 6.926871 2.494245 5.183398 36 H 4.823681 3.993414 5.444803 3.097641 5.134569 37 H 3.897726 4.704121 7.068898 3.827243 5.915908 38 H 5.159564 4.537539 6.334249 0.973320 2.545760 39 H 6.413498 4.488413 4.495866 2.344380 3.920371 40 H 6.938300 2.580920 2.606897 5.831410 4.982442 41 H 8.317803 5.190555 2.588559 4.773378 5.436471 42 H 5.663617 2.948903 5.835382 4.872001 2.129250 43 H 2.453451 6.800046 11.076510 6.085771 6.612042 44 H 7.964327 5.984440 6.601558 4.685598 3.126338 45 H 4.431238 8.694110 12.634205 6.992488 8.053129 46 H 4.896688 7.408954 10.089034 3.905252 6.074251 47 H 6.782670 10.854958 14.494890 8.465748 9.770461 48 H 7.114456 9.877144 12.357491 6.183187 8.238140 6 7 8 9 10 6 N 0.000000 7 N 5.213003 0.000000 8 N 7.033622 2.254750 0.000000 9 N 7.611935 10.914996 12.999483 0.000000 10 C 3.206870 2.970227 4.412233 10.356017 0.000000 11 C 2.485938 4.469578 5.834631 10.039350 1.555972 12 C 3.570934 2.425990 3.601393 10.420198 1.547642 13 C 4.644539 3.296815 4.152740 11.784445 1.531780 14 C 2.988912 5.398857 6.898003 10.052178 2.545247 15 C 1.294836 4.943181 6.469111 8.866297 2.533185 16 C 5.509668 4.078838 4.236227 12.895674 2.562384 17 C 5.449973 3.631911 4.539027 12.153019 2.550189 18 C 1.380146 6.083390 7.830908 6.863179 4.398806 19 C 6.836021 4.971704 4.698982 14.188368 3.855027 20 C 6.787101 4.600590 4.975336 13.505631 3.841294 21 C 6.083224 2.198704 1.321113 12.468653 3.526687 22 C 2.314810 6.483297 7.928760 7.765429 4.756488 23 C 7.360228 5.165071 5.029970 14.439223 4.321658 24 C 2.458582 6.850383 8.760769 5.388366 5.516169 25 C 6.519606 1.322212 1.355000 12.063514 4.072542 26 C 3.738128 8.050591 9.872721 4.831491 6.807077 27 C 2.836728 6.661421 8.755114 4.834419 5.569658 28 C 4.875248 8.935491 10.846494 3.508632 7.909170 29 C 4.221002 7.702919 9.836890 3.510697 6.868961 30 C 5.067929 8.779873 10.829959 2.596129 7.935752 31 C 6.472269 9.935624 12.011002 1.157693 9.264825 32 H 3.327988 4.937060 5.916073 10.937985 2.141585 33 H 3.008425 2.718542 4.206154 9.440921 2.157511 34 H 3.970228 3.301660 3.915419 11.023369 2.200256 35 H 2.739549 5.327517 7.091308 9.251141 2.806110 36 H 4.027298 5.484947 6.791322 11.008444 2.765074 37 H 3.217732 6.406594 7.851201 10.085521 3.493783 38 H 3.787317 2.055983 4.156669 9.706703 1.936221 39 H 5.211067 3.592989 4.925192 11.439192 2.720075 40 H 7.578501 5.772190 5.175286 15.037583 4.716122 41 H 7.525468 5.219541 5.625452 13.909799 4.717131 42 H 6.380201 3.225978 2.153126 13.024719 3.915807 43 H 3.357114 7.312669 8.653644 7.729471 5.767036 44 H 7.255853 2.101735 2.149594 12.312886 4.911041 45 H 4.091243 8.449710 10.113224 5.636343 7.096413 46 H 2.460347 5.891757 8.049177 5.655991 4.780317 47 H 5.841310 9.895396 11.743768 3.485314 8.892949 48 H 4.856572 7.845551 10.043563 3.488452 7.200742 11 12 13 14 15 11 C 0.000000 12 C 2.543762 0.000000 13 C 2.520114 2.530778 0.000000 14 C 1.530702 3.899840 3.067491 0.000000 15 C 1.507032 2.880899 3.858387 2.488151 0.000000 16 C 3.170799 3.063850 1.393165 3.861034 4.489584 17 C 3.542052 3.664411 1.395382 3.579567 4.885488 18 C 3.669599 4.402585 5.874944 4.267594 2.215947 19 C 4.442735 4.372973 2.449243 4.874284 5.824127 20 C 4.716663 4.819881 2.436325 4.643611 6.140347 21 C 4.798570 2.529157 3.432052 6.006029 5.385170 22 C 3.914222 4.490107 6.155121 4.777222 2.434981 23 C 5.055255 5.077695 2.789880 5.174577 6.508714 24 C 4.936171 5.543144 7.011893 5.306615 3.583483 25 C 5.598212 3.471862 4.012558 6.514097 6.175621 26 C 6.157463 6.692663 8.310448 6.564361 4.720323 27 C 5.214992 5.784305 7.011206 5.353031 4.121102 28 C 7.350320 7.826988 9.413131 7.635990 5.970099 29 C 6.577808 7.063553 8.284029 6.618839 5.506838 30 C 7.530645 7.988439 9.401566 7.659519 6.298418 31 C 8.914323 9.324761 10.709413 8.971051 7.718790 32 H 1.095428 2.815036 2.635595 2.162007 2.117996 33 H 2.858086 1.092910 3.454348 4.178857 2.634316 34 H 2.720601 1.090055 2.898664 4.204882 3.016932 35 H 2.157480 4.159937 3.523241 1.090374 2.728722 36 H 2.170180 4.240168 2.699068 1.092432 3.442348 37 H 2.162927 4.697369 4.014279 1.092066 2.724400 38 H 3.225215 2.442731 2.695298 3.756867 3.746379 39 H 3.722603 3.918794 2.131553 3.558771 4.902932 40 H 5.163320 5.044048 3.425830 5.671152 6.474735 41 H 5.596463 5.740636 3.423493 5.335346 6.995432 42 H 4.941325 2.862471 3.749912 6.234192 5.516840 43 H 4.949645 5.348140 7.151086 5.826762 3.494798 44 H 6.458206 4.454806 4.800447 7.240793 7.035372 45 H 6.334841 6.870369 8.579517 6.860291 4.840772 46 H 4.564543 5.169182 6.155749 4.606604 3.715709 47 H 8.289916 8.738931 10.402930 8.606419 6.867295 48 H 7.048053 7.497436 8.533756 6.958066 6.144067 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625033 6.766201 0.000000 19 C 1.383686 2.788941 7.982957 0.000000 20 C 2.755074 1.391803 8.104777 2.427127 0.000000 21 C 3.395299 4.195196 6.845429 4.125659 4.815721 22 C 6.639794 7.243181 1.368151 7.994404 8.515094 23 C 2.362856 2.386721 8.612977 1.386827 1.385510 24 C 7.899670 7.743333 1.475005 9.248435 9.114745 25 C 4.528079 4.168467 7.366825 5.127904 4.802106 26 C 9.115691 9.104488 2.508687 10.478116 10.471456 27 C 8.083077 7.509245 2.482379 9.381945 8.883245 28 C 10.309355 10.096725 3.779165 11.663744 11.475759 29 C 9.405344 8.679579 3.761820 10.686183 10.041463 30 C 10.439397 9.907379 4.267074 11.758582 11.281691 31 C 11.792792 11.132552 5.705492 13.096796 12.495922 32 H 2.764079 3.831322 4.316127 3.979542 4.794476 33 H 4.122069 4.472022 3.632968 5.449173 5.724047 34 H 2.942728 4.213633 4.649218 4.232335 5.214212 35 H 4.573066 3.784645 4.058826 5.593266 4.949832 36 H 3.411270 2.946133 5.332224 4.186781 3.798868 37 H 4.591634 4.581278 4.295063 5.548322 5.534788 38 H 3.968095 2.869797 4.905287 5.021216 4.183399 39 H 3.353201 1.083702 6.545982 3.872586 2.150122 40 H 2.153768 3.871491 8.646179 1.082592 3.412147 41 H 3.838058 2.167692 8.870577 3.399052 1.083166 42 H 3.325662 4.698870 7.067263 3.990399 5.210588 43 H 7.553848 8.277748 2.212283 8.899466 9.537672 44 H 5.402881 4.689260 8.110820 5.874914 5.206842 45 H 9.241411 9.497651 2.735821 10.606261 10.838652 46 H 7.310406 6.541004 2.668081 8.565040 7.904706 47 H 11.247488 11.131484 4.656821 12.610459 12.508961 48 H 9.743485 8.762324 4.632233 10.969240 10.090155 21 22 23 24 25 21 C 0.000000 22 C 6.816140 0.000000 23 C 4.762165 8.816976 0.000000 24 C 7.901781 2.538140 9.764025 0.000000 25 C 2.088853 7.688338 5.225853 8.135743 0.000000 26 C 8.987553 3.027546 11.067957 1.400712 9.302528 27 C 8.057189 3.765487 9.706743 1.400392 7.941309 28 C 10.057305 4.409036 12.169331 2.421374 10.168736 29 C 9.232941 4.947565 10.940988 2.420740 8.935971 30 C 10.168046 5.206445 12.112123 2.792239 10.002078 31 C 11.427007 6.620816 13.389059 4.230674 11.116444 32 H 4.774422 4.233339 4.826691 5.696608 5.926578 33 H 3.249113 3.803893 6.104298 4.655635 3.886931 34 H 2.645450 4.416676 5.193218 5.935288 4.133626 35 H 6.318091 4.859665 5.718639 4.846720 6.505328 36 H 5.991736 5.799783 4.319054 6.367240 6.458180 37 H 6.879009 4.684604 5.937458 5.333871 7.534830 38 H 3.772126 5.614061 5.071895 5.602342 3.255217 39 H 4.692640 7.214066 3.374033 7.352027 4.258975 40 H 4.573354 8.508877 2.162247 9.975536 5.821602 41 H 5.656148 9.385073 2.140268 9.782923 5.322738 42 H 1.081180 6.835761 4.883632 8.238807 3.149779 43 H 7.533662 1.079755 9.785972 2.942353 8.472293 44 H 3.132769 8.540848 5.760238 8.750955 1.080326 45 H 9.139533 2.733124 11.313737 2.160955 9.676960 46 H 7.408321 4.024982 8.793199 2.145000 7.176580 47 H 10.934775 5.075451 13.165315 3.406412 11.108034 48 H 9.558132 5.889554 11.092611 3.405886 9.034355 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789083 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455738 2.456614 1.438436 32 H 6.808084 6.145208 8.076339 7.524009 8.389056 33 H 5.762386 4.920394 6.855300 6.162372 7.026900 34 H 6.969654 6.394981 8.198001 7.714288 8.525780 35 H 6.166458 4.641365 7.104297 5.823546 6.957321 36 H 7.644659 6.332817 8.698426 7.566151 8.664118 37 H 6.465169 5.533103 7.557194 6.773172 7.691386 38 H 6.942744 5.234918 7.799442 6.320837 7.528883 39 H 8.742898 6.938985 9.627189 8.017340 9.304942 40 H 11.146965 10.216021 12.381053 11.547087 12.564293 41 H 11.163843 9.421981 12.094923 10.501577 11.793989 42 H 9.254834 8.556911 10.405047 9.788056 10.646994 43 H 2.921786 4.302934 4.252729 5.302103 5.281057 44 H 9.923897 8.412337 10.688697 9.297045 10.401651 45 H 1.084787 3.403139 2.134881 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406765 2.155008 48 H 3.873294 2.150971 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350872 3.339263 0.000000 34 H 9.903305 2.571717 1.783319 0.000000 35 H 8.205787 3.061775 4.243962 4.689966 0.000000 36 H 9.947374 2.508144 4.738782 4.530850 1.778305 37 H 9.003910 2.491089 4.902680 4.834318 1.775048 38 H 8.707027 4.038076 2.552170 3.501182 3.437439 39 H 10.461408 4.281553 4.512049 4.671562 3.441030 40 H 13.928999 4.518513 6.127572 4.698457 6.482463 41 H 12.944415 5.766855 6.579910 6.222665 5.499240 42 H 11.953130 4.682287 3.641780 2.538196 6.704542 43 H 6.623939 5.170859 4.620524 5.178642 5.922185 44 H 11.427081 6.866357 4.775779 5.185238 7.120107 45 H 4.588471 6.831257 5.977609 6.980100 6.623224 46 H 4.604582 5.578303 4.409409 5.890596 3.798505 47 H 2.671785 8.954814 7.755220 9.041833 8.119820 48 H 2.672732 8.058489 6.643890 8.252353 6.052131 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949049 4.793304 0.000000 39 H 3.060488 4.610956 2.410151 0.000000 40 H 5.014100 6.223914 5.995093 4.955109 0.000000 41 H 4.447164 6.218909 4.745806 2.505545 4.295545 42 H 6.216458 6.996469 4.582076 5.353212 4.200810 43 H 6.845470 5.663096 6.591597 8.269012 9.347182 44 H 7.142487 8.295402 3.773789 4.623125 6.596859 45 H 7.947934 6.665417 7.468848 9.248062 11.187192 46 H 5.510866 4.938907 4.308352 5.914444 9.450800 47 H 9.680942 8.464209 8.835978 10.687842 13.290724 48 H 7.818566 7.195806 6.408998 7.994789 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136624 0.000000 43 H 10.426701 7.484550 0.000000 44 H 5.529392 4.165666 9.327994 0.000000 45 H 11.602014 9.284395 2.275452 10.377636 0.000000 46 H 8.398335 7.975469 4.768220 7.616779 4.293027 47 H 13.148819 11.235812 4.712152 11.638079 2.464147 48 H 10.446176 10.204560 6.321631 9.280131 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891704 0.0619754 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2226614739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2352 2246. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000383 -0.000002773 -0.000001447 2 9 0.000000117 -0.000002348 -0.000001022 3 9 0.000000111 0.000001221 -0.000001039 4 8 0.000000071 0.000001485 0.000000689 5 7 0.000000235 -0.000000540 0.000002676 6 7 -0.000000042 -0.000000275 -0.000001348 7 7 -0.000000368 0.000000474 0.000003415 8 7 -0.000000481 -0.000001231 0.000004707 9 7 0.000000041 0.000002618 0.000001054 10 6 -0.000000245 0.000000259 -0.000000483 11 6 0.000000283 -0.000000624 -0.000001775 12 6 -0.000000285 -0.000001458 0.000000920 13 6 0.000000272 0.000000328 0.000000207 14 6 0.000000250 0.000001216 -0.000002683 15 6 -0.000000137 -0.000001147 -0.000001730 16 6 0.000000054 -0.000000868 -0.000001050 17 6 0.000000018 0.000001794 -0.000000089 18 6 0.000000350 -0.000000913 -0.000000812 19 6 0.000000144 -0.000000592 -0.000000924 20 6 0.000000112 0.000002163 -0.000000460 21 6 -0.000000949 -0.000002034 0.000002845 22 6 -0.000000183 -0.000002722 -0.000001374 23 6 -0.000000113 0.000000837 -0.000000930 24 6 0.000000117 -0.000000308 -0.000000490 25 6 0.000000361 -0.000000341 0.000003728 26 6 -0.000000314 -0.000001223 -0.000000589 27 6 0.000000080 0.000001214 0.000000451 28 6 0.000000430 -0.000000115 -0.000000608 29 6 0.000000093 0.000002140 0.000000160 30 6 -0.000000200 0.000001081 0.000000565 31 6 -0.000000152 0.000002021 0.000000960 32 1 0.000000029 -0.000001447 -0.000002181 33 1 -0.000000073 -0.000001413 0.000001372 34 1 0.000000026 -0.000002410 0.000000659 35 1 0.000000075 0.000001839 -0.000002287 36 1 0.000000143 0.000001427 -0.000003048 37 1 0.000000247 0.000000632 -0.000003901 38 1 -0.000000091 0.000001365 0.000001529 39 1 -0.000000107 0.000002780 0.000000035 40 1 0.000000026 -0.000001550 -0.000001425 41 1 0.000000066 0.000003312 -0.000000254 42 1 0.000000012 -0.000003131 0.000002468 43 1 0.000000024 -0.000003607 -0.000001198 44 1 -0.000000308 0.000001027 0.000005204 45 1 0.000000022 -0.000002292 -0.000001140 46 1 -0.000000090 0.000001863 0.000000035 47 1 -0.000000071 -0.000000913 -0.000000369 48 1 0.000000022 0.000003180 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000103 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 60 DE= 6.05D-11 DEPred=-4.49D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00276 0.00395 0.00603 0.00721 Eigenvalues --- 0.00898 0.01095 0.01261 0.01500 0.01530 Eigenvalues --- 0.01750 0.01853 0.01923 0.02095 0.02115 Eigenvalues --- 0.02149 0.02158 0.02184 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02222 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02294 0.02362 0.02501 Eigenvalues --- 0.02511 0.02721 0.02858 0.03300 0.03998 Eigenvalues --- 0.04874 0.05119 0.05272 0.05538 0.05625 Eigenvalues --- 0.05750 0.05927 0.06142 0.06639 0.06824 Eigenvalues --- 0.07998 0.08263 0.08357 0.09299 0.12753 Eigenvalues --- 0.14633 0.15722 0.15899 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16017 0.16025 Eigenvalues --- 0.16073 0.16076 0.16136 0.16478 0.17585 Eigenvalues --- 0.18327 0.20162 0.21250 0.22093 0.22304 Eigenvalues --- 0.22675 0.23149 0.23509 0.24081 0.24121 Eigenvalues --- 0.24385 0.24648 0.24891 0.25006 0.25239 Eigenvalues --- 0.25426 0.25897 0.26262 0.27483 0.28160 Eigenvalues --- 0.28620 0.29433 0.30112 0.31094 0.31721 Eigenvalues --- 0.32724 0.33359 0.33939 0.34144 0.34503 Eigenvalues --- 0.34552 0.34577 0.34784 0.35141 0.35231 Eigenvalues --- 0.35449 0.35481 0.35504 0.35610 0.35625 Eigenvalues --- 0.35680 0.35871 0.36057 0.36237 0.36678 Eigenvalues --- 0.37413 0.40455 0.40597 0.42172 0.42548 Eigenvalues --- 0.43166 0.44399 0.45535 0.45955 0.46617 Eigenvalues --- 0.46791 0.46857 0.47511 0.47547 0.47898 Eigenvalues --- 0.48532 0.49315 0.49901 0.51868 0.52927 Eigenvalues --- 0.53498 0.54022 0.56750 0.59253 0.63496 Eigenvalues --- 0.65643 0.80638 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.16464977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42624 0.57376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26532 -0.00000 -0.00000 -0.00000 -0.00000 2.26532 A6 1.95179 -0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16026 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 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3.13853 -0.00000 -0.00000 0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02353 0.00000 0.00001 0.00000 0.00001 0.02354 D103 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00001 -0.00000 0.00001 -3.11839 D105 3.13405 0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 -0.00000 0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 0.00000 -0.00000 0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.890863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745245 -1.570333 2.611260 2 9 0 -3.549735 -0.898598 1.750517 3 9 0 -6.946890 -0.979029 -1.466024 4 8 0 -0.786290 0.289468 -1.237586 5 7 0 -2.181871 2.002421 0.774025 6 7 0 1.563622 -1.046317 0.241175 7 7 0 -1.975594 2.737064 -0.338067 8 7 0 -3.800759 3.472951 0.762452 9 7 0 8.679450 0.813971 -1.719915 10 6 0 -1.504199 -0.187928 -0.127190 11 6 0 -0.870564 -1.549412 0.280140 12 6 0 -1.370781 0.828616 1.032135 13 6 0 -2.977454 -0.400220 -0.488849 14 6 0 -0.778646 -2.495191 -0.919902 15 6 0 0.492551 -1.364319 0.895609 16 6 0 -3.933675 -0.750483 0.461869 17 6 0 -3.426314 -0.253490 -1.801894 18 6 0 2.660449 -0.940699 1.072210 19 6 0 -5.271359 -0.950445 0.169971 20 6 0 -4.760430 -0.446066 -2.148540 21 6 0 -3.280068 2.444281 1.407477 22 6 0 2.403988 -1.186033 2.393526 23 6 0 -5.659042 -0.791070 -1.151993 24 6 0 3.964009 -0.574785 0.486996 25 6 0 -2.969823 3.607839 -0.299329 26 6 0 5.149470 -0.668220 1.227229 27 6 0 4.019602 -0.123463 -0.837509 28 6 0 6.364276 -0.309967 0.664876 29 6 0 5.230593 0.235732 -1.410057 30 6 0 6.406774 0.144781 -0.658307 31 6 0 7.665767 0.515547 -1.247006 32 1 0 -1.528076 -1.982000 1.042052 33 1 0 -0.323285 1.131701 1.105238 34 1 0 -1.695427 0.405590 1.982857 35 1 0 -0.109857 -2.072050 -1.669962 36 1 0 -1.764808 -2.646819 -1.364762 37 1 0 -0.385500 -3.463422 -0.602769 38 1 0 -1.011317 1.229664 -1.350485 39 1 0 -2.700306 0.009827 -2.562149 40 1 0 -5.980348 -1.217461 0.943302 41 1 0 -5.107056 -0.333135 -3.168514 42 1 0 -3.646970 1.993322 2.319052 43 1 0 3.081726 -1.154263 3.233485 44 1 0 -3.091944 4.364682 -1.060500 45 1 0 5.129095 -1.036067 2.247541 46 1 0 3.099798 -0.057651 -1.406872 47 1 0 7.281020 -0.385218 1.238757 48 1 0 5.272551 0.587513 -2.434792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725986 4.679025 0.000000 4 O 4.540713 4.239915 6.293986 0.000000 5 N 4.970715 3.352685 6.050808 2.988048 0.000000 6 N 2.561569 5.333512 8.680316 3.081095 4.858750 7 N 5.886863 4.478631 6.308361 2.866060 1.348703 8 N 7.036970 4.488844 5.889344 4.818893 2.187096 9 N 9.348561 12.826915 15.730920 9.492523 11.207161 10 C 3.803964 2.866191 5.660496 1.405802 2.463546 11 C 2.836441 3.124663 6.347926 2.385807 3.818241 12 C 3.567374 2.871790 6.371921 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828513 14 C 3.955593 4.166435 6.375283 2.802732 5.006690 15 C 1.746355 4.157865 7.814797 2.986799 4.301425 16 C 5.213859 1.352761 3.584477 3.725006 3.277917 17 C 6.213848 3.612620 3.610218 2.753719 3.643231 18 C 2.536359 6.247259 9.937055 4.327642 5.674411 19 C 6.522551 2.337691 2.341945 4.861526 4.316159 20 C 7.364247 4.107702 2.351698 4.143023 4.602765 21 C 5.811141 3.371236 5.781146 4.225932 1.342586 22 C 1.716544 5.995239 10.118197 5.053707 5.815422 23 C 7.468883 3.589610 1.338842 4.991853 4.858380 24 C 3.982971 7.626119 11.091683 5.127032 6.670549 25 C 7.006192 4.984590 6.182039 4.081633 2.085743 26 C 4.703887 8.717974 12.396458 6.498133 7.815772 27 C 4.970800 8.037012 11.017757 4.840162 6.750903 28 C 6.078688 9.990631 13.497242 7.423563 8.854134 29 C 6.288975 9.400536 12.238050 6.019594 7.926918 30 C 6.759038 10.296753 13.425189 7.217802 8.903215 31 C 8.193335 11.694974 14.690523 8.455085 10.162251 32 H 2.792825 2.400581 6.054746 3.302508 4.046591 33 H 3.272743 3.866326 7.412066 2.532302 2.078990 34 H 3.202505 2.278891 6.433493 3.348323 2.061013 35 H 4.394517 4.990933 6.926854 2.494249 5.183399 36 H 4.823686 3.993395 5.444791 3.097653 5.134568 37 H 3.897737 4.704111 7.068894 3.827246 5.915907 38 H 5.159546 4.537541 6.334249 0.973320 2.545760 39 H 6.413493 4.488413 4.495865 2.344381 3.920366 40 H 6.938314 2.580921 2.606896 5.831410 4.982442 41 H 8.317805 5.190555 2.588559 4.773378 5.436464 42 H 5.663618 2.948879 5.835337 4.871989 2.129250 43 H 2.453451 6.800061 11.076518 6.085753 6.612039 44 H 7.964310 5.984438 6.601539 4.685591 3.126338 45 H 4.431238 8.694136 12.634209 6.992491 8.053191 46 H 4.896684 7.408953 10.089023 3.905232 6.074228 47 H 6.782671 10.854985 14.494892 8.465753 9.770523 48 H 7.114453 9.877148 12.357480 6.183178 8.238136 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033640 2.254750 0.000000 9 N 7.611935 10.915024 12.999536 0.000000 10 C 3.206875 2.970229 4.412220 10.356026 0.000000 11 C 2.485937 4.469580 5.834620 10.039351 1.555972 12 C 3.570954 2.425989 3.601392 10.420227 1.547642 13 C 4.644540 3.296818 4.152714 11.784447 1.531779 14 C 2.988906 5.398861 6.897985 10.052172 2.545247 15 C 1.294837 4.943181 6.469113 8.866297 2.533184 16 C 5.509673 4.078843 4.236203 12.895682 2.562384 17 C 5.449969 3.631912 4.538991 12.153012 2.550188 18 C 1.380146 6.083397 7.830930 6.863178 4.398808 19 C 6.836024 4.971708 4.698949 14.188372 3.855027 20 C 6.787097 4.600591 4.975293 13.505621 3.841294 21 C 6.083244 2.198704 1.321113 12.468703 3.526675 22 C 2.314811 6.483288 7.928771 7.765426 4.756484 23 C 7.360227 5.165074 5.029929 14.439219 4.321658 24 C 2.458583 6.850398 8.760802 5.388365 5.516174 25 C 6.519620 1.322211 1.355001 12.063554 4.072535 26 C 3.738123 8.050631 9.872787 4.831491 6.807088 27 C 2.836733 6.661413 8.755119 4.834419 5.569657 28 C 4.875245 8.935532 10.846563 3.508631 7.909182 29 C 4.221006 7.702918 9.836904 3.510697 6.868963 30 C 5.067929 8.779896 10.830004 2.596129 7.935759 31 C 6.472269 9.935650 12.011052 1.157693 9.264833 32 H 3.327988 4.937060 5.916059 10.937985 2.141586 33 H 3.008451 2.718537 4.206160 9.440957 2.157511 34 H 3.970250 3.301659 3.915420 11.023401 2.200257 35 H 2.739545 5.327521 7.091292 9.251137 2.806109 36 H 4.027294 5.484954 6.791297 11.008440 2.765077 37 H 3.217719 6.406597 7.851184 10.085506 3.493784 38 H 3.787318 2.055985 4.156660 9.706711 1.936221 39 H 5.211060 3.592989 4.925160 11.439181 2.720075 40 H 7.578506 5.772195 5.175257 15.037590 4.716122 41 H 7.525461 5.219541 5.625406 13.909783 4.717131 42 H 6.380223 3.225978 2.153127 13.024775 3.915791 43 H 3.357114 7.312654 8.653653 7.729465 5.767031 44 H 7.255864 2.101734 2.149595 12.312924 4.911035 45 H 4.091234 8.449762 10.113309 5.636344 7.096426 46 H 2.460357 5.891721 8.049149 5.655991 4.780308 47 H 5.841306 9.895450 11.743856 3.485312 8.892964 48 H 4.856578 7.845535 10.043558 3.488452 7.200741 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899842 3.067486 0.000000 15 C 1.507032 2.880905 3.858387 2.488151 0.000000 16 C 3.170798 3.063851 1.393164 3.861023 4.489588 17 C 3.542053 3.664409 1.395382 3.579564 4.885485 18 C 3.669599 4.402601 5.874945 4.267591 2.215947 19 C 4.442735 4.372973 2.449243 4.874273 5.824131 20 C 4.716664 4.819879 2.436325 4.643606 6.140346 21 C 4.798560 2.529156 3.432028 6.006013 5.385174 22 C 3.914222 4.490109 6.155121 4.777223 2.434981 23 C 5.055256 5.077694 2.789881 5.174569 6.508716 24 C 4.936171 5.543167 7.011894 5.306609 3.583483 25 C 5.598206 3.471860 4.012545 6.514088 6.175619 26 C 6.157458 6.692702 8.310455 6.564340 4.720320 27 C 5.214997 5.784311 7.011202 5.353042 4.121105 28 C 7.350317 7.827028 9.413138 7.635972 5.970097 29 C 6.577812 7.063565 8.284026 6.618847 5.506841 30 C 7.530645 7.988466 9.401568 7.659513 6.298418 31 C 8.914324 9.324789 10.709416 8.971045 7.718790 32 H 1.095429 2.815032 2.635599 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178862 2.634321 34 H 2.720602 1.090055 2.898665 4.204882 3.016941 35 H 2.157480 4.159942 3.523230 1.090374 2.728723 36 H 2.170180 4.240168 2.699063 1.092432 3.442348 37 H 2.162927 4.697370 4.014276 1.092066 2.724398 38 H 3.225215 2.442730 2.695299 3.756871 3.746372 39 H 3.722606 3.918792 2.131554 3.558773 4.902929 40 H 5.163320 5.044049 3.425830 5.671140 6.474741 41 H 5.596464 5.740633 3.423493 5.335342 6.995430 42 H 4.941311 2.862470 3.749881 6.234169 5.516845 43 H 4.949645 5.348138 7.151086 5.826765 3.494799 44 H 6.458200 4.454805 4.800436 7.240785 7.035369 45 H 6.334831 6.870417 8.579526 6.860258 4.840765 46 H 4.564552 5.169168 6.155739 4.606633 3.715715 47 H 8.289910 8.738979 10.402939 8.606394 6.867292 48 H 7.048061 7.497437 8.533750 6.958084 6.144072 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625040 6.766196 0.000000 19 C 1.383686 2.788941 7.982963 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395275 4.195166 6.845454 4.125630 4.815687 22 C 6.639802 7.243177 1.368151 7.994413 8.515093 23 C 2.362856 2.386721 8.612978 1.386827 1.385510 24 C 7.899678 7.743328 1.475005 9.248440 9.114739 25 C 4.528069 4.168447 7.366837 5.127890 4.802083 26 C 9.115704 9.104486 2.508686 10.478126 10.471452 27 C 8.083077 7.509234 2.482378 9.381943 8.883234 28 C 10.309368 10.096722 3.779165 11.663754 11.475754 29 C 9.405345 8.679568 3.761819 10.686182 10.041451 30 C 10.439404 9.907372 4.267073 11.758586 11.281682 31 C 11.792800 11.132545 5.705491 13.096800 12.495913 32 H 2.764082 3.831329 4.316128 3.979547 4.794485 33 H 4.122069 4.472020 3.632988 5.449173 5.724044 34 H 2.942731 4.213633 4.649239 4.232337 5.214213 35 H 4.573053 3.784633 4.058825 5.593250 4.949817 36 H 3.411253 2.946134 5.332221 4.186764 3.798865 37 H 4.591627 4.581279 4.295054 5.548315 5.534787 38 H 3.968096 2.869796 4.905282 5.021217 4.183398 39 H 3.353201 1.083702 6.545973 3.872585 2.150122 40 H 2.153769 3.871490 8.646189 1.082592 3.412146 41 H 3.838057 2.167692 8.870570 3.399051 1.083166 42 H 3.325628 4.698836 7.067293 3.990357 5.210546 43 H 7.553856 8.277743 2.212283 8.899477 9.537671 44 H 5.402873 4.689241 8.110829 5.874903 5.206820 45 H 9.241427 9.497650 2.735819 10.606274 10.838650 46 H 7.310400 6.540989 2.668080 8.565033 7.904691 47 H 11.247504 11.131483 4.656820 12.610472 12.508957 48 H 9.743483 8.762311 4.632232 10.969236 10.090140 21 22 23 24 25 21 C 0.000000 22 C 6.816155 0.000000 23 C 4.762131 8.816981 0.000000 24 C 7.901816 2.538139 9.764025 0.000000 25 C 2.088853 7.688337 5.225833 8.135766 0.000000 26 C 8.987618 3.027549 11.067960 1.400712 9.302580 27 C 8.057199 3.765482 9.706737 1.400391 7.941305 28 C 10.057371 4.409037 12.169333 2.421374 10.168791 29 C 9.232959 4.947561 10.940981 2.420740 8.935975 30 C 10.168091 5.206443 12.112120 2.792238 10.002111 31 C 11.427056 6.620813 13.389055 4.230673 11.116481 32 H 4.774408 4.233341 4.826699 5.696608 5.926571 33 H 3.249120 3.803892 6.104297 4.655664 3.886932 34 H 2.645451 4.416686 5.193219 5.935314 4.133626 35 H 6.318078 4.859668 5.718623 4.846716 6.505319 36 H 5.991713 5.799784 4.319043 6.367236 6.458170 37 H 6.878995 4.684606 5.937454 5.333858 7.534822 38 H 3.772119 5.614046 5.071895 5.602342 3.255210 39 H 4.692614 7.214057 3.374033 7.352017 4.258954 40 H 4.573328 8.508891 2.162246 9.975545 5.821591 41 H 5.656114 9.385069 2.140268 9.782913 5.322712 42 H 1.081180 6.835784 4.883588 8.238847 3.149780 43 H 7.533675 1.079755 9.785978 2.942350 8.472287 44 H 3.132769 8.540843 5.760220 8.750974 1.080326 45 H 9.139614 2.733131 11.313741 2.160954 9.677029 46 H 7.408301 4.024975 8.793188 2.145000 7.176544 47 H 10.934858 5.075454 13.165318 3.406412 11.108106 48 H 9.558133 5.889548 11.092600 3.405886 9.034340 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808079 6.145213 8.076335 7.524013 8.389056 33 H 5.762434 4.920403 6.855348 6.162387 7.026933 34 H 6.969696 6.394991 8.198043 7.714302 8.525809 35 H 6.166440 4.641379 7.104281 5.823557 6.957317 36 H 7.644640 6.332829 8.698410 7.566161 8.664114 37 H 6.465133 5.533114 7.557161 6.773179 7.691371 38 H 6.942757 5.234906 7.799456 6.320829 7.528888 39 H 8.742890 6.938970 9.627181 8.017325 9.304931 40 H 11.146979 10.216023 12.381067 11.547089 12.564300 41 H 11.163833 9.421965 12.094912 10.501560 11.793974 42 H 9.254904 8.556926 10.405118 9.788079 10.647044 43 H 2.921792 4.302924 4.252732 5.302094 5.281052 44 H 9.923946 8.412327 10.688749 9.297044 10.401681 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350906 3.339259 0.000000 34 H 9.903335 2.571713 1.783319 0.000000 35 H 8.205783 3.061775 4.243972 4.689969 0.000000 36 H 9.947370 2.508143 4.738787 4.530847 1.778305 37 H 9.003895 2.491089 4.902684 4.834318 1.775048 38 H 8.707034 4.038076 2.552167 3.501182 3.437442 39 H 10.461396 4.281561 4.512046 4.671563 3.441022 40 H 13.929006 4.518517 6.127573 4.698460 6.482448 41 H 12.944399 5.766864 6.579906 6.222665 5.499225 42 H 11.953184 4.682268 3.641788 2.538197 6.704524 43 H 6.623934 5.170862 4.620516 5.178649 5.922190 44 H 11.427115 6.866351 4.775778 5.185238 7.120098 45 H 4.588471 6.831245 5.977668 6.980152 6.623194 46 H 4.604583 5.578312 4.409393 5.890589 3.798540 47 H 2.671784 8.954808 7.755277 9.041884 8.119798 48 H 2.672732 8.058496 6.643894 8.252359 6.052153 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949060 4.793306 0.000000 39 H 3.060500 4.610961 2.410149 0.000000 40 H 5.014080 6.223906 5.995094 4.955109 0.000000 41 H 4.447165 6.218910 4.745804 2.505543 4.295545 42 H 6.216425 6.996448 4.582068 5.353182 4.200771 43 H 6.845473 5.663102 6.591578 8.269002 9.347199 44 H 7.142479 8.295395 3.773783 4.623104 6.596850 45 H 7.947902 6.665363 7.468867 9.248055 11.187209 46 H 5.510895 4.938943 4.308321 5.914425 9.450796 47 H 9.680918 8.464165 8.835998 10.687835 13.290741 48 H 7.818586 7.195827 6.408983 7.994772 11.886849 41 42 43 44 45 41 H 0.000000 42 H 6.136582 0.000000 43 H 10.426697 7.484573 0.000000 44 H 5.529366 4.165666 9.327983 0.000000 45 H 11.602006 9.284483 2.275472 10.377702 0.000000 46 H 8.398317 7.975455 4.768207 7.616736 4.293026 47 H 13.148809 11.235900 4.712159 11.638149 2.464149 48 H 10.446156 10.204567 6.321619 9.280110 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891716 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231590264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000002890 -0.000001598 2 9 0.000000100 -0.000002320 -0.000000946 3 9 0.000000105 0.000001194 -0.000001052 4 8 0.000000028 0.000001403 0.000000569 5 7 0.000000045 -0.000000806 0.000002567 6 7 -0.000000069 -0.000000178 -0.000001099 7 7 -0.000000369 0.000000253 0.000003330 8 7 -0.000000349 -0.000001203 0.000004419 9 7 -0.000000061 0.000002634 0.000001133 10 6 -0.000000081 0.000000116 -0.000000293 11 6 0.000000193 -0.000000503 -0.000001743 12 6 -0.000000207 -0.000001368 0.000000987 13 6 0.000000111 0.000000299 -0.000000130 14 6 0.000000199 0.000001072 -0.000002773 15 6 0.000000065 -0.000001122 -0.000001635 16 6 0.000000066 -0.000000885 -0.000000885 17 6 -0.000000011 0.000001842 -0.000000205 18 6 0.000000165 -0.000000999 -0.000000895 19 6 0.000000062 -0.000000606 -0.000001002 20 6 0.000000092 0.000002156 -0.000000451 21 6 -0.000000522 -0.000002004 0.000002869 22 6 0.000000001 -0.000002721 -0.000001315 23 6 -0.000000033 0.000000892 -0.000000888 24 6 0.000000116 -0.000000324 -0.000000462 25 6 0.000000084 -0.000000040 0.000004090 26 6 -0.000000066 -0.000001116 -0.000000627 27 6 0.000000039 0.000001267 0.000000106 28 6 0.000000083 -0.000000278 -0.000000286 29 6 0.000000010 0.000002051 0.000000322 30 6 -0.000000083 0.000001199 0.000000388 31 6 -0.000000026 0.000002005 0.000000797 32 1 0.000000087 -0.000001400 -0.000002184 33 1 -0.000000081 -0.000001364 0.000001415 34 1 -0.000000037 -0.000002454 0.000000655 35 1 0.000000124 0.000001892 -0.000002294 36 1 0.000000170 0.000001431 -0.000003015 37 1 0.000000250 0.000000658 -0.000003930 38 1 -0.000000076 0.000001443 0.000001551 39 1 -0.000000048 0.000002779 0.000000097 40 1 0.000000059 -0.000001566 -0.000001361 41 1 0.000000052 0.000003312 -0.000000278 42 1 -0.000000095 -0.000003037 0.000002474 43 1 0.000000060 -0.000003600 -0.000001201 44 1 -0.000000337 0.000001022 0.000005217 45 1 0.000000044 -0.000002266 -0.000001073 46 1 -0.000000017 0.000001846 0.000000052 47 1 -0.000000011 -0.000000913 -0.000000293 48 1 -0.000000016 0.000003198 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005217 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000042 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 61 DE= -4.05D-11 DEPred=-5.89D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00051 0.00297 0.00399 0.00607 0.00757 Eigenvalues --- 0.00900 0.01067 0.01279 0.01503 0.01531 Eigenvalues --- 0.01737 0.01851 0.01924 0.02096 0.02114 Eigenvalues --- 0.02149 0.02157 0.02184 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02222 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02291 0.02369 0.02502 Eigenvalues --- 0.02510 0.02717 0.02853 0.03254 0.03998 Eigenvalues --- 0.04873 0.05112 0.05248 0.05538 0.05633 Eigenvalues --- 0.05745 0.05934 0.06344 0.06683 0.06864 Eigenvalues --- 0.08027 0.08270 0.08392 0.09303 0.12760 Eigenvalues --- 0.14631 0.15755 0.15899 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16028 Eigenvalues --- 0.16057 0.16083 0.16133 0.16463 0.17597 Eigenvalues --- 0.18345 0.20180 0.21328 0.22082 0.22325 Eigenvalues --- 0.22677 0.23242 0.23528 0.24065 0.24156 Eigenvalues --- 0.24377 0.24708 0.24893 0.25006 0.25239 Eigenvalues --- 0.25443 0.25906 0.26268 0.27551 0.28126 Eigenvalues --- 0.28701 0.29458 0.30049 0.31283 0.31741 Eigenvalues --- 0.32829 0.33257 0.33956 0.34160 0.34503 Eigenvalues --- 0.34547 0.34578 0.34779 0.35140 0.35236 Eigenvalues --- 0.35435 0.35481 0.35505 0.35609 0.35624 Eigenvalues --- 0.35679 0.35861 0.36057 0.36237 0.36652 Eigenvalues --- 0.37452 0.40522 0.40737 0.42205 0.42540 Eigenvalues --- 0.43184 0.44393 0.45673 0.45923 0.46628 Eigenvalues --- 0.46784 0.46920 0.47531 0.47566 0.47903 Eigenvalues --- 0.48582 0.49302 0.49910 0.51865 0.52918 Eigenvalues --- 0.53491 0.54100 0.56707 0.59332 0.63280 Eigenvalues --- 0.65647 0.85156 1.29778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.02810098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05434 -0.05434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.453364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570326 2.611263 2 9 0 -3.549737 -0.898604 1.750515 3 9 0 -6.946887 -0.979030 -1.466032 4 8 0 -0.786288 0.289471 -1.237580 5 7 0 -2.181875 2.002421 0.774029 6 7 0 1.563623 -1.046316 0.241177 7 7 0 -1.975593 2.737066 -0.338061 8 7 0 -3.800765 3.472948 0.762449 9 7 0 8.679450 0.813964 -1.719921 10 6 0 -1.504199 -0.187927 -0.127186 11 6 0 -0.870563 -1.549410 0.280144 12 6 0 -1.370785 0.828617 1.032140 13 6 0 -2.977453 -0.400220 -0.488849 14 6 0 -0.778646 -2.495190 -0.919899 15 6 0 0.492552 -1.364317 0.895612 16 6 0 -3.933675 -0.750487 0.461867 17 6 0 -3.426311 -0.253486 -1.801894 18 6 0 2.660450 -0.940697 1.072211 19 6 0 -5.271359 -0.950449 0.169966 20 6 0 -4.760427 -0.446063 -2.148543 21 6 0 -3.280076 2.444277 1.407476 22 6 0 2.403990 -1.186028 2.393527 23 6 0 -5.659040 -0.791070 -1.151998 24 6 0 3.964010 -0.574784 0.486995 25 6 0 -2.969824 3.607840 -0.299327 26 6 0 5.149472 -0.668219 1.227227 27 6 0 4.019602 -0.123465 -0.837511 28 6 0 6.364278 -0.309968 0.664873 29 6 0 5.230593 0.235728 -1.410061 30 6 0 6.406774 0.144777 -0.658311 31 6 0 7.665767 0.515541 -1.247012 32 1 0 -1.528075 -1.981999 1.042056 33 1 0 -0.323289 1.131702 1.105245 34 1 0 -1.695433 0.405589 1.982861 35 1 0 -0.109858 -2.072048 -1.669959 36 1 0 -1.764809 -2.646819 -1.364758 37 1 0 -0.385499 -3.463421 -0.602765 38 1 0 -1.011314 1.229667 -1.350478 39 1 0 -2.700302 0.009833 -2.562147 40 1 0 -5.980349 -1.217468 0.943295 41 1 0 -5.107051 -0.333129 -3.168517 42 1 0 -3.646981 1.993317 2.319048 43 1 0 3.081728 -1.154256 3.233486 44 1 0 -3.091942 4.364684 -1.060497 45 1 0 5.129096 -1.036065 2.247539 46 1 0 3.099798 -0.057654 -1.406873 47 1 0 7.281022 -0.385219 1.238753 48 1 0 5.272550 0.587507 -2.434796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431589 0.000000 3 F 8.725989 4.679025 0.000000 4 O 4.540709 4.239915 6.293986 0.000000 5 N 4.970713 3.352689 6.050808 2.988048 0.000000 6 N 2.561569 5.333514 8.680315 3.081092 4.858753 7 N 5.886859 4.478635 6.308364 2.866060 1.348703 8 N 7.036969 4.488847 5.889340 4.818891 2.187096 9 N 9.348561 12.826919 15.730916 9.492521 11.207167 10 C 3.803963 2.866191 5.660496 1.405802 2.463546 11 C 2.836441 3.124662 6.347927 2.385807 3.818242 12 C 3.567372 2.871792 6.371921 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828514 14 C 3.955594 4.166430 6.375281 2.802734 5.006690 15 C 1.746355 4.157866 7.814798 2.986797 4.301426 16 C 5.213861 1.352761 3.584477 3.725006 3.277919 17 C 6.213849 3.612620 3.610218 2.753720 3.643229 18 C 2.536359 6.247263 9.937056 4.327638 5.674413 19 C 6.522554 2.337691 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143023 4.602764 21 C 5.811141 3.371239 5.781141 4.225930 1.342586 22 C 1.716544 5.995243 10.118199 5.053703 5.815422 23 C 7.468886 3.589610 1.338842 4.991853 4.858380 24 C 3.982971 7.626122 11.091682 5.127030 6.670553 25 C 7.006189 4.984595 6.182040 4.081632 2.085743 26 C 4.703887 8.717978 12.396457 6.498130 7.815776 27 C 4.970800 8.037015 11.017755 4.840160 6.750909 28 C 6.078688 9.990635 13.497241 7.423560 8.854139 29 C 6.288975 9.400539 12.238047 6.019593 7.926924 30 C 6.759038 10.296757 13.425187 7.217800 8.903220 31 C 8.193335 11.694978 14.690520 8.455084 10.162257 32 H 2.792826 2.400578 6.054748 3.302508 4.046591 33 H 3.272737 3.866327 7.412066 2.532302 2.078990 34 H 3.202506 2.278892 6.433492 3.348323 2.061013 35 H 4.394518 4.990929 6.926849 2.494250 5.183399 36 H 4.823687 3.993388 5.444788 3.097656 5.134568 37 H 3.897740 4.704106 7.068893 3.827247 5.915907 38 H 5.159541 4.537542 6.334250 0.973320 2.545759 39 H 6.413492 4.488413 4.495865 2.344381 3.920363 40 H 6.938318 2.580921 2.606896 5.831410 4.982444 41 H 8.317806 5.190555 2.588559 4.773378 5.436462 42 H 5.663621 2.948880 5.835329 4.871987 2.129250 43 H 2.453451 6.800066 11.076521 6.085749 6.612039 44 H 7.964306 5.984444 6.601541 4.685590 3.126338 45 H 4.431238 8.694140 12.634209 6.992487 8.053194 46 H 4.896684 7.408955 10.089020 3.905230 6.074233 47 H 6.782671 10.854990 14.494891 8.465750 9.770527 48 H 7.114453 9.877151 12.357475 6.183177 8.238142 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033642 2.254750 0.000000 9 N 7.611935 10.915027 12.999544 0.000000 10 C 3.206876 2.970230 4.412218 10.356027 0.000000 11 C 2.485937 4.469580 5.834619 10.039351 1.555972 12 C 3.570958 2.425989 3.601392 10.420234 1.547642 13 C 4.644540 3.296820 4.152712 11.784447 1.531779 14 C 2.988905 5.398863 6.897983 10.052170 2.545247 15 C 1.294837 4.943180 6.469114 8.866297 2.533184 16 C 5.509673 4.078847 4.236203 12.895683 2.562384 17 C 5.449968 3.631913 4.538985 12.153009 2.550188 18 C 1.380146 6.083396 7.830933 6.863178 4.398808 19 C 6.836024 4.971713 4.698948 14.188372 3.855027 20 C 6.787095 4.600592 4.975286 13.505617 3.841294 21 C 6.083248 2.198704 1.321113 12.468713 3.526674 22 C 2.314811 6.483285 7.928773 7.765426 4.756484 23 C 7.360227 5.165076 5.029925 14.439216 4.321658 24 C 2.458583 6.850399 8.760807 5.388365 5.516175 25 C 6.519620 1.322211 1.355001 12.063558 4.072534 26 C 3.738123 8.050630 9.872792 4.831491 6.807088 27 C 2.836733 6.661415 8.755124 4.834419 5.569658 28 C 4.875245 8.935532 10.846569 3.508631 7.909183 29 C 4.221006 7.702921 9.836911 3.510697 6.868964 30 C 5.067929 8.779898 10.830011 2.596129 7.935760 31 C 6.472269 9.935653 12.011059 1.157693 9.264834 32 H 3.327988 4.937061 5.916058 10.937984 2.141586 33 H 3.008456 2.718536 4.206160 9.440966 2.157511 34 H 3.970256 3.301660 3.915421 11.023410 2.200257 35 H 2.739544 5.327523 7.091289 9.251136 2.806109 36 H 4.027293 5.484957 6.791294 11.008438 2.765077 37 H 3.217718 6.406598 7.851182 10.085502 3.493784 38 H 3.787317 2.055985 4.156658 9.706710 1.936221 39 H 5.211059 3.592987 4.925152 11.439176 2.720075 40 H 7.578507 5.772199 5.175258 15.037591 4.716122 41 H 7.525459 5.219541 5.625398 13.909776 4.717131 42 H 6.380228 3.225978 2.153127 13.024787 3.915789 43 H 3.357114 7.312649 8.653656 7.729465 5.767030 44 H 7.255863 2.101734 2.149595 12.312925 4.911035 45 H 4.091234 8.449761 10.113314 5.636343 7.096426 46 H 2.460357 5.891724 8.049154 5.655991 4.780309 47 H 5.841306 9.895450 11.743863 3.485312 8.892964 48 H 4.856578 7.845539 10.043565 3.488452 7.200742 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899842 3.067484 0.000000 15 C 1.507032 2.880906 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861020 4.489589 17 C 3.542054 3.664408 1.395382 3.579564 4.885485 18 C 3.669599 4.402605 5.874945 4.267590 2.215947 19 C 4.442735 4.372973 2.449243 4.874269 5.824132 20 C 4.716665 4.819878 2.436325 4.643605 6.140346 21 C 4.798559 2.529156 3.432024 6.006010 5.385176 22 C 3.914222 4.490110 6.155121 4.777224 2.434981 23 C 5.055256 5.077694 2.789881 5.174566 6.508717 24 C 4.936171 5.543172 7.011894 5.306608 3.583483 25 C 5.598206 3.471860 4.012545 6.514088 6.175619 26 C 6.157458 6.692706 8.310455 6.564339 4.720320 27 C 5.214997 5.784317 7.011201 5.353041 4.121105 28 C 7.350317 7.827033 9.413137 7.635971 5.970096 29 C 6.577812 7.063571 8.284026 6.618846 5.506841 30 C 7.530645 7.988472 9.401567 7.659512 6.298418 31 C 8.914324 9.324796 10.709415 8.971043 7.718790 32 H 1.095429 2.815031 2.635601 2.162007 2.117997 33 H 2.858087 1.092910 3.454347 4.178863 2.634322 34 H 2.720603 1.090055 2.898665 4.204882 3.016945 35 H 2.157480 4.159943 3.523228 1.090374 2.728724 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162927 4.697370 4.014275 1.092066 2.724398 38 H 3.225215 2.442730 2.695299 3.756873 3.746370 39 H 3.722607 3.918791 2.131554 3.558776 4.902928 40 H 5.163319 5.044050 3.425830 5.671136 6.474742 41 H 5.596466 5.740632 3.423493 5.335343 6.995430 42 H 4.941310 2.862469 3.749876 6.234165 5.516848 43 H 4.949645 5.348138 7.151086 5.826765 3.494799 44 H 6.458200 4.454805 4.800437 7.240786 7.035368 45 H 6.334831 6.870421 8.579526 6.860257 4.840764 46 H 4.564552 5.169175 6.155738 4.606631 3.715715 47 H 8.289910 8.738984 10.402939 8.606393 6.867292 48 H 7.048061 7.497445 8.533749 6.958082 6.144072 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625042 6.766195 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395274 4.195160 6.845458 4.125627 4.815680 22 C 6.639804 7.243176 1.368150 7.994416 8.515093 23 C 2.362856 2.386721 8.612978 1.386827 1.385510 24 C 7.899679 7.743326 1.475005 9.248441 9.114737 25 C 4.528072 4.168445 7.366837 5.127894 4.802082 26 C 9.115706 9.104484 2.508686 10.478128 10.471450 27 C 8.083078 7.509231 2.482378 9.381943 8.883230 28 C 10.309369 10.096720 3.779164 11.663755 11.475752 29 C 9.405346 8.679565 3.761819 10.686182 10.041447 30 C 10.439406 9.907369 4.267073 11.758586 11.281678 31 C 11.792801 11.132542 5.705491 13.096800 12.495909 32 H 2.764082 3.831332 4.316128 3.979549 4.794488 33 H 4.122070 4.472019 3.632991 5.449174 5.724044 34 H 2.942731 4.213632 4.649245 4.232337 5.214211 35 H 4.573049 3.784631 4.058824 5.593245 4.949814 36 H 3.411248 2.946136 5.332221 4.186758 3.798865 37 H 4.591623 4.581280 4.295053 5.548312 5.534787 38 H 3.968097 2.869796 4.905279 5.021218 4.183398 39 H 3.353201 1.083702 6.545971 3.872585 2.150122 40 H 2.153769 3.871490 8.646191 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325624 4.698828 7.067300 3.990352 5.210538 43 H 7.553859 8.277742 2.212282 8.899480 9.537671 44 H 5.402877 4.689240 8.110827 5.874907 5.206820 45 H 9.241429 9.497649 2.735819 10.606276 10.838649 46 H 7.310400 6.540985 2.668080 8.565032 7.904687 47 H 11.247506 11.131481 4.656820 12.610473 12.508955 48 H 9.743483 8.762307 4.632232 10.969235 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816158 0.000000 23 C 4.762127 8.816983 0.000000 24 C 7.901823 2.538139 9.764024 0.000000 25 C 2.088854 7.688336 5.225834 8.135767 0.000000 26 C 8.987625 3.027549 11.067959 1.400712 9.302581 27 C 8.057206 3.765482 9.706735 1.400391 7.941307 28 C 10.057379 4.409037 12.169332 2.421374 10.168793 29 C 9.232967 4.947561 10.940978 2.420740 8.935978 30 C 10.168099 5.206443 12.112118 2.792238 10.002113 31 C 11.427065 6.620813 13.389053 4.230673 11.116484 32 H 4.774407 4.233341 4.826702 5.696608 5.926571 33 H 3.249121 3.803891 6.104297 4.655670 3.886931 34 H 2.645451 4.416690 5.193218 5.935321 4.133626 35 H 6.318076 4.859669 5.718619 4.846716 6.505318 36 H 5.991709 5.799784 4.319040 6.367235 6.458170 37 H 6.878993 4.684606 5.937453 5.333856 7.534822 38 H 3.772117 5.614042 5.071895 5.602340 3.255209 39 H 4.692607 7.214055 3.374032 7.352014 4.258949 40 H 4.573327 8.508895 2.162246 9.975547 5.821595 41 H 5.656106 9.385068 2.140268 9.782909 5.322709 42 H 1.081180 6.835790 4.883580 8.238856 3.149780 43 H 7.533679 1.079755 9.785980 2.942350 8.472285 44 H 3.132770 8.540840 5.760223 8.750973 1.080327 45 H 9.139621 2.733131 11.313742 2.160954 9.677029 46 H 7.408307 4.024975 8.793185 2.145000 7.176546 47 H 10.934866 5.075454 13.165318 3.406412 11.108107 48 H 9.558141 5.889548 11.092597 3.405886 9.034344 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808079 6.145213 8.076335 7.524013 8.389056 33 H 5.762439 4.920411 6.855354 6.162396 7.026941 34 H 6.969703 6.394999 8.198051 7.714311 8.525818 35 H 6.166439 4.641378 7.104280 5.823555 6.957316 36 H 7.644640 6.332828 8.698409 7.566159 8.664112 37 H 6.465131 5.533111 7.557159 6.773176 7.691369 38 H 6.942754 5.234904 7.799453 6.320828 7.528886 39 H 8.742887 6.938966 9.627177 8.017320 9.304926 40 H 11.146982 10.216023 12.381069 11.547089 12.564302 41 H 11.163830 9.421961 12.094908 10.501554 11.793969 42 H 9.254914 8.556935 10.405129 9.788089 10.647055 43 H 2.921792 4.302924 4.252732 5.302094 5.281051 44 H 9.923945 8.412328 10.688749 9.297045 10.401681 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350915 3.339257 0.000000 34 H 9.903344 2.571712 1.783319 0.000000 35 H 8.205782 3.061775 4.243975 4.689971 0.000000 36 H 9.947369 2.508142 4.738788 4.530845 1.778305 37 H 9.003892 2.491090 4.902685 4.834318 1.775048 38 H 8.707033 4.038076 2.552167 3.501182 3.437443 39 H 10.461392 4.281564 4.512045 4.671562 3.441022 40 H 13.929007 4.518518 6.127574 4.698459 6.482443 41 H 12.944393 5.766867 6.579905 6.222663 5.499223 42 H 11.953195 4.682265 3.641790 2.538197 6.704521 43 H 6.623934 5.170862 4.620514 5.178653 5.922190 44 H 11.427116 6.866352 4.775778 5.185239 7.120097 45 H 4.588471 6.831245 5.977671 6.980159 6.623194 46 H 4.604583 5.578312 4.409402 5.890597 3.798538 47 H 2.671783 8.954808 7.755282 9.041892 8.119797 48 H 2.672732 8.058496 6.643904 8.252368 6.052151 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949063 4.793307 0.000000 39 H 3.060505 4.610964 2.410148 0.000000 40 H 5.014073 6.223902 5.995096 4.955109 0.000000 41 H 4.447167 6.218911 4.745804 2.505543 4.295545 42 H 6.216418 6.996445 4.582066 5.353174 4.200767 43 H 6.845474 5.663103 6.591572 8.268999 9.347204 44 H 7.142481 8.295395 3.773782 4.623101 6.596856 45 H 7.947902 6.665362 7.468863 9.248052 11.187213 46 H 5.510893 4.938940 4.308320 5.914421 9.450795 47 H 9.680917 8.464163 8.835996 10.687831 13.290744 48 H 7.818585 7.195823 6.408984 7.994767 11.886849 41 42 43 44 45 41 H 0.000000 42 H 6.136573 0.000000 43 H 10.426696 7.484581 0.000000 44 H 5.529364 4.165666 9.327979 0.000000 45 H 11.602004 9.284493 2.275473 10.377700 0.000000 46 H 8.398312 7.975463 4.768207 7.616738 4.293026 47 H 13.148806 11.235912 4.712159 11.638148 2.464149 48 H 10.446150 10.204576 6.321619 9.280113 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891715 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231234045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 818 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000188 -0.000002967 -0.000001645 2 9 0.000000097 -0.000002294 -0.000000944 3 9 0.000000097 0.000001194 -0.000001042 4 8 -0.000000030 0.000001396 0.000000531 5 7 -0.000000031 -0.000000917 0.000002472 6 7 -0.000000099 -0.000000245 -0.000001086 7 7 -0.000000281 0.000000271 0.000003377 8 7 -0.000000262 -0.000001093 0.000004445 9 7 -0.000000080 0.000002637 0.000001155 10 6 -0.000000042 0.000000079 -0.000000205 11 6 0.000000170 -0.000000453 -0.000001704 12 6 -0.000000168 -0.000001377 0.000001041 13 6 0.000000072 0.000000305 -0.000000193 14 6 0.000000181 0.000001067 -0.000002793 15 6 0.000000061 -0.000001026 -0.000001618 16 6 0.000000074 -0.000000863 -0.000000878 17 6 0.000000007 0.000001827 -0.000000180 18 6 0.000000132 -0.000001014 -0.000000870 19 6 0.000000053 -0.000000590 -0.000001024 20 6 0.000000092 0.000002141 -0.000000449 21 6 -0.000000412 -0.000001961 0.000002885 22 6 -0.000000007 -0.000002694 -0.000001286 23 6 -0.000000016 0.000000893 -0.000000851 24 6 0.000000100 -0.000000339 -0.000000486 25 6 -0.000000106 -0.000000155 0.000004076 26 6 0.000000019 -0.000001089 -0.000000629 27 6 0.000000063 0.000001284 0.000000003 28 6 0.000000074 -0.000000259 -0.000000365 29 6 0.000000059 0.000002043 0.000000406 30 6 -0.000000044 0.000001215 0.000000396 31 6 -0.000000090 0.000001981 0.000000805 32 1 0.000000112 -0.000001394 -0.000002207 33 1 -0.000000103 -0.000001355 0.000001420 34 1 -0.000000036 -0.000002429 0.000000596 35 1 0.000000137 0.000001898 -0.000002302 36 1 0.000000179 0.000001427 -0.000003013 37 1 0.000000258 0.000000648 -0.000003937 38 1 -0.000000066 0.000001454 0.000001543 39 1 -0.000000032 0.000002767 0.000000090 40 1 0.000000068 -0.000001558 -0.000001357 41 1 0.000000043 0.000003306 -0.000000298 42 1 -0.000000113 -0.000003019 0.000002471 43 1 0.000000072 -0.000003597 -0.000001191 44 1 -0.000000342 0.000001001 0.000005228 45 1 0.000000041 -0.000002292 -0.000001040 46 1 -0.000000027 0.000001862 0.000000064 47 1 -0.000000027 -0.000000935 -0.000000294 48 1 -0.000000035 0.000003217 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005228 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 0.000000208 RMS 0.000000048 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 62 DE= -5.59D-11 DEPred=-1.45D-12 R= 3.85D+01 Trust test= 3.85D+01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00045 0.00283 0.00400 0.00610 0.00724 Eigenvalues --- 0.00891 0.01089 0.01238 0.01500 0.01526 Eigenvalues --- 0.01754 0.01849 0.01921 0.02096 0.02114 Eigenvalues --- 0.02150 0.02158 0.02183 0.02188 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02267 Eigenvalues --- 0.02273 0.02281 0.02295 0.02364 0.02509 Eigenvalues --- 0.02514 0.02717 0.02845 0.03186 0.03999 Eigenvalues --- 0.04874 0.05087 0.05233 0.05539 0.05634 Eigenvalues --- 0.05742 0.05932 0.06462 0.06673 0.06765 Eigenvalues --- 0.08028 0.08283 0.08401 0.09301 0.12741 Eigenvalues --- 0.14626 0.15695 0.15878 0.15988 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16014 0.16023 Eigenvalues --- 0.16042 0.16082 0.16127 0.16449 0.17581 Eigenvalues --- 0.18367 0.20181 0.21276 0.22078 0.22309 Eigenvalues --- 0.22665 0.23171 0.23525 0.24031 0.24137 Eigenvalues --- 0.24402 0.24714 0.24894 0.25006 0.25206 Eigenvalues --- 0.25432 0.25900 0.26256 0.27619 0.28110 Eigenvalues --- 0.28697 0.29464 0.29833 0.31240 0.31728 Eigenvalues --- 0.32857 0.33106 0.33963 0.34142 0.34497 Eigenvalues --- 0.34540 0.34578 0.34775 0.35135 0.35229 Eigenvalues --- 0.35386 0.35480 0.35505 0.35604 0.35622 Eigenvalues --- 0.35680 0.35856 0.36052 0.36243 0.36660 Eigenvalues --- 0.37484 0.40545 0.40722 0.42236 0.42517 Eigenvalues --- 0.43185 0.44388 0.45671 0.45757 0.46624 Eigenvalues --- 0.46778 0.46928 0.47517 0.47555 0.47899 Eigenvalues --- 0.48509 0.48839 0.49916 0.51813 0.52902 Eigenvalues --- 0.53499 0.54083 0.56681 0.59288 0.63050 Eigenvalues --- 0.65360 0.85706 1.29650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.51728571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46793269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26532 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A77 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0.00000 -1.02197 D11 1.05303 0.00000 0.00000 0.00000 0.00000 1.05303 D12 3.12430 0.00000 0.00000 0.00000 0.00000 3.12430 D13 1.96282 0.00000 0.00000 -0.00001 -0.00001 1.96281 D14 -2.24537 0.00000 0.00000 -0.00001 -0.00001 -2.24538 D15 -0.17409 -0.00000 0.00000 -0.00001 -0.00001 -0.17410 D16 -0.02108 -0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01887 -0.00000 0.00000 0.00001 0.00001 -3.01886 D19 0.12816 0.00000 0.00000 0.00001 0.00001 0.12817 D20 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01677 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91055 -0.00000 0.00000 0.00000 0.00000 -0.91055 D31 1.23835 0.00000 0.00000 0.00000 0.00000 1.23835 D32 -2.99445 0.00000 0.00000 0.00000 0.00000 -2.99444 D33 -2.97652 0.00000 0.00000 0.00000 0.00000 -2.97652 D34 -0.82762 0.00000 0.00000 0.00001 0.00001 -0.82761 D35 1.22277 0.00000 0.00000 0.00001 0.00001 1.22277 D36 1.18330 0.00000 0.00000 0.00000 0.00000 1.18331 D37 -2.95098 0.00000 0.00000 0.00000 0.00000 -2.95097 D38 -0.90059 0.00000 0.00000 0.00000 0.00000 -0.90058 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29235 D40 -0.78821 0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89807 0.00000 0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 0.00000 0.00000 0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 0.00000 0.00000 1.25914 D44 -0.85073 0.00000 0.00000 0.00000 0.00000 -0.85073 D45 -0.83196 -0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26081 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03597 D49 0.10901 0.00000 0.00000 0.00000 0.00000 0.10901 D50 1.18991 0.00000 0.00000 0.00000 0.00000 1.18991 D51 -1.94830 0.00000 0.00000 0.00001 0.00001 -1.94829 D52 -0.92877 0.00000 0.00000 0.00000 0.00000 -0.92876 D53 2.21622 0.00000 0.00000 0.00000 0.00000 2.21622 D54 1.10974 -0.00000 0.00000 -0.00000 -0.00000 1.10974 D55 -0.99053 -0.00000 0.00000 -0.00000 -0.00000 -0.99053 D56 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05898 0.00000 0.00000 -0.00000 -0.00000 1.05898 D62 -1.03547 0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86269 0.00000 0.00000 -0.00000 -0.00000 1.86269 D64 -1.27727 0.00000 0.00000 -0.00000 -0.00000 -1.27727 D65 -2.26062 0.00000 0.00000 -0.00000 -0.00000 -2.26062 D66 0.88261 0.00000 0.00000 -0.00000 -0.00000 0.88261 D67 -0.17238 0.00000 0.00000 -0.00000 -0.00000 -0.17238 D68 2.97085 0.00000 0.00000 -0.00000 -0.00000 2.97085 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13615 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13667 D78 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D86 -3.12540 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D88 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D89 -2.95286 0.00000 0.00000 0.00003 0.00003 -2.95283 D90 0.18907 0.00000 0.00000 0.00003 0.00003 0.18910 D91 0.19840 0.00000 0.00000 0.00003 0.00003 0.19843 D92 -2.94286 0.00000 0.00000 0.00003 0.00003 -2.94283 D93 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.513612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745244 -1.570320 2.611263 2 9 0 -3.549733 -0.898587 1.750521 3 9 0 -6.946891 -0.979030 -1.466017 4 8 0 -0.786291 0.289466 -1.237587 5 7 0 -2.181870 2.002423 0.774021 6 7 0 1.563623 -1.046319 0.241175 7 7 0 -1.975597 2.737062 -0.338074 8 7 0 -3.800769 3.472941 0.762439 9 7 0 8.679454 0.813972 -1.719908 10 6 0 -1.504198 -0.187928 -0.127190 11 6 0 -0.870563 -1.549411 0.280142 12 6 0 -1.370778 0.828620 1.032132 13 6 0 -2.977454 -0.400220 -0.488848 14 6 0 -0.778646 -2.495191 -0.919900 15 6 0 0.492552 -1.364317 0.895610 16 6 0 -3.933674 -0.750479 0.461873 17 6 0 -3.426314 -0.253495 -1.801893 18 6 0 2.660450 -0.940698 1.072210 19 6 0 -5.271358 -0.950440 0.169977 20 6 0 -4.760431 -0.446072 -2.148537 21 6 0 -3.280072 2.444277 1.407469 22 6 0 2.403988 -1.186024 2.393527 23 6 0 -5.659042 -0.791070 -1.151988 24 6 0 3.964011 -0.574786 0.486996 25 6 0 -2.969833 3.607831 -0.299341 26 6 0 5.149475 -0.668250 1.227220 27 6 0 4.019601 -0.123436 -0.837500 28 6 0 6.364281 -0.309996 0.664869 29 6 0 5.230592 0.235760 -1.410046 30 6 0 6.406776 0.144780 -0.658304 31 6 0 7.665770 0.515547 -1.247001 32 1 0 -1.528075 -1.981999 1.042053 33 1 0 -0.323282 1.131706 1.105229 34 1 0 -1.695420 0.405596 1.982857 35 1 0 -0.109859 -2.072051 -1.669961 36 1 0 -1.764809 -2.646821 -1.364759 37 1 0 -0.385498 -3.463422 -0.602766 38 1 0 -1.011317 1.229662 -1.350489 39 1 0 -2.700307 0.009818 -2.562150 40 1 0 -5.980348 -1.217452 0.943310 41 1 0 -5.107058 -0.333145 -3.168511 42 1 0 -3.646971 1.993320 2.319046 43 1 0 3.081726 -1.154248 3.233486 44 1 0 -3.091957 4.364670 -1.060515 45 1 0 5.129100 -1.036122 2.247523 46 1 0 3.099795 -0.057603 -1.406856 47 1 0 7.281028 -0.385270 1.238743 48 1 0 5.272548 0.587563 -2.434773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431583 0.000000 3 F 8.725983 4.679025 0.000000 4 O 4.540711 4.239914 6.293986 0.000000 5 N 4.970709 3.352679 6.050806 2.988049 0.000000 6 N 2.561569 5.333513 8.680316 3.081097 4.858753 7 N 5.886859 4.478624 6.308356 2.866060 1.348703 8 N 7.036964 4.488828 5.889324 4.818890 2.187096 9 N 9.348559 12.826914 15.730924 9.492526 11.207161 10 C 3.803961 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124666 6.347926 2.385807 3.818242 12 C 3.567369 2.871788 6.371921 2.404982 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955596 4.166439 6.375284 2.802731 5.006690 15 C 1.746355 4.157865 7.814796 2.986799 4.301426 16 C 5.213856 1.352761 3.584477 3.725006 3.277914 17 C 6.213845 3.612619 3.610218 2.753720 3.643232 18 C 2.536359 6.247259 9.937055 4.327642 5.674411 19 C 6.522548 2.337692 2.341945 4.861526 4.316156 20 C 7.364244 4.107702 2.351698 4.143023 4.602766 21 C 5.811134 3.371222 5.781134 4.225930 1.342586 22 C 1.716544 5.995237 10.118195 5.053706 5.815419 23 C 7.468880 3.589610 1.338842 4.991853 4.858379 24 C 3.982971 7.626119 11.091684 5.127035 6.670551 25 C 7.006187 4.984578 6.182024 4.081630 2.085743 26 C 4.703887 8.717976 12.396459 6.498139 7.815786 27 C 4.970799 8.037009 11.017759 4.840160 6.750890 28 C 6.078687 9.990633 13.497244 7.423569 8.854146 29 C 6.288974 9.400533 12.238053 6.019593 7.926907 30 C 6.759037 10.296753 13.425192 7.217805 8.903215 31 C 8.193333 11.694973 14.690527 8.455089 10.162251 32 H 2.792827 2.400585 6.054744 3.302508 4.046592 33 H 3.272740 3.866326 7.412065 2.532298 2.078990 34 H 3.202496 2.278893 6.433497 3.348323 2.061013 35 H 4.394520 4.990936 6.926854 2.494247 5.183399 36 H 4.823688 3.993400 5.444792 3.097653 5.134569 37 H 3.897742 4.704117 7.068895 3.827245 5.915907 38 H 5.159543 4.537539 6.334249 0.973320 2.545761 39 H 6.413490 4.488413 4.495865 2.344382 3.920369 40 H 6.938312 2.580921 2.606896 5.831410 4.982438 41 H 8.317802 5.190555 2.588559 4.773378 5.436466 42 H 5.663610 2.948864 5.835327 4.871987 2.129250 43 H 2.453452 6.800058 11.076516 6.085751 6.612034 44 H 7.964306 5.984426 6.601520 4.685588 3.126338 45 H 4.431238 8.694140 12.634208 6.992498 8.053214 46 H 4.896683 7.408947 10.089025 3.905223 6.074201 47 H 6.782670 10.854989 14.494894 8.465761 9.770542 48 H 7.114452 9.877144 12.357484 6.183174 8.238116 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033643 2.254750 0.000000 9 N 7.611936 10.915029 12.999543 0.000000 10 C 3.206877 2.970228 4.412214 10.356028 0.000000 11 C 2.485937 4.469580 5.834615 10.039353 1.555972 12 C 3.570956 2.425989 3.601392 10.420226 1.547642 13 C 4.644541 3.296815 4.152703 11.784450 1.531779 14 C 2.988905 5.398860 6.897978 10.052175 2.545247 15 C 1.294837 4.943182 6.469112 8.866298 2.533184 16 C 5.509674 4.078838 4.236186 12.895684 2.562384 17 C 5.449970 3.631911 4.538980 12.153017 2.550188 18 C 1.380146 6.083400 7.830933 6.863177 4.398808 19 C 6.836025 4.971703 4.698930 14.188375 3.855027 20 C 6.787097 4.600589 4.975278 13.505626 3.841294 21 C 6.083247 2.198704 1.321113 12.468707 3.526671 22 C 2.314811 6.483288 7.928771 7.765423 4.756483 23 C 7.360228 5.165069 5.029910 14.439223 4.321657 24 C 2.458583 6.850403 8.760808 5.388365 5.516176 25 C 6.519624 1.322211 1.355001 12.063562 4.072530 26 C 3.738122 8.050649 9.872808 4.831490 6.807092 27 C 2.836737 6.661402 8.755108 4.834419 5.569655 28 C 4.875244 8.935549 10.846584 3.508630 7.909186 29 C 4.221009 7.702909 9.836896 3.510697 6.868961 30 C 5.067929 8.779901 10.830011 2.596129 7.935760 31 C 6.472270 9.935655 12.011059 1.157693 9.264835 32 H 3.327988 4.937060 5.916053 10.937986 2.141586 33 H 3.008454 2.718536 4.206162 9.440954 2.157511 34 H 3.970249 3.301659 3.915421 11.023395 2.200258 35 H 2.739545 5.327520 7.091285 9.251142 2.806108 36 H 4.027293 5.484953 6.791288 11.008444 2.765077 37 H 3.217716 6.406596 7.851177 10.085508 3.493784 38 H 3.787321 2.055985 4.156658 9.706715 1.936221 39 H 5.211061 3.592991 4.925153 11.439187 2.720076 40 H 7.578508 5.772188 5.175236 15.037593 4.716122 41 H 7.525461 5.219539 5.625393 13.909789 4.717130 42 H 6.380224 3.225978 2.153127 13.024775 3.915787 43 H 3.357114 7.312650 8.653652 7.729461 5.767029 44 H 7.255869 2.101734 2.149595 12.312935 4.911030 45 H 4.091230 8.449790 10.113342 5.636343 7.096432 46 H 2.460363 5.891694 8.049122 5.655991 4.780301 47 H 5.841304 9.895474 11.743886 3.485311 8.892969 48 H 4.856583 7.845515 10.043538 3.488452 7.200738 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899843 3.067486 0.000000 15 C 1.507032 2.880905 3.858387 2.488151 0.000000 16 C 3.170799 3.063851 1.393164 3.861026 4.489588 17 C 3.542051 3.664409 1.395382 3.579562 4.885484 18 C 3.669599 4.402601 5.874945 4.267591 2.215947 19 C 4.442736 4.372973 2.449243 4.874275 5.824131 20 C 4.716663 4.819880 2.436325 4.643604 6.140345 21 C 4.798557 2.529156 3.432019 6.006008 5.385173 22 C 3.914222 4.490106 6.155119 4.777225 2.434981 23 C 5.055256 5.077695 2.789881 5.174569 6.508716 24 C 4.936172 5.543167 7.011895 5.306610 3.583483 25 C 5.598203 3.471860 4.012535 6.514083 6.175619 26 C 6.157456 6.692711 8.310457 6.564332 4.720318 27 C 5.215000 5.784299 7.011201 5.353054 4.121108 28 C 7.350316 7.827035 9.413141 7.635966 5.970096 29 C 6.577816 7.063555 8.284026 6.618858 5.506843 30 C 7.530646 7.988464 9.401570 7.659515 6.298418 31 C 8.914325 9.324788 10.709418 8.971047 7.718790 32 H 1.095429 2.815034 2.635599 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178862 2.634323 34 H 2.720603 1.090055 2.898668 4.204883 3.016939 35 H 2.157481 4.159942 3.523230 1.090374 2.728725 36 H 2.170180 4.240169 2.699064 1.092432 3.442348 37 H 2.162926 4.697371 4.014277 1.092066 2.724398 38 H 3.225215 2.442730 2.695298 3.756870 3.746373 39 H 3.722604 3.918794 2.131554 3.558769 4.902928 40 H 5.163321 5.044049 3.425831 5.671144 6.474741 41 H 5.596462 5.740634 3.423493 5.335339 6.995429 42 H 4.941307 2.862469 3.749874 6.234164 5.516842 43 H 4.949645 5.348132 7.151083 5.826767 3.494799 44 H 6.458197 4.454804 4.800426 7.240779 7.035369 45 H 6.334826 6.870434 8.579529 6.860242 4.840760 46 H 4.564559 5.169147 6.155735 4.606654 3.715719 47 H 8.289908 8.738991 10.402944 8.606384 6.867290 48 H 7.048067 7.497422 8.533749 6.958101 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625040 6.766196 0.000000 19 C 1.383686 2.788941 7.982963 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395263 4.195160 6.845455 4.125616 4.815678 22 C 6.639800 7.243175 1.368150 7.994412 8.515091 23 C 2.362856 2.386721 8.612978 1.386827 1.385510 24 C 7.899678 7.743329 1.475005 9.248441 9.114740 25 C 4.528057 4.168438 7.366841 5.127876 4.802072 26 C 9.115707 9.104488 2.508686 10.478128 10.471454 27 C 8.083076 7.509235 2.482378 9.381944 8.883235 28 C 10.309370 10.096726 3.779164 11.663756 11.475757 29 C 9.405345 8.679570 3.761819 10.686183 10.041454 30 C 10.439406 9.907375 4.267072 11.758588 11.281685 31 C 11.792801 11.132549 5.705490 13.096802 12.495917 32 H 2.764083 3.831327 4.316128 3.979548 4.794483 33 H 4.122069 4.472018 3.632988 5.449173 5.724043 34 H 2.942734 4.213636 4.649235 4.232341 5.214217 35 H 4.573055 3.784630 4.058826 5.593252 4.949815 36 H 3.411256 2.946132 5.332221 4.186766 3.798863 37 H 4.591630 4.581276 4.295053 5.548318 5.534785 38 H 3.968095 2.869796 4.905283 5.021216 4.183398 39 H 3.353201 1.083702 6.545973 3.872585 2.150121 40 H 2.153769 3.871490 8.646189 1.082592 3.412146 41 H 3.838057 2.167692 8.870570 3.399051 1.083166 42 H 3.325616 4.698830 7.067292 3.990345 5.210540 43 H 7.553854 8.277740 2.212282 8.899474 9.537668 44 H 5.402860 4.689230 8.110834 5.874886 5.206806 45 H 9.241429 9.497652 2.735818 10.606275 10.838650 46 H 7.310397 6.540988 2.668080 8.565032 7.904692 47 H 11.247508 11.131487 4.656820 12.610475 12.508961 48 H 9.743482 8.762313 4.632232 10.969237 10.090144 21 22 23 24 25 21 C 0.000000 22 C 6.816153 0.000000 23 C 4.762120 8.816979 0.000000 24 C 7.901819 2.538138 9.764026 0.000000 25 C 2.088854 7.688338 5.225819 8.135772 0.000000 26 C 8.987635 3.027550 11.067961 1.400712 9.302602 27 C 8.057187 3.765479 9.706738 1.400391 7.941294 28 C 10.057387 4.409037 12.169335 2.421374 10.168813 29 C 9.232949 4.947558 10.940983 2.420740 8.935966 30 C 10.168094 5.206441 12.112123 2.792237 10.002118 31 C 11.427059 6.620811 13.389059 4.230672 11.116489 32 H 4.774405 4.233341 4.826698 5.696608 5.926567 33 H 3.249123 3.803891 6.104296 4.655664 3.886932 34 H 2.645452 4.416678 5.193223 5.935310 4.133626 35 H 6.318073 4.859671 5.718623 4.846718 6.505313 36 H 5.991707 5.799785 4.319044 6.367236 6.458163 37 H 6.878990 4.684608 5.937455 5.333857 7.534817 38 H 3.772118 5.614045 5.071894 5.602345 3.255208 39 H 4.692611 7.214056 3.374032 7.352019 4.258949 40 H 4.573313 8.508890 2.162246 9.975545 5.821575 41 H 5.656107 9.385067 2.140268 9.782914 5.322702 42 H 1.081180 6.835780 4.883578 8.238848 3.149780 43 H 7.533671 1.079755 9.785975 2.942348 8.472286 44 H 3.132770 8.540845 5.760204 8.750983 1.080327 45 H 9.139642 2.733134 11.313741 2.160954 9.677062 46 H 7.408275 4.024971 8.793188 2.145000 7.176515 47 H 10.934881 5.075455 13.165321 3.406412 11.108136 48 H 9.558114 5.889544 11.092603 3.405886 9.034320 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438436 32 H 6.808076 6.145216 8.076333 7.524017 8.389057 33 H 5.762447 4.920387 6.855358 6.162374 7.026931 34 H 6.969700 6.394978 8.198045 7.714290 8.525804 35 H 6.166434 4.641393 7.104277 5.823569 6.957321 36 H 7.644633 6.332840 8.698405 7.566172 8.664117 37 H 6.465119 5.533128 7.557150 6.773191 7.691372 38 H 6.942767 5.234899 7.799466 6.320824 7.528891 39 H 8.742893 6.938972 9.627185 8.017328 9.304935 40 H 11.146981 10.216023 12.381069 11.547090 12.564302 41 H 11.163835 9.421968 12.094914 10.501564 11.793978 42 H 9.254918 8.556913 10.405131 9.788068 10.647044 43 H 2.921794 4.302919 4.252732 5.302089 5.281048 44 H 9.923972 8.412317 10.688774 9.297037 10.401691 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150900 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350904 3.339263 0.000000 34 H 9.903330 2.571717 1.783319 0.000000 35 H 8.205788 3.061775 4.243971 4.689970 0.000000 36 H 9.947374 2.508142 4.738787 4.530850 1.778305 37 H 9.003896 2.491089 4.902685 4.834319 1.775048 38 H 8.707038 4.038077 2.552164 3.501182 3.437440 39 H 10.461402 4.281558 4.512045 4.671566 3.441017 40 H 13.929008 4.518519 6.127573 4.698463 6.482450 41 H 12.944404 5.766861 6.579905 6.222669 5.499222 42 H 11.953184 4.682263 3.641791 2.538197 6.704519 43 H 6.623929 5.170862 4.620513 5.178639 5.922193 44 H 11.427126 6.866347 4.775779 5.185238 7.120092 45 H 4.588471 6.831239 5.977691 6.980163 6.623180 46 H 4.604583 5.578319 4.409363 5.890568 3.798565 47 H 2.671783 8.954804 7.755293 9.041890 8.119790 48 H 2.672732 8.058502 6.643872 8.252342 6.052172 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949060 4.793305 0.000000 39 H 3.060495 4.610956 2.410152 0.000000 40 H 5.014084 6.223911 5.995093 4.955109 0.000000 41 H 4.447161 6.218907 4.745805 2.505543 4.295545 42 H 6.216419 6.996443 4.582067 5.353179 4.200756 43 H 6.845475 5.663106 6.591575 8.269000 9.347196 44 H 7.142471 8.295388 3.773781 4.623098 6.596833 45 H 7.947887 6.665338 7.468881 9.248057 11.187211 46 H 5.510916 4.938971 4.308302 5.914426 9.450794 47 H 9.680908 8.464148 8.836012 10.687840 13.290744 48 H 7.818604 7.195848 6.408972 7.994776 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136577 0.000000 43 H 10.426694 7.484567 0.000000 44 H 5.529352 4.165667 9.327983 0.000000 45 H 11.602005 9.284507 2.275482 10.377738 0.000000 46 H 8.398320 7.975430 4.768201 7.616708 4.293026 47 H 13.148812 11.235920 4.712161 11.638184 2.464150 48 H 10.446162 10.204547 6.321612 9.280090 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2237104788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2462 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1533 404. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000071 -0.000003017 -0.000001703 2 9 0.000000082 -0.000002357 -0.000000966 3 9 0.000000099 0.000001195 -0.000001074 4 8 0.000000084 0.000001322 0.000000451 5 7 -0.000000229 -0.000001182 0.000002501 6 7 -0.000000025 -0.000000143 -0.000000990 7 7 -0.000000182 0.000000271 0.000003299 8 7 -0.000000177 -0.000001280 0.000004190 9 7 -0.000000095 0.000002620 0.000001137 10 6 -0.000000000 0.000000136 -0.000000151 11 6 0.000000147 -0.000000418 -0.000001637 12 6 0.000000005 -0.000001342 0.000001060 13 6 -0.000000001 0.000000264 -0.000000220 14 6 0.000000185 0.000000985 -0.000002794 15 6 0.000000069 -0.000001041 -0.000001592 16 6 0.000000023 -0.000000835 -0.000000850 17 6 -0.000000007 0.000001826 -0.000000262 18 6 0.000000175 -0.000001061 -0.000000954 19 6 0.000000076 -0.000000613 -0.000001062 20 6 0.000000037 0.000002144 -0.000000457 21 6 -0.000000335 -0.000001787 0.000002898 22 6 0.000000052 -0.000002643 -0.000001297 23 6 0.000000007 0.000000875 -0.000000741 24 6 -0.000000007 -0.000000312 -0.000000550 25 6 -0.000000294 0.000000132 0.000004377 26 6 -0.000000007 -0.000001074 -0.000000638 27 6 0.000000043 0.000001271 0.000000016 28 6 0.000000002 -0.000000348 -0.000000116 29 6 -0.000000147 0.000001987 0.000000413 30 6 -0.000000099 0.000001215 0.000000321 31 6 0.000000161 0.000002071 0.000000699 32 1 0.000000116 -0.000001339 -0.000002175 33 1 -0.000000046 -0.000001376 0.000001479 34 1 -0.000000074 -0.000002445 0.000000570 35 1 0.000000154 0.000001921 -0.000002305 36 1 0.000000187 0.000001438 -0.000003007 37 1 0.000000241 0.000000649 -0.000003935 38 1 -0.000000135 0.000001496 0.000001557 39 1 0.000000022 0.000002825 0.000000118 40 1 0.000000092 -0.000001567 -0.000001352 41 1 0.000000032 0.000003321 -0.000000312 42 1 -0.000000169 -0.000003033 0.000002410 43 1 0.000000082 -0.000003592 -0.000001201 44 1 -0.000000315 0.000000985 0.000005226 45 1 0.000000062 -0.000002278 -0.000001014 46 1 0.000000023 0.000001843 0.000000070 47 1 0.000000035 -0.000000925 -0.000000262 48 1 -0.000000019 0.000003218 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005226 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 0.000000182 RMS 0.000000037 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= 3.37D-11 DEPred=-5.51D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00166 0.00248 0.00395 0.00569 0.00607 Eigenvalues --- 0.00873 0.01061 0.01208 0.01498 0.01525 Eigenvalues --- 0.01732 0.01851 0.01920 0.02096 0.02113 Eigenvalues --- 0.02150 0.02157 0.02179 0.02188 0.02199 Eigenvalues --- 0.02206 0.02213 0.02221 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02291 0.02367 0.02505 Eigenvalues --- 0.02510 0.02715 0.02837 0.03120 0.04001 Eigenvalues --- 0.04875 0.05000 0.05222 0.05547 0.05625 Eigenvalues --- 0.05739 0.05915 0.06152 0.06645 0.06727 Eigenvalues --- 0.07988 0.08296 0.08344 0.09305 0.12736 Eigenvalues --- 0.14612 0.15633 0.15880 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16016 0.16021 Eigenvalues --- 0.16054 0.16076 0.16131 0.16462 0.17622 Eigenvalues --- 0.18383 0.20247 0.21248 0.22085 0.22260 Eigenvalues --- 0.22639 0.23118 0.23504 0.24072 0.24102 Eigenvalues --- 0.24417 0.24604 0.24884 0.25007 0.25161 Eigenvalues --- 0.25423 0.25901 0.26189 0.27588 0.28153 Eigenvalues --- 0.28655 0.29425 0.29758 0.30883 0.31696 Eigenvalues --- 0.32485 0.33063 0.33877 0.34137 0.34499 Eigenvalues --- 0.34544 0.34578 0.34790 0.35126 0.35241 Eigenvalues --- 0.35365 0.35479 0.35504 0.35612 0.35623 Eigenvalues --- 0.35683 0.35850 0.36031 0.36233 0.36659 Eigenvalues --- 0.37479 0.40081 0.40548 0.42209 0.42542 Eigenvalues --- 0.43160 0.44309 0.45234 0.45751 0.46630 Eigenvalues --- 0.46753 0.46858 0.47407 0.47529 0.47890 Eigenvalues --- 0.48296 0.48549 0.49902 0.51774 0.52880 Eigenvalues --- 0.53512 0.53969 0.56654 0.59315 0.62447 Eigenvalues --- 0.65079 0.82499 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.34433234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65927422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26532 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 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2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.779675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570320 2.611266 2 9 0 -3.549737 -0.898605 1.750515 3 9 0 -6.946886 -0.979031 -1.466034 4 8 0 -0.786287 0.289470 -1.237578 5 7 0 -2.181876 2.002422 0.774028 6 7 0 1.563623 -1.046316 0.241178 7 7 0 -1.975591 2.737067 -0.338061 8 7 0 -3.800769 3.472945 0.762442 9 7 0 8.679450 0.813964 -1.719923 10 6 0 -1.504198 -0.187927 -0.127184 11 6 0 -0.870563 -1.549410 0.280147 12 6 0 -1.370786 0.828618 1.032141 13 6 0 -2.977453 -0.400220 -0.488849 14 6 0 -0.778646 -2.495191 -0.919894 15 6 0 0.492553 -1.364315 0.895614 16 6 0 -3.933674 -0.750488 0.461866 17 6 0 -3.426310 -0.253486 -1.801894 18 6 0 2.660451 -0.940696 1.072211 19 6 0 -5.271358 -0.950450 0.169966 20 6 0 -4.760425 -0.446063 -2.148543 21 6 0 -3.280081 2.444276 1.407470 22 6 0 2.403991 -1.186023 2.393528 23 6 0 -5.659039 -0.791071 -1.151999 24 6 0 3.964011 -0.574784 0.486995 25 6 0 -2.969824 3.607839 -0.299331 26 6 0 5.149474 -0.668231 1.227222 27 6 0 4.019601 -0.123454 -0.837508 28 6 0 6.364280 -0.309980 0.664868 29 6 0 5.230591 0.235739 -1.410058 30 6 0 6.406775 0.144777 -0.658312 31 6 0 7.665767 0.515541 -1.247013 32 1 0 -1.528074 -1.981997 1.042060 33 1 0 -0.323290 1.131703 1.105248 34 1 0 -1.695435 0.405591 1.982862 35 1 0 -0.109859 -2.072051 -1.669955 36 1 0 -1.764810 -2.646821 -1.364752 37 1 0 -0.385499 -3.463422 -0.602759 38 1 0 -1.011313 1.229666 -1.350477 39 1 0 -2.700301 0.009835 -2.562147 40 1 0 -5.980349 -1.217470 0.943294 41 1 0 -5.107049 -0.333129 -3.168517 42 1 0 -3.646989 1.993314 2.319041 43 1 0 3.081730 -1.154249 3.233487 44 1 0 -3.091940 4.364683 -1.060502 45 1 0 5.129100 -1.036087 2.247531 46 1 0 3.099795 -0.057634 -1.406867 47 1 0 7.281025 -0.385240 1.238745 48 1 0 5.272547 0.587527 -2.434790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725991 4.679025 0.000000 4 O 4.540707 4.239915 6.293987 0.000000 5 N 4.970712 3.352690 6.050806 2.988048 0.000000 6 N 2.561569 5.333514 8.680315 3.081091 4.858754 7 N 5.886856 4.478638 6.308365 2.866061 1.348703 8 N 7.036969 4.488848 5.889333 4.818889 2.187096 9 N 9.348561 12.826919 15.730915 9.492520 11.207169 10 C 3.803962 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124660 6.347927 2.385807 3.818242 12 C 3.567371 2.871792 6.371920 2.404983 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828513 14 C 3.955595 4.166427 6.375280 2.802735 5.006690 15 C 1.746355 4.157866 7.814798 2.986795 4.301427 16 C 5.213862 1.352761 3.584477 3.725006 3.277919 17 C 6.213849 3.612619 3.610218 2.753720 3.643228 18 C 2.536359 6.247263 9.937056 4.327636 5.674415 19 C 6.522555 2.337691 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143023 4.602762 21 C 5.811142 3.371238 5.781134 4.225929 1.342586 22 C 1.716544 5.995244 10.118200 5.053701 5.815423 23 C 7.468887 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626123 11.091682 5.127028 6.670555 25 C 7.006187 4.984597 6.182037 4.081631 2.085743 26 C 4.703887 8.717980 12.396457 6.498130 7.815783 27 C 4.970800 8.037014 11.017753 4.840157 6.750904 28 C 6.078688 9.990638 13.497241 7.423560 8.854145 29 C 6.288975 9.400538 12.238045 6.019589 7.926920 30 C 6.759037 10.296758 13.425186 7.217799 8.903222 31 C 8.193334 11.694978 14.690519 8.455082 10.162258 32 H 2.792826 2.400576 6.054750 3.302509 4.046590 33 H 3.272734 3.866327 7.412065 2.532302 2.078990 34 H 3.202506 2.278892 6.433490 3.348323 2.061013 35 H 4.394519 4.990926 6.926847 2.494251 5.183400 36 H 4.823688 3.993383 5.444786 3.097658 5.134567 37 H 3.897741 4.704102 7.068892 3.827248 5.915907 38 H 5.159539 4.537542 6.334250 0.973320 2.545760 39 H 6.413493 4.488413 4.495865 2.344382 3.920360 40 H 6.938319 2.580921 2.606896 5.831411 4.982444 41 H 8.317807 5.190555 2.588559 4.773378 5.436460 42 H 5.663623 2.948877 5.835319 4.871985 2.129250 43 H 2.453452 6.800068 11.076522 6.085746 6.612039 44 H 7.964304 5.984446 6.601540 4.685589 3.126338 45 H 4.431238 8.694144 12.634210 6.992488 8.053205 46 H 4.896683 7.408952 10.089018 3.905224 6.074223 47 H 6.782670 10.854993 14.494891 8.465751 9.770537 48 H 7.114452 9.877149 12.357473 6.183173 8.238135 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033644 2.254750 0.000000 9 N 7.611935 10.915026 12.999546 0.000000 10 C 3.206876 2.970230 4.412216 10.356027 0.000000 11 C 2.485937 4.469581 5.834618 10.039351 1.555972 12 C 3.570960 2.425989 3.601392 10.420236 1.547642 13 C 4.644539 3.296822 4.152708 11.784446 1.531779 14 C 2.988905 5.398864 6.897980 10.052172 2.545247 15 C 1.294837 4.943180 6.469114 8.866297 2.533184 16 C 5.509673 4.078850 4.236201 12.895683 2.562384 17 C 5.449968 3.631913 4.538978 12.153008 2.550188 18 C 1.380146 6.083395 7.830935 6.863178 4.398808 19 C 6.836024 4.971715 4.698945 14.188372 3.855027 20 C 6.787095 4.600593 4.975279 13.505615 3.841294 21 C 6.083250 2.198704 1.321112 12.468717 3.526671 22 C 2.314811 6.483283 7.928775 7.765425 4.756483 23 C 7.360226 5.165078 5.029919 14.439215 4.321658 24 C 2.458583 6.850398 8.760810 5.388365 5.516175 25 C 6.519621 1.322211 1.355001 12.063558 4.072533 26 C 3.738123 8.050635 9.872802 4.831491 6.807090 27 C 2.836735 6.661408 8.755119 4.834419 5.569656 28 C 4.875245 8.935536 10.846578 3.508631 7.909184 29 C 4.221007 7.702914 9.836906 3.510697 6.868962 30 C 5.067929 8.779897 10.830014 2.596129 7.935760 31 C 6.472270 9.935651 12.011062 1.157693 9.264834 32 H 3.327988 4.937061 5.916056 10.937985 2.141586 33 H 3.008459 2.718536 4.206161 9.440968 2.157511 34 H 3.970259 3.301659 3.915421 11.023413 2.200257 35 H 2.739545 5.327524 7.091287 9.251138 2.806109 36 H 4.027293 5.484959 6.791290 11.008440 2.765077 37 H 3.217717 6.406600 7.851180 10.085504 3.493784 38 H 3.787315 2.055985 4.156657 9.706709 1.936221 39 H 5.211058 3.592987 4.925145 11.439174 2.720076 40 H 7.578507 5.772202 5.175255 15.037591 4.716122 41 H 7.525458 5.219541 5.625389 13.909774 4.717131 42 H 6.380231 3.225978 2.153127 13.024792 3.915786 43 H 3.357114 7.312647 8.653658 7.729463 5.767030 44 H 7.255863 2.101734 2.149595 12.312923 4.911034 45 H 4.091233 8.449770 10.113329 5.636344 7.096428 46 H 2.460360 5.891710 8.049142 5.655991 4.780306 47 H 5.841306 9.895457 11.743876 3.485312 8.892966 48 H 4.856580 7.845528 10.043555 3.488452 7.200740 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880907 3.858387 2.488151 0.000000 16 C 3.170796 3.063851 1.393164 3.861017 4.489589 17 C 3.542055 3.664407 1.395382 3.579565 4.885486 18 C 3.669599 4.402606 5.874945 4.267590 2.215947 19 C 4.442734 4.372973 2.449243 4.874267 5.824132 20 C 4.716666 4.819877 2.436325 4.643605 6.140347 21 C 4.798558 2.529156 3.432020 6.006008 5.385176 22 C 3.914222 4.490111 6.155121 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174565 6.508717 24 C 4.936171 5.543174 7.011894 5.306609 3.583483 25 C 5.598206 3.471860 4.012544 6.514087 6.175618 26 C 6.157457 6.692713 8.310455 6.564336 4.720319 27 C 5.214998 5.784314 7.011199 5.353046 4.121106 28 C 7.350316 7.827038 9.413138 7.635968 5.970096 29 C 6.577814 7.063569 8.284024 6.618850 5.506842 30 C 7.530645 7.988474 9.401567 7.659513 6.298418 31 C 8.914324 9.324798 10.709415 8.971044 7.718790 32 H 1.095429 2.815030 2.635602 2.162007 2.117997 33 H 2.858087 1.092910 3.454346 4.178864 2.634322 34 H 2.720603 1.090055 2.898664 4.204881 3.016946 35 H 2.157481 4.159944 3.523226 1.090374 2.728724 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162927 4.697370 4.014275 1.092066 2.724398 38 H 3.225215 2.442730 2.695299 3.756874 3.746369 39 H 3.722609 3.918790 2.131554 3.558779 4.902929 40 H 5.163318 5.044050 3.425830 5.671132 6.474742 41 H 5.596467 5.740631 3.423493 5.335344 6.995431 42 H 4.941307 2.862469 3.749870 6.234161 5.516849 43 H 4.949645 5.348138 7.151087 5.826766 3.494799 44 H 6.458200 4.454804 4.800437 7.240785 7.035368 45 H 6.334829 6.870430 8.579528 6.860250 4.840763 46 H 4.564555 5.169168 6.155734 4.606641 3.715716 47 H 8.289909 8.738991 10.402941 8.606388 6.867291 48 H 7.048063 7.497440 8.533747 6.958090 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625042 6.766195 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395271 4.195154 6.845462 4.125623 4.815673 22 C 6.639805 7.243176 1.368150 7.994417 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899680 7.743325 1.475005 9.248441 9.114736 25 C 4.528072 4.168441 7.366838 5.127893 4.802078 26 C 9.115708 9.104484 2.508686 10.478129 10.471450 27 C 8.083077 7.509229 2.482378 9.381942 8.883228 28 C 10.309370 10.096719 3.779164 11.663756 11.475751 29 C 9.405345 8.679562 3.761819 10.686180 10.041445 30 C 10.439405 9.907368 4.267072 11.758586 11.281677 31 C 11.792801 11.132541 5.705491 13.096800 12.495907 32 H 2.764082 3.831334 4.316128 3.979549 4.794490 33 H 4.122070 4.472019 3.632993 5.449173 5.724043 34 H 2.942730 4.213631 4.649249 4.232336 5.214210 35 H 4.573046 3.784631 4.058825 5.593243 4.949813 36 H 3.411244 2.946138 5.332221 4.186755 3.798866 37 H 4.591621 4.581281 4.295053 5.548310 5.534788 38 H 3.968098 2.869795 4.905277 5.021219 4.183398 39 H 3.353201 1.083702 6.545970 3.872585 2.150122 40 H 2.153769 3.871490 8.646192 1.082591 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325618 4.698820 7.067304 3.990344 5.210528 43 H 7.553860 8.277742 2.212282 8.899482 9.537672 44 H 5.402878 4.689237 8.110827 5.874908 5.206817 45 H 9.241431 9.497649 2.735819 10.606278 10.838649 46 H 7.310397 6.540982 2.668080 8.565029 7.904684 47 H 11.247508 11.131481 4.656820 12.610475 12.508955 48 H 9.743481 8.762304 4.632232 10.969233 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.762120 8.816984 0.000000 24 C 7.901827 2.538138 9.764024 0.000000 25 C 2.088854 7.688335 5.225832 8.135768 0.000000 26 C 8.987635 3.027549 11.067960 1.400712 9.302588 27 C 8.057202 3.765481 9.706733 1.400391 7.941300 28 C 10.057389 4.409037 12.169332 2.421374 10.168799 29 C 9.232964 4.947559 10.940976 2.420740 8.935971 30 C 10.168103 5.206442 12.112117 2.792238 10.002113 31 C 11.427068 6.620812 13.389052 4.230673 11.116484 32 H 4.774405 4.233341 4.826703 5.696608 5.926570 33 H 3.249123 3.803890 6.104296 4.655672 3.886932 34 H 2.645452 4.416693 5.193217 5.935325 4.133626 35 H 6.318074 4.859669 5.718617 4.846716 6.505318 36 H 5.991705 5.799784 4.319038 6.367235 6.458169 37 H 6.878990 4.684607 5.937452 5.333857 7.534821 38 H 3.772116 5.614039 5.071896 5.602338 3.255208 39 H 4.692601 7.214055 3.374032 7.352013 4.258944 40 H 4.573323 8.508896 2.162246 9.975547 5.821596 41 H 5.656098 9.385068 2.140269 9.782908 5.322704 42 H 1.081180 6.835795 4.883570 8.238862 3.149780 43 H 7.533682 1.079755 9.785981 2.942349 8.472284 44 H 3.132769 8.540838 5.760222 8.750973 1.080327 45 H 9.139636 2.733133 11.313743 2.160954 9.677041 46 H 7.408297 4.024973 8.793183 2.145000 7.176532 47 H 10.934880 5.075455 13.165318 3.406412 11.108117 48 H 9.558134 5.889546 11.092595 3.405886 9.034332 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808078 6.145214 8.076334 7.524015 8.389056 33 H 5.762446 4.920408 6.855361 6.162394 7.026943 34 H 6.969711 6.394999 8.198058 7.714311 8.525821 35 H 6.166436 4.641383 7.104278 5.823560 6.957318 36 H 7.644636 6.332833 8.698407 7.566164 8.664114 37 H 6.465126 5.533118 7.557155 6.773182 7.691370 38 H 6.942755 5.234899 7.799455 6.320823 7.528884 39 H 8.742886 6.938964 9.627176 8.017318 9.304924 40 H 11.146983 10.216022 12.381070 11.547088 12.564302 41 H 11.163830 9.421959 12.094906 10.501552 11.793967 42 H 9.254926 8.556933 10.405141 9.788088 10.647060 43 H 2.921793 4.302922 4.252732 5.302092 5.281050 44 H 9.923952 8.412319 10.688754 9.297037 10.401680 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350917 3.339255 0.000000 34 H 9.903347 2.571710 1.783319 0.000000 35 H 8.205783 3.061775 4.243977 4.689971 0.000000 36 H 9.947370 2.508142 4.738789 4.530844 1.778305 37 H 9.003894 2.491089 4.902685 4.834317 1.775048 38 H 8.707032 4.038076 2.552167 3.501182 3.437445 39 H 10.461390 4.281567 4.512045 4.671561 3.441024 40 H 13.929007 4.518517 6.127573 4.698458 6.482439 41 H 12.944391 5.766870 6.579905 6.222662 5.499222 42 H 11.953201 4.682262 3.641791 2.538197 6.704518 43 H 6.623932 5.170862 4.620513 5.178655 5.922191 44 H 11.427115 6.866352 4.775778 5.185238 7.120097 45 H 4.588471 6.831243 5.977682 6.980169 6.623188 46 H 4.604583 5.578315 4.409394 5.890592 3.798549 47 H 2.671783 8.954806 7.755291 9.041900 8.119793 48 H 2.672732 8.058498 6.643899 8.252365 6.052159 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949065 4.793308 0.000000 39 H 3.060510 4.610967 2.410147 0.000000 40 H 5.014069 6.223899 5.995096 4.955109 0.000000 41 H 4.447169 6.218913 4.745804 2.505543 4.295545 42 H 6.216412 6.996441 4.582064 5.353167 4.200759 43 H 6.845474 5.663103 6.591569 8.268999 9.347206 44 H 7.142481 8.295394 3.773781 4.623096 6.596857 45 H 7.947895 6.665352 7.468867 9.248052 11.187215 46 H 5.510902 4.938953 4.308310 5.914418 9.450793 47 H 9.680913 8.464156 8.835998 10.687831 13.290746 48 H 7.818592 7.195833 6.408976 7.994764 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136563 0.000000 43 H 10.426697 7.484586 0.000000 44 H 5.529360 4.165666 9.327977 0.000000 45 H 11.602003 9.284510 2.275476 10.377712 0.000000 46 H 8.398310 7.975454 4.768204 7.616721 4.293026 47 H 13.148805 11.235927 4.712160 11.638158 2.464150 48 H 10.446147 10.204571 6.321616 9.280098 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891717 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232518318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3461 2658. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000003001 -0.000001672 2 9 0.000000051 -0.000002302 -0.000000901 3 9 0.000000088 0.000001172 -0.000001045 4 8 -0.000000072 0.000001409 0.000000520 5 7 -0.000000017 -0.000000794 0.000002391 6 7 0.000000164 -0.000000242 -0.000001090 7 7 -0.000000315 0.000000252 0.000003248 8 7 -0.000000443 -0.000001214 0.000004237 9 7 -0.000000043 0.000002642 0.000001137 10 6 0.000000036 -0.000000056 -0.000000191 11 6 0.000000106 -0.000000410 -0.000001795 12 6 -0.000000146 -0.000001352 0.000001084 13 6 0.000000114 0.000000376 -0.000000404 14 6 0.000000185 0.000001047 -0.000002798 15 6 0.000000057 -0.000001019 -0.000001454 16 6 0.000000065 -0.000000928 -0.000000717 17 6 -0.000000031 0.000001850 -0.000000202 18 6 0.000000048 -0.000001044 -0.000000953 19 6 -0.000000007 -0.000000605 -0.000001016 20 6 0.000000055 0.000002133 -0.000000386 21 6 -0.000000270 -0.000002003 0.000003083 22 6 0.000000064 -0.000002639 -0.000001326 23 6 0.000000077 0.000000966 -0.000001004 24 6 0.000000085 -0.000000335 -0.000000473 25 6 0.000000052 -0.000000033 0.000004229 26 6 -0.000000075 -0.000001081 -0.000000694 27 6 -0.000000005 0.000001226 0.000000131 28 6 0.000000010 -0.000000362 -0.000000198 29 6 -0.000000027 0.000002071 0.000000372 30 6 -0.000000077 0.000001198 0.000000397 31 6 0.000000033 0.000002027 0.000000742 32 1 0.000000104 -0.000001392 -0.000002208 33 1 -0.000000150 -0.000001312 0.000001404 34 1 -0.000000051 -0.000002494 0.000000661 35 1 0.000000144 0.000001924 -0.000002298 36 1 0.000000180 0.000001441 -0.000002996 37 1 0.000000263 0.000000655 -0.000003934 38 1 -0.000000049 0.000001456 0.000001564 39 1 -0.000000026 0.000002731 0.000000116 40 1 0.000000055 -0.000001570 -0.000001329 41 1 0.000000058 0.000003300 -0.000000251 42 1 -0.000000162 -0.000003015 0.000002491 43 1 0.000000031 -0.000003584 -0.000001208 44 1 -0.000000352 0.000001002 0.000005207 45 1 0.000000065 -0.000002281 -0.000001096 46 1 -0.000000007 0.000001890 0.000000073 47 1 0.000000023 -0.000000946 -0.000000308 48 1 -0.000000019 0.000003248 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005207 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 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= -2.36D-11 DEPred=-5.78D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00183 0.00287 0.00397 0.00611 0.00643 Eigenvalues --- 0.00893 0.01048 0.01212 0.01507 0.01527 Eigenvalues --- 0.01739 0.01849 0.01920 0.02095 0.02112 Eigenvalues --- 0.02150 0.02157 0.02181 0.02187 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02291 0.02365 0.02506 Eigenvalues --- 0.02509 0.02712 0.02847 0.03089 0.03999 Eigenvalues --- 0.04781 0.04879 0.05223 0.05539 0.05619 Eigenvalues --- 0.05739 0.05914 0.06046 0.06641 0.06776 Eigenvalues --- 0.07976 0.08291 0.08346 0.09299 0.12693 Eigenvalues --- 0.14614 0.15617 0.15854 0.15992 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16014 0.16020 Eigenvalues --- 0.16048 0.16076 0.16131 0.16458 0.17616 Eigenvalues --- 0.18374 0.20212 0.21254 0.22089 0.22289 Eigenvalues --- 0.22648 0.23097 0.23508 0.24068 0.24120 Eigenvalues --- 0.24432 0.24574 0.24855 0.25004 0.25132 Eigenvalues --- 0.25395 0.25902 0.26203 0.27467 0.28160 Eigenvalues --- 0.28645 0.29408 0.29735 0.30867 0.31730 Eigenvalues --- 0.32206 0.33035 0.33922 0.34150 0.34501 Eigenvalues --- 0.34546 0.34577 0.34785 0.35124 0.35233 Eigenvalues --- 0.35344 0.35479 0.35505 0.35608 0.35621 Eigenvalues --- 0.35681 0.35853 0.36030 0.36218 0.36654 Eigenvalues --- 0.37519 0.40172 0.40538 0.42209 0.42513 Eigenvalues --- 0.43170 0.44283 0.45117 0.45705 0.46602 Eigenvalues --- 0.46766 0.46849 0.47490 0.47529 0.47870 Eigenvalues --- 0.48248 0.48530 0.49896 0.51900 0.52883 Eigenvalues --- 0.53542 0.53993 0.56641 0.59349 0.61965 Eigenvalues --- 0.65190 0.83667 1.29446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.39520166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83428380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26532 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.684082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570295 2.611274 2 9 0 -3.549736 -0.898595 1.750519 3 9 0 -6.946885 -0.979040 -1.466029 4 8 0 -0.786287 0.289470 -1.237577 5 7 0 -2.181880 2.002426 0.774021 6 7 0 1.563625 -1.046315 0.241180 7 7 0 -1.975597 2.737067 -0.338071 8 7 0 -3.800787 3.472934 0.762420 9 7 0 8.679457 0.813956 -1.719920 10 6 0 -1.504198 -0.187924 -0.127183 11 6 0 -0.870561 -1.549405 0.280153 12 6 0 -1.370787 0.828625 1.032139 13 6 0 -2.977452 -0.400221 -0.488846 14 6 0 -0.778644 -2.495190 -0.919885 15 6 0 0.492554 -1.364307 0.895619 16 6 0 -3.933674 -0.750485 0.461870 17 6 0 -3.426309 -0.253493 -1.801892 18 6 0 2.660453 -0.940691 1.072213 19 6 0 -5.271357 -0.950450 0.169970 20 6 0 -4.760424 -0.446073 -2.148541 21 6 0 -3.280094 2.444272 1.407455 22 6 0 2.403994 -1.186007 2.393532 23 6 0 -5.659037 -0.791077 -1.151995 24 6 0 3.964014 -0.574785 0.486995 25 6 0 -2.969837 3.607830 -0.299350 26 6 0 5.149483 -0.668285 1.227206 27 6 0 4.019598 -0.123405 -0.837491 28 6 0 6.364290 -0.310035 0.664852 29 6 0 5.230589 0.235788 -1.410040 30 6 0 6.406779 0.144773 -0.658311 31 6 0 7.665773 0.515535 -1.247011 32 1 0 -1.528072 -1.981991 1.042068 33 1 0 -0.323292 1.131714 1.105242 34 1 0 -1.695434 0.405602 1.982863 35 1 0 -0.109861 -2.072050 -1.669949 36 1 0 -1.764808 -2.646826 -1.364740 37 1 0 -0.385492 -3.463418 -0.602748 38 1 0 -1.011312 1.229666 -1.350479 39 1 0 -2.700301 0.009825 -2.562146 40 1 0 -5.980347 -1.217467 0.943300 41 1 0 -5.107048 -0.333144 -3.168516 42 1 0 -3.647002 1.993311 2.319026 43 1 0 3.081733 -1.154224 3.233490 44 1 0 -3.091956 4.364669 -1.060524 45 1 0 5.129112 -1.036184 2.247499 46 1 0 3.099788 -0.057545 -1.406838 47 1 0 7.281040 -0.385337 1.238715 48 1 0 5.272541 0.587615 -2.434759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431588 0.000000 3 F 8.725990 4.679025 0.000000 4 O 4.540703 4.239914 6.293987 0.000000 5 N 4.970706 3.352686 6.050805 2.988048 0.000000 6 N 2.561569 5.333516 8.680315 3.081093 4.858761 7 N 5.886850 4.478635 6.308363 2.866060 1.348703 8 N 7.036964 4.488835 5.889311 4.818884 2.187096 9 N 9.348559 12.826922 15.730920 9.492526 11.207179 10 C 3.803959 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124661 6.347927 2.385806 3.818242 12 C 3.567365 2.871790 6.371920 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828512 14 C 3.955599 4.166428 6.375278 2.802734 5.006690 15 C 1.746355 4.157866 7.814798 2.986794 4.301427 16 C 5.213860 1.352761 3.584477 3.725006 3.277917 17 C 6.213847 3.612620 3.610218 2.753721 3.643227 18 C 2.536359 6.247265 9.937056 4.327637 5.674421 19 C 6.522554 2.337692 2.341945 4.861527 4.316158 20 C 7.364248 4.107702 2.351698 4.143024 4.602761 21 C 5.811137 3.371226 5.781118 4.225925 1.342587 22 C 1.716544 5.995245 10.118200 5.053699 5.815424 23 C 7.468886 3.589611 1.338842 4.991854 4.858377 24 C 3.982970 7.626125 11.091683 5.127031 6.670564 25 C 7.006181 4.984588 6.182024 4.081627 2.085743 26 C 4.703887 8.717988 12.396459 6.498140 7.815815 27 C 4.970798 8.037010 11.017754 4.840151 6.750886 28 C 6.078687 9.990645 13.497244 7.423570 8.854175 29 C 6.288973 9.400535 12.238047 6.019586 7.926906 30 C 6.759036 10.296760 13.425189 7.217803 8.903231 31 C 8.193333 11.694981 14.690523 8.455087 10.162268 32 H 2.792828 2.400578 6.054750 3.302509 4.046591 33 H 3.272730 3.866326 7.412064 2.532300 2.078990 34 H 3.202500 2.278893 6.433493 3.348323 2.061013 35 H 4.394524 4.990926 6.926842 2.494248 5.183398 36 H 4.823690 3.993384 5.444785 3.097662 5.134568 37 H 3.897746 4.704107 7.068894 3.827246 5.915907 38 H 5.159532 4.537542 6.334253 0.973320 2.545759 39 H 6.413491 4.488413 4.495865 2.344383 3.920361 40 H 6.938319 2.580921 2.606896 5.831411 4.982441 41 H 8.317805 5.190555 2.588560 4.773379 5.436459 42 H 5.663618 2.948862 5.835301 4.871981 2.129250 43 H 2.453452 6.800069 11.076522 6.085743 6.612039 44 H 7.964299 5.984437 6.601525 4.685585 3.126338 45 H 4.431238 8.694155 12.634210 6.992501 8.053254 46 H 4.896681 7.408943 10.089018 3.905207 6.074178 47 H 6.782670 10.855003 14.494895 8.465764 9.770579 48 H 7.114450 9.877143 12.357476 6.183165 8.238104 6 7 8 9 10 6 N 0.000000 7 N 5.213023 0.000000 8 N 7.033649 2.254751 0.000000 9 N 7.611937 10.915037 12.999564 0.000000 10 C 3.206878 2.970230 4.412210 10.356032 0.000000 11 C 2.485937 4.469581 5.834612 10.039353 1.555972 12 C 3.570965 2.425988 3.601391 10.420242 1.547642 13 C 4.644541 3.296820 4.152695 11.784451 1.531779 14 C 2.988903 5.398863 6.897971 10.052173 2.545247 15 C 1.294836 4.943180 6.469113 8.866298 2.533184 16 C 5.509674 4.078847 4.236185 12.895687 2.562383 17 C 5.449968 3.631913 4.538963 12.153013 2.550188 18 C 1.380146 6.083400 7.830944 6.863177 4.398810 19 C 6.836025 4.971712 4.698925 14.188376 3.855027 20 C 6.787095 4.600592 4.975260 13.505621 3.841294 21 C 6.083257 2.198705 1.321112 12.468731 3.526666 22 C 2.314811 6.483284 7.928781 7.765422 4.756483 23 C 7.360227 5.165076 5.029898 14.439220 4.321658 24 C 2.458583 6.850407 8.760823 5.388365 5.516178 25 C 6.519626 1.322211 1.355002 12.063574 4.072528 26 C 3.738119 8.050669 9.872845 4.831491 6.807099 27 C 2.836741 6.661387 8.755101 4.834419 5.569652 28 C 4.875242 8.935569 10.846620 3.508631 7.909193 29 C 4.221012 7.702897 9.836892 3.510697 6.868960 30 C 5.067930 8.779907 10.830029 2.596129 7.935763 31 C 6.472271 9.935662 12.011079 1.157693 9.264839 32 H 3.327988 4.937061 5.916050 10.937986 2.141586 33 H 3.008466 2.718533 4.206164 9.440975 2.157511 34 H 3.970263 3.301659 3.915421 11.023416 2.200258 35 H 2.739545 5.327521 7.091277 9.251143 2.806107 36 H 4.027292 5.484960 6.791280 11.008444 2.765079 37 H 3.217710 6.406598 7.851172 10.085499 3.493784 38 H 3.787317 2.055985 4.156653 9.706714 1.936221 39 H 5.211059 3.592987 4.925133 11.439180 2.720076 40 H 7.578508 5.772199 5.175235 15.037595 4.716122 41 H 7.525458 5.219540 5.625371 13.909780 4.717131 42 H 6.380236 3.225978 2.153127 13.024806 3.915780 43 H 3.357113 7.312645 8.653662 7.729457 5.767029 44 H 7.255869 2.101734 2.149595 12.312942 4.911030 45 H 4.091224 8.449822 10.113393 5.636344 7.096441 46 H 2.460371 5.891659 8.049093 5.655992 4.780293 47 H 5.841301 9.895504 11.743935 3.485311 8.892978 48 H 4.856587 7.845492 10.043521 3.488452 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507031 2.880908 3.858387 2.488151 0.000000 16 C 3.170796 3.063851 1.393164 3.861017 4.489589 17 C 3.542054 3.664407 1.395382 3.579563 4.885485 18 C 3.669599 4.402611 5.874946 4.267589 2.215947 19 C 4.442734 4.372972 2.449243 4.874266 5.824132 20 C 4.716665 4.819877 2.436325 4.643603 6.140346 21 C 4.798553 2.529156 3.432009 6.006001 5.385176 22 C 3.914222 4.490112 6.155121 4.777225 2.434981 23 C 5.055256 5.077693 2.789881 5.174564 6.508717 24 C 4.936171 5.543180 7.011896 5.306607 3.583483 25 C 5.598201 3.471859 4.012535 6.514080 6.175617 26 C 6.157452 6.692736 8.310461 6.564319 4.720316 27 C 5.215004 5.784300 7.011197 5.353063 4.121110 28 C 7.350313 7.827060 9.413144 7.635954 5.970094 29 C 6.577819 7.063559 8.284023 6.618865 5.506845 30 C 7.530646 7.988480 9.401570 7.659513 6.298418 31 C 8.914326 9.324804 10.709419 8.971045 7.718791 32 H 1.095429 2.815031 2.635602 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178866 2.634325 34 H 2.720605 1.090055 2.898666 4.204883 3.016947 35 H 2.157481 4.159944 3.523222 1.090374 2.728726 36 H 2.170180 4.240170 2.699061 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442728 2.695301 3.756874 3.746367 39 H 3.722608 3.918791 2.131554 3.558776 4.902928 40 H 5.163319 5.044049 3.425830 5.671133 6.474743 41 H 5.596466 5.740631 3.423493 5.335341 6.995429 42 H 4.941302 2.862469 3.749859 6.234153 5.516848 43 H 4.949646 5.348138 7.151086 5.826768 3.494799 44 H 6.458196 4.454803 4.800428 7.240778 7.035367 45 H 6.334819 6.870466 8.579535 6.860220 4.840756 46 H 4.564565 5.169134 6.155727 4.606677 3.715723 47 H 8.289904 8.739022 10.402949 8.606367 6.867288 48 H 7.048072 7.497418 8.533744 6.958116 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395257 4.195143 6.845470 4.125607 4.815660 22 C 6.639806 7.243176 1.368150 7.994418 8.515093 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743326 1.475005 9.248443 9.114737 25 C 4.528062 4.168431 7.366844 5.127881 4.802066 26 C 9.115714 9.104488 2.508685 10.478133 10.471452 27 C 8.083075 7.509229 2.482378 9.381941 8.883229 28 C 10.309377 10.096724 3.779163 11.663761 11.475755 29 C 9.405344 8.679563 3.761819 10.686181 10.041447 30 C 10.439408 9.907371 4.267072 11.758589 11.281680 31 C 11.792804 11.132545 5.705490 13.096804 12.495912 32 H 2.764083 3.831334 4.316128 3.979549 4.794490 33 H 4.122069 4.472018 3.633000 5.449173 5.724042 34 H 2.942733 4.213633 4.649251 4.232338 5.214213 35 H 4.573044 3.784625 4.058826 5.593239 4.949807 36 H 3.411244 2.946138 5.332220 4.186754 3.798865 37 H 4.591623 4.581280 4.295047 5.548313 5.534788 38 H 3.968099 2.869799 4.905277 5.021221 4.183402 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325602 4.698809 7.067312 3.990326 5.210514 43 H 7.553861 8.277741 2.212282 8.899483 9.537671 44 H 5.402868 4.689226 8.110834 5.874895 5.206804 45 H 9.241438 9.497653 2.735817 10.606283 10.838650 46 H 7.310391 6.540978 2.668081 8.565025 7.904683 47 H 11.247517 11.131487 4.656819 12.610482 12.508959 48 H 9.743478 8.762304 4.632233 10.969232 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816166 0.000000 23 C 4.762105 8.816984 0.000000 24 C 7.901839 2.538137 9.764025 0.000000 25 C 2.088853 7.688338 5.225819 8.135779 0.000000 26 C 8.987673 3.027551 11.067963 1.400711 9.302629 27 C 8.057186 3.765476 9.706734 1.400392 7.941279 28 C 10.057425 4.409037 12.169336 2.421373 10.168839 29 C 9.232952 4.947555 10.940978 2.420740 8.935955 30 C 10.168116 5.206439 12.112120 2.792237 10.002127 31 C 11.427082 6.620809 13.389056 4.230672 11.116499 32 H 4.774400 4.233342 4.826703 5.696608 5.926566 33 H 3.249126 3.803893 6.104296 4.655681 3.886931 34 H 2.645452 4.416693 5.193220 5.935329 4.133626 35 H 6.318066 4.859673 5.718612 4.846718 6.505309 36 H 5.991697 5.799785 4.319037 6.367235 6.458163 37 H 6.878985 4.684605 5.937454 5.333849 7.534815 38 H 3.772113 5.614036 5.071899 5.602340 3.255205 39 H 4.692592 7.214054 3.374032 7.352015 4.258936 40 H 4.573307 8.508897 2.162246 9.975549 5.821584 41 H 5.656086 9.385067 2.140269 9.782909 5.322692 42 H 1.081180 6.835800 4.883553 8.238873 3.149780 43 H 7.533686 1.079755 9.785981 2.942347 8.472286 44 H 3.132769 8.540842 5.760208 8.750985 1.080327 45 H 9.139694 2.733138 11.313745 2.160953 9.677101 46 H 7.408253 4.024968 8.793181 2.145000 7.176479 47 H 10.934931 5.075457 13.165323 3.406411 11.108174 48 H 9.558104 5.889541 11.092596 3.405886 9.034294 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808072 6.145220 8.076330 7.524020 8.389056 33 H 5.762477 4.920389 6.855387 6.162380 7.026950 34 H 6.969730 6.394985 8.198075 7.714300 8.525824 35 H 6.166423 4.641405 7.104268 5.823579 6.957321 36 H 7.644621 6.332851 8.698394 7.566181 8.664116 37 H 6.465095 5.533138 7.557128 6.773198 7.691364 38 H 6.942771 5.234884 7.799470 6.320812 7.528888 39 H 8.742890 6.938964 9.627181 8.017320 9.304929 40 H 11.146988 10.216021 12.381075 11.547088 12.564304 41 H 11.163831 9.421960 12.094909 10.501555 11.793970 42 H 9.254962 8.556918 10.405175 9.788077 10.647072 43 H 2.921798 4.302913 4.252732 5.302083 5.281044 44 H 9.923994 8.412298 10.688797 9.297020 10.401696 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350924 3.339258 0.000000 34 H 9.903351 2.571713 1.783319 0.000000 35 H 8.205788 3.061776 4.243978 4.689972 0.000000 36 H 9.947373 2.508141 4.738791 4.530847 1.778305 37 H 9.003888 2.491091 4.902687 4.834320 1.775048 38 H 8.707036 4.038077 2.552162 3.501181 3.437442 39 H 10.461395 4.281566 4.512044 4.671563 3.441017 40 H 13.929011 4.518518 6.127573 4.698460 6.482437 41 H 12.944395 5.766869 6.579904 6.222665 5.499215 42 H 11.953214 4.682256 3.641795 2.538197 6.704510 43 H 6.623926 5.170864 4.620514 5.178654 5.922195 44 H 11.427132 6.866347 4.775778 5.185238 7.120088 45 H 4.588472 6.831231 5.977729 6.980201 6.623162 46 H 4.604583 5.578325 4.409349 5.890562 3.798592 47 H 2.671783 8.954800 7.755329 9.041926 8.119776 48 H 2.672732 8.058507 6.643870 8.252344 6.052190 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793307 0.000000 39 H 3.060510 4.610965 2.410152 0.000000 40 H 5.014068 6.223903 5.995098 4.955109 0.000000 41 H 4.447167 6.218912 4.745807 2.505543 4.295545 42 H 6.216402 6.996435 4.582061 5.353158 4.200740 43 H 6.845476 5.663105 6.591564 8.268998 9.347207 44 H 7.142474 8.295388 3.773778 4.623087 6.596845 45 H 7.947866 6.665301 7.468891 9.248056 11.187220 46 H 5.510938 4.938998 4.308274 5.914415 9.450789 47 H 9.680893 8.464118 8.836021 10.687837 13.290753 48 H 7.818621 7.195865 6.408955 7.994765 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136550 0.000000 43 H 10.426696 7.484591 0.000000 44 H 5.529346 4.165666 9.327979 0.000000 45 H 11.602002 9.284565 2.275494 10.377775 0.000000 46 H 8.398310 7.975415 4.768193 7.616666 4.293026 47 H 13.148807 11.235976 4.712164 11.638218 2.464151 48 H 10.446150 10.204544 6.321605 9.280058 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2236583406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2457 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1447 407. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000167 -0.000003259 -0.000001876 2 9 -0.000000049 -0.000002362 -0.000001146 3 9 0.000000001 0.000001197 -0.000001105 4 8 0.000000042 0.000001327 0.000000415 5 7 -0.000000275 -0.000001520 0.000002777 6 7 -0.000000012 -0.000000098 -0.000001331 7 7 -0.000000150 0.000000176 0.000003335 8 7 -0.000000009 -0.000001283 0.000003883 9 7 0.000000021 0.000002676 0.000001071 10 6 -0.000000092 -0.000000153 0.000000031 11 6 0.000000044 -0.000000375 -0.000001585 12 6 -0.000000038 -0.000001367 0.000001122 13 6 -0.000000060 0.000000361 -0.000000417 14 6 0.000000235 0.000000987 -0.000002764 15 6 0.000000052 -0.000001002 -0.000001320 16 6 -0.000000045 -0.000000806 -0.000000784 17 6 0.000000211 0.000001834 0.000000038 18 6 -0.000000012 -0.000001263 -0.000001076 19 6 0.000000296 -0.000000601 -0.000000911 20 6 -0.000000064 0.000002165 -0.000000456 21 6 0.000000029 -0.000001787 0.000002944 22 6 -0.000000004 -0.000002548 -0.000000946 23 6 0.000000085 0.000000827 -0.000000716 24 6 -0.000000093 -0.000000185 -0.000000689 25 6 -0.000000898 0.000000677 0.000004445 26 6 0.000000252 -0.000001055 -0.000000434 27 6 -0.000000027 0.000001174 -0.000000091 28 6 0.000000192 -0.000000114 -0.000000426 29 6 0.000000293 0.000001956 0.000000537 30 6 0.000000107 0.000001243 0.000000276 31 6 -0.000000449 0.000001856 0.000001011 32 1 0.000000221 -0.000001291 -0.000002307 33 1 -0.000000112 -0.000001334 0.000001473 34 1 -0.000000009 -0.000002463 0.000000464 35 1 0.000000157 0.000001926 -0.000002307 36 1 0.000000223 0.000001486 -0.000002956 37 1 0.000000244 0.000000652 -0.000003929 38 1 -0.000000145 0.000001558 0.000001492 39 1 0.000000054 0.000002793 0.000000069 40 1 0.000000077 -0.000001564 -0.000001402 41 1 -0.000000001 0.000003328 -0.000000365 42 1 -0.000000121 -0.000003003 0.000002346 43 1 0.000000048 -0.000003561 -0.000001191 44 1 -0.000000232 0.000000969 0.000005188 45 1 0.000000016 -0.000002183 -0.000001059 46 1 -0.000000039 0.000001756 0.000000078 47 1 -0.000000068 -0.000000852 -0.000000297 48 1 -0.000000063 0.000003106 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005188 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000144 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 17 65 DE= 2.18D-11 DEPred=-1.68D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00007 0.00279 0.00415 0.00606 0.00690 Eigenvalues --- 0.00889 0.01020 0.01231 0.01510 0.01512 Eigenvalues --- 0.01720 0.01861 0.01941 0.02096 0.02114 Eigenvalues --- 0.02148 0.02156 0.02186 0.02190 0.02198 Eigenvalues --- 0.02204 0.02212 0.02221 0.02238 0.02264 Eigenvalues --- 0.02274 0.02281 0.02293 0.02372 0.02514 Eigenvalues --- 0.02523 0.02688 0.02838 0.03640 0.04003 Eigenvalues --- 0.04864 0.05063 0.05236 0.05552 0.05647 Eigenvalues --- 0.05743 0.05917 0.06659 0.06798 0.07588 Eigenvalues --- 0.08254 0.08385 0.08677 0.09568 0.12749 Eigenvalues --- 0.14641 0.15069 0.15819 0.15955 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16011 0.16022 Eigenvalues --- 0.16070 0.16091 0.16129 0.16451 0.17369 Eigenvalues --- 0.18027 0.19547 0.21055 0.21998 0.22296 Eigenvalues --- 0.22527 0.22844 0.23535 0.24034 0.24165 Eigenvalues --- 0.24621 0.24773 0.24882 0.25004 0.25205 Eigenvalues --- 0.25307 0.25944 0.26625 0.27122 0.27685 Eigenvalues --- 0.28633 0.29111 0.29439 0.31384 0.31641 Eigenvalues --- 0.32778 0.33616 0.34141 0.34492 0.34521 Eigenvalues --- 0.34576 0.34672 0.34989 0.35186 0.35319 Eigenvalues --- 0.35475 0.35502 0.35535 0.35586 0.35648 Eigenvalues --- 0.35741 0.35943 0.36021 0.36229 0.37425 Eigenvalues --- 0.38434 0.40351 0.41744 0.42592 0.42880 Eigenvalues --- 0.43859 0.44335 0.44870 0.46027 0.46605 Eigenvalues --- 0.46786 0.46836 0.47541 0.47630 0.47764 Eigenvalues --- 0.48506 0.50038 0.50390 0.52597 0.53351 Eigenvalues --- 0.53976 0.55385 0.56534 0.59979 0.62456 Eigenvalues --- 0.63686 0.72263 1.30636 Eigenvalue 1 is 6.82D-05 Eigenvector: D91 D92 D89 D90 D66 1 0.48145 0.47734 0.42297 0.41886 -0.12839 D68 D64 D65 D67 D63 1 -0.11769 -0.11558 -0.10100 -0.09029 -0.08818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.72920365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20109 0.79891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 -0.00000 0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 -0.00000 0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 -0.00000 0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 -0.00000 0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 -0.00000 -0.00000 0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 0.00000 1.92174 A58 2.11117 0.00000 -0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 -0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 -0.00000 0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 -0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 0.00000 -0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A71 2.07810 0.00000 -0.00000 0.00000 -0.00000 2.07810 A72 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 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-0.80423 D7 1.31948 -0.00000 -0.00000 -0.00000 -0.00000 1.31948 D8 3.02900 0.00000 0.00001 -0.00000 0.00000 3.02901 D9 0.01511 -0.00000 -0.00000 0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 0.00000 0.00000 -1.02198 D11 1.05302 0.00000 0.00000 0.00000 0.00000 1.05303 D12 3.12430 -0.00000 0.00000 0.00000 0.00000 3.12430 D13 1.96280 0.00000 0.00001 -0.00000 0.00001 1.96281 D14 -2.24539 0.00000 0.00001 -0.00000 0.00001 -2.24538 D15 -0.17411 0.00000 0.00001 -0.00000 0.00001 -0.17410 D16 -0.02109 0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 0.00000 -0.00000 0.00000 -0.00000 3.12594 D18 -3.01886 -0.00000 -0.00001 0.00000 -0.00000 -3.01886 D19 0.12817 -0.00000 -0.00001 0.00000 -0.00001 0.12817 D20 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 -0.00000 0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01678 -0.00000 -0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 -0.00000 0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 0.00000 0.00000 -0.91055 D31 1.23835 0.00000 0.00000 0.00000 0.00000 1.23835 D32 -2.99445 -0.00000 0.00000 0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 0.00000 0.00000 -2.97652 D34 -0.82762 0.00000 0.00000 0.00000 0.00000 -0.82762 D35 1.22277 -0.00000 -0.00000 0.00000 0.00000 1.22277 D36 1.18330 -0.00000 0.00000 0.00000 0.00000 1.18331 D37 -2.95098 0.00000 0.00000 0.00000 0.00000 -2.95097 D38 -0.90059 -0.00000 0.00000 0.00000 0.00000 -0.90059 D39 1.29235 -0.00000 -0.00000 0.00000 0.00000 1.29235 D40 -0.78821 -0.00000 -0.00000 0.00000 -0.00000 -0.78821 D41 -2.89807 0.00000 -0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 -0.00000 0.00000 -0.00000 -2.94350 D43 1.25913 -0.00000 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0.00000 1.05898 D62 -1.03547 -0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86268 -0.00000 0.00001 0.00000 0.00001 1.86269 D64 -1.27727 -0.00000 0.00001 0.00000 0.00001 -1.27727 D65 -2.26063 -0.00000 0.00001 0.00000 0.00001 -2.26062 D66 0.88261 0.00000 0.00001 0.00000 0.00001 0.88261 D67 -0.17239 -0.00000 0.00001 0.00000 0.00001 -0.17238 D68 2.97084 0.00000 0.00001 0.00000 0.00001 2.97085 D69 0.00869 -0.00000 -0.00000 0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D71 -3.13615 -0.00000 -0.00000 -0.00000 -0.00000 -3.13615 D72 -0.00269 0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D74 0.00632 0.00000 -0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D76 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13206 D77 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 -0.00000 0.00000 -0.00287 D79 0.00309 -0.00000 -0.00000 0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 -0.00000 0.00000 -0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 -0.00000 0.00000 -0.00000 -3.12539 D87 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D89 -2.95279 -0.00000 -0.00004 0.00000 -0.00004 -2.95283 D90 0.18913 -0.00000 -0.00004 0.00000 -0.00004 0.18909 D91 0.19847 -0.00000 -0.00004 0.00000 -0.00004 0.19843 D92 -2.94279 -0.00000 -0.00004 0.00000 -0.00004 -2.94283 D93 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00000 0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.824040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570321 2.611265 2 9 0 -3.549735 -0.898594 1.750519 3 9 0 -6.946889 -0.979028 -1.466024 4 8 0 -0.786288 0.289467 -1.237583 5 7 0 -2.181872 2.002423 0.774024 6 7 0 1.563623 -1.046319 0.241177 7 7 0 -1.975593 2.737064 -0.338069 8 7 0 -3.800770 3.472941 0.762437 9 7 0 8.679452 0.813971 -1.719914 10 6 0 -1.504198 -0.187928 -0.127187 11 6 0 -0.870563 -1.549411 0.280145 12 6 0 -1.370781 0.828619 1.032136 13 6 0 -2.977453 -0.400220 -0.488848 14 6 0 -0.778647 -2.495192 -0.919896 15 6 0 0.492552 -1.364317 0.895612 16 6 0 -3.933674 -0.750482 0.461870 17 6 0 -3.426312 -0.253491 -1.801893 18 6 0 2.660450 -0.940698 1.072211 19 6 0 -5.271358 -0.950443 0.169972 20 6 0 -4.760428 -0.446067 -2.148540 21 6 0 -3.280077 2.444276 1.407468 22 6 0 2.403990 -1.186024 2.393528 23 6 0 -5.659041 -0.791069 -1.151992 24 6 0 3.964011 -0.574785 0.486995 25 6 0 -2.969828 3.607833 -0.299339 26 6 0 5.149475 -0.668244 1.227220 27 6 0 4.019600 -0.123441 -0.837502 28 6 0 6.364281 -0.309991 0.664867 29 6 0 5.230591 0.235755 -1.410050 30 6 0 6.406775 0.144780 -0.658307 31 6 0 7.665768 0.515546 -1.247006 32 1 0 -1.528075 -1.981998 1.042057 33 1 0 -0.323285 1.131704 1.105237 34 1 0 -1.695426 0.405594 1.982860 35 1 0 -0.109860 -2.072052 -1.669957 36 1 0 -1.764810 -2.646822 -1.364754 37 1 0 -0.385500 -3.463423 -0.602762 38 1 0 -1.011314 1.229663 -1.350484 39 1 0 -2.700304 0.009825 -2.562148 40 1 0 -5.980348 -1.217458 0.943303 41 1 0 -5.107054 -0.333137 -3.168513 42 1 0 -3.646980 1.993317 2.319042 43 1 0 3.081728 -1.154249 3.233487 44 1 0 -3.091949 4.364674 -1.060512 45 1 0 5.129101 -1.036112 2.247525 46 1 0 3.099794 -0.057612 -1.406859 47 1 0 7.281027 -0.385261 1.238742 48 1 0 5.272546 0.587553 -2.434779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431587 0.000000 3 F 8.725987 4.679025 0.000000 4 O 4.540709 4.239915 6.293987 0.000000 5 N 4.970711 3.352684 6.050806 2.988048 0.000000 6 N 2.561569 5.333513 8.680316 3.081093 4.858753 7 N 5.886858 4.478631 6.308360 2.866060 1.348703 8 N 7.036968 4.488836 5.889324 4.818888 2.187096 9 N 9.348560 12.826916 15.730920 9.492522 11.207163 10 C 3.803962 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124663 6.347927 2.385806 3.818242 12 C 3.567370 2.871790 6.371920 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828513 14 C 3.955595 4.166433 6.375282 2.802733 5.006690 15 C 1.746355 4.157866 7.814798 2.986797 4.301426 16 C 5.213859 1.352761 3.584477 3.725006 3.277917 17 C 6.213847 3.612619 3.610218 2.753720 3.643230 18 C 2.536359 6.247261 9.937055 4.327639 5.674413 19 C 6.522552 2.337692 2.341945 4.861527 4.316158 20 C 7.364247 4.107702 2.351698 4.143023 4.602764 21 C 5.811139 3.371228 5.781131 4.225929 1.342586 22 C 1.716544 5.995241 10.118198 5.053703 5.815421 23 C 7.468884 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626120 11.091683 5.127031 6.670552 25 C 7.006188 4.984586 6.182028 4.081630 2.085743 26 C 4.703887 8.717978 12.396458 6.498134 7.815785 27 C 4.970799 8.037011 11.017756 4.840157 6.750894 28 C 6.078688 9.990635 13.497242 7.423564 8.854146 29 C 6.288974 9.400535 12.238049 6.019590 7.926910 30 C 6.759037 10.296755 13.425189 7.217801 8.903217 31 C 8.193334 11.694975 14.690523 8.455085 10.162253 32 H 2.792827 2.400581 6.054747 3.302508 4.046592 33 H 3.272738 3.866326 7.412065 2.532300 2.078990 34 H 3.202501 2.278892 6.433494 3.348323 2.061013 35 H 4.394520 4.990932 6.926851 2.494249 5.183399 36 H 4.823688 3.993392 5.444790 3.097655 5.134568 37 H 3.897741 4.704110 7.068894 3.827246 5.915907 38 H 5.159541 4.537541 6.334250 0.973320 2.545760 39 H 6.413492 4.488413 4.495865 2.344383 3.920365 40 H 6.938316 2.580921 2.606896 5.831410 4.982441 41 H 8.317804 5.190555 2.588559 4.773378 5.436463 42 H 5.663617 2.948868 5.835320 4.871985 2.129250 43 H 2.453452 6.800063 11.076519 6.085748 6.612036 44 H 7.964306 5.984434 6.601527 4.685588 3.126338 45 H 4.431238 8.694142 12.634209 6.992493 8.053212 46 H 4.896683 7.408948 10.089021 3.905221 6.074207 47 H 6.782670 10.854991 14.494893 8.465756 9.770540 48 H 7.114452 9.877145 12.357478 6.183172 8.238120 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033643 2.254750 0.000000 9 N 7.611936 10.915025 12.999543 0.000000 10 C 3.206876 2.970229 4.412214 10.356027 0.000000 11 C 2.485937 4.469580 5.834615 10.039352 1.555972 12 C 3.570957 2.425989 3.601392 10.420229 1.547642 13 C 4.644540 3.296818 4.152703 11.784448 1.531779 14 C 2.988905 5.398862 6.897977 10.052175 2.545247 15 C 1.294837 4.943181 6.469112 8.866298 2.533184 16 C 5.509673 4.078843 4.236190 12.895683 2.562384 17 C 5.449969 3.631912 4.538976 12.153012 2.550188 18 C 1.380146 6.083397 7.830934 6.863177 4.398808 19 C 6.836025 4.971708 4.698933 14.188373 3.855027 20 C 6.787096 4.600591 4.975274 13.505621 3.841294 21 C 6.083248 2.198704 1.321112 12.468710 3.526670 22 C 2.314811 6.483286 7.928774 7.765424 4.756483 23 C 7.360227 5.165073 5.029910 14.439219 4.321658 24 C 2.458583 6.850400 8.760809 5.388365 5.516175 25 C 6.519622 1.322211 1.355001 12.063557 4.072531 26 C 3.738122 8.050643 9.872807 4.831490 6.807091 27 C 2.836736 6.661401 8.755110 4.834419 5.569654 28 C 4.875244 8.935543 10.846582 3.508631 7.909185 29 C 4.221008 7.702907 9.836897 3.510697 6.868961 30 C 5.067929 8.779897 10.830011 2.596129 7.935759 31 C 6.472270 9.935651 12.011059 1.157693 9.264834 32 H 3.327988 4.937061 5.916053 10.937986 2.141586 33 H 3.008456 2.718536 4.206162 9.440959 2.157511 34 H 3.970254 3.301659 3.915421 11.023402 2.200258 35 H 2.739545 5.327522 7.091284 9.251142 2.806108 36 H 4.027293 5.484956 6.791286 11.008444 2.765077 37 H 3.217717 6.406598 7.851177 10.085508 3.493784 38 H 3.787317 2.055985 4.156657 9.706710 1.936221 39 H 5.211060 3.592989 4.925146 11.439181 2.720076 40 H 7.578507 5.772194 5.175241 15.037592 4.716122 41 H 7.525460 5.219540 5.625387 13.909782 4.717131 42 H 6.380227 3.225978 2.153127 13.024782 3.915786 43 H 3.357114 7.312649 8.653655 7.729461 5.767029 44 H 7.255865 2.101734 2.149595 12.312927 4.911031 45 H 4.091231 8.449783 10.113339 5.636343 7.096431 46 H 2.460362 5.891696 8.049126 5.655992 4.780302 47 H 5.841305 9.895467 11.743884 3.485311 8.892968 48 H 4.856582 7.845516 10.043541 3.488452 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507031 2.880906 3.858387 2.488151 0.000000 16 C 3.170798 3.063851 1.393164 3.861021 4.489588 17 C 3.542053 3.664408 1.395382 3.579563 4.885485 18 C 3.669599 4.402603 5.874945 4.267591 2.215947 19 C 4.442735 4.372973 2.449243 4.874271 5.824132 20 C 4.716665 4.819879 2.436325 4.643605 6.140346 21 C 4.798556 2.529156 3.432018 6.006007 5.385174 22 C 3.914222 4.490108 6.155120 4.777225 2.434981 23 C 5.055256 5.077694 2.789881 5.174568 6.508717 24 C 4.936171 5.543169 7.011894 5.306610 3.583483 25 C 5.598204 3.471860 4.012538 6.514084 6.175619 26 C 6.157456 6.692712 8.310456 6.564333 4.720319 27 C 5.215000 5.784304 7.011199 5.353052 4.121107 28 C 7.350316 7.827037 9.413139 7.635967 5.970096 29 C 6.577815 7.063559 8.284024 6.618856 5.506843 30 C 7.530646 7.988468 9.401568 7.659515 6.298418 31 C 8.914325 9.324791 10.709416 8.971047 7.718790 32 H 1.095429 2.815032 2.635600 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178863 2.634323 34 H 2.720603 1.090055 2.898666 4.204883 3.016943 35 H 2.157481 4.159943 3.523228 1.090374 2.728724 36 H 2.170180 4.240169 2.699062 1.092432 3.442348 37 H 2.162926 4.697371 4.014276 1.092066 2.724398 38 H 3.225215 2.442730 2.695299 3.756872 3.746370 39 H 3.722606 3.918792 2.131554 3.558773 4.902928 40 H 5.163320 5.044049 3.425831 5.671139 6.474742 41 H 5.596465 5.740633 3.423493 5.335341 6.995430 42 H 4.941306 2.862469 3.749870 6.234161 5.516845 43 H 4.949646 5.348135 7.151085 5.826767 3.494799 44 H 6.458197 4.454804 4.800429 7.240780 7.035368 45 H 6.334827 6.870434 8.579529 6.860244 4.840761 46 H 4.564557 5.169153 6.155734 4.606651 3.715718 47 H 8.289908 8.738992 10.402942 8.606386 6.867291 48 H 7.048065 7.497427 8.533747 6.958098 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625041 6.766195 0.000000 19 C 1.383686 2.788941 7.982964 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395265 4.195155 6.845459 4.125617 4.815673 22 C 6.639803 7.243175 1.368150 7.994415 8.515093 23 C 2.362856 2.386721 8.612978 1.386827 1.385510 24 C 7.899679 7.743327 1.475005 9.248441 9.114738 25 C 4.528063 4.168437 7.366839 5.127882 4.802072 26 C 9.115707 9.104486 2.508685 10.478128 10.471452 27 C 8.083076 7.509232 2.482378 9.381942 8.883232 28 C 10.309370 10.096722 3.779164 11.663756 11.475754 29 C 9.405344 8.679566 3.761819 10.686181 10.041449 30 C 10.439405 9.907371 4.267072 11.758587 11.281681 31 C 11.792800 11.132545 5.705491 13.096801 12.495912 32 H 2.764083 3.831330 4.316128 3.979548 4.794486 33 H 4.122069 4.472018 3.632990 5.449173 5.724043 34 H 2.942733 4.213634 4.649241 4.232338 5.214214 35 H 4.573051 3.784630 4.058826 5.593247 4.949814 36 H 3.411251 2.946135 5.332221 4.186761 3.798864 37 H 4.591626 4.581279 4.295053 5.548315 5.534787 38 H 3.968097 2.869797 4.905279 5.021218 4.183399 39 H 3.353201 1.083702 6.545972 3.872585 2.150121 40 H 2.153769 3.871490 8.646191 1.082592 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325615 4.698823 7.067298 3.990341 5.210532 43 H 7.553857 8.277741 2.212282 8.899478 9.537670 44 H 5.402867 4.689231 8.110831 5.874895 5.206809 45 H 9.241430 9.497651 2.735819 10.606277 10.838650 46 H 7.310396 6.540984 2.668080 8.565030 7.904687 47 H 11.247508 11.131484 4.656820 12.610475 12.508958 48 H 9.743480 8.762308 4.632232 10.969234 10.090138 21 22 23 24 25 21 C 0.000000 22 C 6.816158 0.000000 23 C 4.762117 8.816982 0.000000 24 C 7.901823 2.538138 9.764025 0.000000 25 C 2.088854 7.688337 5.225823 8.135769 0.000000 26 C 8.987636 3.027550 11.067960 1.400711 9.302597 27 C 8.057192 3.765479 9.706736 1.400391 7.941293 28 C 10.057389 4.409037 12.169333 2.421374 10.168807 29 C 9.232953 4.947558 10.940979 2.420740 8.935964 30 C 10.168097 5.206441 12.112120 2.792237 10.002114 31 C 11.427062 6.620811 13.389055 4.230673 11.116484 32 H 4.774404 4.233342 4.826701 5.696609 5.926568 33 H 3.249123 3.803891 6.104296 4.655667 3.886932 34 H 2.645452 4.416685 5.193221 5.935316 4.133626 35 H 6.318072 4.859670 5.718620 4.846718 6.505314 36 H 5.991704 5.799785 4.319041 6.367236 6.458164 37 H 6.878989 4.684607 5.937454 5.333858 7.534818 38 H 3.772117 5.614042 5.071896 5.602340 3.255208 39 H 4.692605 7.214055 3.374032 7.352016 4.258945 40 H 4.573315 8.508893 2.162246 9.975546 5.821583 41 H 5.656100 9.385067 2.140268 9.782911 5.322700 42 H 1.081180 6.835788 4.883571 8.238855 3.149780 43 H 7.533677 1.079755 9.785978 2.942348 8.472285 44 H 3.132770 8.540842 5.760210 8.750977 1.080327 45 H 9.139642 2.733134 11.313742 2.160954 9.677055 46 H 7.408281 4.024972 8.793185 2.145000 7.176517 47 H 10.934882 5.075455 13.165320 3.406412 11.108129 48 H 9.558119 5.889545 11.092598 3.405886 9.034320 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808077 6.145216 8.076333 7.524016 8.389057 33 H 5.762447 4.920394 6.855359 6.162380 7.026935 34 H 6.969705 6.394986 8.198051 7.714298 8.525811 35 H 6.166435 4.641390 7.104278 5.823567 6.957321 36 H 7.644634 6.332838 8.698406 7.566170 8.664116 37 H 6.465122 5.533126 7.557153 6.773190 7.691372 38 H 6.942761 5.234895 7.799459 6.320820 7.528885 39 H 8.742890 6.938968 9.627181 8.017323 9.304929 40 H 11.146982 10.216022 12.381070 11.547088 12.564302 41 H 11.163832 9.421963 12.094910 10.501558 11.793972 42 H 9.254923 8.556920 10.405136 9.788075 10.647051 43 H 2.921794 4.302920 4.252732 5.302090 5.281048 44 H 9.923963 8.412314 10.688765 9.297032 10.401684 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350908 3.339259 0.000000 34 H 9.903337 2.571714 1.783319 0.000000 35 H 8.205787 3.061775 4.243974 4.689971 0.000000 36 H 9.947373 2.508142 4.738788 4.530847 1.778305 37 H 9.003897 2.491089 4.902685 4.834319 1.775048 38 H 8.707032 4.038076 2.552165 3.501182 3.437442 39 H 10.461396 4.281562 4.512045 4.671564 3.441020 40 H 13.929007 4.518518 6.127573 4.698461 6.482445 41 H 12.944397 5.766865 6.579905 6.222666 5.499222 42 H 11.953191 4.682262 3.641792 2.538197 6.704518 43 H 6.623930 5.170863 4.620513 5.178647 5.922192 44 H 11.427118 6.866349 4.775779 5.185238 7.120093 45 H 4.588471 6.831240 5.977689 6.980167 6.623183 46 H 4.604583 5.578317 4.409373 5.890576 3.798561 47 H 2.671783 8.954805 7.755293 9.041895 8.119791 48 H 2.672732 8.058501 6.643880 8.252350 6.052169 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949063 4.793306 0.000000 39 H 3.060502 4.610961 2.410151 0.000000 40 H 5.014077 6.223906 5.995095 4.955109 0.000000 41 H 4.447165 6.218910 4.745805 2.505543 4.295545 42 H 6.216414 6.996441 4.582065 5.353172 4.200755 43 H 6.845475 5.663105 6.591571 8.268999 9.347201 44 H 7.142474 8.295390 3.773780 4.623095 6.596842 45 H 7.947890 6.665343 7.468875 9.248055 11.187213 46 H 5.510912 4.938967 4.308301 5.914421 9.450793 47 H 9.680910 8.464151 8.836005 10.687836 13.290745 48 H 7.818601 7.195845 6.408970 7.994769 11.886848 41 42 43 44 45 41 H 0.000000 42 H 6.136567 0.000000 43 H 10.426695 7.484577 0.000000 44 H 5.529353 4.165667 9.327981 0.000000 45 H 11.602004 9.284511 2.275480 10.377729 0.000000 46 H 8.398314 7.975438 4.768202 7.616708 4.293026 47 H 13.148808 11.235925 4.712161 11.638173 2.464150 48 H 10.446154 10.204555 6.321613 9.280088 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235895466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000002977 -0.000001680 2 9 0.000000054 -0.000002364 -0.000000959 3 9 0.000000087 0.000001190 -0.000001065 4 8 -0.000000014 0.000001384 0.000000459 5 7 -0.000000112 -0.000001094 0.000002356 6 7 0.000000123 -0.000000156 -0.000001107 7 7 -0.000000228 0.000000313 0.000003440 8 7 -0.000000306 -0.000001074 0.000004236 9 7 -0.000000028 0.000002632 0.000001104 10 6 0.000000018 0.000000097 -0.000000121 11 6 0.000000114 -0.000000426 -0.000001693 12 6 -0.000000038 -0.000001325 0.000001100 13 6 0.000000039 0.000000324 -0.000000324 14 6 0.000000184 0.000000996 -0.000002800 15 6 0.000000017 -0.000001075 -0.000001475 16 6 0.000000043 -0.000000819 -0.000000786 17 6 -0.000000002 0.000001833 -0.000000228 18 6 0.000000120 -0.000001070 -0.000000905 19 6 0.000000048 -0.000000621 -0.000001045 20 6 0.000000050 0.000002146 -0.000000423 21 6 -0.000000267 -0.000001974 0.000002908 22 6 0.000000055 -0.000002653 -0.000001327 23 6 0.000000046 0.000000883 -0.000000821 24 6 -0.000000001 -0.000000294 -0.000000529 25 6 -0.000000209 -0.000000053 0.000004240 26 6 -0.000000009 -0.000001089 -0.000000647 27 6 0.000000032 0.000001264 0.000000045 28 6 0.000000044 -0.000000315 -0.000000240 29 6 -0.000000019 0.000002019 0.000000440 30 6 0.000000019 0.000001225 0.000000317 31 6 -0.000000130 0.000001995 0.000000841 32 1 0.000000122 -0.000001358 -0.000002189 33 1 -0.000000085 -0.000001373 0.000001459 34 1 -0.000000053 -0.000002464 0.000000571 35 1 0.000000160 0.000001928 -0.000002313 36 1 0.000000194 0.000001444 -0.000002992 37 1 0.000000253 0.000000648 -0.000003932 38 1 -0.000000107 0.000001460 0.000001562 39 1 0.000000013 0.000002802 0.000000123 40 1 0.000000082 -0.000001572 -0.000001343 41 1 0.000000037 0.000003318 -0.000000299 42 1 -0.000000186 -0.000003028 0.000002438 43 1 0.000000044 -0.000003590 -0.000001222 44 1 -0.000000331 0.000001006 0.000005237 45 1 0.000000060 -0.000002288 -0.000001058 46 1 0.000000007 0.000001869 0.000000075 47 1 0.000000003 -0.000000949 -0.000000290 48 1 -0.000000039 0.000003227 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005237 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 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 66 DE= 1.36D-11 DEPred=-2.82D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00019 0.00293 0.00300 0.00413 0.00609 Eigenvalues --- 0.00840 0.00985 0.01189 0.01502 0.01508 Eigenvalues --- 0.01700 0.01857 0.01930 0.02096 0.02098 Eigenvalues --- 0.02147 0.02155 0.02183 0.02185 0.02194 Eigenvalues --- 0.02201 0.02210 0.02215 0.02238 0.02263 Eigenvalues --- 0.02273 0.02281 0.02283 0.02362 0.02506 Eigenvalues --- 0.02520 0.02660 0.02843 0.03601 0.04005 Eigenvalues --- 0.04255 0.04873 0.05140 0.05388 0.05571 Eigenvalues --- 0.05644 0.05750 0.05925 0.06596 0.06959 Eigenvalues --- 0.07725 0.08309 0.08362 0.09283 0.12624 Eigenvalues --- 0.13127 0.14667 0.15691 0.15949 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16023 0.16077 0.16123 0.16213 0.17224 Eigenvalues --- 0.17869 0.19415 0.21035 0.21832 0.22253 Eigenvalues --- 0.22437 0.22695 0.23496 0.23981 0.24116 Eigenvalues --- 0.24366 0.24613 0.24816 0.24913 0.25008 Eigenvalues --- 0.25200 0.25821 0.26298 0.26755 0.27620 Eigenvalues --- 0.28560 0.28851 0.29429 0.30884 0.31628 Eigenvalues --- 0.32188 0.32773 0.34004 0.34135 0.34493 Eigenvalues --- 0.34554 0.34576 0.34806 0.34910 0.35241 Eigenvalues --- 0.35404 0.35478 0.35492 0.35530 0.35623 Eigenvalues --- 0.35677 0.35784 0.35949 0.36194 0.36274 Eigenvalues --- 0.37170 0.40137 0.40529 0.42228 0.42561 Eigenvalues --- 0.43178 0.43456 0.44619 0.45907 0.46260 Eigenvalues --- 0.46626 0.46804 0.47336 0.47522 0.47604 Eigenvalues --- 0.47893 0.48825 0.50052 0.51400 0.52138 Eigenvalues --- 0.52973 0.53645 0.54439 0.56731 0.61287 Eigenvalues --- 0.63446 0.65282 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.85010061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91769 0.08231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 -0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 -0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 -0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 -0.00000 0.00000 0.00000 1.93892 A16 1.94742 0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 0.00000 0.00000 2.11540 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.874197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570308 2.611271 2 9 0 -3.549737 -0.898605 1.750516 3 9 0 -6.946883 -0.979031 -1.466035 4 8 0 -0.786285 0.289473 -1.237574 5 7 0 -2.181879 2.002425 0.774027 6 7 0 1.563624 -1.046314 0.241180 7 7 0 -1.975591 2.737070 -0.338061 8 7 0 -3.800787 3.472932 0.762424 9 7 0 8.679453 0.813956 -1.719927 10 6 0 -1.504197 -0.187924 -0.127181 11 6 0 -0.870562 -1.549407 0.280153 12 6 0 -1.370787 0.828622 1.032143 13 6 0 -2.977451 -0.400218 -0.488846 14 6 0 -0.778646 -2.495190 -0.919886 15 6 0 0.492554 -1.364311 0.895618 16 6 0 -3.933673 -0.750488 0.461868 17 6 0 -3.426307 -0.253484 -1.801892 18 6 0 2.660453 -0.940693 1.072213 19 6 0 -5.271357 -0.950450 0.169966 20 6 0 -4.760422 -0.446062 -2.148542 21 6 0 -3.280096 2.444267 1.407457 22 6 0 2.403994 -1.186017 2.393531 23 6 0 -5.659036 -0.791071 -1.151999 24 6 0 3.964013 -0.574785 0.486995 25 6 0 -2.969832 3.607832 -0.299342 26 6 0 5.149480 -0.668254 1.227214 27 6 0 4.019599 -0.123433 -0.837501 28 6 0 6.364285 -0.310004 0.664858 29 6 0 5.230590 0.235759 -1.410052 30 6 0 6.406777 0.144774 -0.658314 31 6 0 7.665769 0.515536 -1.247016 32 1 0 -1.528073 -1.981993 1.042067 33 1 0 -0.323292 1.131709 1.105250 34 1 0 -1.695437 0.405596 1.982865 35 1 0 -0.109860 -2.072051 -1.669950 36 1 0 -1.764809 -2.646822 -1.364743 37 1 0 -0.385497 -3.463419 -0.602750 38 1 0 -1.011311 1.229668 -1.350475 39 1 0 -2.700298 0.009837 -2.562144 40 1 0 -5.980348 -1.217471 0.943293 41 1 0 -5.107045 -0.333127 -3.168517 42 1 0 -3.647008 1.993302 2.319025 43 1 0 3.081734 -1.154241 3.233488 44 1 0 -3.091948 4.364674 -1.060514 45 1 0 5.129108 -1.036128 2.247517 46 1 0 3.099791 -0.057596 -1.406854 47 1 0 7.281034 -0.385282 1.238729 48 1 0 5.272544 0.587563 -2.434779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540704 4.239915 6.293987 0.000000 5 N 4.970711 3.352692 6.050804 2.988047 0.000000 6 N 2.561569 5.333515 8.680314 3.081090 4.858758 7 N 5.886854 4.478641 6.308366 2.866061 1.348703 8 N 7.036971 4.488840 5.889306 4.818882 2.187096 9 N 9.348560 12.826922 15.730914 9.492520 11.207176 10 C 3.803961 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347927 2.385807 3.818242 12 C 3.567370 2.871793 6.371919 2.404983 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828512 14 C 3.955596 4.166423 6.375278 2.802736 5.006690 15 C 1.746355 4.157866 7.814799 2.986794 4.301428 16 C 5.213863 1.352761 3.584477 3.725007 3.277920 17 C 6.213849 3.612619 3.610218 2.753720 3.643225 18 C 2.536359 6.247265 9.937056 4.327635 5.674419 19 C 6.522557 2.337692 2.341945 4.861527 4.316160 20 C 7.364251 4.107702 2.351698 4.143024 4.602759 21 C 5.811144 3.371230 5.781112 4.225923 1.342587 22 C 1.716544 5.995247 10.118202 5.053698 5.815426 23 C 7.468889 3.589611 1.338842 4.991854 4.858376 24 C 3.982971 7.626125 11.091682 5.127027 6.670561 25 C 7.006186 4.984594 6.182024 4.081625 2.085743 26 C 4.703887 8.717986 12.396458 6.498132 7.815799 27 C 4.970799 8.037013 11.017752 4.840152 6.750898 28 C 6.078688 9.990643 13.497241 7.423562 8.854161 29 C 6.288974 9.400538 12.238043 6.019586 7.926916 30 C 6.759037 10.296760 13.425185 7.217798 8.903228 31 C 8.193333 11.694981 14.690518 8.455082 10.162265 32 H 2.792828 2.400574 6.054751 3.302509 4.046590 33 H 3.272733 3.866328 7.412064 2.532301 2.078990 34 H 3.202506 2.278894 6.433490 3.348323 2.061013 35 H 4.394521 4.990923 6.926843 2.494252 5.183400 36 H 4.823688 3.993378 5.444785 3.097662 5.134567 37 H 3.897742 4.704099 7.068892 3.827248 5.915907 38 H 5.159536 4.537543 6.334251 0.973320 2.545759 39 H 6.413493 4.488413 4.495865 2.344383 3.920358 40 H 6.938323 2.580921 2.606896 5.831411 4.982444 41 H 8.317808 5.190555 2.588560 4.773378 5.436456 42 H 5.663626 2.948863 5.835291 4.871978 2.129250 43 H 2.453451 6.800071 11.076524 6.085744 6.612043 44 H 7.964302 5.984444 6.601527 4.685584 3.126338 45 H 4.431238 8.694151 12.634211 6.992491 8.053229 46 H 4.896681 7.408948 10.089015 3.905215 6.074205 47 H 6.782671 10.855000 14.494892 8.465754 9.770558 48 H 7.114451 9.877147 12.357471 6.183167 8.238124 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033647 2.254750 0.000000 9 N 7.611936 10.915030 12.999561 0.000000 10 C 3.206876 2.970231 4.412208 10.356029 0.000000 11 C 2.485937 4.469581 5.834611 10.039352 1.555972 12 C 3.570964 2.425989 3.601391 10.420242 1.547642 13 C 4.644539 3.296823 4.152692 11.784447 1.531779 14 C 2.988904 5.398865 6.897969 10.052171 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533184 16 C 5.509673 4.078852 4.236185 12.895684 2.562384 17 C 5.449967 3.631913 4.538956 12.153007 2.550188 18 C 1.380146 6.083397 7.830943 6.863177 4.398809 19 C 6.836024 4.971717 4.698925 14.188372 3.855027 20 C 6.787094 4.600593 4.975252 13.505614 3.841294 21 C 6.083255 2.198704 1.321112 12.468731 3.526664 22 C 2.314811 6.483284 7.928784 7.765424 4.756484 23 C 7.360226 5.165079 5.029893 14.439215 4.321658 24 C 2.458583 6.850401 8.760821 5.388365 5.516176 25 C 6.519622 1.322211 1.355002 12.063567 4.072528 26 C 3.738121 8.050649 9.872827 4.831490 6.807094 27 C 2.836737 6.661398 8.755115 4.834419 5.569654 28 C 4.875244 8.935549 10.846603 3.508630 7.909188 29 C 4.221009 7.702906 9.836905 3.510697 6.868961 30 C 5.067929 8.779900 10.830027 2.596129 7.935761 31 C 6.472270 9.935655 12.011076 1.157693 9.264836 32 H 3.327988 4.937062 5.916048 10.937985 2.141586 33 H 3.008464 2.718533 4.206165 9.440975 2.157511 34 H 3.970263 3.301659 3.915421 11.023419 2.200257 35 H 2.739545 5.327525 7.091277 9.251139 2.806109 36 H 4.027293 5.484961 6.791276 11.008440 2.765078 37 H 3.217715 6.406600 7.851170 10.085502 3.493784 38 H 3.787315 2.055986 4.156651 9.706710 1.936221 39 H 5.211058 3.592986 4.925124 11.439173 2.720076 40 H 7.578508 5.772205 5.175237 15.037593 4.716122 41 H 7.525457 5.219540 5.625361 13.909772 4.717130 42 H 6.380235 3.225978 2.153128 13.024808 3.915777 43 H 3.357114 7.312647 8.653669 7.729461 5.767030 44 H 7.255863 2.101734 2.149595 12.312932 4.911029 45 H 4.091230 8.449791 10.113364 5.636343 7.096434 46 H 2.460363 5.891688 8.049122 5.655992 4.780299 47 H 5.841304 9.895476 11.743910 3.485311 8.892972 48 H 4.856582 7.845512 10.043544 3.488452 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507031 2.880908 3.858387 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861014 4.489589 17 C 3.542056 3.664406 1.395382 3.579566 4.885485 18 C 3.669599 4.402611 5.874945 4.267589 2.215947 19 C 4.442734 4.372973 2.449243 4.874264 5.824132 20 C 4.716667 4.819876 2.436325 4.643605 6.140347 21 C 4.798552 2.529156 3.432005 6.005999 5.385177 22 C 3.914222 4.490114 6.155122 4.777223 2.434981 23 C 5.055257 5.077693 2.789881 5.174564 6.508718 24 C 4.936171 5.543179 7.011894 5.306608 3.583483 25 C 5.598201 3.471859 4.012535 6.514081 6.175617 26 C 6.157455 6.692725 8.310458 6.564328 4.720318 27 C 5.215000 5.784311 7.011197 5.353053 4.121107 28 C 7.350315 7.827050 9.413140 7.635962 5.970095 29 C 6.577816 7.063567 8.284022 6.618856 5.506843 30 C 7.530646 7.988479 9.401567 7.659512 6.298418 31 C 8.914325 9.324803 10.709415 8.971044 7.718790 32 H 1.095429 2.815030 2.635602 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178866 2.634324 34 H 2.720604 1.090055 2.898664 4.204882 3.016949 35 H 2.157481 4.159946 3.523224 1.090374 2.728725 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724397 38 H 3.225215 2.442730 2.695300 3.756875 3.746367 39 H 3.722611 3.918789 2.131554 3.558781 4.902929 40 H 5.163318 5.044050 3.425831 5.671130 6.474743 41 H 5.596467 5.740630 3.423493 5.335344 6.995430 42 H 4.941299 2.862468 3.749852 6.234149 5.516849 43 H 4.949646 5.348141 7.151087 5.826766 3.494799 44 H 6.458196 4.454803 4.800429 7.240779 7.035366 45 H 6.334825 6.870448 8.579531 6.860237 4.840760 46 H 4.564558 5.169155 6.155729 4.606656 3.715719 47 H 8.289907 8.739007 10.402944 8.606379 6.867290 48 H 7.048066 7.497433 8.533743 6.958100 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766194 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395256 4.195135 6.845471 4.125604 4.815652 22 C 6.639807 7.243176 1.368150 7.994420 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743324 1.475005 9.248442 9.114735 25 C 4.528066 4.168427 7.366842 5.127884 4.802063 26 C 9.115711 9.104484 2.508685 10.478131 10.471450 27 C 8.083075 7.509227 2.482378 9.381941 8.883226 28 C 10.309374 10.096720 3.779164 11.663758 11.475751 29 C 9.405343 8.679560 3.761819 10.686179 10.041443 30 C 10.439406 9.907367 4.267072 11.758586 11.281675 31 C 11.792802 11.132540 5.705490 13.096800 12.495906 32 H 2.764082 3.831336 4.316128 3.979549 4.794492 33 H 4.122070 4.472017 3.632998 5.449173 5.724042 34 H 2.942731 4.213631 4.649253 4.232336 5.214210 35 H 4.573043 3.784629 4.058825 5.593239 4.949810 36 H 3.411240 2.946140 5.332221 4.186751 3.798866 37 H 4.591619 4.581282 4.295051 5.548308 5.534789 38 H 3.968099 2.869795 4.905276 5.021220 4.183398 39 H 3.353201 1.083702 6.545969 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082591 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325597 4.698799 7.067314 3.990319 5.210504 43 H 7.553863 8.277742 2.212282 8.899485 9.537672 44 H 5.402872 4.689224 8.110830 5.874900 5.206802 45 H 9.241436 9.497650 2.735818 10.606282 10.838649 46 H 7.310393 6.540978 2.668080 8.565026 7.904680 47 H 11.247513 11.131482 4.656820 12.610478 12.508955 48 H 9.743479 8.762301 4.632232 10.969230 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762099 8.816985 0.000000 24 C 7.901838 2.538138 9.764024 0.000000 25 C 2.088854 7.688339 5.225819 8.135774 0.000000 26 C 8.987659 3.027550 11.067961 1.400711 9.302608 27 C 8.057200 3.765479 9.706732 1.400391 7.941292 28 C 10.057413 4.409037 12.169333 2.421374 10.168819 29 C 9.232965 4.947558 10.940975 2.420740 8.935965 30 C 10.168116 5.206441 12.112117 2.792237 10.002121 31 C 11.427082 6.620811 13.389051 4.230672 11.116493 32 H 4.774397 4.233342 4.826705 5.696609 5.926566 33 H 3.249127 3.803894 6.104296 4.655679 3.886932 34 H 2.645452 4.416697 5.193218 5.935330 4.133626 35 H 6.318066 4.859670 5.718613 4.846717 6.505311 36 H 5.991692 5.799784 4.319037 6.367235 6.458162 37 H 6.878982 4.684605 5.937452 5.333854 7.534815 38 H 3.772111 5.614038 5.071896 5.602338 3.255203 39 H 4.692585 7.214055 3.374032 7.352012 4.258930 40 H 4.573307 8.508900 2.162246 9.975549 5.821588 41 H 5.656076 9.385068 2.140268 9.782907 5.322687 42 H 1.081180 6.835806 4.883544 8.238874 3.149781 43 H 7.533693 1.079755 9.785983 2.942348 8.472289 44 H 3.132769 8.540842 5.760210 8.750978 1.080327 45 H 9.139669 2.733135 11.313744 2.160954 9.677070 46 H 7.408281 4.024970 8.793179 2.145000 7.176509 47 H 10.934911 5.075456 13.165320 3.406412 11.108144 48 H 9.558126 5.889544 11.092592 3.405886 9.034317 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456615 1.438436 32 H 6.808076 6.145216 8.076333 7.524017 8.389056 33 H 5.762462 4.920403 6.855375 6.162392 7.026950 34 H 6.969723 6.394996 8.198069 7.714310 8.525826 35 H 6.166430 4.641392 7.104274 5.823568 6.957318 36 H 7.644630 6.332840 8.698401 7.566170 8.664114 37 H 6.465113 5.533127 7.557144 6.773189 7.691367 38 H 6.942761 5.234891 7.799460 6.320817 7.528884 39 H 8.742886 6.938961 9.627176 8.017315 9.304923 40 H 11.146987 10.216022 12.381074 11.547088 12.564303 41 H 11.163828 9.421956 12.094905 10.501549 11.793964 42 H 9.254951 8.556932 10.405166 9.788090 10.647074 43 H 2.921795 4.302919 4.252733 5.302089 5.281048 44 H 9.923970 8.412309 10.688773 9.297029 10.401687 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875080 1.084168 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350924 3.339255 0.000000 34 H 9.903353 2.571710 1.783319 0.000000 35 H 8.205784 3.061775 4.243980 4.689973 0.000000 36 H 9.947371 2.508141 4.738790 4.530844 1.778305 37 H 9.003891 2.491089 4.902687 4.834318 1.775048 38 H 8.707032 4.038077 2.552166 3.501182 3.437445 39 H 10.461389 4.281569 4.512044 4.671561 3.441023 40 H 13.929009 4.518518 6.127574 4.698460 6.482435 41 H 12.944388 5.766872 6.579903 6.222662 5.499219 42 H 11.953216 4.682251 3.641796 2.538197 6.704508 43 H 6.623930 5.170863 4.620516 5.178660 5.922192 44 H 11.427122 6.866347 4.775778 5.185238 7.120091 45 H 4.588471 6.831239 5.977704 6.980187 6.623176 46 H 4.604583 5.578319 4.409378 5.890582 3.798567 47 H 2.671782 8.954804 7.755311 9.041916 8.119785 48 H 2.672732 8.058502 6.643890 8.252360 6.052172 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793308 0.000000 39 H 3.060515 4.610970 2.410147 0.000000 40 H 5.014064 6.223897 5.995097 4.955109 0.000000 41 H 4.447170 6.218915 4.745803 2.505542 4.295544 42 H 6.216395 6.996430 4.582059 5.353149 4.200736 43 H 6.845474 5.663102 6.591567 8.268999 9.347210 44 H 7.142474 8.295388 3.773776 4.623082 6.596851 45 H 7.947883 6.665331 7.468876 9.248053 11.187220 46 H 5.510917 4.938972 4.308293 5.914413 9.450790 47 H 9.680904 8.464140 8.836007 10.687831 13.290751 48 H 7.818604 7.195847 6.408966 7.994761 11.886845 41 42 43 44 45 41 H 0.000000 42 H 6.136538 0.000000 43 H 10.426697 7.484600 0.000000 44 H 5.529343 4.165667 9.327981 0.000000 45 H 11.602002 9.284544 2.275484 10.377739 0.000000 46 H 8.398306 7.975441 4.768200 7.616696 4.293026 47 H 13.148803 11.235960 4.712163 11.638184 2.464151 48 H 10.446143 10.204565 6.321612 9.280080 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2237040863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2451 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000003244 -0.000001771 2 9 0.000000007 -0.000002298 -0.000000906 3 9 0.000000015 0.000001160 -0.000001095 4 8 -0.000000062 0.000001308 0.000000404 5 7 -0.000000307 -0.000001255 0.000002508 6 7 0.000000035 -0.000000270 -0.000000991 7 7 -0.000000269 0.000000028 0.000003161 8 7 -0.000000238 -0.000001377 0.000003923 9 7 -0.000000140 0.000002663 0.000001197 10 6 0.000000059 -0.000000157 0.000000044 11 6 0.000000037 -0.000000319 -0.000001688 12 6 -0.000000076 -0.000001355 0.000001095 13 6 -0.000000099 0.000000307 -0.000000569 14 6 0.000000157 0.000000964 -0.000002822 15 6 0.000000277 -0.000000853 -0.000001473 16 6 0.000000107 -0.000000865 -0.000000743 17 6 0.000000060 0.000001847 -0.000000187 18 6 -0.000000060 -0.000001217 -0.000001087 19 6 -0.000000031 -0.000000607 -0.000001104 20 6 0.000000011 0.000002142 -0.000000454 21 6 0.000000160 -0.000001741 0.000003071 22 6 0.000000105 -0.000002508 -0.000001142 23 6 0.000000171 0.000000948 -0.000000721 24 6 0.000000021 -0.000000290 -0.000000543 25 6 -0.000000380 0.000000479 0.000004594 26 6 0.000000126 -0.000001024 -0.000000631 27 6 -0.000000054 0.000001250 -0.000000122 28 6 -0.000000135 -0.000000393 -0.000000031 29 6 -0.000000101 0.000001973 0.000000479 30 6 -0.000000002 0.000001259 0.000000321 31 6 0.000000178 0.000002012 0.000000613 32 1 0.000000177 -0.000001336 -0.000002238 33 1 -0.000000112 -0.000001274 0.000001453 34 1 -0.000000054 -0.000002479 0.000000583 35 1 0.000000186 0.000001949 -0.000002314 36 1 0.000000212 0.000001462 -0.000002963 37 1 0.000000260 0.000000671 -0.000003962 38 1 -0.000000064 0.000001546 0.000001573 39 1 0.000000033 0.000002753 0.000000131 40 1 0.000000102 -0.000001570 -0.000001305 41 1 0.000000036 0.000003309 -0.000000321 42 1 -0.000000193 -0.000002936 0.000002428 43 1 0.000000072 -0.000003533 -0.000001198 44 1 -0.000000352 0.000000980 0.000005212 45 1 0.000000066 -0.000002255 -0.000001029 46 1 0.000000042 0.000001832 0.000000076 47 1 0.000000059 -0.000000915 -0.000000235 48 1 -0.000000047 0.000003227 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005212 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 0.000000424 RMS 0.000000079 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 17 67 DE= -1.05D-11 DEPred=-5.87D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00032 0.00239 0.00375 0.00554 0.00655 Eigenvalues --- 0.00888 0.01122 0.01196 0.01503 0.01532 Eigenvalues --- 0.01588 0.01813 0.01948 0.02065 0.02099 Eigenvalues --- 0.02118 0.02150 0.02159 0.02188 0.02195 Eigenvalues --- 0.02201 0.02208 0.02219 0.02238 0.02253 Eigenvalues --- 0.02273 0.02281 0.02292 0.02329 0.02486 Eigenvalues --- 0.02513 0.02602 0.02820 0.03571 0.03979 Eigenvalues --- 0.04753 0.05045 0.05270 0.05517 0.05569 Eigenvalues --- 0.05655 0.05763 0.05951 0.06098 0.06806 Eigenvalues --- 0.07851 0.07933 0.08374 0.09351 0.12379 Eigenvalues --- 0.13405 0.14714 0.15815 0.15931 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16052 0.16069 0.16092 0.16261 0.17143 Eigenvalues --- 0.17923 0.19386 0.20662 0.21069 0.21983 Eigenvalues --- 0.22401 0.22783 0.23535 0.23585 0.24056 Eigenvalues --- 0.24180 0.24607 0.24691 0.24941 0.25020 Eigenvalues --- 0.25214 0.25346 0.25900 0.26796 0.27639 Eigenvalues --- 0.27757 0.28691 0.29274 0.29730 0.31632 Eigenvalues --- 0.32840 0.33520 0.34063 0.34278 0.34457 Eigenvalues --- 0.34495 0.34572 0.34589 0.34952 0.35224 Eigenvalues --- 0.35355 0.35476 0.35511 0.35559 0.35602 Eigenvalues --- 0.35637 0.35735 0.35882 0.36106 0.36252 Eigenvalues --- 0.37348 0.39719 0.41293 0.42011 0.42383 Eigenvalues --- 0.42848 0.43319 0.44573 0.45706 0.46585 Eigenvalues --- 0.46654 0.46833 0.47212 0.47569 0.47627 Eigenvalues --- 0.48188 0.48703 0.49694 0.50378 0.52625 Eigenvalues --- 0.53158 0.53509 0.54489 0.56863 0.60294 Eigenvalues --- 0.63538 0.66184 1.29600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.08924246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30916 0.69084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 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0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.328583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745247 -1.570313 2.611267 2 9 0 -3.549736 -0.898602 1.750517 3 9 0 -6.946886 -0.979032 -1.466030 4 8 0 -0.786288 0.289470 -1.237579 5 7 0 -2.181876 2.002423 0.774025 6 7 0 1.563624 -1.046317 0.241178 7 7 0 -1.975595 2.737066 -0.338066 8 7 0 -3.800775 3.472941 0.762436 9 7 0 8.679453 0.813961 -1.719921 10 6 0 -1.504198 -0.187926 -0.127184 11 6 0 -0.870562 -1.549409 0.280148 12 6 0 -1.370785 0.828620 1.032139 13 6 0 -2.977453 -0.400220 -0.488847 14 6 0 -0.778645 -2.495190 -0.919893 15 6 0 0.492553 -1.364314 0.895614 16 6 0 -3.933674 -0.750486 0.461869 17 6 0 -3.426310 -0.253488 -1.801893 18 6 0 2.660451 -0.940695 1.072212 19 6 0 -5.271358 -0.950449 0.169969 20 6 0 -4.760426 -0.446065 -2.148541 21 6 0 -3.280083 2.444275 1.407466 22 6 0 2.403991 -1.186018 2.393529 23 6 0 -5.659039 -0.791072 -1.151996 24 6 0 3.964012 -0.574785 0.486995 25 6 0 -2.969831 3.607834 -0.299338 26 6 0 5.149477 -0.668247 1.227218 27 6 0 4.019600 -0.123440 -0.837502 28 6 0 6.364283 -0.309996 0.664864 29 6 0 5.230591 0.235753 -1.410052 30 6 0 6.406776 0.144776 -0.658310 31 6 0 7.665769 0.515539 -1.247011 32 1 0 -1.528073 -1.981996 1.042060 33 1 0 -0.323289 1.131706 1.105244 34 1 0 -1.695432 0.405595 1.982862 35 1 0 -0.109859 -2.072049 -1.669955 36 1 0 -1.764808 -2.646821 -1.364751 37 1 0 -0.385496 -3.463420 -0.602759 38 1 0 -1.011315 1.229666 -1.350479 39 1 0 -2.700302 0.009831 -2.562146 40 1 0 -5.980348 -1.217468 0.943298 41 1 0 -5.107050 -0.333133 -3.168515 42 1 0 -3.646989 1.993314 2.319039 43 1 0 3.081729 -1.154240 3.233488 44 1 0 -3.091949 4.364676 -1.060510 45 1 0 5.129103 -1.036115 2.247523 46 1 0 3.099794 -0.057608 -1.406858 47 1 0 7.281030 -0.385269 1.238738 48 1 0 5.272546 0.587553 -2.434780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431587 0.000000 3 F 8.725989 4.679025 0.000000 4 O 4.540706 4.239915 6.293986 0.000000 5 N 4.970710 3.352689 6.050805 2.988047 0.000000 6 N 2.561569 5.333515 8.680315 3.081093 4.858757 7 N 5.886855 4.478636 6.308362 2.866060 1.348703 8 N 7.036967 4.488843 5.889325 4.818887 2.187096 9 N 9.348560 12.826920 15.730917 9.492523 11.207171 10 C 3.803961 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124661 6.347927 2.385807 3.818242 12 C 3.567368 2.871792 6.371920 2.404982 1.449933 13 C 4.983806 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166429 6.375280 2.802734 5.006690 15 C 1.746355 4.157866 7.814798 2.986796 4.301427 16 C 5.213860 1.352761 3.584477 3.725006 3.277918 17 C 6.213847 3.612619 3.610218 2.753719 3.643227 18 C 2.536359 6.247263 9.937056 4.327638 5.674416 19 C 6.522553 2.337692 2.341945 4.861527 4.316160 20 C 7.364248 4.107702 2.351698 4.143023 4.602761 21 C 5.811139 3.371234 5.781130 4.225927 1.342586 22 C 1.716544 5.995243 10.118199 5.053701 5.815422 23 C 7.468885 3.589610 1.338842 4.991853 4.858377 24 C 3.982971 7.626123 11.091682 5.127030 6.670557 25 C 7.006186 4.984593 6.182029 4.081629 2.085743 26 C 4.703887 8.717982 12.396458 6.498134 7.815792 27 C 4.970799 8.037012 11.017754 4.840157 6.750898 28 C 6.078688 9.990639 13.497242 7.423565 8.854153 29 C 6.288974 9.400537 12.238047 6.019590 7.926915 30 C 6.759037 10.296758 13.425187 7.217802 8.903224 31 C 8.193334 11.694979 14.690521 8.455085 10.162260 32 H 2.792827 2.400578 6.054749 3.302508 4.046591 33 H 3.272734 3.866327 7.412065 2.532301 2.078990 34 H 3.202502 2.278894 6.433492 3.348323 2.061013 35 H 4.394521 4.990928 6.926847 2.494249 5.183399 36 H 4.823688 3.993386 5.444787 3.097658 5.134568 37 H 3.897743 4.704106 7.068894 3.827246 5.915907 38 H 5.159538 4.537542 6.334249 0.973320 2.545759 39 H 6.413491 4.488413 4.495865 2.344382 3.920361 40 H 6.938317 2.580921 2.606896 5.831410 4.982443 41 H 8.317805 5.190555 2.588559 4.773378 5.436459 42 H 5.663619 2.948874 5.835316 4.871984 2.129250 43 H 2.453452 6.800065 11.076520 6.085746 6.612037 44 H 7.964303 5.984441 6.601530 4.685587 3.126338 45 H 4.431238 8.694146 12.634210 6.992493 8.053219 46 H 4.896682 7.408949 10.089019 3.905221 6.074209 47 H 6.782671 10.854995 14.494893 8.465756 9.770549 48 H 7.114451 9.877147 12.357475 6.183172 8.238125 6 7 8 9 10 6 N 0.000000 7 N 5.213020 0.000000 8 N 7.033646 2.254750 0.000000 9 N 7.611935 10.915031 12.999552 0.000000 10 C 3.206877 2.970230 4.412214 10.356029 0.000000 11 C 2.485937 4.469581 5.834616 10.039351 1.555972 12 C 3.570961 2.425989 3.601392 10.420236 1.547642 13 C 4.644541 3.296819 4.152703 11.784448 1.531779 14 C 2.988904 5.398862 6.897977 10.052171 2.545247 15 C 1.294837 4.943181 6.469114 8.866297 2.533184 16 C 5.509674 4.078847 4.236194 12.895684 2.562384 17 C 5.449969 3.631911 4.538973 12.153010 2.550188 18 C 1.380146 6.083398 7.830938 6.863177 4.398809 19 C 6.836025 4.971712 4.698937 14.188373 3.855027 20 C 6.787096 4.600590 4.975271 13.505618 3.841294 21 C 6.083252 2.198704 1.321113 12.468720 3.526670 22 C 2.314811 6.483284 7.928776 7.765424 4.756483 23 C 7.360227 5.165075 5.029910 14.439218 4.321657 24 C 2.458583 6.850402 8.760814 5.388365 5.516176 25 C 6.519624 1.322211 1.355001 12.063564 4.072531 26 C 3.738121 8.050647 9.872814 4.831491 6.807092 27 C 2.836736 6.661403 8.755114 4.834419 5.569655 28 C 4.875244 8.935548 10.846591 3.508631 7.909187 29 C 4.221008 7.702911 9.836903 3.510697 6.868962 30 C 5.067929 8.779901 10.830019 2.596129 7.935761 31 C 6.472269 9.935656 12.011067 1.157693 9.264836 32 H 3.327988 4.937061 5.916055 10.937985 2.141586 33 H 3.008461 2.718536 4.206162 9.440968 2.157511 34 H 3.970259 3.301660 3.915421 11.023411 2.200257 35 H 2.739544 5.327522 7.091283 9.251138 2.806108 36 H 4.027292 5.484957 6.791287 11.008440 2.765078 37 H 3.217714 6.406598 7.851177 10.085501 3.493784 38 H 3.787319 2.055984 4.156655 9.706713 1.936221 39 H 5.211059 3.592985 4.925141 11.439177 2.720076 40 H 7.578508 5.772199 5.175247 15.037592 4.716122 41 H 7.525459 5.219538 5.625383 13.909777 4.717130 42 H 6.380232 3.225978 2.153127 13.024793 3.915785 43 H 3.357114 7.312646 8.653657 7.729462 5.767028 44 H 7.255867 2.101734 2.149595 12.312932 4.911032 45 H 4.091230 8.449787 10.113347 5.636344 7.096432 46 H 2.460362 5.891697 8.049128 5.655991 4.780302 47 H 5.841304 9.895473 11.743894 3.485312 8.892970 48 H 4.856581 7.845519 10.043546 3.488452 7.200738 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507031 2.880907 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861019 4.489589 17 C 3.542054 3.664407 1.395382 3.579564 4.885485 18 C 3.669599 4.402607 5.874945 4.267589 2.215947 19 C 4.442735 4.372973 2.449243 4.874268 5.824132 20 C 4.716666 4.819877 2.436325 4.643605 6.140346 21 C 4.798557 2.529156 3.432017 6.006006 5.385176 22 C 3.914222 4.490109 6.155120 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174566 6.508717 24 C 4.936171 5.543174 7.011895 5.306608 3.583483 25 C 5.598204 3.471860 4.012539 6.514084 6.175619 26 C 6.157456 6.692718 8.310457 6.564331 4.720318 27 C 5.214999 5.784309 7.011199 5.353050 4.121107 28 C 7.350315 7.827043 9.413140 7.635964 5.970095 29 C 6.577815 7.063565 8.284024 6.618854 5.506842 30 C 7.530645 7.988474 9.401568 7.659512 6.298418 31 C 8.914324 9.324798 10.709416 8.971044 7.718790 32 H 1.095429 2.815032 2.635601 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178864 2.634323 34 H 2.720604 1.090055 2.898665 4.204883 3.016946 35 H 2.157481 4.159944 3.523226 1.090374 2.728725 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162926 4.697371 4.014276 1.092066 2.724397 38 H 3.225215 2.442730 2.695299 3.756873 3.746370 39 H 3.722608 3.918791 2.131554 3.558777 4.902928 40 H 5.163319 5.044050 3.425830 5.671135 6.474742 41 H 5.596466 5.740631 3.423493 5.335343 6.995430 42 H 4.941307 2.862469 3.749868 6.234160 5.516848 43 H 4.949645 5.348136 7.151085 5.826767 3.494799 44 H 6.458198 4.454804 4.800431 7.240781 7.035368 45 H 6.334826 6.870440 8.579530 6.860241 4.840761 46 H 4.564557 5.169157 6.155733 4.606650 3.715718 47 H 8.289908 8.738999 10.402943 8.606382 6.867290 48 H 7.048065 7.497432 8.533746 6.958096 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625042 6.766195 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395266 4.195151 6.845463 4.125618 4.815669 22 C 6.639804 7.243175 1.368150 7.994416 8.515093 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899680 7.743326 1.475005 9.248442 9.114737 25 C 4.528067 4.168435 7.366841 5.127887 4.802071 26 C 9.115709 9.104485 2.508686 10.478130 10.471451 27 C 8.083076 7.509230 2.482378 9.381942 8.883230 28 C 10.309372 10.096722 3.779164 11.663757 11.475753 29 C 9.405345 8.679564 3.761819 10.686181 10.041447 30 C 10.439406 9.907370 4.267072 11.758587 11.281679 31 C 11.792802 11.132543 5.705490 13.096801 12.495910 32 H 2.764083 3.831333 4.316127 3.979549 4.794489 33 H 4.122070 4.472018 3.632994 5.449173 5.724042 34 H 2.942732 4.213632 4.649247 4.232337 5.214212 35 H 4.573047 3.784629 4.058825 5.593243 4.949812 36 H 3.411246 2.946138 5.332220 4.186757 3.798866 37 H 4.591623 4.581281 4.295051 5.548313 5.534788 38 H 3.968097 2.869795 4.905279 5.021218 4.183397 39 H 3.353201 1.083702 6.545971 3.872585 2.150121 40 H 2.153769 3.871490 8.646192 1.082591 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325614 4.698818 7.067305 3.990340 5.210526 43 H 7.553858 8.277741 2.212282 8.899480 9.537670 44 H 5.402872 4.689231 8.110831 5.874900 5.206809 45 H 9.241433 9.497651 2.735819 10.606279 10.838650 46 H 7.310396 6.540982 2.668080 8.565029 7.904685 47 H 11.247510 11.131483 4.656820 12.610477 12.508957 48 H 9.743480 8.762305 4.632232 10.969233 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816160 0.000000 23 C 4.762116 8.816982 0.000000 24 C 7.901829 2.538138 9.764024 0.000000 25 C 2.088853 7.688336 5.225824 8.135772 0.000000 26 C 8.987645 3.027550 11.067961 1.400712 9.302602 27 C 8.057197 3.765479 9.706734 1.400391 7.941295 28 C 10.057398 4.409037 12.169333 2.421374 10.168813 29 C 9.232960 4.947558 10.940978 2.420740 8.935968 30 C 10.168106 5.206441 12.112119 2.792237 10.002119 31 C 11.427071 6.620811 13.389054 4.230673 11.116490 32 H 4.774404 4.233341 4.826703 5.696608 5.926569 33 H 3.249123 3.803891 6.104296 4.655673 3.886932 34 H 2.645452 4.416690 5.193219 5.935323 4.133626 35 H 6.318071 4.859671 5.718617 4.846717 6.505314 36 H 5.991703 5.799784 4.319039 6.367235 6.458165 37 H 6.878989 4.684607 5.937454 5.333854 7.534818 38 H 3.772114 5.614040 5.071895 5.602341 3.255206 39 H 4.692599 7.214054 3.374032 7.352014 4.258940 40 H 4.573319 8.508895 2.162246 9.975547 5.821589 41 H 5.656095 9.385067 2.140269 9.782909 5.322697 42 H 1.081180 6.835793 4.883568 8.238862 3.149780 43 H 7.533679 1.079755 9.785979 2.942349 8.472284 44 H 3.132769 8.540840 5.760213 8.750979 1.080327 45 H 9.139651 2.733135 11.313743 2.160954 9.677061 46 H 7.408284 4.024971 8.793183 2.145000 7.176518 47 H 10.934893 5.075456 13.165320 3.406412 11.108136 48 H 9.558124 5.889545 11.092596 3.405886 9.034323 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808076 6.145215 8.076333 7.524016 8.389056 33 H 5.762454 4.920401 6.855367 6.162388 7.026944 34 H 6.969714 6.394992 8.198060 7.714305 8.525819 35 H 6.166433 4.641389 7.104275 5.823565 6.957318 36 H 7.644632 6.332837 8.698403 7.566168 8.664114 37 H 6.465116 5.533122 7.557147 6.773185 7.691367 38 H 6.942763 5.234897 7.799462 6.320823 7.528888 39 H 8.742888 6.938965 9.627179 8.017320 9.304927 40 H 11.146984 10.216022 12.381072 11.547089 12.564303 41 H 11.163831 9.421960 12.094908 10.501554 11.793970 42 H 9.254933 8.556926 10.405148 9.788083 10.647061 43 H 2.921795 4.302919 4.252733 5.302089 5.281049 44 H 9.923967 8.412315 10.688770 9.297035 10.401688 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350917 3.339258 0.000000 34 H 9.903346 2.571713 1.783319 0.000000 35 H 8.205784 3.061775 4.243976 4.689972 0.000000 36 H 9.947370 2.508141 4.738789 4.530846 1.778305 37 H 9.003890 2.491090 4.902686 4.834319 1.775048 38 H 8.707036 4.038076 2.552166 3.501182 3.437443 39 H 10.461393 4.281565 4.512044 4.671562 3.441021 40 H 13.929008 4.518518 6.127574 4.698460 6.482441 41 H 12.944394 5.766868 6.579904 6.222663 5.499221 42 H 11.953202 4.682262 3.641792 2.538197 6.704517 43 H 6.623931 5.170862 4.620512 5.178651 5.922193 44 H 11.427123 6.866350 4.775779 5.185239 7.120092 45 H 4.588471 6.831239 5.977695 6.980176 6.623181 46 H 4.604583 5.578317 4.409379 5.890581 3.798561 47 H 2.671783 8.954804 7.755301 9.041905 8.119788 48 H 2.672732 8.058500 6.643888 8.252357 6.052167 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949065 4.793307 0.000000 39 H 3.060508 4.610965 2.410148 0.000000 40 H 5.014071 6.223902 5.995095 4.955109 0.000000 41 H 4.447168 6.218913 4.745803 2.505543 4.295545 42 H 6.216411 6.996441 4.582063 5.353166 4.200756 43 H 6.845475 5.663104 6.591569 8.268998 9.347203 44 H 7.142476 8.295391 3.773779 4.623091 6.596850 45 H 7.947887 6.665337 7.468877 9.248054 11.187216 46 H 5.510912 4.938965 4.308302 5.914419 9.450792 47 H 9.680907 8.464144 8.836008 10.687834 13.290748 48 H 7.818599 7.195841 6.408972 7.994766 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136561 0.000000 43 H 10.426695 7.484582 0.000000 44 H 5.529351 4.165666 9.327978 0.000000 45 H 11.602003 9.284523 2.275483 10.377733 0.000000 46 H 8.398311 7.975441 4.768201 7.616708 4.293026 47 H 13.148806 11.235938 4.712162 11.638179 2.464150 48 H 10.446150 10.204561 6.321613 9.280090 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234887026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2823 2476. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000120 -0.000002999 -0.000001714 2 9 0.000000079 -0.000002305 -0.000000931 3 9 0.000000145 0.000001193 -0.000001056 4 8 0.000000033 0.000001327 0.000000507 5 7 -0.000000192 -0.000001008 0.000002547 6 7 -0.000000108 -0.000000216 -0.000001017 7 7 -0.000000092 0.000000306 0.000003297 8 7 -0.000000255 -0.000001484 0.000004157 9 7 -0.000000100 0.000002615 0.000001162 10 6 -0.000000005 0.000000061 -0.000000233 11 6 0.000000148 -0.000000432 -0.000001680 12 6 -0.000000107 -0.000001284 0.000001060 13 6 -0.000000003 0.000000260 -0.000000250 14 6 0.000000172 0.000000993 -0.000002846 15 6 0.000000070 -0.000001003 -0.000001559 16 6 0.000000017 -0.000000917 -0.000000892 17 6 -0.000000000 0.000001854 -0.000000206 18 6 0.000000096 -0.000001043 -0.000000913 19 6 0.000000157 -0.000000598 -0.000000972 20 6 0.000000070 0.000002137 -0.000000436 21 6 -0.000000360 -0.000001842 0.000002999 22 6 0.000000064 -0.000002658 -0.000001240 23 6 -0.000000097 0.000000901 -0.000000882 24 6 0.000000115 -0.000000361 -0.000000479 25 6 -0.000000206 0.000000181 0.000004354 26 6 0.000000065 -0.000001077 -0.000000629 27 6 0.000000046 0.000001333 -0.000000105 28 6 -0.000000024 -0.000000355 -0.000000191 29 6 -0.000000044 0.000002019 0.000000444 30 6 -0.000000033 0.000001235 0.000000324 31 6 0.000000021 0.000002028 0.000000728 32 1 0.000000122 -0.000001352 -0.000002207 33 1 -0.000000087 -0.000001339 0.000001449 34 1 -0.000000071 -0.000002451 0.000000599 35 1 0.000000142 0.000001918 -0.000002286 36 1 0.000000193 0.000001433 -0.000003007 37 1 0.000000245 0.000000663 -0.000003939 38 1 -0.000000064 0.000001510 0.000001540 39 1 -0.000000009 0.000002792 0.000000124 40 1 0.000000063 -0.000001573 -0.000001358 41 1 0.000000020 0.000003319 -0.000000307 42 1 -0.000000164 -0.000003038 0.000002423 43 1 0.000000097 -0.000003596 -0.000001197 44 1 -0.000000307 0.000000981 0.000005197 45 1 0.000000040 -0.000002288 -0.000001030 46 1 -0.000000001 0.000001866 0.000000088 47 1 0.000000015 -0.000000940 -0.000000281 48 1 -0.000000025 0.000003234 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005197 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000055 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= -4.68D-11 DEPred=-1.33D-11 R= 3.53D+00 Trust test= 3.53D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00298 0.00364 0.00419 0.00604 Eigenvalues --- 0.00829 0.00957 0.01188 0.01418 0.01515 Eigenvalues --- 0.01649 0.01792 0.01943 0.02088 0.02108 Eigenvalues --- 0.02122 0.02151 0.02161 0.02186 0.02196 Eigenvalues --- 0.02199 0.02207 0.02216 0.02232 0.02239 Eigenvalues --- 0.02273 0.02280 0.02282 0.02305 0.02475 Eigenvalues --- 0.02508 0.02626 0.02853 0.03493 0.03986 Eigenvalues --- 0.04855 0.05021 0.05147 0.05417 0.05629 Eigenvalues --- 0.05679 0.05821 0.05925 0.06361 0.06693 Eigenvalues --- 0.07424 0.07884 0.08348 0.09282 0.12189 Eigenvalues --- 0.13617 0.14590 0.15469 0.15893 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16024 0.16060 0.16085 0.16217 0.17051 Eigenvalues --- 0.17789 0.19563 0.20278 0.21130 0.21957 Eigenvalues --- 0.22382 0.22689 0.23396 0.23632 0.24034 Eigenvalues --- 0.24172 0.24480 0.24634 0.24909 0.25016 Eigenvalues --- 0.25173 0.25495 0.25853 0.26883 0.27594 Eigenvalues --- 0.27661 0.28564 0.29382 0.29543 0.31457 Eigenvalues --- 0.32388 0.32767 0.34011 0.34156 0.34314 Eigenvalues --- 0.34501 0.34572 0.34620 0.34864 0.35229 Eigenvalues --- 0.35273 0.35475 0.35498 0.35527 0.35538 Eigenvalues --- 0.35626 0.35711 0.35899 0.36068 0.36246 Eigenvalues --- 0.37284 0.39420 0.41106 0.41985 0.42380 Eigenvalues --- 0.42945 0.43367 0.44495 0.45542 0.46335 Eigenvalues --- 0.46622 0.46831 0.47477 0.47512 0.47574 Eigenvalues --- 0.47817 0.48320 0.49453 0.50448 0.52384 Eigenvalues --- 0.52836 0.53451 0.54409 0.56905 0.60252 Eigenvalues --- 0.62590 0.65386 1.28975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.25049030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39637673D-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 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 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2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D4 3.12562 0.00000 0.00000 -0.00000 -0.00000 3.12562 D5 -2.88317 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80423 0.00000 0.00000 0.00001 0.00001 -0.80422 D7 1.31948 0.00000 0.00000 0.00001 0.00001 1.31949 D8 3.02901 -0.00000 0.00000 -0.00001 -0.00001 3.02900 D9 0.01511 -0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00001 -0.00001 -1.02199 D11 1.05302 -0.00000 0.00000 -0.00001 -0.00001 1.05301 D12 3.12430 -0.00000 0.00000 -0.00001 -0.00001 3.12429 D13 1.96281 -0.00000 0.00000 -0.00003 -0.00003 1.96278 D14 -2.24538 -0.00000 0.00000 -0.00003 -0.00003 -2.24540 D15 -0.17410 -0.00000 0.00000 -0.00003 -0.00003 -0.17413 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12817 0.00000 0.00000 0.00001 0.00001 0.12818 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 -0.00001 -0.00001 -3.03598 D49 0.10901 -0.00000 0.00000 -0.00001 -0.00001 0.10900 D50 1.18991 0.00000 0.00000 -0.00001 -0.00001 1.18990 D51 -1.94830 0.00000 0.00000 -0.00001 -0.00001 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00001 -0.00001 -0.92877 D53 2.21622 -0.00000 0.00000 -0.00001 -0.00001 2.21621 D54 1.10974 0.00000 0.00000 -0.00000 -0.00000 1.10974 D55 -0.99053 0.00000 0.00000 -0.00000 -0.00000 -0.99053 D56 -3.08498 0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 -0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 D64 -1.27727 -0.00000 0.00000 -0.00000 -0.00000 -1.27727 D65 -2.26062 0.00000 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0.00000 3.13378 D84 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95283 0.00000 0.00000 0.00003 0.00003 -2.95280 D90 0.18910 0.00000 0.00000 0.00003 0.00003 0.18912 D91 0.19843 0.00000 0.00000 0.00003 0.00003 0.19846 D92 -2.94283 0.00000 0.00000 0.00003 0.00003 -2.94280 D93 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 0.00000 0.00000 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000021 0.000004 NO Predicted change in Energy=-1.525225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570296 2.611279 2 9 0 -3.549741 -0.898614 1.750515 3 9 0 -6.946878 -0.979038 -1.466046 4 8 0 -0.786282 0.289475 -1.237564 5 7 0 -2.181886 2.002427 0.774029 6 7 0 1.563626 -1.046312 0.241185 7 7 0 -1.975584 2.737077 -0.338054 8 7 0 -3.800800 3.472927 0.762405 9 7 0 8.679453 0.813947 -1.719938 10 6 0 -1.504198 -0.187922 -0.127174 11 6 0 -0.870561 -1.549403 0.280163 12 6 0 -1.370795 0.828625 1.032151 13 6 0 -2.977450 -0.400220 -0.488844 14 6 0 -0.778645 -2.495189 -0.919874 15 6 0 0.492556 -1.364304 0.895626 16 6 0 -3.933674 -0.750495 0.461866 17 6 0 -3.426303 -0.253482 -1.801891 18 6 0 2.660455 -0.940689 1.072215 19 6 0 -5.271356 -0.950459 0.169959 20 6 0 -4.760417 -0.446061 -2.148546 21 6 0 -3.280114 2.444263 1.407444 22 6 0 2.403999 -1.186005 2.393535 23 6 0 -5.659032 -0.791076 -1.152006 24 6 0 3.964015 -0.574784 0.486993 25 6 0 -2.969830 3.607835 -0.299347 26 6 0 5.149486 -0.668276 1.227204 27 6 0 4.019597 -0.123414 -0.837497 28 6 0 6.364291 -0.310028 0.664845 29 6 0 5.230587 0.235775 -1.410050 30 6 0 6.406778 0.144769 -0.658321 31 6 0 7.665770 0.515528 -1.247026 32 1 0 -1.528070 -1.981988 1.042079 33 1 0 -0.323301 1.131713 1.105264 34 1 0 -1.695450 0.405600 1.982871 35 1 0 -0.109862 -2.072051 -1.669939 36 1 0 -1.764809 -2.646824 -1.364729 37 1 0 -0.385495 -3.463417 -0.602737 38 1 0 -1.011303 1.229672 -1.350463 39 1 0 -2.700292 0.009844 -2.562140 40 1 0 -5.980349 -1.217484 0.943284 41 1 0 -5.107037 -0.333123 -3.168520 42 1 0 -3.647038 1.993294 2.319004 43 1 0 3.081741 -1.154223 3.233491 44 1 0 -3.091937 4.364679 -1.060518 45 1 0 5.129116 -1.036166 2.247500 46 1 0 3.099786 -0.057561 -1.406843 47 1 0 7.281042 -0.385324 1.238709 48 1 0 5.272537 0.587594 -2.434772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540699 4.239915 6.293987 0.000000 5 N 4.970713 3.352699 6.050804 2.988046 0.000000 6 N 2.561569 5.333518 8.680313 3.081086 4.858764 7 N 5.886849 4.478654 6.308379 2.866062 1.348703 8 N 7.036977 4.488848 5.889295 4.818875 2.187096 9 N 9.348559 12.826929 15.730909 9.492518 11.207187 10 C 3.803961 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347929 2.385806 3.818242 12 C 3.567371 2.871795 6.371918 2.404983 1.449933 13 C 4.983811 2.364454 4.128718 2.416087 2.828513 14 C 3.955597 4.166414 6.375274 2.802738 5.006690 15 C 1.746355 4.157869 7.814801 2.986790 4.301430 16 C 5.213869 1.352761 3.584477 3.725007 3.277924 17 C 6.213852 3.612619 3.610218 2.753720 3.643221 18 C 2.536359 6.247272 9.937057 4.327630 5.674426 19 C 6.522565 2.337692 2.341945 4.861527 4.316163 20 C 7.364255 4.107702 2.351698 4.143024 4.602755 21 C 5.811153 3.371234 5.781098 4.225917 1.342587 22 C 1.716544 5.995256 10.118207 5.053693 5.815431 23 C 7.468895 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626132 11.091681 5.127023 6.670570 25 C 7.006186 4.984607 6.182031 4.081623 2.085743 26 C 4.703887 8.717996 12.396459 6.498131 7.815819 27 C 4.970798 8.037016 11.017747 4.840145 6.750896 28 C 6.078688 9.990653 13.497240 7.423561 8.854180 29 C 6.288973 9.400541 12.238038 6.019580 7.926916 30 C 6.759036 10.296767 13.425181 7.217796 8.903238 31 C 8.193333 11.694988 14.690514 8.455080 10.162276 32 H 2.792828 2.400570 6.054757 3.302509 4.046590 33 H 3.272727 3.866329 7.412064 2.532303 2.078990 34 H 3.202515 2.278894 6.433486 3.348324 2.061013 35 H 4.394521 4.990915 6.926835 2.494253 5.183400 36 H 4.823689 3.993365 5.444778 3.097666 5.134566 37 H 3.897743 4.704090 7.068889 3.827249 5.915907 38 H 5.159527 4.537547 6.334257 0.973320 2.545756 39 H 6.413494 4.488413 4.495865 2.344382 3.920351 40 H 6.938330 2.580921 2.606896 5.831411 4.982449 41 H 8.317812 5.190555 2.588559 4.773379 5.436451 42 H 5.663641 2.948860 5.835265 4.871971 2.129250 43 H 2.453453 6.800081 11.076531 6.085737 6.612046 44 H 7.964300 5.984459 6.601541 4.685582 3.126338 45 H 4.431238 8.694164 12.634213 6.992492 8.053255 46 H 4.896681 7.408947 10.089008 3.905204 6.074192 47 H 6.782671 10.855012 14.494893 8.465755 9.770582 48 H 7.114450 9.877147 12.357463 6.183161 8.238117 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033651 2.254750 0.000000 9 N 7.611936 10.915029 12.999574 0.000000 10 C 3.206877 2.970235 4.412204 10.356032 0.000000 11 C 2.485937 4.469584 5.834608 10.039352 1.555972 12 C 3.570972 2.425989 3.601391 10.420254 1.547642 13 C 4.644539 3.296833 4.152685 11.784447 1.531779 14 C 2.988902 5.398869 6.897963 10.052169 2.545247 15 C 1.294837 4.943178 6.469115 8.866298 2.533184 16 C 5.509675 4.078866 4.236185 12.895686 2.562384 17 C 5.449965 3.631921 4.538941 12.153001 2.550189 18 C 1.380146 6.083394 7.830952 6.863177 4.398810 19 C 6.836025 4.971732 4.698922 14.188373 3.855027 20 C 6.787092 4.600602 4.975235 13.505607 3.841294 21 C 6.083263 2.198704 1.321112 12.468749 3.526659 22 C 2.314811 6.483278 7.928793 7.765423 4.756484 23 C 7.360225 5.165092 5.029882 14.439211 4.321658 24 C 2.458583 6.850399 8.760831 5.388365 5.516178 25 C 6.519623 1.322211 1.355001 12.063569 4.072529 26 C 3.738119 8.050657 9.872852 4.831491 6.807098 27 C 2.836739 6.661385 8.755110 4.834419 5.569653 28 C 4.875242 8.935556 10.846628 3.508631 7.909192 29 C 4.221010 7.702894 9.836903 3.510697 6.868960 30 C 5.067929 8.779898 10.830039 2.596129 7.935763 31 C 6.472270 9.935654 12.011088 1.157693 9.264838 32 H 3.327988 4.937065 5.916047 10.937985 2.141586 33 H 3.008474 2.718529 4.206166 9.440991 2.157512 34 H 3.970276 3.301659 3.915421 11.023437 2.200257 35 H 2.739543 5.327528 7.091269 9.251137 2.806108 36 H 4.027291 5.484968 6.791266 11.008439 2.765078 37 H 3.217712 6.406604 7.851165 10.085498 3.493784 38 H 3.787309 2.055986 4.156644 9.706704 1.936222 39 H 5.211055 3.592988 4.925105 11.439165 2.720076 40 H 7.578509 5.772220 5.175240 15.037595 4.716122 41 H 7.525455 5.219547 5.625340 13.909762 4.717131 42 H 6.380247 3.225978 2.153127 13.024834 3.915770 43 H 3.357114 7.312639 8.653678 7.729459 5.767030 44 H 7.255862 2.101734 2.149595 12.312927 4.911031 45 H 4.091226 8.449806 10.113398 5.636344 7.096439 46 H 2.460368 5.891663 8.049103 5.655991 4.780295 47 H 5.841302 9.895488 11.743942 3.485311 8.892977 48 H 4.856585 7.845493 10.043532 3.488452 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063853 1.393164 3.861006 4.489591 17 C 3.542058 3.664404 1.395382 3.579566 4.885486 18 C 3.669599 4.402619 5.874946 4.267588 2.215947 19 C 4.442733 4.372973 2.449243 4.874257 5.824135 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798549 2.529156 3.431996 6.005992 5.385181 22 C 3.914223 4.490119 6.155125 4.777224 2.434981 23 C 5.055258 5.077691 2.789881 5.174559 6.508720 24 C 4.936171 5.543190 7.011895 5.306605 3.583483 25 C 5.598202 3.471859 4.012539 6.514081 6.175617 26 C 6.157453 6.692744 8.310461 6.564320 4.720317 27 C 5.215002 5.784314 7.011194 5.353058 4.121109 28 C 7.350313 7.827068 9.413143 7.635955 5.970094 29 C 6.577817 7.063573 8.284019 6.618860 5.506844 30 C 7.530646 7.988491 9.401567 7.659510 6.298418 31 C 8.914325 9.324815 10.709415 8.971042 7.718790 32 H 1.095429 2.815027 2.635606 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178869 2.634326 34 H 2.720605 1.090055 2.898663 4.204882 3.016958 35 H 2.157481 4.159948 3.523218 1.090374 2.728725 36 H 2.170180 4.240167 2.699055 1.092432 3.442348 37 H 2.162927 4.697371 4.014272 1.092066 2.724397 38 H 3.225214 2.442728 2.695305 3.756878 3.746361 39 H 3.722614 3.918786 2.131554 3.558786 4.902929 40 H 5.163316 5.044050 3.425830 5.671120 6.474745 41 H 5.596471 5.740627 3.423493 5.335346 6.995432 42 H 4.941295 2.862469 3.749836 6.234139 5.516857 43 H 4.949646 5.348146 7.151090 5.826767 3.494799 44 H 6.458197 4.454803 4.800436 7.240780 7.035364 45 H 6.334821 6.870471 8.579535 6.860223 4.840757 46 H 4.564563 5.169150 6.155724 4.606669 3.715722 47 H 8.289905 8.739029 10.402948 8.606368 6.867288 48 H 7.048069 7.497434 8.533739 6.958109 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395252 4.195119 6.845483 4.125597 4.815634 22 C 6.639813 7.243177 1.368150 7.994426 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743321 1.475005 9.248444 9.114732 25 C 4.528076 4.168426 7.366842 5.127896 4.802063 26 C 9.115717 9.104483 2.508685 10.478136 10.471448 27 C 8.083075 7.509221 2.482378 9.381939 8.883219 28 C 10.309379 10.096717 3.779164 11.663762 11.475748 29 C 9.405343 8.679553 3.761819 10.686177 10.041435 30 C 10.439409 9.907362 4.267072 11.758587 11.281670 31 C 11.792804 11.132535 5.705490 13.096801 12.495899 32 H 2.764083 3.831342 4.316128 3.979552 4.794499 33 H 4.122070 4.472017 3.633007 5.449173 5.724041 34 H 2.942730 4.213628 4.649269 4.232334 5.214206 35 H 4.573035 3.784625 4.058823 5.593230 4.949805 36 H 3.411229 2.946142 5.332219 4.186739 3.798867 37 H 4.591612 4.581285 4.295048 5.548302 5.534790 38 H 3.968104 2.869800 4.905267 5.021225 4.183404 39 H 3.353201 1.083702 6.545965 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325583 4.698777 7.067334 3.990299 5.210477 43 H 7.553870 8.277743 2.212282 8.899493 9.537675 44 H 5.402886 4.689227 8.110826 5.874916 5.206808 45 H 9.241443 9.497650 2.735818 10.606288 10.838649 46 H 7.310389 6.540969 2.668080 8.565021 7.904672 47 H 11.247520 11.131480 4.656820 12.610484 12.508953 48 H 9.743476 8.762292 4.632232 10.969226 10.090120 21 22 23 24 25 21 C 0.000000 22 C 6.816184 0.000000 23 C 4.762085 8.816989 0.000000 24 C 7.901853 2.538138 9.764023 0.000000 25 C 2.088854 7.688338 5.225826 8.135775 0.000000 26 C 8.987688 3.027551 11.067962 1.400711 9.302621 27 C 8.057202 3.765477 9.706727 1.400392 7.941279 28 C 10.057440 4.409038 12.169333 2.421374 10.168831 29 C 9.232969 4.947556 10.940970 2.420740 8.935954 30 C 10.168133 5.206440 12.112114 2.792237 10.002123 31 C 11.427099 6.620810 13.389048 4.230672 11.116494 32 H 4.774395 4.233342 4.826710 5.696608 5.926568 33 H 3.249130 3.803896 6.104295 4.655692 3.886930 34 H 2.645453 4.416711 5.193214 5.935348 4.133626 35 H 6.318059 4.859670 5.718605 4.846714 6.505309 36 H 5.991682 5.799784 4.319030 6.367233 6.458163 37 H 6.878977 4.684605 5.937449 5.333850 7.534815 38 H 3.772105 5.614027 5.071902 5.602330 3.255200 39 H 4.692566 7.214052 3.374032 7.352006 4.258922 40 H 4.573304 8.508907 2.162246 9.975552 5.821603 41 H 5.656056 9.385069 2.140269 9.782902 5.322684 42 H 1.081180 6.835828 4.883518 8.238897 3.149780 43 H 7.533707 1.079755 9.785989 2.942347 8.472287 44 H 3.132769 8.540837 5.760222 8.750974 1.080327 45 H 9.139706 2.733138 11.313747 2.160954 9.677092 46 H 7.408269 4.024969 8.793173 2.145000 7.176483 47 H 10.934946 5.075457 13.165321 3.406411 11.108164 48 H 9.558121 5.889542 11.092585 3.405886 9.034296 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808073 6.145218 8.076331 7.524018 8.389056 33 H 5.762484 4.920409 6.855397 6.162400 7.026965 34 H 6.969748 6.395005 8.198094 7.714320 8.525844 35 H 6.166422 4.641398 7.104266 5.823572 6.957316 36 H 7.644622 6.332845 8.698394 7.566175 8.664112 37 H 6.465099 5.533133 7.557131 6.773194 7.691363 38 H 6.942758 5.234877 7.799457 6.320805 7.528878 39 H 8.742882 6.938952 9.627171 8.017306 9.304915 40 H 11.146993 10.216021 12.381079 11.547087 12.564305 41 H 11.163824 9.421948 12.094899 10.501539 11.793957 42 H 9.254988 8.556941 10.405202 9.788102 10.647099 43 H 2.921797 4.302915 4.252733 5.302085 5.281046 44 H 9.923979 8.412291 10.688780 9.297012 10.401682 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350940 3.339251 0.000000 34 H 9.903371 2.571708 1.783319 0.000000 35 H 8.205783 3.061775 4.243986 4.689975 0.000000 36 H 9.947369 2.508142 4.738792 4.530841 1.778305 37 H 9.003887 2.491090 4.902689 4.834319 1.775048 38 H 8.707026 4.038077 2.552163 3.501180 3.437446 39 H 10.461381 4.281576 4.512043 4.671558 3.441023 40 H 13.929011 4.518519 6.127574 4.698457 6.482425 41 H 12.944379 5.766880 6.579902 6.222658 5.499216 42 H 11.953242 4.682246 3.641801 2.538199 6.704500 43 H 6.623928 5.170864 4.620515 5.178673 5.922192 44 H 11.427118 6.866351 4.775775 5.185239 7.120089 45 H 4.588472 6.831234 5.977730 6.980217 6.623162 46 H 4.604583 5.578323 4.409374 5.890583 3.798582 47 H 2.671783 8.954801 7.755336 9.041944 8.119775 48 H 2.672732 8.058505 6.643893 8.252365 6.052181 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793310 0.000000 39 H 3.060524 4.610975 2.410150 0.000000 40 H 5.014051 6.223888 5.995103 4.955109 0.000000 41 H 4.447174 6.218918 4.745808 2.505543 4.295545 42 H 6.216379 6.996423 4.582052 5.353127 4.200719 43 H 6.845475 5.663103 6.591555 8.268996 9.347220 44 H 7.142478 8.295390 3.773775 4.623077 6.596870 45 H 7.947869 6.665308 7.468876 9.248049 11.187228 46 H 5.510929 4.938990 4.308272 5.914403 9.450786 47 H 9.680893 8.464122 8.836007 10.687827 13.290758 48 H 7.818612 7.195858 6.408950 7.994750 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136509 0.000000 43 H 10.426698 7.484625 0.000000 44 H 5.529345 4.165666 9.327974 0.000000 45 H 11.601999 9.284591 2.275492 10.377757 0.000000 46 H 8.398297 7.975436 4.768195 7.616665 4.293026 47 H 13.148798 11.236004 4.712164 11.638199 2.464151 48 H 10.446132 10.204568 6.321607 9.280053 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234503155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000079 -0.000003055 -0.000001584 2 9 0.000000034 -0.000002338 -0.000000886 3 9 0.000000149 0.000001195 -0.000001036 4 8 -0.000000061 0.000001371 0.000000528 5 7 -0.000000083 -0.000001190 0.000002445 6 7 0.000000217 -0.000000132 -0.000001096 7 7 -0.000000330 0.000000147 0.000002998 8 7 -0.000000087 -0.000001134 0.000004211 9 7 0.000000008 0.000002674 0.000001106 10 6 0.000000091 -0.000000045 -0.000000172 11 6 0.000000041 -0.000000411 -0.000001758 12 6 -0.000000028 -0.000001456 0.000001092 13 6 0.000000155 0.000000466 -0.000000372 14 6 0.000000210 0.000001020 -0.000002813 15 6 0.000000126 -0.000001043 -0.000001503 16 6 -0.000000047 -0.000000859 -0.000000700 17 6 -0.000000069 0.000001850 -0.000000267 18 6 0.000000027 -0.000001095 -0.000001073 19 6 0.000000019 -0.000000604 -0.000001045 20 6 0.000000052 0.000002143 -0.000000349 21 6 -0.000000342 -0.000001718 0.000003061 22 6 0.000000085 -0.000002639 -0.000001321 23 6 0.000000044 0.000000906 -0.000000953 24 6 -0.000000007 -0.000000272 -0.000000539 25 6 -0.000000394 0.000000148 0.000004436 26 6 -0.000000143 -0.000001048 -0.000000627 27 6 -0.000000072 0.000001093 0.000000174 28 6 0.000000035 -0.000000352 0.000000011 29 6 -0.000000168 0.000002005 0.000000321 30 6 -0.000000077 0.000001212 0.000000368 31 6 0.000000160 0.000002042 0.000000693 32 1 0.000000119 -0.000001365 -0.000002225 33 1 -0.000000094 -0.000001303 0.000001436 34 1 -0.000000062 -0.000002530 0.000000624 35 1 0.000000158 0.000001937 -0.000002304 36 1 0.000000207 0.000001447 -0.000002966 37 1 0.000000270 0.000000660 -0.000003934 38 1 -0.000000124 0.000001492 0.000001564 39 1 0.000000024 0.000002744 0.000000108 40 1 0.000000071 -0.000001565 -0.000001346 41 1 0.000000051 0.000003300 -0.000000267 42 1 -0.000000122 -0.000003016 0.000002448 43 1 0.000000004 -0.000003590 -0.000001206 44 1 -0.000000295 0.000000956 0.000005223 45 1 0.000000076 -0.000002191 -0.000001106 46 1 0.000000025 0.000001825 0.000000082 47 1 0.000000062 -0.000000880 -0.000000288 48 1 0.000000006 0.000003197 0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005223 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000105 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= 5.00D-11 DEPred=-1.53D-11 R=-3.28D+00 Trust test=-3.28D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00073 0.00267 0.00364 0.00517 0.00681 Eigenvalues --- 0.00888 0.00914 0.01195 0.01430 0.01510 Eigenvalues --- 0.01675 0.01822 0.01946 0.02095 0.02113 Eigenvalues --- 0.02144 0.02154 0.02177 0.02189 0.02200 Eigenvalues --- 0.02202 0.02209 0.02216 0.02227 0.02243 Eigenvalues --- 0.02273 0.02280 0.02281 0.02312 0.02477 Eigenvalues --- 0.02513 0.02611 0.02859 0.03550 0.04001 Eigenvalues --- 0.04871 0.05034 0.05181 0.05510 0.05642 Eigenvalues --- 0.05716 0.05866 0.05952 0.06725 0.07099 Eigenvalues --- 0.07547 0.08108 0.08372 0.09293 0.12319 Eigenvalues --- 0.13944 0.14757 0.15619 0.15909 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16031 0.16073 0.16095 0.16211 0.17107 Eigenvalues --- 0.17747 0.19627 0.20922 0.21487 0.22165 Eigenvalues --- 0.22398 0.22757 0.23481 0.23764 0.24063 Eigenvalues --- 0.24157 0.24447 0.24636 0.24901 0.25013 Eigenvalues --- 0.25291 0.25650 0.25919 0.26888 0.27686 Eigenvalues --- 0.28222 0.28616 0.29418 0.30129 0.31447 Eigenvalues --- 0.32577 0.32857 0.34017 0.34159 0.34293 Eigenvalues --- 0.34507 0.34572 0.34611 0.34855 0.35248 Eigenvalues --- 0.35359 0.35475 0.35496 0.35529 0.35563 Eigenvalues --- 0.35637 0.35714 0.35902 0.36077 0.36243 Eigenvalues --- 0.37304 0.39422 0.41098 0.42025 0.42529 Eigenvalues --- 0.43049 0.43309 0.44596 0.45886 0.46274 Eigenvalues --- 0.46650 0.46859 0.47424 0.47550 0.47562 Eigenvalues --- 0.47926 0.49023 0.49536 0.50390 0.52324 Eigenvalues --- 0.52860 0.53625 0.54441 0.56943 0.60584 Eigenvalues --- 0.62735 0.65573 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.01109383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21559 0.78441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 -0.00000 2.78736 R34 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 0.00000 1.79216 A8 1.79098 0.00000 -0.00000 0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 -0.00000 0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 0.00000 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3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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 0.000015 0.000004 NO Predicted change in Energy=-3.869034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570308 2.611272 2 9 0 -3.549739 -0.898608 1.750515 3 9 0 -6.946882 -0.979031 -1.466040 4 8 0 -0.786284 0.289475 -1.237570 5 7 0 -2.181881 2.002425 0.774030 6 7 0 1.563625 -1.046314 0.241181 7 7 0 -1.975589 2.737073 -0.338056 8 7 0 -3.800792 3.472929 0.762422 9 7 0 8.679453 0.813952 -1.719931 10 6 0 -1.504198 -0.187923 -0.127178 11 6 0 -0.870561 -1.549405 0.280155 12 6 0 -1.370790 0.828622 1.032147 13 6 0 -2.977450 -0.400218 -0.488846 14 6 0 -0.778646 -2.495189 -0.919885 15 6 0 0.492555 -1.364310 0.895620 16 6 0 -3.933674 -0.750490 0.461866 17 6 0 -3.426305 -0.253482 -1.801891 18 6 0 2.660454 -0.940693 1.072213 19 6 0 -5.271357 -0.950452 0.169963 20 6 0 -4.760420 -0.446059 -2.148544 21 6 0 -3.280101 2.444265 1.407457 22 6 0 2.403996 -1.186015 2.393531 23 6 0 -5.659035 -0.791071 -1.152002 24 6 0 3.964014 -0.574785 0.486994 25 6 0 -2.969832 3.607833 -0.299339 26 6 0 5.149480 -0.668250 1.227214 27 6 0 4.019600 -0.123438 -0.837503 28 6 0 6.364286 -0.310001 0.664858 29 6 0 5.230590 0.235753 -1.410055 30 6 0 6.406777 0.144772 -0.658317 31 6 0 7.665770 0.515532 -1.247020 32 1 0 -1.528072 -1.981992 1.042069 33 1 0 -0.323295 1.131710 1.105256 34 1 0 -1.695441 0.405596 1.982868 35 1 0 -0.109860 -2.072049 -1.669948 36 1 0 -1.764809 -2.646820 -1.364741 37 1 0 -0.385497 -3.463418 -0.602749 38 1 0 -1.011309 1.229671 -1.350469 39 1 0 -2.700296 0.009841 -2.562143 40 1 0 -5.980349 -1.217475 0.943289 41 1 0 -5.107042 -0.333123 -3.168518 42 1 0 -3.647017 1.993297 2.319022 43 1 0 3.081736 -1.154239 3.233488 44 1 0 -3.091945 4.364677 -1.060510 45 1 0 5.129108 -1.036120 2.247518 46 1 0 3.099792 -0.057605 -1.406857 47 1 0 7.281034 -0.385276 1.238728 48 1 0 5.272544 0.587553 -2.434784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540703 4.239915 6.293987 0.000000 5 N 4.970713 3.352693 6.050804 2.988047 0.000000 6 N 2.561569 5.333516 8.680314 3.081089 4.858760 7 N 5.886853 4.478644 6.308369 2.866062 1.348703 8 N 7.036974 4.488841 5.889302 4.818880 2.187096 9 N 9.348560 12.826925 15.730912 9.492519 11.207181 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347928 2.385806 3.818242 12 C 3.567371 2.871793 6.371919 2.404983 1.449933 13 C 4.983809 2.364454 4.128718 2.416087 2.828512 14 C 3.955596 4.166421 6.375277 2.802737 5.006690 15 C 1.746355 4.157868 7.814799 2.986792 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277920 17 C 6.213850 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247268 9.937056 4.327633 5.674422 19 C 6.522560 2.337692 2.341945 4.861527 4.316160 20 C 7.364252 4.107702 2.351698 4.143024 4.602758 21 C 5.811148 3.371230 5.781108 4.225921 1.342587 22 C 1.716544 5.995251 10.118203 5.053697 5.815428 23 C 7.468892 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626128 11.091681 5.127026 6.670564 25 C 7.006187 4.984597 6.182025 4.081625 2.085743 26 C 4.703887 8.717989 12.396458 6.498130 7.815801 27 C 4.970799 8.037016 11.017750 4.840152 6.750904 28 C 6.078688 9.990646 13.497241 7.423560 8.854163 29 C 6.288974 9.400541 12.238041 6.019585 7.926922 30 C 6.759037 10.296763 13.425183 7.217797 8.903232 31 C 8.193334 11.694984 14.690516 8.455081 10.162270 32 H 2.792828 2.400574 6.054753 3.302509 4.046590 33 H 3.272732 3.866328 7.412064 2.532302 2.078990 34 H 3.202510 2.278894 6.433489 3.348323 2.061013 35 H 4.394520 4.990922 6.926841 2.494253 5.183400 36 H 4.823688 3.993375 5.444782 3.097663 5.134566 37 H 3.897742 4.704097 7.068891 3.827249 5.915907 38 H 5.159534 4.537544 6.334252 0.973320 2.545759 39 H 6.413493 4.488413 4.495865 2.344383 3.920357 40 H 6.938326 2.580921 2.606896 5.831411 4.982445 41 H 8.317809 5.190555 2.588559 4.773378 5.436455 42 H 5.663631 2.948861 5.835284 4.871976 2.129250 43 H 2.453451 6.800075 11.076526 6.085741 6.612044 44 H 7.964303 5.984447 6.601530 4.685584 3.126338 45 H 4.431238 8.694154 12.634212 6.992489 8.053228 46 H 4.896682 7.408951 10.089013 3.905216 6.074213 47 H 6.782671 10.855002 14.494892 8.465752 9.770559 48 H 7.114451 9.877149 12.357468 6.183168 8.238131 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611936 10.915031 12.999567 0.000000 10 C 3.206877 2.970232 4.412207 10.356030 0.000000 11 C 2.485937 4.469582 5.834610 10.039352 1.555972 12 C 3.570967 2.425989 3.601391 10.420246 1.547642 13 C 4.644539 3.296825 4.152690 11.784447 1.531779 14 C 2.988903 5.398866 6.897967 10.052170 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533184 16 C 5.509674 4.078856 4.236184 12.895685 2.562384 17 C 5.449966 3.631915 4.538952 12.153005 2.550188 18 C 1.380146 6.083397 7.830946 6.863177 4.398809 19 C 6.836025 4.971721 4.698922 14.188373 3.855027 20 C 6.787093 4.600596 4.975247 13.505611 3.841294 21 C 6.083258 2.198704 1.321112 12.468738 3.526663 22 C 2.314811 6.483283 7.928787 7.765424 4.756484 23 C 7.360226 5.165083 5.029889 14.439213 4.321658 24 C 2.458583 6.850401 8.760825 5.388365 5.516177 25 C 6.519623 1.322211 1.355002 12.063569 4.072529 26 C 3.738121 8.050647 9.872829 4.831491 6.807093 27 C 2.836736 6.661401 8.755121 4.834419 5.569655 28 C 4.875244 8.935547 10.846607 3.508631 7.909188 29 C 4.221008 7.702909 9.836911 3.510697 6.868962 30 C 5.067929 8.779901 10.830032 2.596129 7.935762 31 C 6.472270 9.935656 12.011082 1.157693 9.264836 32 H 3.327988 4.937063 5.916048 10.937985 2.141586 33 H 3.008468 2.718532 4.206165 9.440981 2.157512 34 H 3.970267 3.301659 3.915421 11.023425 2.200257 35 H 2.739544 5.327526 7.091275 9.251137 2.806109 36 H 4.027292 5.484963 6.791272 11.008439 2.765078 37 H 3.217714 6.406601 7.851168 10.085500 3.493784 38 H 3.787313 2.055986 4.156649 9.706709 1.936222 39 H 5.211056 3.592987 4.925120 11.439170 2.720076 40 H 7.578509 5.772208 5.175236 15.037594 4.716122 41 H 7.525456 5.219542 5.625355 13.909768 4.717130 42 H 6.380239 3.225978 2.153128 13.024817 3.915775 43 H 3.357114 7.312645 8.653672 7.729462 5.767030 44 H 7.255864 2.101734 2.149595 12.312933 4.911030 45 H 4.091230 8.449787 10.113364 5.636344 7.096433 46 H 2.460363 5.891694 8.049130 5.655992 4.780301 47 H 5.841304 9.895473 11.743912 3.485311 8.892971 48 H 4.856582 7.845517 10.043552 3.488452 7.200738 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880910 3.858387 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861012 4.489590 17 C 3.542056 3.664405 1.395382 3.579565 4.885485 18 C 3.669599 4.402614 5.874945 4.267589 2.215947 19 C 4.442734 4.372972 2.449243 4.874262 5.824134 20 C 4.716667 4.819876 2.436325 4.643604 6.140347 21 C 4.798551 2.529156 3.432003 6.005997 5.385179 22 C 3.914222 4.490115 6.155123 4.777223 2.434981 23 C 5.055257 5.077692 2.789881 5.174562 6.508719 24 C 4.936171 5.543183 7.011894 5.306607 3.583483 25 C 5.598202 3.471859 4.012536 6.514081 6.175618 26 C 6.157456 6.692727 8.310458 6.564329 4.720319 27 C 5.215000 5.784316 7.011197 5.353050 4.121107 28 C 7.350315 7.827053 9.413140 7.635962 5.970096 29 C 6.577815 7.063573 8.284022 6.618854 5.506843 30 C 7.530645 7.988483 9.401567 7.659511 6.298418 31 C 8.914325 9.324808 10.709415 8.971043 7.718790 32 H 1.095429 2.815029 2.635603 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634325 34 H 2.720604 1.090055 2.898664 4.204882 3.016952 35 H 2.157481 4.159946 3.523222 1.090374 2.728724 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014273 1.092066 2.724397 38 H 3.225215 2.442730 2.695301 3.756876 3.746366 39 H 3.722611 3.918789 2.131554 3.558781 4.902928 40 H 5.163318 5.044050 3.425831 5.671127 6.474744 41 H 5.596468 5.740629 3.423493 5.335344 6.995430 42 H 4.941298 2.862468 3.749847 6.234146 5.516852 43 H 4.949646 5.348143 7.151088 5.826766 3.494799 44 H 6.458196 4.454803 4.800430 7.240779 7.035366 45 H 6.334826 6.870449 8.579531 6.860239 4.840761 46 H 4.564558 5.169162 6.155730 4.606652 3.715718 47 H 8.289908 8.739009 10.402944 8.606380 6.867290 48 H 7.048066 7.497440 8.533743 6.958097 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625045 6.766193 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395254 4.195131 6.845475 4.125602 4.815647 22 C 6.639809 7.243176 1.368150 7.994422 8.515095 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743323 1.475005 9.248443 9.114734 25 C 4.528068 4.168427 7.366842 5.127887 4.802063 26 C 9.115712 9.104483 2.508685 10.478132 10.471449 27 C 8.083076 7.509225 2.482378 9.381941 8.883224 28 C 10.309375 10.096718 3.779164 11.663759 11.475749 29 C 9.405344 8.679558 3.761819 10.686179 10.041440 30 C 10.439408 9.907365 4.267072 11.758587 11.281673 31 C 11.792803 11.132538 5.705490 13.096801 12.495903 32 H 2.764083 3.831337 4.316128 3.979550 4.794494 33 H 4.122070 4.472017 3.633001 5.449173 5.724041 34 H 2.942731 4.213630 4.649258 4.232336 5.214209 35 H 4.573041 3.784627 4.058824 5.593236 4.949808 36 H 3.411237 2.946139 5.332220 4.186747 3.798866 37 H 4.591617 4.581282 4.295050 5.548306 5.534789 38 H 3.968100 2.869797 4.905274 5.021221 4.183400 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325592 4.698793 7.067320 3.990313 5.210496 43 H 7.553865 8.277742 2.212282 8.899487 9.537673 44 H 5.402876 4.689225 8.110829 5.874904 5.206804 45 H 9.241437 9.497649 2.735819 10.606283 10.838649 46 H 7.310394 6.540976 2.668080 8.565026 7.904678 47 H 11.247514 11.131480 4.656820 12.610479 12.508954 48 H 9.743479 8.762298 4.632232 10.969230 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816175 0.000000 23 C 4.762095 8.816987 0.000000 24 C 7.901843 2.538138 9.764024 0.000000 25 C 2.088854 7.688339 5.225821 8.135775 0.000000 26 C 8.987663 3.027550 11.067961 1.400711 9.302607 27 C 8.057207 3.765479 9.706731 1.400391 7.941296 28 C 10.057417 4.409037 12.169332 2.421374 10.168818 29 C 9.232972 4.947558 10.940973 2.420740 8.935969 30 C 10.168122 5.206441 12.112116 2.792237 10.002123 31 C 11.427088 6.620811 13.389050 4.230673 11.116495 32 H 4.774397 4.233342 4.826706 5.696609 5.926567 33 H 3.249128 3.803895 6.104295 4.655683 3.886932 34 H 2.645453 4.416701 5.193217 5.935336 4.133626 35 H 6.318064 4.859670 5.718611 4.846715 6.505311 36 H 5.991689 5.799784 4.319034 6.367234 6.458162 37 H 6.878981 4.684605 5.937451 5.333853 7.534815 38 H 3.772110 5.614035 5.071898 5.602336 3.255203 39 H 4.692581 7.214053 3.374032 7.352009 4.258929 40 H 4.573305 8.508903 2.162246 9.975550 5.821592 41 H 5.656071 9.385068 2.140268 9.782905 5.322687 42 H 1.081180 6.835813 4.883537 8.238881 3.149781 43 H 7.533697 1.079755 9.785985 2.942348 8.472289 44 H 3.132770 8.540840 5.760213 8.750978 1.080327 45 H 9.139671 2.733135 11.313745 2.160954 9.677067 46 H 7.408289 4.024971 8.793178 2.145000 7.176515 47 H 10.934914 5.075456 13.165320 3.406412 11.108142 48 H 9.558135 5.889545 11.092590 3.405886 9.034323 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808076 6.145216 8.076333 7.524016 8.389056 33 H 5.762464 4.920411 6.855378 6.162400 7.026955 34 H 6.969727 6.395003 8.198074 7.714316 8.525832 35 H 6.166430 4.641389 7.104273 5.823565 6.957317 36 H 7.644630 6.332837 8.698401 7.566168 8.664112 37 H 6.465114 5.533123 7.557144 6.773186 7.691366 38 H 6.942757 5.234891 7.799457 6.320817 7.528883 39 H 8.742884 6.938958 9.627173 8.017312 9.304920 40 H 11.146989 10.216022 12.381076 11.547088 12.564304 41 H 11.163826 9.421953 12.094902 10.501545 11.793961 42 H 9.254958 8.556941 10.405173 9.788099 10.647082 43 H 2.921795 4.302919 4.252733 5.302089 5.281049 44 H 9.923968 8.412312 10.688770 9.297032 10.401687 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150900 3.396677 47 H 2.150286 3.875080 1.084168 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350930 3.339254 0.000000 34 H 9.903359 2.571710 1.783319 0.000000 35 H 8.205783 3.061775 4.243982 4.689974 0.000000 36 H 9.947369 2.508141 4.738791 4.530843 1.778305 37 H 9.003890 2.491089 4.902688 4.834318 1.775048 38 H 8.707031 4.038077 2.552165 3.501182 3.437446 39 H 10.461385 4.281570 4.512044 4.671560 3.441022 40 H 13.929010 4.518519 6.127574 4.698459 6.482433 41 H 12.944384 5.766874 6.579903 6.222661 5.499218 42 H 11.953225 4.682250 3.641797 2.538197 6.704506 43 H 6.623931 5.170863 4.620516 5.178663 5.922191 44 H 11.427123 6.866348 4.775777 5.185239 7.120090 45 H 4.588472 6.831239 5.977704 6.980190 6.623178 46 H 4.604583 5.578318 4.409388 5.890589 3.798562 47 H 2.671783 8.954805 7.755313 9.041920 8.119786 48 H 2.672732 8.058501 6.643900 8.252367 6.052168 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793309 0.000000 39 H 3.060515 4.610970 2.410148 0.000000 40 H 5.014061 6.223894 5.995099 4.955109 0.000000 41 H 4.447170 6.218915 4.745804 2.505542 4.295544 42 H 6.216390 6.996428 4.582057 5.353144 4.200730 43 H 6.845474 5.663103 6.591564 8.268997 9.347213 44 H 7.142474 8.295389 3.773776 4.623082 6.596855 45 H 7.947885 6.665333 7.468871 9.248050 11.187222 46 H 5.510913 4.938967 4.308295 5.914411 9.450791 47 H 9.680905 8.464142 8.836003 10.687829 13.290753 48 H 7.818600 7.195842 6.408967 7.994757 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136530 0.000000 43 H 10.426697 7.484608 0.000000 44 H 5.529343 4.165667 9.327979 0.000000 45 H 11.602001 9.284549 2.275483 10.377735 0.000000 46 H 8.398303 7.975450 4.768200 7.616702 4.293026 47 H 13.148801 11.235966 4.712162 11.638181 2.464151 48 H 10.446139 10.204575 6.321613 9.280085 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235701831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2305 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000003070 -0.000001744 2 9 0.000000016 -0.000002327 -0.000000939 3 9 0.000000012 0.000001166 -0.000001102 4 8 -0.000000067 0.000001354 0.000000424 5 7 -0.000000241 -0.000001150 0.000002407 6 7 0.000000026 -0.000000243 -0.000000970 7 7 -0.000000157 0.000000102 0.000003450 8 7 -0.000000283 -0.000001146 0.000004089 9 7 -0.000000148 0.000002620 0.000001176 10 6 0.000000009 -0.000000053 0.000000026 11 6 0.000000068 -0.000000341 -0.000001687 12 6 -0.000000064 -0.000001272 0.000001094 13 6 -0.000000135 0.000000283 -0.000000475 14 6 0.000000149 0.000000961 -0.000002827 15 6 0.000000200 -0.000000956 -0.000001507 16 6 0.000000151 -0.000000817 -0.000000814 17 6 0.000000098 0.000001862 -0.000000136 18 6 0.000000011 -0.000001143 -0.000000971 19 6 0.000000017 -0.000000620 -0.000001081 20 6 0.000000034 0.000002154 -0.000000490 21 6 0.000000075 -0.000001965 0.000002862 22 6 0.000000097 -0.000002598 -0.000001236 23 6 0.000000120 0.000000906 -0.000000689 24 6 0.000000024 -0.000000306 -0.000000533 25 6 -0.000000396 0.000000171 0.000004415 26 6 0.000000126 -0.000001023 -0.000000666 27 6 0.000000013 0.000001288 -0.000000113 28 6 -0.000000111 -0.000000388 -0.000000146 29 6 -0.000000053 0.000001988 0.000000511 30 6 -0.000000009 0.000001240 0.000000321 31 6 0.000000081 0.000002036 0.000000693 32 1 0.000000165 -0.000001350 -0.000002219 33 1 -0.000000112 -0.000001330 0.000001453 34 1 -0.000000044 -0.000002463 0.000000561 35 1 0.000000185 0.000001945 -0.000002327 36 1 0.000000217 0.000001440 -0.000002976 37 1 0.000000268 0.000000661 -0.000003964 38 1 -0.000000061 0.000001497 0.000001576 39 1 0.000000017 0.000002786 0.000000122 40 1 0.000000097 -0.000001580 -0.000001318 41 1 0.000000029 0.000003319 -0.000000331 42 1 -0.000000225 -0.000002967 0.000002441 43 1 0.000000064 -0.000003559 -0.000001215 44 1 -0.000000353 0.000001016 0.000005230 45 1 0.000000067 -0.000002291 -0.000001019 46 1 0.000000025 0.000001870 0.000000083 47 1 0.000000032 -0.000000952 -0.000000256 48 1 -0.000000048 0.000003245 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005230 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 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= -4.55D-12 DEPred=-3.87D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00275 0.00366 0.00490 0.00584 Eigenvalues --- 0.00865 0.00921 0.01168 0.01446 0.01507 Eigenvalues --- 0.01693 0.01805 0.01942 0.02096 0.02111 Eigenvalues --- 0.02145 0.02155 0.02177 0.02186 0.02198 Eigenvalues --- 0.02201 0.02210 0.02213 0.02227 0.02244 Eigenvalues --- 0.02273 0.02278 0.02281 0.02312 0.02466 Eigenvalues --- 0.02507 0.02603 0.02847 0.03521 0.03993 Eigenvalues --- 0.04872 0.05008 0.05177 0.05521 0.05638 Eigenvalues --- 0.05681 0.05783 0.05936 0.06629 0.07023 Eigenvalues --- 0.07538 0.08185 0.08345 0.09308 0.12321 Eigenvalues --- 0.13565 0.14644 0.15616 0.15917 0.15992 Eigenvalues --- 0.16000 0.16004 0.16004 0.16008 0.16010 Eigenvalues --- 0.16026 0.16073 0.16091 0.16204 0.17108 Eigenvalues --- 0.17819 0.19407 0.20870 0.21512 0.22167 Eigenvalues --- 0.22393 0.22721 0.23505 0.23978 0.24124 Eigenvalues --- 0.24193 0.24465 0.24621 0.24885 0.25013 Eigenvalues --- 0.25159 0.25746 0.25956 0.26902 0.27604 Eigenvalues --- 0.28126 0.28556 0.29410 0.30306 0.31518 Eigenvalues --- 0.32517 0.33429 0.34093 0.34144 0.34365 Eigenvalues --- 0.34506 0.34573 0.34645 0.34874 0.35229 Eigenvalues --- 0.35286 0.35474 0.35495 0.35527 0.35591 Eigenvalues --- 0.35624 0.35710 0.35904 0.36092 0.36262 Eigenvalues --- 0.37179 0.39374 0.41002 0.42046 0.42467 Eigenvalues --- 0.42997 0.43288 0.44524 0.45778 0.46318 Eigenvalues --- 0.46611 0.46807 0.47433 0.47488 0.47543 Eigenvalues --- 0.47955 0.48263 0.49506 0.50331 0.52284 Eigenvalues --- 0.52901 0.53632 0.54417 0.56982 0.60680 Eigenvalues --- 0.64124 0.65335 1.29079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.08190315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86692 0.13308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 -0.00000 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3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 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 0.000007 0.000004 NO Predicted change in Energy=-2.136548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570296 2.611273 2 9 0 -3.549741 -0.898611 1.750514 3 9 0 -6.946881 -0.979043 -1.466044 4 8 0 -0.786287 0.289479 -1.237570 5 7 0 -2.181887 2.002425 0.774031 6 7 0 1.563626 -1.046313 0.241181 7 7 0 -1.975598 2.737073 -0.338056 8 7 0 -3.800789 3.472938 0.762434 9 7 0 8.679458 0.813938 -1.719933 10 6 0 -1.504200 -0.187922 -0.127179 11 6 0 -0.870560 -1.549403 0.280153 12 6 0 -1.370794 0.828623 1.032147 13 6 0 -2.977452 -0.400220 -0.488847 14 6 0 -0.778641 -2.495184 -0.919888 15 6 0 0.492555 -1.364305 0.895619 16 6 0 -3.933675 -0.750493 0.461864 17 6 0 -3.426306 -0.253484 -1.801893 18 6 0 2.660454 -0.940688 1.072213 19 6 0 -5.271357 -0.950460 0.169960 20 6 0 -4.760420 -0.446065 -2.148547 21 6 0 -3.280100 2.444271 1.407465 22 6 0 2.403994 -1.186003 2.393532 23 6 0 -5.659035 -0.791079 -1.152005 24 6 0 3.964015 -0.574784 0.486994 25 6 0 -2.969837 3.607838 -0.299332 26 6 0 5.149481 -0.668252 1.227214 27 6 0 4.019602 -0.123438 -0.837504 28 6 0 6.364288 -0.310008 0.664857 29 6 0 5.230594 0.235749 -1.410056 30 6 0 6.406780 0.144764 -0.658318 31 6 0 7.665774 0.515521 -1.247021 32 1 0 -1.528070 -1.981992 1.042066 33 1 0 -0.323300 1.131712 1.105258 34 1 0 -1.695445 0.405595 1.982867 35 1 0 -0.109858 -2.072041 -1.669951 36 1 0 -1.764805 -2.646819 -1.364744 37 1 0 -0.385488 -3.463412 -0.602754 38 1 0 -1.011313 1.229675 -1.350468 39 1 0 -2.700296 0.009841 -2.562144 40 1 0 -5.980348 -1.217485 0.943286 41 1 0 -5.107042 -0.333130 -3.168521 42 1 0 -3.647013 1.993306 2.319032 43 1 0 3.081733 -1.154221 3.233490 44 1 0 -3.091951 4.364683 -1.060502 45 1 0 5.129108 -1.036122 2.247518 46 1 0 3.099795 -0.057602 -1.406857 47 1 0 7.281035 -0.385286 1.238728 48 1 0 5.272548 0.587548 -2.434784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970706 3.352693 6.050806 2.988047 0.000000 6 N 2.561569 5.333519 8.680315 3.081093 4.858765 7 N 5.886848 4.478643 6.308369 2.866061 1.348703 8 N 7.036966 4.488849 5.889324 4.818885 2.187096 9 N 9.348560 12.826929 15.730915 9.492526 11.207193 10 C 3.803958 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347927 2.385806 3.818242 12 C 3.567365 2.871793 6.371919 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166423 6.375276 2.802736 5.006690 15 C 1.746355 4.157869 7.814799 2.986793 4.301429 16 C 5.213863 1.352761 3.584477 3.725006 3.277921 17 C 6.213848 3.612620 3.610218 2.753720 3.643225 18 C 2.536359 6.247270 9.937057 4.327636 5.674424 19 C 6.522558 2.337691 2.341945 4.861527 4.316162 20 C 7.364250 4.107702 2.351698 4.143023 4.602759 21 C 5.811139 3.371238 5.781126 4.225925 1.342586 22 C 1.716544 5.995250 10.118202 5.053696 5.815424 23 C 7.468889 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626131 11.091683 5.127030 6.670570 25 C 7.006180 4.984600 6.182036 4.081628 2.085744 26 C 4.703887 8.717991 12.396459 6.498134 7.815808 27 C 4.970799 8.037019 11.017753 4.840157 6.750912 28 C 6.078688 9.990649 13.497242 7.423565 8.854172 29 C 6.288974 9.400545 12.238044 6.019592 7.926932 30 C 6.759037 10.296767 13.425186 7.217803 8.903243 31 C 8.193334 11.694988 14.690520 8.455088 10.162281 32 H 2.792828 2.400576 6.054753 3.302509 4.046591 33 H 3.272725 3.866327 7.412065 2.532302 2.078990 34 H 3.202504 2.278893 6.433489 3.348323 2.061013 35 H 4.394523 4.990922 6.926839 2.494250 5.183398 36 H 4.823690 3.993377 5.444782 3.097663 5.134568 37 H 3.897747 4.704101 7.068892 3.827247 5.915907 38 H 5.159530 4.537544 6.334252 0.973320 2.545758 39 H 6.413491 4.488413 4.495865 2.344382 3.920357 40 H 6.938323 2.580920 2.606897 5.831410 4.982446 41 H 8.317807 5.190555 2.588559 4.773378 5.436457 42 H 5.663624 2.948874 5.835305 4.871981 2.129250 43 H 2.453452 6.800074 11.076525 6.085740 6.612038 44 H 7.964296 5.984450 6.601542 4.685587 3.126339 45 H 4.431238 8.694155 12.634212 6.992492 8.053234 46 H 4.896682 7.408955 10.089016 3.905221 6.074220 47 H 6.782671 10.855005 14.494893 8.465757 9.770568 48 H 7.114451 9.877154 12.357472 6.183175 8.238142 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611935 10.915047 12.999577 0.000000 10 C 3.206880 2.970232 4.412214 10.356035 0.000000 11 C 2.485937 4.469582 5.834616 10.039351 1.555972 12 C 3.570971 2.425989 3.601392 10.420256 1.547642 13 C 4.644542 3.296824 4.152703 11.784452 1.531779 14 C 2.988900 5.398865 6.897975 10.052164 2.545247 15 C 1.294836 4.943180 6.469116 8.866297 2.533184 16 C 5.509676 4.078854 4.236198 12.895689 2.562384 17 C 5.449968 3.631915 4.538968 12.153009 2.550188 18 C 1.380146 6.083400 7.830946 6.863177 4.398811 19 C 6.836026 4.971720 4.698940 14.188376 3.855027 20 C 6.787095 4.600595 4.975267 13.505615 3.841294 21 C 6.083262 2.198704 1.321112 12.468746 3.526668 22 C 2.314811 6.483280 7.928780 7.765424 4.756483 23 C 7.360227 5.165082 5.029910 14.439217 4.321658 24 C 2.458583 6.850409 8.760828 5.388365 5.516180 25 C 6.519629 1.322211 1.355001 12.063584 4.072533 26 C 3.738121 8.050656 9.872832 4.831491 6.807096 27 C 2.836737 6.661411 8.755127 4.834419 5.569660 28 C 4.875243 8.935560 10.846612 3.508631 7.909192 29 C 4.221008 7.702922 9.836920 3.510697 6.868967 30 C 5.067929 8.779914 10.830039 2.596129 7.935766 31 C 6.472270 9.935671 12.011091 1.157693 9.264842 32 H 3.327987 4.937063 5.916055 10.937984 2.141586 33 H 3.008473 2.718534 4.206162 9.440992 2.157512 34 H 3.970272 3.301659 3.915421 11.023434 2.200257 35 H 2.739542 5.327523 7.091280 9.251132 2.806107 36 H 4.027290 5.484963 6.791285 11.008434 2.765079 37 H 3.217707 6.406600 7.851177 10.085487 3.493784 38 H 3.787318 2.055985 4.156653 9.706719 1.936222 39 H 5.211058 3.592986 4.925134 11.439174 2.720076 40 H 7.578509 5.772208 5.175253 15.037597 4.716121 41 H 7.525457 5.219542 5.625376 13.909772 4.717131 42 H 6.380243 3.225978 2.153127 13.024823 3.915782 43 H 3.357114 7.312640 8.653660 7.729462 5.767028 44 H 7.255870 2.101735 2.149595 12.312949 4.911034 45 H 4.091229 8.449795 10.113365 5.636344 7.096436 46 H 2.460364 5.891703 8.049137 5.655991 4.780306 47 H 5.841303 9.895486 11.743917 3.485312 8.892975 48 H 4.856582 7.845531 10.043562 3.488452 7.200744 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861013 4.489590 17 C 3.542056 3.664406 1.395382 3.579564 4.885485 18 C 3.669599 4.402616 5.874947 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824134 20 C 4.716667 4.819876 2.436325 4.643604 6.140347 21 C 4.798556 2.529156 3.432014 6.006004 5.385180 22 C 3.914222 4.490113 6.155122 4.777225 2.434981 23 C 5.055257 5.077693 2.789881 5.174562 6.508718 24 C 4.936171 5.543188 7.011897 5.306604 3.583483 25 C 5.598205 3.471860 4.012543 6.514085 6.175619 26 C 6.157455 6.692733 8.310460 6.564325 4.720318 27 C 5.215000 5.784323 7.011201 5.353046 4.121107 28 C 7.350314 7.827060 9.413143 7.635957 5.970095 29 C 6.577815 7.063581 8.284026 6.618849 5.506842 30 C 7.530645 7.988492 9.401571 7.659506 6.298418 31 C 8.914324 9.324817 10.709419 8.971037 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634325 34 H 2.720604 1.090055 2.898664 4.204883 3.016952 35 H 2.157481 4.159945 3.523221 1.090374 2.728725 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724396 38 H 3.225215 2.442729 2.695301 3.756875 3.746366 39 H 3.722610 3.918789 2.131554 3.558780 4.902928 40 H 5.163317 5.044050 3.425830 5.671128 6.474744 41 H 5.596468 5.740630 3.423493 5.335343 6.995430 42 H 4.941306 2.862469 3.749862 6.234156 5.516854 43 H 4.949646 5.348138 7.151087 5.826768 3.494799 44 H 6.458200 4.454804 4.800437 7.240784 7.035367 45 H 6.334825 6.870453 8.579533 6.860235 4.840760 46 H 4.564559 5.169169 6.155734 4.606649 3.715719 47 H 8.289907 8.739016 10.402947 8.606375 6.867290 48 H 7.048066 7.497448 8.533748 6.958092 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395267 4.195144 6.845474 4.125617 4.815663 22 C 6.639808 7.243175 1.368150 7.994421 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743325 1.475005 9.248445 9.114736 25 C 4.528074 4.168436 7.366845 5.127895 4.802074 26 C 9.115714 9.104485 2.508685 10.478134 10.471450 27 C 8.083080 7.509228 2.482378 9.381944 8.883227 28 C 10.309378 10.096721 3.779164 11.663761 11.475752 29 C 9.405348 8.679562 3.761819 10.686183 10.041444 30 C 10.439411 9.907369 4.267072 11.758590 11.281677 31 C 11.792807 11.132542 5.705491 13.096804 12.495907 32 H 2.764084 3.831337 4.316127 3.979551 4.794494 33 H 4.122070 4.472018 3.633004 5.449173 5.724042 34 H 2.942730 4.213630 4.649261 4.232335 5.214209 35 H 4.573040 3.784624 4.058824 5.593235 4.949806 36 H 3.411239 2.946140 5.332219 4.186748 3.798866 37 H 4.591620 4.581282 4.295045 5.548309 5.534789 38 H 3.968099 2.869797 4.905276 5.021221 4.183400 39 H 3.353201 1.083702 6.545968 3.872586 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325610 4.698809 7.067320 3.990333 5.210515 43 H 7.553864 8.277741 2.212282 8.899486 9.537671 44 H 5.402881 4.689234 8.110832 5.874911 5.206815 45 H 9.241438 9.497650 2.735818 10.606284 10.838649 46 H 7.310398 6.540980 2.668080 8.565029 7.904681 47 H 11.247516 11.131483 4.656820 12.610481 12.508956 48 H 9.743484 8.762303 4.632232 10.969234 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762112 8.816985 0.000000 24 C 7.901845 2.538138 9.764025 0.000000 25 C 2.088854 7.688335 5.225831 8.135781 0.000000 26 C 8.987665 3.027551 11.067962 1.400712 9.302613 27 C 8.057212 3.765479 9.706733 1.400391 7.941304 28 C 10.057422 4.409038 12.169334 2.421374 10.168828 29 C 9.232979 4.947558 10.940977 2.420740 8.935981 30 C 10.168128 5.206441 12.112119 2.792237 10.002135 31 C 11.427096 6.620812 13.389054 4.230673 11.116508 32 H 4.774403 4.233342 4.826706 5.696608 5.926571 33 H 3.249124 3.803891 6.104296 4.655690 3.886931 34 H 2.645452 4.416699 5.193216 5.935341 4.133626 35 H 6.318068 4.859672 5.718609 4.846713 6.505313 36 H 5.991699 5.799785 4.319034 6.367231 6.458169 37 H 6.878988 4.684606 5.937452 5.333845 7.534819 38 H 3.772112 5.614033 5.071898 5.602341 3.255205 39 H 4.692591 7.214052 3.374032 7.352011 4.258938 40 H 4.573320 8.508901 2.162246 9.975551 5.821599 41 H 5.656087 9.385067 2.140269 9.782906 5.322698 42 H 1.081180 6.835806 4.883557 8.238883 3.149780 43 H 7.533687 1.079755 9.785983 2.942348 8.472281 44 H 3.132769 8.540836 5.760223 8.750985 1.080327 45 H 9.139672 2.733136 11.313745 2.160954 9.677072 46 H 7.408295 4.024971 8.793181 2.145000 7.176524 47 H 10.934919 5.075456 13.165322 3.406412 11.108152 48 H 9.558143 5.889544 11.092594 3.405886 9.034336 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076331 7.524016 8.389055 33 H 5.762471 4.920419 6.855387 6.162409 7.026965 34 H 6.969733 6.395009 8.198081 7.714324 8.525840 35 H 6.166428 4.641386 7.104270 5.823561 6.957313 36 H 7.644627 6.332835 8.698397 7.566165 8.664109 37 H 6.465105 5.533114 7.557134 6.773175 7.691354 38 H 6.942763 5.234898 7.799465 6.320826 7.528892 39 H 8.742886 6.938961 9.627176 8.017316 9.304924 40 H 11.146989 10.216025 12.381077 11.547091 12.564307 41 H 11.163828 9.421956 12.094905 10.501549 11.793965 42 H 9.254959 8.556945 10.405176 9.788105 10.647087 43 H 2.921796 4.302918 4.252733 5.302088 5.281048 44 H 9.923976 8.412322 10.688782 9.297045 10.401700 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350941 3.339254 0.000000 34 H 9.903368 2.571710 1.783319 0.000000 35 H 8.205778 3.061775 4.243981 4.689973 0.000000 36 H 9.947365 2.508141 4.738791 4.530844 1.778305 37 H 9.003877 2.491091 4.902687 4.834320 1.775048 38 H 8.707041 4.038076 2.552166 3.501181 3.437443 39 H 10.461390 4.281570 4.512044 4.671560 3.441018 40 H 13.929013 4.518518 6.127573 4.698458 6.482432 41 H 12.944388 5.766873 6.579904 6.222661 5.499215 42 H 11.953231 4.682259 3.641793 2.538198 6.704512 43 H 6.623931 5.170864 4.620510 5.178660 5.922194 44 H 11.427138 6.866353 4.775777 5.185239 7.120092 45 H 4.588472 6.831238 5.977710 6.980195 6.623176 46 H 4.604583 5.578318 4.409395 5.890595 3.798559 47 H 2.671784 8.954803 7.755322 9.041927 8.119782 48 H 2.672732 8.058501 6.643909 8.252375 6.052163 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793308 0.000000 39 H 3.060515 4.610968 2.410149 0.000000 40 H 5.014061 6.223897 5.995098 4.955109 0.000000 41 H 4.447170 6.218915 4.745805 2.505543 4.295545 42 H 6.216403 6.996438 4.582060 5.353156 4.200750 43 H 6.845475 5.663105 6.591560 8.268995 9.347211 44 H 7.142481 8.295393 3.773779 4.623091 6.596862 45 H 7.947881 6.665325 7.468876 9.248052 11.187222 46 H 5.510912 4.938959 4.308303 5.914414 9.450794 47 H 9.680900 8.464130 8.836011 10.687831 13.290754 48 H 7.818597 7.195831 6.408977 7.994762 11.886849 41 42 43 44 45 41 H 0.000000 42 H 6.136549 0.000000 43 H 10.426696 7.484596 0.000000 44 H 5.529356 4.165666 9.327972 0.000000 45 H 11.602002 9.284549 2.275485 10.377741 0.000000 46 H 8.398306 7.975455 4.768200 7.616711 4.293026 47 H 13.148803 11.235969 4.712163 11.638192 2.464150 48 H 10.446143 10.204582 6.321611 9.280100 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230059776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3173 628. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000002970 -0.000001723 2 9 0.000000058 -0.000002319 -0.000001034 3 9 0.000000082 0.000001211 -0.000001059 4 8 -0.000000006 0.000001404 0.000000488 5 7 -0.000000107 -0.000000764 0.000002503 6 7 0.000000028 -0.000000097 -0.000001122 7 7 -0.000000139 0.000000098 0.000003489 8 7 -0.000000503 -0.000001250 0.000004207 9 7 -0.000000040 0.000002657 0.000001119 10 6 -0.000000072 0.000000047 -0.000000141 11 6 0.000000143 -0.000000399 -0.000001667 12 6 -0.000000176 -0.000001229 0.000001082 13 6 0.000000045 0.000000303 -0.000000255 14 6 0.000000212 0.000001034 -0.000002818 15 6 0.000000009 -0.000001143 -0.000001465 16 6 -0.000000018 -0.000000898 -0.000000871 17 6 0.000000127 0.000001818 -0.000000056 18 6 0.000000092 -0.000000983 -0.000000992 19 6 0.000000227 -0.000000576 -0.000000904 20 6 0.000000016 0.000002136 -0.000000455 21 6 -0.000000155 -0.000002142 0.000002916 22 6 0.000000065 -0.000002758 -0.000001282 23 6 -0.000000047 0.000000894 -0.000000886 24 6 0.000000031 -0.000000314 -0.000000547 25 6 -0.000000142 0.000000119 0.000004260 26 6 -0.000000049 -0.000001119 -0.000000612 27 6 0.000000008 0.000001216 0.000000116 28 6 0.000000100 -0.000000307 -0.000000115 29 6 -0.000000118 0.000002042 0.000000313 30 6 -0.000000137 0.000001195 0.000000390 31 6 0.000000134 0.000002053 0.000000735 32 1 0.000000128 -0.000001373 -0.000002233 33 1 -0.000000147 -0.000001389 0.000001421 34 1 -0.000000008 -0.000002438 0.000000549 35 1 0.000000128 0.000001899 -0.000002285 36 1 0.000000185 0.000001445 -0.000003008 37 1 0.000000246 0.000000644 -0.000003921 38 1 -0.000000053 0.000001456 0.000001525 39 1 -0.000000022 0.000002764 0.000000082 40 1 0.000000046 -0.000001551 -0.000001392 41 1 0.000000021 0.000003315 -0.000000315 42 1 -0.000000157 -0.000003014 0.000002428 43 1 0.000000069 -0.000003623 -0.000001182 44 1 -0.000000311 0.000001009 0.000005165 45 1 0.000000043 -0.000002254 -0.000001076 46 1 0.000000002 0.000001839 0.000000079 47 1 0.000000017 -0.000000899 -0.000000312 48 1 0.000000005 0.000003212 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000058 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= 1.36D-11 DEPred=-2.14D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00293 0.00376 0.00584 0.00600 Eigenvalues --- 0.00871 0.00940 0.01165 0.01455 0.01506 Eigenvalues --- 0.01692 0.01817 0.01944 0.02096 0.02111 Eigenvalues --- 0.02145 0.02155 0.02181 0.02188 0.02197 Eigenvalues --- 0.02202 0.02211 0.02212 0.02228 0.02245 Eigenvalues --- 0.02272 0.02280 0.02281 0.02316 0.02464 Eigenvalues --- 0.02513 0.02596 0.02851 0.03548 0.03984 Eigenvalues --- 0.04877 0.05003 0.05158 0.05527 0.05615 Eigenvalues --- 0.05647 0.05761 0.05938 0.06658 0.07092 Eigenvalues --- 0.07518 0.08222 0.08345 0.09320 0.12344 Eigenvalues --- 0.13685 0.14602 0.15688 0.15917 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16032 0.16075 0.16097 0.16210 0.17111 Eigenvalues --- 0.17827 0.19454 0.20891 0.21536 0.22187 Eigenvalues --- 0.22395 0.22707 0.23517 0.24001 0.24141 Eigenvalues --- 0.24243 0.24541 0.24685 0.24874 0.25025 Eigenvalues --- 0.25180 0.25776 0.26003 0.26938 0.27589 Eigenvalues --- 0.28186 0.28584 0.29413 0.30540 0.31551 Eigenvalues --- 0.32590 0.33407 0.34091 0.34119 0.34448 Eigenvalues --- 0.34517 0.34574 0.34635 0.34860 0.35240 Eigenvalues --- 0.35347 0.35474 0.35496 0.35531 0.35608 Eigenvalues --- 0.35623 0.35711 0.35909 0.36105 0.36257 Eigenvalues --- 0.37149 0.39406 0.40959 0.42075 0.42522 Eigenvalues --- 0.43024 0.43284 0.44493 0.45910 0.46391 Eigenvalues --- 0.46639 0.46821 0.47431 0.47497 0.47567 Eigenvalues --- 0.48023 0.48683 0.49635 0.50333 0.52337 Eigenvalues --- 0.52943 0.53626 0.54389 0.56926 0.60724 Eigenvalues --- 0.63556 0.65455 1.29166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.55247181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06892502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21765 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D3 -0.00669 0.00000 0.00000 0.00001 0.00001 -0.00668 D4 3.12562 0.00000 0.00000 0.00001 0.00001 3.12563 D5 -2.88317 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80422 0.00000 0.00000 0.00001 0.00001 -0.80421 D7 1.31948 -0.00000 0.00000 0.00001 0.00001 1.31949 D8 3.02901 -0.00000 0.00000 -0.00002 -0.00002 3.02899 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00001 -0.00001 -1.02199 D11 1.05302 -0.00000 0.00000 -0.00001 -0.00001 1.05301 D12 3.12429 0.00000 0.00000 -0.00001 -0.00001 3.12428 D13 1.96280 -0.00000 0.00000 -0.00004 -0.00004 1.96277 D14 -2.24538 -0.00000 0.00000 -0.00004 -0.00004 -2.24542 D15 -0.17411 -0.00000 0.00000 -0.00004 -0.00004 -0.17414 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02109 D17 3.12594 -0.00000 0.00000 -0.00000 -0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00002 0.00002 -3.01884 D19 0.12816 0.00000 0.00000 0.00002 0.00002 0.12819 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00117 D23 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 0.00001 0.00001 -0.91055 D31 1.23834 -0.00000 0.00000 0.00001 0.00001 1.23835 D32 -2.99445 0.00000 0.00000 0.00001 0.00001 -2.99445 D33 -2.97653 -0.00000 0.00000 0.00000 0.00000 -2.97652 D34 -0.82762 -0.00000 0.00000 0.00000 0.00000 -0.82762 D35 1.22276 -0.00000 0.00000 0.00000 0.00000 1.22277 D36 1.18330 0.00000 0.00000 0.00001 0.00001 1.18331 D37 -2.95098 -0.00000 0.00000 0.00001 0.00001 -2.95097 D38 -0.90059 0.00000 0.00000 0.00001 0.00001 -0.90059 D39 1.29234 0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89808 -0.00000 0.00000 -0.00000 -0.00000 -2.89808 D42 -2.94350 0.00000 0.00000 -0.00000 -0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85074 -0.00000 0.00000 -0.00000 -0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 -0.00000 -0.00000 -0.83197 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91252 D47 1.26080 -0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 -0.00001 -0.00001 0.10900 D50 1.18990 0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 0.00000 0.00000 -0.00001 -0.00001 -1.94831 D52 -0.92877 0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21621 -0.00000 0.00000 -0.00000 -0.00000 2.21621 D54 1.10973 -0.00000 0.00000 0.00001 0.00001 1.10974 D55 -0.99054 -0.00000 0.00000 0.00001 0.00001 -0.99053 D56 -3.08498 -0.00000 0.00000 0.00001 0.00001 -3.08497 D57 -1.05509 0.00000 0.00000 0.00001 0.00001 -1.05508 D58 3.12783 0.00000 0.00000 0.00001 0.00001 3.12783 D59 1.03338 0.00000 0.00000 0.00001 0.00001 1.03339 D60 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12393 D61 1.05897 -0.00000 0.00000 0.00001 0.00001 1.05898 D62 -1.03547 0.00000 0.00000 0.00001 0.00001 -1.03546 D63 1.86268 0.00000 0.00000 0.00003 0.00003 1.86271 D64 -1.27728 0.00000 0.00000 0.00004 0.00004 -1.27724 D65 -2.26063 0.00000 0.00000 0.00004 0.00004 -2.26059 D66 0.88260 0.00000 0.00000 0.00004 0.00004 0.88264 D67 -0.17239 0.00000 0.00000 0.00003 0.00003 -0.17236 D68 2.97084 0.00000 0.00000 0.00004 0.00004 2.97087 D69 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00001 -0.00001 -3.14104 D71 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D72 -0.00269 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 -0.00001 -0.00001 0.00596 D86 -3.12539 -0.00000 0.00000 -0.00001 -0.00001 -3.12540 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D88 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D89 -2.95282 -0.00000 0.00000 -0.00008 -0.00008 -2.95290 D90 0.18910 -0.00000 0.00000 -0.00007 -0.00007 0.18903 D91 0.19844 -0.00000 0.00000 -0.00008 -0.00008 0.19835 D92 -2.94282 -0.00000 0.00000 -0.00008 -0.00008 -2.94290 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 -0.00001 -0.00001 0.02354 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.123326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570382 2.611258 2 9 0 -3.549729 -0.898605 1.750520 3 9 0 -6.946896 -0.978982 -1.466010 4 8 0 -0.786282 0.289454 -1.237581 5 7 0 -2.181851 2.002420 0.774025 6 7 0 1.563617 -1.046320 0.241180 7 7 0 -1.975545 2.737070 -0.338057 8 7 0 -3.800759 3.472926 0.762403 9 7 0 8.679430 0.814026 -1.719914 10 6 0 -1.504194 -0.187935 -0.127185 11 6 0 -0.870568 -1.549423 0.280147 12 6 0 -1.370771 0.828609 1.032139 13 6 0 -2.977451 -0.400218 -0.488843 14 6 0 -0.778659 -2.495206 -0.919893 15 6 0 0.492550 -1.364338 0.895612 16 6 0 -3.933672 -0.750481 0.461874 17 6 0 -3.426313 -0.253474 -1.801886 18 6 0 2.660448 -0.940717 1.072210 19 6 0 -5.271358 -0.950427 0.169980 20 6 0 -4.760433 -0.446036 -2.148530 21 6 0 -3.280079 2.444258 1.407439 22 6 0 2.403996 -1.186082 2.393522 23 6 0 -5.659045 -0.791039 -1.151982 24 6 0 3.964005 -0.574789 0.486996 25 6 0 -2.969787 3.607832 -0.299348 26 6 0 5.149465 -0.668189 1.227235 27 6 0 4.019595 -0.123485 -0.837516 28 6 0 6.364266 -0.309920 0.664882 29 6 0 5.230581 0.235724 -1.410065 30 6 0 6.406761 0.144807 -0.658308 31 6 0 7.665750 0.515589 -1.247007 32 1 0 -1.528082 -1.982005 1.042060 33 1 0 -0.323273 1.131685 1.105245 34 1 0 -1.695424 0.405586 1.982861 35 1 0 -0.109866 -2.072074 -1.669954 36 1 0 -1.764823 -2.646825 -1.364754 37 1 0 -0.385524 -3.463441 -0.602757 38 1 0 -1.011291 1.229654 -1.350477 39 1 0 -2.700307 0.009843 -2.562141 40 1 0 -5.980349 -1.217442 0.943310 41 1 0 -5.107061 -0.333094 -3.168501 42 1 0 -3.647005 1.993287 2.318998 43 1 0 3.081739 -1.154335 3.233478 44 1 0 -3.091890 4.364679 -1.060519 45 1 0 5.129092 -1.036016 2.247554 46 1 0 3.099792 -0.057699 -1.406883 47 1 0 7.281009 -0.385143 1.238768 48 1 0 5.272537 0.587490 -2.434805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540722 4.239915 6.293988 0.000000 5 N 4.970742 3.352698 6.050800 2.988047 0.000000 6 N 2.561568 5.333501 8.680314 3.081079 4.858730 7 N 5.886880 4.478654 6.308380 2.866063 1.348703 8 N 7.037006 4.488839 5.889269 4.818869 2.187096 9 N 9.348562 12.826900 15.730906 9.492498 11.207115 10 C 3.803977 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347931 2.385806 3.818241 12 C 3.567399 2.871794 6.371916 2.404984 1.449933 13 C 4.983818 2.364454 4.128719 2.416087 2.828513 14 C 3.955583 4.166422 6.375290 2.802734 5.006690 15 C 1.746355 4.157859 7.814801 2.986797 4.301425 16 C 5.213869 1.352761 3.584477 3.725007 3.277923 17 C 6.213860 3.612619 3.610218 2.753721 3.643221 18 C 2.536359 6.247254 9.937057 4.327633 5.674401 19 C 6.522561 2.337691 2.341945 4.861527 4.316160 20 C 7.364259 4.107702 2.351699 4.143024 4.602754 21 C 5.811180 3.371223 5.781075 4.225912 1.342587 22 C 1.716544 5.995243 10.118204 5.053710 5.815436 23 C 7.468895 3.589611 1.338842 4.991855 4.858374 24 C 3.982971 7.626110 11.091680 5.127017 6.670527 25 C 7.006216 4.984604 6.182020 4.081619 2.085743 26 C 4.703887 8.717964 12.396456 6.498114 7.815736 27 C 4.970801 8.037002 11.017749 4.840147 6.750886 28 C 6.078688 9.990619 13.497236 7.423540 8.854092 29 C 6.288976 9.400524 12.238038 6.019574 7.926891 30 C 6.759039 10.296740 13.425179 7.217779 8.903176 31 C 8.193336 11.694960 14.690511 8.455061 10.162208 32 H 2.792824 2.400569 6.054752 3.302508 4.046591 33 H 3.272765 3.866326 7.412062 2.532305 2.078990 34 H 3.202536 2.278891 6.433483 3.348324 2.061013 35 H 4.394508 4.990925 6.926863 2.494254 5.183402 36 H 4.823680 3.993382 5.444799 3.097653 5.134566 37 H 3.897720 4.704093 7.068899 3.827248 5.915906 38 H 5.159554 4.537548 6.334258 0.973320 2.545758 39 H 6.413506 4.488413 4.495865 2.344383 3.920352 40 H 6.938325 2.580922 2.606894 5.831412 4.982445 41 H 8.317817 5.190555 2.588560 4.773379 5.436450 42 H 5.663663 2.948842 5.835234 4.871965 2.129250 43 H 2.453450 6.800068 11.076527 6.085761 6.612064 44 H 7.964330 5.984456 6.601531 4.685577 3.126338 45 H 4.431238 8.694128 12.634211 6.992473 8.053152 46 H 4.896684 7.408944 10.089014 3.905220 6.074224 47 H 6.782671 10.854972 14.494887 8.465729 9.770473 48 H 7.114455 9.877136 12.357465 6.183159 8.238113 6 7 8 9 10 6 N 0.000000 7 N 5.212986 0.000000 8 N 7.033618 2.254751 0.000000 9 N 7.611936 10.914950 12.999491 0.000000 10 C 3.206864 2.970235 4.412197 10.356008 0.000000 11 C 2.485937 4.469583 5.834602 10.039352 1.555972 12 C 3.570939 2.425987 3.601390 10.420199 1.547643 13 C 4.644532 3.296836 4.152673 11.784430 1.531779 14 C 2.988916 5.398869 6.897957 10.052189 2.545248 15 C 1.294837 4.943176 6.469109 8.866299 2.533184 16 C 5.509665 4.078868 4.236171 12.895667 2.562384 17 C 5.449965 3.631924 4.538925 12.152996 2.550188 18 C 1.380146 6.083372 7.830928 6.863179 4.398804 19 C 6.836019 4.971732 4.698902 14.188358 3.855027 20 C 6.787095 4.600606 4.975214 13.505606 3.841294 21 C 6.083229 2.198705 1.321112 12.468674 3.526653 22 C 2.314810 6.483288 7.928801 7.765427 4.756491 23 C 7.360225 5.165094 5.029859 14.439205 4.321659 24 C 2.458583 6.850357 8.760788 5.388366 5.516165 25 C 6.519590 1.322211 1.355002 12.063483 4.072525 26 C 3.738127 8.050572 9.872761 4.831491 6.807075 27 C 2.836730 6.661377 8.755104 4.834420 5.569646 28 C 4.875248 8.935463 10.846528 3.508631 7.909166 29 C 4.221004 7.702869 9.836879 3.510698 6.868949 30 C 5.067929 8.779832 10.829970 2.596129 7.935742 31 C 6.472270 9.935580 12.011011 1.157693 9.264816 32 H 3.327990 4.937066 5.916041 10.937988 2.141586 33 H 3.008432 2.718527 4.206170 9.440926 2.157512 34 H 3.970243 3.301658 3.915422 11.023382 2.200257 35 H 2.739552 5.327530 7.091268 9.251151 2.806112 36 H 4.027301 5.484965 6.791258 11.008454 2.765076 37 H 3.217740 6.406604 7.851157 10.085542 3.493784 38 H 3.787292 2.055987 4.156641 9.706663 1.936222 39 H 5.211059 3.592993 4.925092 11.439164 2.720076 40 H 7.578502 5.772220 5.175219 15.037578 4.716123 41 H 7.525460 5.219550 5.625319 13.909767 4.717131 42 H 6.380213 3.225978 2.153128 13.024763 3.915761 43 H 3.357114 7.312662 8.653701 7.729469 5.767041 44 H 7.255830 2.101734 2.149596 12.312835 4.911027 45 H 4.091242 8.449701 10.113282 5.636343 7.096415 46 H 2.460348 5.891704 8.049144 5.655993 4.780300 47 H 5.841311 9.895372 11.743816 3.485310 8.892947 48 H 4.856575 7.845492 10.043535 3.488453 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899843 3.067485 0.000000 15 C 1.507031 2.880906 3.858387 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861017 4.489586 17 C 3.542058 3.664404 1.395382 3.579573 4.885489 18 C 3.669600 4.402596 5.874941 4.267596 2.215948 19 C 4.442735 4.372970 2.449243 4.874270 5.824131 20 C 4.716671 4.819874 2.436326 4.643616 6.140351 21 C 4.798543 2.529155 3.431983 6.005987 5.385173 22 C 3.914222 4.490123 6.155126 4.777219 2.434981 23 C 5.055260 5.077690 2.789882 5.174574 6.508720 24 C 4.936172 5.543153 7.011886 5.306619 3.583484 25 C 5.598198 3.471857 4.012535 6.514077 6.175612 26 C 6.157462 6.692678 8.310445 6.564359 4.720324 27 C 5.214993 5.784301 7.011191 5.353044 4.121104 28 C 7.350320 7.827000 9.413125 7.635992 5.970099 29 C 6.577810 7.063549 8.284012 6.618853 5.506840 30 C 7.530645 7.988442 9.401553 7.659527 6.298419 31 C 8.914325 9.324763 10.709399 8.971061 7.718791 32 H 1.095429 2.815031 2.635600 2.162006 2.117997 33 H 2.858086 1.092910 3.454346 4.178863 2.634320 34 H 2.720603 1.090055 2.898661 4.204882 3.016947 35 H 2.157481 4.159946 3.523233 1.090374 2.728722 36 H 2.170181 4.240167 2.699061 1.092432 3.442348 37 H 2.162926 4.697370 4.014274 1.092066 2.724400 38 H 3.225214 2.442729 2.695307 3.756874 3.746365 39 H 3.722614 3.918788 2.131554 3.558789 4.902935 40 H 5.163319 5.044049 3.425831 5.671136 6.474741 41 H 5.596472 5.740627 3.423494 5.335356 6.995436 42 H 4.941286 2.862467 3.749819 6.234131 5.516846 43 H 4.949645 5.348159 7.151094 5.826757 3.494799 44 H 6.458193 4.454801 4.800432 7.240776 7.035360 45 H 6.334840 6.870392 8.579519 6.860283 4.840771 46 H 4.564544 5.169169 6.155729 4.606624 3.715710 47 H 8.289916 8.738947 10.402926 8.606418 6.867296 48 H 7.048056 7.497425 8.533735 6.958085 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372559 0.000000 18 C 6.625037 6.766195 0.000000 19 C 1.383686 2.788940 7.982962 0.000000 20 C 2.755073 1.391804 8.104774 2.427126 0.000000 21 C 3.395237 4.195105 6.845458 4.125577 4.815616 22 C 6.639807 7.243183 1.368150 7.994419 8.515100 23 C 2.362857 2.386722 8.612979 1.386827 1.385510 24 C 7.899671 7.743322 1.475005 9.248435 9.114735 25 C 4.528071 4.168419 7.366820 5.127887 4.802055 26 C 9.115696 9.104479 2.508686 10.478120 10.471448 27 C 8.083068 7.509225 2.482378 9.381934 8.883225 28 C 10.309357 10.096711 3.779165 11.663745 11.475746 29 C 9.405333 8.679554 3.761820 10.686170 10.041438 30 C 10.439391 9.907358 4.267073 11.758574 11.281669 31 C 11.792785 11.132529 5.705492 13.096787 12.495898 32 H 2.764079 3.831335 4.316129 3.979548 4.794493 33 H 4.122069 4.472017 3.632979 5.449171 5.724041 34 H 2.942727 4.213626 4.649241 4.232330 5.214204 35 H 4.573050 3.784645 4.058826 5.593251 4.949829 36 H 3.411246 2.946144 5.332225 4.186761 3.798876 37 H 4.591616 4.581287 4.295067 5.548309 5.534796 38 H 3.968106 2.869803 4.905263 5.021227 4.183406 39 H 3.353201 1.083702 6.545974 3.872585 2.150121 40 H 2.153769 3.871490 8.646189 1.082591 3.412145 41 H 3.838057 2.167692 8.870572 3.399051 1.083166 42 H 3.325560 4.698757 7.067307 3.990270 5.210453 43 H 7.553865 8.277752 2.212283 8.899485 9.537681 44 H 5.402882 4.689221 8.110805 5.874909 5.206801 45 H 9.241421 9.497647 2.735821 10.606272 10.838650 46 H 7.310391 6.540979 2.668079 8.565023 7.904681 47 H 11.247493 11.131472 4.656821 12.610463 12.508949 48 H 9.743470 8.762295 4.632233 10.969222 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816188 0.000000 23 C 4.762065 8.816988 0.000000 24 C 7.901810 2.538139 9.764021 0.000000 25 C 2.088854 7.688349 5.225816 8.135732 0.000000 26 C 8.987603 3.027547 11.067956 1.400712 9.302530 27 C 8.057193 3.765485 9.706729 1.400391 7.941273 28 C 10.057349 4.409036 12.169326 2.421374 10.168731 29 C 9.232945 4.947564 10.940969 2.420741 8.935930 30 C 10.168070 5.206444 12.112109 2.792238 10.002052 31 C 11.427029 6.620815 13.389042 4.230674 11.116415 32 H 4.774390 4.233341 4.826705 5.696611 5.926565 33 H 3.249134 3.803905 6.104294 4.655645 3.886931 34 H 2.645453 4.416706 5.193211 5.935308 4.133626 35 H 6.318057 4.859662 5.718631 4.846723 6.505309 36 H 5.991676 5.799781 4.319049 6.367243 6.458155 37 H 6.878970 4.684599 5.937458 5.333880 7.534811 38 H 3.772103 5.614044 5.071905 5.602312 3.255197 39 H 4.692555 7.214065 3.374032 7.352012 4.258917 40 H 4.573283 8.508897 2.162246 9.975541 5.821594 41 H 5.656038 9.385076 2.140268 9.782909 5.322675 42 H 1.081180 6.835828 4.883490 8.238854 3.149781 43 H 7.533725 1.079755 9.785987 2.942352 8.472312 44 H 3.132770 8.540849 5.760214 8.750931 1.080327 45 H 9.139598 2.733126 11.313742 2.160954 9.676977 46 H 7.408302 4.024979 8.793178 2.144999 7.176527 47 H 10.934831 5.075452 13.165312 3.406412 11.108037 48 H 9.558120 5.889552 11.092586 3.405887 9.034299 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408870 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456616 1.438436 32 H 6.808086 6.145211 8.076341 7.524012 8.389059 33 H 5.762402 4.920393 6.855313 6.162371 7.026905 34 H 6.969682 6.394989 8.198025 7.714294 8.525794 35 H 6.166454 4.641379 7.104297 5.823559 6.957328 36 H 7.644657 6.332828 8.698427 7.566162 8.664124 37 H 6.465169 5.533126 7.557200 6.773197 7.691402 38 H 6.942717 5.234876 7.799411 6.320792 7.528843 39 H 8.742884 6.938961 9.627170 8.017311 9.304916 40 H 11.146975 10.216015 12.381060 11.547078 12.564290 41 H 11.163830 9.421957 12.094904 10.501547 11.793962 42 H 9.254906 8.556930 10.405115 9.788078 10.647039 43 H 2.921787 4.302931 4.252730 5.302102 5.281055 44 H 9.923885 8.412286 10.688675 9.296987 10.401608 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150286 3.875080 1.084168 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798180 0.000000 33 H 8.350877 3.339255 0.000000 34 H 9.903318 2.571712 1.783319 0.000000 35 H 8.205795 3.061775 4.243977 4.689973 0.000000 36 H 9.947383 2.508144 4.738787 4.530845 1.778305 37 H 9.003929 2.491086 4.902685 4.834317 1.775048 38 H 8.706988 4.038077 2.552164 3.501181 3.437447 39 H 10.461381 4.281570 4.512044 4.671557 3.441041 40 H 13.928995 4.518517 6.127572 4.698454 6.482447 41 H 12.944384 5.766873 6.579902 6.222656 5.499241 42 H 11.953175 4.682238 3.641806 2.538198 6.704495 43 H 6.623938 5.170860 4.620537 5.178676 5.922181 44 H 11.427033 6.866348 4.775775 5.185238 7.120089 45 H 4.588471 6.831257 5.977631 6.980136 6.623214 46 H 4.604583 5.578305 4.409398 5.890593 3.798528 47 H 2.671782 8.954817 7.755236 9.041862 8.119817 48 H 2.672733 8.058493 6.643884 8.252354 6.052152 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949064 4.793309 0.000000 39 H 3.060515 4.610977 2.410154 0.000000 40 H 5.014076 6.223897 5.995105 4.955108 0.000000 41 H 4.447180 6.218925 4.745811 2.505542 4.295544 42 H 6.216372 6.996412 4.582049 5.353112 4.200690 43 H 6.845468 5.663089 6.591582 8.269012 9.347208 44 H 7.142468 8.295385 3.773771 4.623072 6.596863 45 H 7.947926 6.665407 7.468828 9.248052 11.187209 46 H 5.510883 4.938940 4.308302 5.914417 9.450787 47 H 9.680941 8.464211 8.835949 10.687824 13.290735 48 H 7.818583 7.195839 6.408950 7.994756 11.886837 41 42 43 44 45 41 H 0.000000 42 H 6.136486 0.000000 43 H 10.426707 7.484637 0.000000 44 H 5.529337 4.165668 9.328002 0.000000 45 H 11.602007 9.284485 2.275456 10.377639 0.000000 46 H 8.398308 7.975462 4.768216 7.616713 4.293026 47 H 13.148802 11.235894 4.712154 11.638065 2.464149 48 H 10.446140 10.204565 6.321628 9.280057 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619755 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2247184899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000001 -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 818 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2254 2119. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000068 -0.000003342 -0.000001613 2 9 -0.000000039 -0.000002444 -0.000000658 3 9 -0.000000089 0.000001116 -0.000001147 4 8 -0.000000171 0.000001353 0.000000414 5 7 -0.000000350 -0.000001550 0.000002446 6 7 0.000000252 -0.000000482 -0.000001052 7 7 -0.000000167 0.000000519 0.000003197 8 7 -0.000000054 -0.000001225 0.000004047 9 7 -0.000000131 0.000002574 0.000001144 10 6 0.000000133 -0.000000341 0.000000164 11 6 -0.000000066 -0.000000334 -0.000001848 12 6 0.000000143 -0.000001664 0.000001094 13 6 -0.000000041 0.000000464 -0.000000836 14 6 0.000000089 0.000001006 -0.000002738 15 6 0.000000445 -0.000000631 -0.000001515 16 6 0.000000334 -0.000000667 -0.000000703 17 6 -0.000000051 0.000001868 -0.000000315 18 6 -0.000000056 -0.000001434 -0.000001109 19 6 -0.000000533 -0.000000709 -0.000001397 20 6 0.000000040 0.000002202 -0.000000454 21 6 0.000000034 -0.000001589 0.000002977 22 6 0.000000012 -0.000002278 -0.000001124 23 6 0.000000533 0.000000954 -0.000000516 24 6 -0.000000061 -0.000000159 -0.000000523 25 6 -0.000000592 0.000000175 0.000004331 26 6 0.000000108 -0.000001019 -0.000000697 27 6 -0.000000083 0.000001279 -0.000000051 28 6 -0.000000142 -0.000000348 -0.000000368 29 6 0.000000128 0.000001989 0.000000644 30 6 0.000000166 0.000001199 0.000000344 31 6 -0.000000178 0.000002038 0.000000816 32 1 0.000000180 -0.000001352 -0.000002197 33 1 -0.000000081 -0.000001205 0.000001436 34 1 -0.000000047 -0.000002540 0.000000678 35 1 0.000000240 0.000001973 -0.000002362 36 1 0.000000253 0.000001476 -0.000002901 37 1 0.000000302 0.000000659 -0.000003987 38 1 -0.000000158 0.000001542 0.000001657 39 1 0.000000061 0.000002778 0.000000148 40 1 0.000000170 -0.000001612 -0.000001204 41 1 0.000000098 0.000003310 -0.000000266 42 1 -0.000000217 -0.000002899 0.000002377 43 1 0.000000005 -0.000003452 -0.000001260 44 1 -0.000000409 0.000001006 0.000005343 45 1 0.000000102 -0.000002338 -0.000001055 46 1 0.000000013 0.000001880 0.000000050 47 1 0.000000052 -0.000001002 -0.000000214 48 1 -0.000000112 0.000003254 0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005343 RMS 0.000001494 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 0.000000113 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 17 72 DE= 1.36D-11 DEPred=-3.12D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00274 0.00380 0.00559 0.00587 Eigenvalues --- 0.00871 0.00910 0.01176 0.01458 0.01508 Eigenvalues --- 0.01711 0.01823 0.01943 0.02096 0.02114 Eigenvalues --- 0.02147 0.02156 0.02180 0.02187 0.02196 Eigenvalues --- 0.02203 0.02211 0.02217 0.02233 0.02254 Eigenvalues --- 0.02272 0.02276 0.02281 0.02331 0.02489 Eigenvalues --- 0.02517 0.02653 0.02854 0.03551 0.03983 Eigenvalues --- 0.04880 0.05111 0.05161 0.05526 0.05614 Eigenvalues --- 0.05653 0.05755 0.05932 0.06645 0.07156 Eigenvalues --- 0.07485 0.08261 0.08347 0.09325 0.12389 Eigenvalues --- 0.14032 0.14608 0.15699 0.15924 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16010 0.16012 Eigenvalues --- 0.16034 0.16074 0.16111 0.16260 0.17108 Eigenvalues --- 0.17824 0.19404 0.20899 0.21595 0.22184 Eigenvalues --- 0.22405 0.22741 0.23513 0.24009 0.24135 Eigenvalues --- 0.24358 0.24484 0.24706 0.24884 0.25029 Eigenvalues --- 0.25181 0.25827 0.26077 0.26928 0.27600 Eigenvalues --- 0.28188 0.28680 0.29410 0.30590 0.31567 Eigenvalues --- 0.32663 0.33389 0.33809 0.34139 0.34322 Eigenvalues --- 0.34513 0.34573 0.34600 0.34872 0.35241 Eigenvalues --- 0.35346 0.35475 0.35504 0.35545 0.35596 Eigenvalues --- 0.35626 0.35716 0.35906 0.36110 0.36267 Eigenvalues --- 0.37139 0.39451 0.40814 0.42089 0.42495 Eigenvalues --- 0.43054 0.43300 0.44519 0.45881 0.46432 Eigenvalues --- 0.46633 0.46820 0.47473 0.47536 0.47618 Eigenvalues --- 0.48135 0.48629 0.49627 0.50299 0.52415 Eigenvalues --- 0.52928 0.53636 0.54394 0.56945 0.60688 Eigenvalues --- 0.63604 0.65652 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.73449718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29857 0.70143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05990 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 0.00000 -0.00000 1.87716 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 -0.00000 0.00000 1.79098 A9 1.87125 0.00000 -0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 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 0.000034 0.000004 NO Predicted change in Energy=-5.585424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570323 2.611271 2 9 0 -3.549738 -0.898609 1.750517 3 9 0 -6.946885 -0.979016 -1.466034 4 8 0 -0.786283 0.289469 -1.237570 5 7 0 -2.181875 2.002423 0.774029 6 7 0 1.563624 -1.046317 0.241182 7 7 0 -1.975576 2.737074 -0.338054 8 7 0 -3.800789 3.472923 0.762409 9 7 0 8.679446 0.813970 -1.719931 10 6 0 -1.504196 -0.187927 -0.127178 11 6 0 -0.870562 -1.549410 0.280155 12 6 0 -1.370786 0.828619 1.032147 13 6 0 -2.977450 -0.400219 -0.488844 14 6 0 -0.778647 -2.495193 -0.919885 15 6 0 0.492554 -1.364316 0.895620 16 6 0 -3.933674 -0.750488 0.461869 17 6 0 -3.426306 -0.253479 -1.801889 18 6 0 2.660453 -0.940699 1.072213 19 6 0 -5.271357 -0.950446 0.169966 20 6 0 -4.760422 -0.446051 -2.148540 21 6 0 -3.280101 2.444259 1.407446 22 6 0 2.403996 -1.186028 2.393531 23 6 0 -5.659037 -0.791061 -1.151998 24 6 0 3.964012 -0.574786 0.486994 25 6 0 -2.969822 3.607831 -0.299345 26 6 0 5.149478 -0.668242 1.227217 27 6 0 4.019598 -0.123445 -0.837505 28 6 0 6.364282 -0.309988 0.664860 29 6 0 5.230586 0.235750 -1.410057 30 6 0 6.406773 0.144780 -0.658316 31 6 0 7.665764 0.515546 -1.247019 32 1 0 -1.528073 -1.981996 1.042069 33 1 0 -0.323291 1.131704 1.105256 34 1 0 -1.695438 0.405594 1.982868 35 1 0 -0.109861 -2.072054 -1.669947 36 1 0 -1.764811 -2.646822 -1.364742 37 1 0 -0.385500 -3.463423 -0.602749 38 1 0 -1.011302 1.229667 -1.350468 39 1 0 -2.700296 0.009843 -2.562141 40 1 0 -5.980349 -1.217466 0.943293 41 1 0 -5.107045 -0.333112 -3.168514 42 1 0 -3.647024 1.993290 2.319008 43 1 0 3.081737 -1.154255 3.233488 44 1 0 -3.091930 4.364676 -1.060516 45 1 0 5.129107 -1.036106 2.247522 46 1 0 3.099790 -0.057619 -1.406859 47 1 0 7.281030 -0.385255 1.238733 48 1 0 5.272540 0.587546 -2.434786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540706 4.239915 6.293986 0.000000 5 N 4.970720 3.352695 6.050800 2.988046 0.000000 6 N 2.561569 5.333514 8.680315 3.081086 4.858755 7 N 5.886858 4.478650 6.308373 2.866062 1.348703 8 N 7.036982 4.488839 5.889281 4.818874 2.187096 9 N 9.348561 12.826920 15.730908 9.492513 11.207165 10 C 3.803964 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347930 2.385806 3.818242 12 C 3.567377 2.871794 6.371917 2.404983 1.449933 13 C 4.983812 2.364454 4.128718 2.416087 2.828511 14 C 3.955593 4.166421 6.375282 2.802735 5.006689 15 C 1.746355 4.157867 7.814801 2.986793 4.301428 16 C 5.213868 1.352761 3.584477 3.725007 3.277920 17 C 6.213853 3.612619 3.610218 2.753719 3.643220 18 C 2.536359 6.247266 9.937057 4.327632 5.674418 19 C 6.522562 2.337691 2.341945 4.861527 4.316159 20 C 7.364255 4.107702 2.351698 4.143023 4.602754 21 C 5.811157 3.371227 5.781090 4.225916 1.342586 22 C 1.716544 5.995250 10.118205 5.053698 5.815429 23 C 7.468894 3.589610 1.338842 4.991853 4.858373 24 C 3.982971 7.626125 11.091681 5.127023 6.670556 25 C 7.006193 4.984600 6.182019 4.081621 2.085743 26 C 4.703887 8.717985 12.396458 6.498126 7.815789 27 C 4.970799 8.037013 11.017748 4.840148 6.750897 28 C 6.078688 9.990642 13.497239 7.423555 8.854150 29 C 6.288974 9.400537 12.238039 6.019581 7.926912 30 C 6.759037 10.296759 13.425181 7.217792 8.903220 31 C 8.193334 11.694979 14.690513 8.455075 10.162255 32 H 2.792827 2.400574 6.054756 3.302508 4.046591 33 H 3.272739 3.866328 7.412062 2.532303 2.078990 34 H 3.202517 2.278894 6.433487 3.348323 2.061013 35 H 4.394518 4.990922 6.926847 2.494251 5.183399 36 H 4.823687 3.993376 5.444789 3.097660 5.134566 37 H 3.897738 4.704097 7.068897 3.827248 5.915907 38 H 5.159536 4.537546 6.334254 0.973320 2.545757 39 H 6.413496 4.488413 4.495865 2.344382 3.920353 40 H 6.938327 2.580921 2.606896 5.831411 4.982444 41 H 8.317812 5.190555 2.588560 4.773378 5.436450 42 H 5.663643 2.948851 5.835257 4.871970 2.129250 43 H 2.453452 6.800075 11.076528 6.085744 6.612047 44 H 7.964308 5.984451 6.601527 4.685581 3.126338 45 H 4.431239 8.694151 12.634213 6.992486 8.053217 46 H 4.896682 7.408948 10.089011 3.905213 6.074210 47 H 6.782671 10.854998 14.494891 8.465747 9.770544 48 H 7.114452 9.877145 12.357464 6.183163 8.238123 6 7 8 9 10 6 N 0.000000 7 N 5.213011 0.000000 8 N 7.033643 2.254750 0.000000 9 N 7.611935 10.915008 12.999551 0.000000 10 C 3.206874 2.970235 4.412202 10.356024 0.000000 11 C 2.485937 4.469584 5.834606 10.039351 1.555972 12 C 3.570962 2.425988 3.601391 10.420236 1.547642 13 C 4.644538 3.296831 4.152680 11.784441 1.531779 14 C 2.988905 5.398868 6.897961 10.052172 2.545247 15 C 1.294837 4.943178 6.469113 8.866298 2.533184 16 C 5.509673 4.078861 4.236176 12.895680 2.562384 17 C 5.449966 3.631919 4.538936 12.153000 2.550188 18 C 1.380146 6.083389 7.830944 6.863178 4.398808 19 C 6.836024 4.971726 4.698910 14.188368 3.855027 20 C 6.787094 4.600599 4.975227 13.505607 3.841294 21 C 6.083253 2.198704 1.321112 12.468725 3.526657 22 C 2.314811 6.483281 7.928792 7.765425 4.756485 23 C 7.360226 5.165087 5.029871 14.439209 4.321658 24 C 2.458583 6.850388 8.760818 5.388365 5.516174 25 C 6.519616 1.322211 1.355001 12.063547 4.072527 26 C 3.738122 8.050630 9.872820 4.831491 6.807090 27 C 2.836735 6.661390 8.755115 4.834420 5.569652 28 C 4.875244 8.935527 10.846594 3.508631 7.909183 29 C 4.221007 7.702894 9.836902 3.510697 6.868958 30 C 5.067929 8.779882 10.830019 2.596129 7.935757 31 C 6.472270 9.935635 12.011067 1.157693 9.264831 32 H 3.327988 4.937065 5.916045 10.937985 2.141586 33 H 3.008462 2.718529 4.206167 9.440970 2.157512 34 H 3.970264 3.301659 3.915422 11.023417 2.200257 35 H 2.739544 5.327527 7.091268 9.251138 2.806109 36 H 4.027293 5.484965 6.791264 11.008440 2.765077 37 H 3.217718 6.406603 7.851162 10.085507 3.493784 38 H 3.787307 2.055986 4.156643 9.706694 1.936222 39 H 5.211056 3.592989 4.925103 11.439164 2.720076 40 H 7.578508 5.772214 5.175225 15.037590 4.716122 41 H 7.525457 5.219544 5.625333 13.909764 4.717131 42 H 6.380236 3.225978 2.153127 13.024810 3.915768 43 H 3.357114 7.312644 8.653680 7.729464 5.767031 44 H 7.255856 2.101734 2.149595 12.312906 4.911029 45 H 4.091232 8.449770 10.113355 5.636344 7.096430 46 H 2.460360 5.891688 8.049127 5.655992 4.780299 47 H 5.841305 9.895451 11.743898 3.485312 8.892967 48 H 4.856580 7.845504 10.043543 3.488452 7.200734 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530776 0.000000 14 C 1.530702 3.899844 3.067482 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861014 4.489590 17 C 3.542057 3.664404 1.395382 3.579568 4.885487 18 C 3.669599 4.402611 5.874944 4.267589 2.215947 19 C 4.442735 4.372972 2.449243 4.874265 5.824134 20 C 4.716670 4.819874 2.436325 4.643609 6.140349 21 C 4.798547 2.529155 3.431992 6.005991 5.385178 22 C 3.914222 4.490117 6.155124 4.777222 2.434981 23 C 5.055259 5.077691 2.789881 5.174567 6.508720 24 C 4.936171 5.543177 7.011892 5.306608 3.583483 25 C 5.598200 3.471859 4.012534 6.514078 6.175616 26 C 6.157456 6.692719 8.310455 6.564333 4.720319 27 C 5.214998 5.784312 7.011194 5.353048 4.121106 28 C 7.350316 7.827043 9.413137 7.635966 5.970096 29 C 6.577813 7.063566 8.284018 6.618852 5.506842 30 C 7.530645 7.988475 9.401563 7.659512 6.298418 31 C 8.914324 9.324798 10.709410 8.971045 7.718790 32 H 1.095428 2.815030 2.635604 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634325 34 H 2.720605 1.090055 2.898663 4.204883 3.016952 35 H 2.157481 4.159946 3.523224 1.090374 2.728724 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724397 38 H 3.225214 2.442728 2.695303 3.756875 3.746364 39 H 3.722612 3.918787 2.131554 3.558784 4.902930 40 H 5.163319 5.044049 3.425831 5.671130 6.474745 41 H 5.596471 5.740627 3.423493 5.335349 6.995433 42 H 4.941293 2.862468 3.749832 6.234138 5.516852 43 H 4.949646 5.348145 7.151089 5.826764 3.494799 44 H 6.458195 4.454803 4.800430 7.240777 7.035364 45 H 6.334828 6.870440 8.579529 6.860245 4.840762 46 H 4.564554 5.169160 6.155727 4.606646 3.715716 47 H 8.289909 8.738998 10.402940 8.606385 6.867291 48 H 7.048063 7.497434 8.533739 6.958094 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766193 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755073 1.391803 8.104771 2.427126 0.000000 21 C 3.395244 4.195116 6.845474 4.125588 4.815629 22 C 6.639810 7.243177 1.368150 7.994422 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899680 7.743321 1.475005 9.248442 9.114733 25 C 4.528068 4.168421 7.366837 5.127885 4.802055 26 C 9.115710 9.104481 2.508686 10.478131 10.471448 27 C 8.083073 7.509223 2.482378 9.381938 8.883222 28 C 10.309372 10.096715 3.779164 11.663756 11.475747 29 C 9.405341 8.679554 3.761819 10.686176 10.041437 30 C 10.439404 9.907361 4.267072 11.758584 11.281670 31 C 11.792798 11.132533 5.705491 13.096797 12.495900 32 H 2.764083 3.831339 4.316128 3.979552 4.794496 33 H 4.122070 4.472016 3.632998 5.449172 5.724040 34 H 2.942730 4.213628 4.649256 4.232334 5.214207 35 H 4.573043 3.784631 4.058823 5.593240 4.949814 36 H 3.411240 2.946143 5.332220 4.186752 3.798871 37 H 4.591618 4.581285 4.295052 5.548310 5.534794 38 H 3.968102 2.869799 4.905269 5.021223 4.183402 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646195 1.082591 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325575 4.698774 7.067323 3.990290 5.210473 43 H 7.553866 8.277744 2.212282 8.899488 9.537675 44 H 5.402878 4.689221 8.110823 5.874904 5.206799 45 H 9.241435 9.497649 2.735819 10.606283 10.838649 46 H 7.310391 6.540974 2.668080 8.565023 7.904676 47 H 11.247510 11.131477 4.656821 12.610477 12.508952 48 H 9.743475 8.762294 4.632232 10.969226 10.090123 21 22 23 24 25 21 C 0.000000 22 C 6.816180 0.000000 23 C 4.762078 8.816988 0.000000 24 C 7.901838 2.538138 9.764023 0.000000 25 C 2.088854 7.688341 5.225815 8.135765 0.000000 26 C 8.987656 3.027550 11.067960 1.400712 9.302592 27 C 8.057203 3.765480 9.706729 1.400391 7.941286 28 C 10.057408 4.409038 12.169331 2.421374 10.168800 29 C 9.232965 4.947559 10.940970 2.420740 8.935956 30 C 10.168112 5.206442 12.112113 2.792237 10.002105 31 C 11.427077 6.620812 13.389047 4.230673 11.116474 32 H 4.774394 4.233342 4.826709 5.696608 5.926567 33 H 3.249130 3.803896 6.104294 4.655676 3.886931 34 H 2.645453 4.416703 5.193214 5.935332 4.133627 35 H 6.318058 4.859668 5.718616 4.846715 6.505307 36 H 5.991681 5.799783 4.319040 6.367234 6.458159 37 H 6.878976 4.684604 5.937456 5.333856 7.534813 38 H 3.772105 5.614033 5.071900 5.602327 3.255199 39 H 4.692566 7.214055 3.374032 7.352008 4.258921 40 H 4.573293 8.508903 2.162246 9.975549 5.821591 41 H 5.656052 9.385070 2.140268 9.782905 5.322677 42 H 1.081180 6.835822 4.883511 8.238881 3.149780 43 H 7.533706 1.079755 9.785986 2.942349 8.472292 44 H 3.132770 8.540841 5.760210 8.750965 1.080327 45 H 9.139664 2.733134 11.313745 2.160954 9.677052 46 H 7.408287 4.024972 8.793176 2.145000 7.176510 47 H 10.934903 5.075456 13.165318 3.406412 11.108122 48 H 9.558127 5.889546 11.092586 3.405886 9.034310 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808078 6.145214 8.076334 7.524015 8.389056 33 H 5.762454 4.920406 6.855367 6.162393 7.026945 34 H 6.969721 6.394999 8.198067 7.714311 8.525826 35 H 6.166433 4.641386 7.104275 5.823562 6.957317 36 H 7.644634 6.332835 8.698404 7.566166 8.664113 37 H 6.465122 5.533123 7.557152 6.773187 7.691371 38 H 6.942746 5.234883 7.799444 6.320806 7.528870 39 H 8.742882 6.938956 9.627171 8.017308 9.304916 40 H 11.146987 10.216020 12.381073 11.547085 12.564301 41 H 11.163827 9.421951 12.094901 10.501543 11.793959 42 H 9.254955 8.556940 10.405169 9.788096 10.647078 43 H 2.921795 4.302921 4.252733 5.302091 5.281050 44 H 9.923950 8.412300 10.688749 9.297015 10.401666 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350919 3.339255 0.000000 34 H 9.903352 2.571711 1.783319 0.000000 35 H 8.205783 3.061775 4.243981 4.689974 0.000000 36 H 9.947370 2.508142 4.738790 4.530844 1.778305 37 H 9.003896 2.491089 4.902688 4.834319 1.775048 38 H 8.707017 4.038077 2.552163 3.501180 3.437445 39 H 10.461381 4.281572 4.512043 4.671559 3.441026 40 H 13.929006 4.518520 6.127573 4.698457 6.482437 41 H 12.944381 5.766876 6.579901 6.222658 5.499225 42 H 11.953219 4.682245 3.641802 2.538199 6.704499 43 H 6.623932 5.170863 4.620519 5.178667 5.922189 44 H 11.427099 6.866349 4.775776 5.185239 7.120087 45 H 4.588472 6.831242 5.977693 6.980183 6.623182 46 H 4.604583 5.578315 4.409387 5.890588 3.798555 47 H 2.671783 8.954806 7.755300 9.041912 8.119789 48 H 2.672732 8.058499 6.643894 8.252363 6.052164 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949070 4.793308 0.000000 39 H 3.060518 4.610973 2.410150 0.000000 40 H 5.014065 6.223898 5.995101 4.955109 0.000000 41 H 4.447176 6.218921 4.745807 2.505543 4.295544 42 H 6.216380 6.996421 4.582052 5.353127 4.200709 43 H 6.845473 5.663100 6.591563 8.268999 9.347214 44 H 7.142472 8.295387 3.773773 4.623075 6.596857 45 H 7.947890 6.665344 7.468861 9.248050 11.187221 46 H 5.510907 4.938962 4.308290 5.914409 9.450788 47 H 9.680909 8.464152 8.835989 10.687826 13.290750 48 H 7.818596 7.195841 6.408957 7.994753 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136506 0.000000 43 H 10.426699 7.484620 0.000000 44 H 5.529336 4.165667 9.327981 0.000000 45 H 11.602002 9.284547 2.275480 10.377717 0.000000 46 H 8.398301 7.975450 4.768203 7.616695 4.293026 47 H 13.148800 11.235961 4.712162 11.638157 2.464150 48 H 10.446135 10.204572 6.321615 9.280069 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619753 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2240599345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2352 2246. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000097 -0.000002999 -0.000001649 2 9 0.000000048 -0.000002330 -0.000000961 3 9 0.000000065 0.000001160 -0.000001086 4 8 -0.000000004 0.000001391 0.000000443 5 7 -0.000000082 -0.000001133 0.000002458 6 7 -0.000000046 -0.000000216 -0.000001045 7 7 -0.000000297 0.000000194 0.000003117 8 7 -0.000000180 -0.000001186 0.000004104 9 7 -0.000000080 0.000002640 0.000001150 10 6 0.000000030 -0.000000021 -0.000000152 11 6 0.000000113 -0.000000435 -0.000001731 12 6 -0.000000104 -0.000001382 0.000001068 13 6 -0.000000018 0.000000323 -0.000000287 14 6 0.000000166 0.000000989 -0.000002792 15 6 0.000000197 -0.000001012 -0.000001597 16 6 0.000000120 -0.000000871 -0.000000728 17 6 -0.000000039 0.000001857 -0.000000285 18 6 0.000000054 -0.000001068 -0.000000900 19 6 -0.000000015 -0.000000613 -0.000001101 20 6 0.000000055 0.000002150 -0.000000448 21 6 -0.000000299 -0.000001809 0.000003000 22 6 0.000000076 -0.000002665 -0.000001238 23 6 0.000000107 0.000000926 -0.000000798 24 6 0.000000070 -0.000000305 -0.000000502 25 6 -0.000000252 0.000000158 0.000004468 26 6 0.000000048 -0.000001048 -0.000000623 27 6 0.000000007 0.000001263 -0.000000044 28 6 -0.000000022 -0.000000322 -0.000000240 29 6 0.000000046 0.000002010 0.000000449 30 6 0.000000019 0.000001233 0.000000331 31 6 -0.000000081 0.000001985 0.000000776 32 1 0.000000106 -0.000001363 -0.000002197 33 1 -0.000000057 -0.000001299 0.000001440 34 1 -0.000000075 -0.000002497 0.000000657 35 1 0.000000162 0.000001938 -0.000002311 36 1 0.000000183 0.000001440 -0.000002991 37 1 0.000000258 0.000000681 -0.000003952 38 1 -0.000000097 0.000001498 0.000001575 39 1 0.000000012 0.000002783 0.000000115 40 1 0.000000092 -0.000001578 -0.000001320 41 1 0.000000054 0.000003309 -0.000000283 42 1 -0.000000176 -0.000003028 0.000002481 43 1 0.000000047 -0.000003583 -0.000001224 44 1 -0.000000326 0.000000960 0.000005261 45 1 0.000000057 -0.000002258 -0.000001047 46 1 0.000000004 0.000001849 0.000000063 47 1 0.000000003 -0.000000925 -0.000000260 48 1 -0.000000044 0.000003210 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005261 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 0.000000258 RMS 0.000000044 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= -2.86D-11 DEPred=-5.59D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00283 0.00379 0.00581 0.00637 Eigenvalues --- 0.00876 0.00892 0.01203 0.01459 0.01511 Eigenvalues --- 0.01701 0.01823 0.01944 0.02096 0.02114 Eigenvalues --- 0.02147 0.02156 0.02180 0.02189 0.02197 Eigenvalues --- 0.02203 0.02211 0.02218 0.02232 0.02252 Eigenvalues --- 0.02272 0.02277 0.02281 0.02328 0.02483 Eigenvalues --- 0.02515 0.02631 0.02858 0.03558 0.03986 Eigenvalues --- 0.04879 0.05104 0.05168 0.05532 0.05592 Eigenvalues --- 0.05648 0.05757 0.05922 0.06675 0.07181 Eigenvalues --- 0.07524 0.08281 0.08360 0.09323 0.12417 Eigenvalues --- 0.14242 0.14701 0.15771 0.15928 0.15996 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16012 Eigenvalues --- 0.16044 0.16076 0.16113 0.16278 0.17119 Eigenvalues --- 0.17800 0.19424 0.20882 0.21623 0.22201 Eigenvalues --- 0.22422 0.22753 0.23522 0.24011 0.24129 Eigenvalues --- 0.24355 0.24436 0.24793 0.24885 0.25037 Eigenvalues --- 0.25264 0.25850 0.26055 0.26899 0.27631 Eigenvalues --- 0.28208 0.28665 0.29403 0.30701 0.31558 Eigenvalues --- 0.32742 0.33505 0.33834 0.34133 0.34301 Eigenvalues --- 0.34514 0.34572 0.34604 0.34870 0.35236 Eigenvalues --- 0.35381 0.35476 0.35503 0.35567 0.35595 Eigenvalues --- 0.35632 0.35722 0.35900 0.36118 0.36257 Eigenvalues --- 0.37217 0.39471 0.40875 0.42094 0.42502 Eigenvalues --- 0.43058 0.43316 0.44550 0.45936 0.46519 Eigenvalues --- 0.46628 0.46825 0.47484 0.47535 0.47637 Eigenvalues --- 0.48107 0.49254 0.49599 0.50280 0.52500 Eigenvalues --- 0.52964 0.53610 0.54491 0.56963 0.60730 Eigenvalues --- 0.63723 0.65797 1.29372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.10370220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76004 0.23996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.191368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570316 2.611267 2 9 0 -3.549738 -0.898611 1.750513 3 9 0 -6.946884 -0.979029 -1.466039 4 8 0 -0.786286 0.289478 -1.237573 5 7 0 -2.181880 2.002422 0.774034 6 7 0 1.563625 -1.046314 0.241178 7 7 0 -1.975594 2.737071 -0.338052 8 7 0 -3.800782 3.472936 0.762444 9 7 0 8.679454 0.813951 -1.719929 10 6 0 -1.504198 -0.187923 -0.127182 11 6 0 -0.870562 -1.549407 0.280147 12 6 0 -1.370789 0.828619 1.032146 13 6 0 -2.977452 -0.400218 -0.488848 14 6 0 -0.778644 -2.495185 -0.919896 15 6 0 0.492554 -1.364312 0.895614 16 6 0 -3.933674 -0.750490 0.461865 17 6 0 -3.426308 -0.253479 -1.801893 18 6 0 2.660452 -0.940694 1.072212 19 6 0 -5.271357 -0.950453 0.169962 20 6 0 -4.760423 -0.446056 -2.148545 21 6 0 -3.280092 2.444268 1.407472 22 6 0 2.403992 -1.186021 2.393529 23 6 0 -5.659037 -0.791069 -1.152002 24 6 0 3.964013 -0.574785 0.486994 25 6 0 -2.969832 3.607837 -0.299325 26 6 0 5.149474 -0.668217 1.227226 27 6 0 4.019605 -0.123472 -0.837514 28 6 0 6.364280 -0.309969 0.664870 29 6 0 5.230595 0.235718 -1.410066 30 6 0 6.406777 0.144770 -0.658316 31 6 0 7.665770 0.515531 -1.247018 32 1 0 -1.528073 -1.981996 1.042058 33 1 0 -0.323294 1.131706 1.105254 34 1 0 -1.695438 0.405589 1.982866 35 1 0 -0.109859 -2.072042 -1.669957 36 1 0 -1.764807 -2.646817 -1.364753 37 1 0 -0.385494 -3.463415 -0.602764 38 1 0 -1.011312 1.229674 -1.350470 39 1 0 -2.700299 0.009844 -2.562145 40 1 0 -5.980348 -1.217476 0.943289 41 1 0 -5.107046 -0.333119 -3.168519 42 1 0 -3.647002 1.993301 2.319039 43 1 0 3.081731 -1.154248 3.233487 44 1 0 -3.091947 4.364683 -1.060493 45 1 0 5.129099 -1.036058 2.247540 46 1 0 3.099801 -0.057663 -1.406876 47 1 0 7.281024 -0.385218 1.238751 48 1 0 5.272553 0.587492 -2.434803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540704 4.239915 6.293987 0.000000 5 N 4.970710 3.352691 6.050805 2.988047 0.000000 6 N 2.561569 5.333515 8.680315 3.081091 4.858759 7 N 5.886854 4.478640 6.308366 2.866061 1.348703 8 N 7.036969 4.488845 5.889320 4.818886 2.187096 9 N 9.348561 12.826924 15.730914 9.492522 11.207181 10 C 3.803961 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124659 6.347927 2.385806 3.818242 12 C 3.567369 2.871793 6.371919 2.404982 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828513 14 C 3.955596 4.166424 6.375279 2.802736 5.006690 15 C 1.746355 4.157866 7.814799 2.986794 4.301428 16 C 5.213862 1.352761 3.584477 3.725007 3.277920 17 C 6.213849 3.612619 3.610218 2.753720 3.643226 18 C 2.536359 6.247265 9.937056 4.327636 5.674419 19 C 6.522556 2.337692 2.341945 4.861527 4.316160 20 C 7.364250 4.107702 2.351698 4.143024 4.602760 21 C 5.811142 3.371235 5.781124 4.225926 1.342586 22 C 1.716544 5.995246 10.118201 5.053699 5.815424 23 C 7.468888 3.589610 1.338842 4.991854 4.858377 24 C 3.982971 7.626126 11.091682 5.127028 6.670562 25 C 7.006185 4.984597 6.182032 4.081629 2.085743 26 C 4.703887 8.717982 12.396458 6.498128 7.815783 27 C 4.970800 8.037019 11.017753 4.840161 6.750921 28 C 6.078688 9.990639 13.497241 7.423559 8.854148 29 C 6.288975 9.400543 12.238045 6.019593 7.926937 30 C 6.759038 10.296761 13.425185 7.217800 8.903232 31 C 8.193335 11.694982 14.690519 8.455084 10.162270 32 H 2.792827 2.400575 6.054751 3.302508 4.046590 33 H 3.272732 3.866328 7.412064 2.532301 2.078990 34 H 3.202505 2.278893 6.433490 3.348323 2.061013 35 H 4.394521 4.990924 6.926844 2.494251 5.183399 36 H 4.823689 3.993380 5.444785 3.097661 5.134568 37 H 3.897743 4.704101 7.068893 3.827247 5.915907 38 H 5.159536 4.537543 6.334251 0.973320 2.545759 39 H 6.413493 4.488413 4.495865 2.344383 3.920359 40 H 6.938321 2.580921 2.606896 5.831411 4.982444 41 H 8.317808 5.190555 2.588559 4.773379 5.436458 42 H 5.663624 2.948871 5.835305 4.871981 2.129250 43 H 2.453451 6.800070 11.076523 6.085744 6.612041 44 H 7.964302 5.984446 6.601535 4.685587 3.126338 45 H 4.431238 8.694144 12.634211 6.992484 8.053198 46 H 4.896684 7.408959 10.089018 3.905232 6.074247 47 H 6.782671 10.854994 14.494891 8.465748 9.770535 48 H 7.114453 9.877155 12.357473 6.183179 8.238158 6 7 8 9 10 6 N 0.000000 7 N 5.213020 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611935 10.915036 12.999564 0.000000 10 C 3.206877 2.970231 4.412213 10.356031 0.000000 11 C 2.485937 4.469581 5.834615 10.039351 1.555972 12 C 3.570964 2.425989 3.601392 10.420245 1.547642 13 C 4.644540 3.296823 4.152701 11.784448 1.531779 14 C 2.988903 5.398865 6.897975 10.052167 2.545247 15 C 1.294836 4.943180 6.469114 8.866297 2.533184 16 C 5.509674 4.078851 4.236194 12.895685 2.562384 17 C 5.449968 3.631913 4.538968 12.153007 2.550188 18 C 1.380146 6.083398 7.830941 6.863178 4.398809 19 C 6.836025 4.971716 4.698935 14.188373 3.855027 20 C 6.787095 4.600593 4.975266 13.505614 3.841294 21 C 6.083255 2.198704 1.321112 12.468733 3.526668 22 C 2.314811 6.483283 7.928779 7.765426 4.756483 23 C 7.360227 5.165079 5.029906 14.439216 4.321658 24 C 2.458583 6.850403 8.760819 5.388365 5.516177 25 C 6.519624 1.322211 1.355001 12.063572 4.072532 26 C 3.738124 8.050632 9.872804 4.831491 6.807089 27 C 2.836733 6.661424 8.755139 4.834419 5.569661 28 C 4.875245 8.935536 10.846584 3.508631 7.909184 29 C 4.221006 7.702931 9.836928 3.510697 6.868967 30 C 5.067929 8.779906 10.830028 2.596129 7.935762 31 C 6.472269 9.935661 12.011078 1.157693 9.264837 32 H 3.327988 4.937061 5.916053 10.937984 2.141586 33 H 3.008465 2.718534 4.206163 9.440979 2.157512 34 H 3.970263 3.301659 3.915421 11.023422 2.200257 35 H 2.739545 5.327524 7.091281 9.251134 2.806108 36 H 4.027292 5.484961 6.791284 11.008436 2.765078 37 H 3.217713 6.406600 7.851175 10.085494 3.493784 38 H 3.787317 2.055985 4.156654 9.706713 1.936221 39 H 5.211059 3.592986 4.925135 11.439173 2.720076 40 H 7.578508 5.772204 5.175247 15.037594 4.716122 41 H 7.525458 5.219540 5.625375 13.909772 4.717131 42 H 6.380235 3.225978 2.153127 13.024809 3.915782 43 H 3.357114 7.312646 8.653663 7.729466 5.767030 44 H 7.255866 2.101734 2.149595 12.312938 4.911033 45 H 4.091235 8.449760 10.113323 5.636343 7.096427 46 H 2.460356 5.891736 8.049169 5.655992 4.780313 47 H 5.841307 9.895452 11.743877 3.485312 8.892966 48 H 4.856578 7.845552 10.043584 3.488452 7.200746 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880908 3.858387 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861015 4.489589 17 C 3.542055 3.664406 1.395382 3.579565 4.885486 18 C 3.669599 4.402610 5.874946 4.267589 2.215947 19 C 4.442734 4.372973 2.449243 4.874265 5.824132 20 C 4.716667 4.819877 2.436325 4.643605 6.140347 21 C 4.798555 2.529156 3.432013 6.006003 5.385177 22 C 3.914222 4.490112 6.155122 4.777224 2.434981 23 C 5.055257 5.077693 2.789881 5.174565 6.508718 24 C 4.936171 5.543180 7.011895 5.306607 3.583483 25 C 5.598204 3.471860 4.012541 6.514085 6.175619 26 C 6.157458 6.692713 8.310455 6.564338 4.720320 27 C 5.214996 5.784328 7.011202 5.353037 4.121105 28 C 7.350317 7.827041 9.413138 7.635969 5.970097 29 C 6.577812 7.063583 8.284027 6.618841 5.506841 30 C 7.530645 7.988482 9.401568 7.659508 6.298418 31 C 8.914324 9.324806 10.709416 8.971040 7.718790 32 H 1.095429 2.815030 2.635602 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178866 2.634324 34 H 2.720603 1.090055 2.898664 4.204882 3.016948 35 H 2.157481 4.159945 3.523224 1.090374 2.728725 36 H 2.170180 4.240169 2.699060 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442730 2.695300 3.756874 3.746368 39 H 3.722610 3.918790 2.131554 3.558780 4.902929 40 H 5.163318 5.044050 3.425830 5.671131 6.474743 41 H 5.596467 5.740630 3.423493 5.335344 6.995431 42 H 4.941304 2.862469 3.749861 6.234155 5.516850 43 H 4.949645 5.348140 7.151087 5.826766 3.494799 44 H 6.458198 4.454804 4.800434 7.240783 7.035367 45 H 6.334832 6.870425 8.579527 6.860258 4.840765 46 H 4.564551 5.169187 6.155739 4.606626 3.715714 47 H 8.289911 8.738991 10.402940 8.606392 6.867292 48 H 7.048060 7.497458 8.533751 6.958077 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395265 4.195145 6.845468 4.125614 4.815662 22 C 6.639806 7.243176 1.368150 7.994419 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743325 1.475005 9.248443 9.114736 25 C 4.528071 4.168435 7.366841 5.127890 4.802071 26 C 9.115708 9.104483 2.508686 10.478129 10.471449 27 C 8.083080 7.509230 2.482378 9.381944 8.883228 28 C 10.309371 10.096719 3.779164 11.663756 11.475750 29 C 9.405348 8.679563 3.761819 10.686182 10.041445 30 C 10.439408 9.907368 4.267073 11.758587 11.281676 31 C 11.792803 11.132541 5.705491 13.096801 12.495906 32 H 2.764082 3.831335 4.316128 3.979549 4.794491 33 H 4.122070 4.472018 3.632998 5.449173 5.724042 34 H 2.942731 4.213631 4.649253 4.232336 5.214210 35 H 4.573043 3.784628 4.058826 5.593239 4.949810 36 H 3.411242 2.946140 5.332221 4.186752 3.798867 37 H 4.591620 4.581282 4.295050 5.548310 5.534790 38 H 3.968098 2.869796 4.905277 5.021219 4.183399 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325608 4.698810 7.067312 3.990332 5.210516 43 H 7.553862 8.277742 2.212282 8.899483 9.537672 44 H 5.402877 4.689232 8.110830 5.874905 5.206811 45 H 9.241431 9.497648 2.735819 10.606279 10.838649 46 H 7.310402 6.540984 2.668080 8.565032 7.904685 47 H 11.247508 11.131480 4.656821 12.610475 12.508954 48 H 9.743485 8.762305 4.632232 10.969235 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816166 0.000000 23 C 4.762110 8.816984 0.000000 24 C 7.901836 2.538139 9.764024 0.000000 25 C 2.088854 7.688336 5.225827 8.135774 0.000000 26 C 8.987638 3.027549 11.067960 1.400711 9.302587 27 C 8.057221 3.765482 9.706734 1.400391 7.941318 28 C 10.057395 4.409037 12.169332 2.421374 10.168801 29 C 9.232985 4.947561 10.940977 2.420740 8.935991 30 C 10.168117 5.206443 12.112118 2.792238 10.002125 31 C 11.427084 6.620813 13.389052 4.230673 11.116497 32 H 4.774401 4.233342 4.826704 5.696608 5.926569 33 H 3.249124 3.803892 6.104296 4.655680 3.886931 34 H 2.645452 4.416695 5.193217 5.935331 4.133626 35 H 6.318069 4.859671 5.718614 4.846716 6.505314 36 H 5.991699 5.799785 4.319038 6.367234 6.458167 37 H 6.878987 4.684606 5.937453 5.333851 7.534819 38 H 3.772113 5.614037 5.071896 5.602340 3.255206 39 H 4.692593 7.214054 3.374032 7.352013 4.258938 40 H 4.573316 8.508898 2.162246 9.975549 5.821594 41 H 5.656087 9.385068 2.140269 9.782908 5.322697 42 H 1.081180 6.835801 4.883557 8.238872 3.149780 43 H 7.533687 1.079755 9.785982 2.942350 8.472286 44 H 3.132769 8.540839 5.760217 8.750979 1.080326 45 H 9.139632 2.733131 11.313743 2.160954 9.677033 46 H 7.408322 4.024975 8.793184 2.145000 7.176559 47 H 10.934881 5.075455 13.165318 3.406412 11.108115 48 H 9.558160 5.889548 11.092596 3.405887 9.034360 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808079 6.145212 8.076335 7.524013 8.389056 33 H 5.762446 4.920426 6.855363 6.162411 7.026954 34 H 6.969712 6.395011 8.198061 7.714323 8.525829 35 H 6.166441 4.641375 7.104281 5.823552 6.957315 36 H 7.644639 6.332825 8.698408 7.566156 8.664110 37 H 6.465127 5.533103 7.557154 6.773166 7.691361 38 H 6.942752 5.234907 7.799453 6.320832 7.528888 39 H 8.742885 6.938965 9.627175 8.017318 9.304924 40 H 11.146984 10.216025 12.381072 11.547091 12.564304 41 H 11.163829 9.421958 12.094905 10.501550 11.793965 42 H 9.254931 8.556952 10.405148 9.788108 10.647075 43 H 2.921792 4.302925 4.252732 5.302095 5.281052 44 H 9.923950 8.412338 10.688755 9.297057 10.401691 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350928 3.339255 0.000000 34 H 9.903356 2.571710 1.783319 0.000000 35 H 8.205780 3.061775 4.243979 4.689972 0.000000 36 H 9.947367 2.508141 4.738790 4.530844 1.778305 37 H 9.003884 2.491090 4.902686 4.834318 1.775048 38 H 8.707036 4.038076 2.552166 3.501182 3.437444 39 H 10.461389 4.281568 4.512044 4.671561 3.441021 40 H 13.929010 4.518518 6.127573 4.698459 6.482436 41 H 12.944389 5.766871 6.579904 6.222662 5.499219 42 H 11.953217 4.682257 3.641794 2.538197 6.704513 43 H 6.623934 5.170863 4.620515 5.178658 5.922193 44 H 11.427128 6.866350 4.775777 5.185238 7.120093 45 H 4.588471 6.831246 5.977675 6.980165 6.623197 46 H 4.604583 5.578311 4.409419 5.890609 3.798533 47 H 2.671783 8.954808 7.755291 9.041900 8.119798 48 H 2.672732 8.058496 6.643920 8.252381 6.052147 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949068 4.793308 0.000000 39 H 3.060513 4.610968 2.410148 0.000000 40 H 5.014066 6.223899 5.995097 4.955109 0.000000 41 H 4.447170 6.218915 4.745804 2.505543 4.295545 42 H 6.216404 6.996437 4.582061 5.353158 4.200748 43 H 6.845474 5.663102 6.591567 8.268998 9.347208 44 H 7.142479 8.295392 3.773779 4.623090 6.596856 45 H 7.947903 6.665361 7.468860 9.248051 11.187216 46 H 5.510890 4.938930 4.308326 5.914420 9.450796 47 H 9.680916 8.464159 8.835994 10.687829 13.290747 48 H 7.818581 7.195813 6.408989 7.994765 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136550 0.000000 43 H 10.426697 7.484594 0.000000 44 H 5.529353 4.165666 9.327978 0.000000 45 H 11.602003 9.284508 2.275472 10.377702 0.000000 46 H 8.398309 7.975478 4.768207 7.616749 4.293026 47 H 13.148803 11.235931 4.712159 11.638154 2.464149 48 H 10.446145 10.204596 6.321619 9.280128 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232674856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3258 2937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2398 724. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000072 -0.000003026 -0.000001762 2 9 0.000000042 -0.000002322 -0.000000936 3 9 0.000000014 0.000001188 -0.000001077 4 8 -0.000000085 0.000001383 0.000000419 5 7 -0.000000179 -0.000001029 0.000002545 6 7 0.000000082 -0.000000228 -0.000001132 7 7 -0.000000147 0.000000364 0.000003459 8 7 -0.000000421 -0.000001217 0.000004151 9 7 -0.000000018 0.000002662 0.000001108 10 6 -0.000000017 -0.000000028 -0.000000019 11 6 0.000000121 -0.000000403 -0.000001644 12 6 -0.000000122 -0.000001354 0.000001064 13 6 0.000000052 0.000000334 -0.000000476 14 6 0.000000194 0.000001034 -0.000002796 15 6 0.000000037 -0.000001030 -0.000001435 16 6 0.000000081 -0.000000839 -0.000000792 17 6 0.000000055 0.000001827 -0.000000139 18 6 0.000000058 -0.000001073 -0.000001012 19 6 0.000000004 -0.000000626 -0.000001017 20 6 0.000000021 0.000002146 -0.000000409 21 6 -0.000000138 -0.000002077 0.000002957 22 6 0.000000047 -0.000002656 -0.000001222 23 6 0.000000154 0.000000915 -0.000000869 24 6 -0.000000005 -0.000000292 -0.000000560 25 6 -0.000000185 0.000000071 0.000004197 26 6 0.000000102 -0.000001128 -0.000000617 27 6 0.000000019 0.000001307 0.000000010 28 6 0.000000085 -0.000000272 -0.000000439 29 6 0.000000171 0.000002063 0.000000523 30 6 0.000000091 0.000001254 0.000000320 31 6 -0.000000363 0.000001900 0.000000936 32 1 0.000000168 -0.000001373 -0.000002232 33 1 -0.000000126 -0.000001357 0.000001440 34 1 -0.000000032 -0.000002435 0.000000570 35 1 0.000000147 0.000001911 -0.000002311 36 1 0.000000207 0.000001455 -0.000002989 37 1 0.000000253 0.000000654 -0.000003944 38 1 -0.000000034 0.000001477 0.000001551 39 1 -0.000000010 0.000002779 0.000000136 40 1 0.000000075 -0.000001571 -0.000001335 41 1 0.000000038 0.000003320 -0.000000292 42 1 -0.000000170 -0.000003000 0.000002421 43 1 0.000000079 -0.000003567 -0.000001184 44 1 -0.000000339 0.000001022 0.000005202 45 1 0.000000046 -0.000002326 -0.000001059 46 1 -0.000000007 0.000001896 0.000000085 47 1 -0.000000039 -0.000000978 -0.000000297 48 1 -0.000000075 0.000003248 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005202 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000078 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= 2.32D-11 DEPred=-1.19D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00205 0.00320 0.00383 0.00580 0.00586 Eigenvalues --- 0.00866 0.00888 0.01187 0.01456 0.01511 Eigenvalues --- 0.01709 0.01820 0.01944 0.02096 0.02113 Eigenvalues --- 0.02148 0.02156 0.02180 0.02187 0.02196 Eigenvalues --- 0.02203 0.02211 0.02218 0.02231 0.02250 Eigenvalues --- 0.02273 0.02276 0.02281 0.02331 0.02484 Eigenvalues --- 0.02512 0.02627 0.02853 0.03561 0.03986 Eigenvalues --- 0.04881 0.05093 0.05174 0.05520 0.05571 Eigenvalues --- 0.05648 0.05754 0.05923 0.06609 0.07131 Eigenvalues --- 0.07544 0.08295 0.08335 0.09320 0.12421 Eigenvalues --- 0.14074 0.14697 0.15710 0.15924 0.15997 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16013 Eigenvalues --- 0.16032 0.16074 0.16113 0.16268 0.17118 Eigenvalues --- 0.17807 0.19360 0.20911 0.21635 0.22210 Eigenvalues --- 0.22418 0.22721 0.23516 0.24019 0.24129 Eigenvalues --- 0.24352 0.24538 0.24782 0.24875 0.25035 Eigenvalues --- 0.25183 0.25839 0.26104 0.26933 0.27562 Eigenvalues --- 0.28241 0.28613 0.29416 0.30629 0.31556 Eigenvalues --- 0.32605 0.33559 0.33858 0.34133 0.34346 Eigenvalues --- 0.34513 0.34570 0.34605 0.34874 0.35228 Eigenvalues --- 0.35339 0.35475 0.35504 0.35554 0.35600 Eigenvalues --- 0.35625 0.35718 0.35908 0.36108 0.36262 Eigenvalues --- 0.37149 0.39488 0.40800 0.42095 0.42481 Eigenvalues --- 0.43069 0.43293 0.44520 0.45855 0.46500 Eigenvalues --- 0.46583 0.46819 0.47472 0.47561 0.47655 Eigenvalues --- 0.48099 0.48646 0.49692 0.50328 0.52437 Eigenvalues --- 0.52932 0.53615 0.54484 0.56955 0.60768 Eigenvalues --- 0.63863 0.65623 1.29293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.18795866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04657033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 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A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 0.00000 0.00000 -0.00001 -0.00001 3.12562 D5 -2.88317 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80423 0.00000 0.00000 0.00001 0.00001 -0.80421 D7 1.31948 -0.00000 0.00000 0.00001 0.00001 1.31949 D8 3.02901 -0.00000 0.00000 -0.00001 -0.00001 3.02900 D9 0.01511 -0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00002 -0.00002 -1.02200 D11 1.05302 -0.00000 0.00000 -0.00002 -0.00002 1.05301 D12 3.12430 -0.00000 0.00000 -0.00002 -0.00002 3.12428 D13 1.96280 -0.00000 0.00000 -0.00003 -0.00003 1.96277 D14 -2.24538 -0.00000 0.00000 -0.00003 -0.00003 -2.24541 D15 -0.17411 -0.00000 0.00000 -0.00003 -0.00003 -0.17414 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01884 D19 0.12817 0.00000 0.00000 0.00002 0.00002 0.12818 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 0.00000 0.00000 0.01677 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 0.00000 0.00000 -0.00001 -0.00001 -0.91056 D31 1.23835 -0.00000 0.00000 -0.00001 -0.00001 1.23834 D32 -2.99445 0.00000 0.00000 -0.00001 -0.00001 -2.99446 D33 -2.97653 -0.00000 0.00000 -0.00001 -0.00001 -2.97653 D34 -0.82762 -0.00000 0.00000 -0.00001 -0.00001 -0.82763 D35 1.22277 -0.00000 0.00000 -0.00001 -0.00001 1.22276 D36 1.18330 0.00000 0.00000 -0.00001 -0.00001 1.18330 D37 -2.95098 -0.00000 0.00000 -0.00001 -0.00001 -2.95099 D38 -0.90059 0.00000 0.00000 -0.00001 -0.00001 -0.90060 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 -0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 -0.00000 0.00000 -0.00000 -0.00000 -2.89808 D42 -2.94350 0.00000 0.00000 -0.00000 -0.00000 -2.94351 D43 1.25913 0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85073 -0.00000 0.00000 -0.00000 -0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 -0.00000 -0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 -0.00001 -0.00001 0.10900 D50 1.18990 0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 0.00000 0.00000 -0.00001 -0.00001 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 -0.00000 0.00000 -0.00001 -0.00001 2.21621 D54 1.10974 0.00000 0.00000 -0.00000 -0.00000 1.10973 D55 -0.99053 0.00000 0.00000 -0.00000 -0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 -0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86268 0.00000 0.00000 -0.00000 -0.00000 1.86268 D64 -1.27727 0.00000 0.00000 -0.00000 -0.00000 -1.27727 D65 -2.26062 0.00000 0.00000 -0.00000 -0.00000 -2.26062 D66 0.88261 -0.00000 0.00000 -0.00000 -0.00000 0.88261 D67 -0.17239 0.00000 0.00000 -0.00000 -0.00000 -0.17239 D68 2.97085 -0.00000 0.00000 -0.00000 -0.00000 2.97084 D69 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00000 0.00001 0.00001 -3.12539 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95286 0.00000 0.00000 0.00007 0.00007 -2.95278 D90 0.18907 0.00000 0.00000 0.00008 0.00008 0.18914 D91 0.19840 0.00000 0.00000 0.00008 0.00008 0.19848 D92 -2.94286 0.00000 0.00000 0.00008 0.00008 -2.94278 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00001 0.00001 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00001 0.00001 -3.11838 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.136105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570291 2.611282 2 9 0 -3.549741 -0.898611 1.750518 3 9 0 -6.946879 -0.979037 -1.466042 4 8 0 -0.786283 0.289472 -1.237564 5 7 0 -2.181884 2.002428 0.774025 6 7 0 1.563626 -1.046314 0.241186 7 7 0 -1.975577 2.737078 -0.338058 8 7 0 -3.800804 3.472922 0.762388 9 7 0 8.679452 0.813953 -1.719937 10 6 0 -1.504198 -0.187924 -0.127172 11 6 0 -0.870560 -1.549404 0.280166 12 6 0 -1.370795 0.828626 1.032150 13 6 0 -2.977450 -0.400222 -0.488842 14 6 0 -0.778645 -2.495191 -0.919870 15 6 0 0.492557 -1.364304 0.895628 16 6 0 -3.933674 -0.750494 0.461869 17 6 0 -3.426303 -0.253484 -1.801888 18 6 0 2.660456 -0.940689 1.072216 19 6 0 -5.271357 -0.950458 0.169963 20 6 0 -4.760417 -0.446062 -2.148543 21 6 0 -3.280119 2.444260 1.407431 22 6 0 2.404000 -1.186002 2.393536 23 6 0 -5.659033 -0.791075 -1.152002 24 6 0 3.964016 -0.574784 0.486993 25 6 0 -2.969827 3.607832 -0.299358 26 6 0 5.149489 -0.668297 1.227197 27 6 0 4.019594 -0.123393 -0.837489 28 6 0 6.364294 -0.310048 0.664839 29 6 0 5.230584 0.235798 -1.410042 30 6 0 6.406777 0.144771 -0.658320 31 6 0 7.665769 0.515532 -1.247025 32 1 0 -1.528069 -1.981988 1.042083 33 1 0 -0.323300 1.131714 1.105263 34 1 0 -1.695450 0.405604 1.982871 35 1 0 -0.109863 -2.072053 -1.669937 36 1 0 -1.764810 -2.646827 -1.364723 37 1 0 -0.385493 -3.463418 -0.602732 38 1 0 -1.011300 1.229670 -1.350462 39 1 0 -2.700293 0.009840 -2.562138 40 1 0 -5.980349 -1.217481 0.943289 41 1 0 -5.107038 -0.333126 -3.168517 42 1 0 -3.647048 1.993291 2.318990 43 1 0 3.081742 -1.154216 3.233492 44 1 0 -3.091932 4.364676 -1.060530 45 1 0 5.129122 -1.036206 2.247487 46 1 0 3.099781 -0.057525 -1.406830 47 1 0 7.281047 -0.385360 1.238697 48 1 0 5.272532 0.587633 -2.434758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431599 0.000000 3 F 8.726001 4.679025 0.000000 4 O 4.540699 4.239915 6.293986 0.000000 5 N 4.970713 3.352701 6.050802 2.988045 0.000000 6 N 2.561569 5.333519 8.680314 3.081087 4.858765 7 N 5.886847 4.478658 6.308384 2.866062 1.348703 8 N 7.036978 4.488846 5.889280 4.818869 2.187096 9 N 9.348558 12.826929 15.730909 9.492518 11.207182 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124656 6.347930 2.385806 3.818242 12 C 3.567371 2.871795 6.371917 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828512 14 C 3.955597 4.166415 6.375276 2.802737 5.006689 15 C 1.746355 4.157870 7.814802 2.986790 4.301431 16 C 5.213869 1.352761 3.584477 3.725006 3.277925 17 C 6.213852 3.612620 3.610218 2.753719 3.643219 18 C 2.536359 6.247273 9.937058 4.327631 5.674427 19 C 6.522565 2.337692 2.341945 4.861527 4.316163 20 C 7.364256 4.107702 2.351698 4.143023 4.602753 21 C 5.811155 3.371231 5.781085 4.225912 1.342586 22 C 1.716544 5.995257 10.118207 5.053693 5.815431 23 C 7.468896 3.589610 1.338842 4.991853 4.858375 24 C 3.982970 7.626133 11.091681 5.127024 6.670569 25 C 7.006185 4.984609 6.182028 4.081619 2.085744 26 C 4.703887 8.717999 12.396460 6.498135 7.815828 27 C 4.970798 8.037013 11.017747 4.840142 6.750883 28 C 6.078687 9.990655 13.497241 7.423564 8.854187 29 C 6.288972 9.400539 12.238038 6.019578 7.926904 30 C 6.759036 10.296767 13.425182 7.217796 8.903236 31 C 8.193332 11.694988 14.690514 8.455080 10.162272 32 H 2.792828 2.400572 6.054759 3.302509 4.046592 33 H 3.272727 3.866329 7.412063 2.532304 2.078989 34 H 3.202516 2.278894 6.433486 3.348324 2.061013 35 H 4.394522 4.990916 6.926835 2.494251 5.183398 36 H 4.823689 3.993366 5.444781 3.097666 5.134566 37 H 3.897744 4.704093 7.068893 3.827248 5.915907 38 H 5.159524 4.537548 6.334259 0.973320 2.545754 39 H 6.413493 4.488413 4.495865 2.344381 3.920349 40 H 6.938331 2.580921 2.606897 5.831410 4.982449 41 H 8.317813 5.190555 2.588559 4.773377 5.436448 42 H 5.663646 2.948852 5.835245 4.871966 2.129250 43 H 2.453453 6.800082 11.076532 6.085737 6.612045 44 H 7.964299 5.984462 6.601540 4.685579 3.126339 45 H 4.431238 8.694169 12.634214 6.992497 8.053272 46 H 4.896681 7.408942 10.089008 3.905196 6.074169 47 H 6.782671 10.855016 14.494894 8.465759 9.770595 48 H 7.114449 9.877144 12.357462 6.183155 8.238097 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033652 2.254750 0.000000 9 N 7.611936 10.915019 12.999571 0.000000 10 C 3.206878 2.970237 4.412200 10.356031 0.000000 11 C 2.485937 4.469585 5.834605 10.039352 1.555972 12 C 3.570973 2.425989 3.601391 10.420252 1.547643 13 C 4.644540 3.296837 4.152677 11.784446 1.531779 14 C 2.988901 5.398870 6.897957 10.052171 2.545246 15 C 1.294837 4.943177 6.469115 8.866298 2.533184 16 C 5.509675 4.078871 4.236178 12.895686 2.562383 17 C 5.449966 3.631924 4.538928 12.153001 2.550188 18 C 1.380146 6.083391 7.830954 6.863177 4.398810 19 C 6.836026 4.971737 4.698912 14.188373 3.855027 20 C 6.787093 4.600606 4.975220 13.505607 3.841294 21 C 6.083264 2.198704 1.321112 12.468747 3.526655 22 C 2.314811 6.483275 7.928796 7.765422 4.756484 23 C 7.360226 5.165096 5.029868 14.439211 4.321657 24 C 2.458583 6.850395 8.760833 5.388364 5.516178 25 C 6.519621 1.322211 1.355001 12.063561 4.072528 26 C 3.738118 8.050662 9.872866 4.831490 6.807101 27 C 2.836741 6.661367 8.755097 4.834419 5.569649 28 C 4.875241 8.935560 10.846639 3.508631 7.909194 29 C 4.221012 7.702877 9.836889 3.510696 6.868958 30 C 5.067929 8.779892 10.830038 2.596129 7.935763 31 C 6.472270 9.935646 12.011086 1.157693 9.264838 32 H 3.327987 4.937068 5.916046 10.937985 2.141587 33 H 3.008476 2.718526 4.206168 9.440989 2.157512 34 H 3.970279 3.301659 3.915422 11.023435 2.200258 35 H 2.739543 5.327526 7.091261 9.251139 2.806107 36 H 4.027291 5.484971 6.791259 11.008441 2.765078 37 H 3.217710 6.406604 7.851160 10.085498 3.493783 38 H 3.787307 2.055984 4.156638 9.706699 1.936223 39 H 5.211055 3.592989 4.925092 11.439164 2.720076 40 H 7.578509 5.772225 5.175231 15.037594 4.716121 41 H 7.525455 5.219550 5.625323 13.909762 4.717131 42 H 6.380250 3.225978 2.153127 13.024836 3.915765 43 H 3.357114 7.312634 8.653681 7.729456 5.767029 44 H 7.255860 2.101735 2.149595 12.312917 4.911031 45 H 4.091223 8.449820 10.113423 5.636345 7.096444 46 H 2.460373 5.891634 8.049077 5.655991 4.780288 47 H 5.841300 9.895498 11.743962 3.485312 8.892981 48 H 4.856588 7.845467 10.043508 3.488452 7.200730 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520115 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861007 4.489591 17 C 3.542059 3.664403 1.395382 3.579567 4.885487 18 C 3.669598 4.402620 5.874946 4.267587 2.215947 19 C 4.442734 4.372972 2.449243 4.874258 5.824136 20 C 4.716670 4.819873 2.436325 4.643606 6.140349 21 C 4.798547 2.529155 3.431988 6.005987 5.385182 22 C 3.914223 4.490120 6.155125 4.777224 2.434981 23 C 5.055259 5.077690 2.789881 5.174561 6.508720 24 C 4.936171 5.543190 7.011895 5.306605 3.583483 25 C 5.598201 3.471859 4.012538 6.514078 6.175616 26 C 6.157451 6.692751 8.310463 6.564313 4.720315 27 C 5.215004 5.784305 7.011192 5.353066 4.121110 28 C 7.350312 7.827074 9.413144 7.635950 5.970093 29 C 6.577819 7.063565 8.284018 6.618867 5.506845 30 C 7.530646 7.988490 9.401567 7.659511 6.298418 31 C 8.914325 9.324814 10.709415 8.971043 7.718790 32 H 1.095429 2.815029 2.635607 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178869 2.634326 34 H 2.720607 1.090055 2.898663 4.204884 3.016960 35 H 2.157481 4.159947 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699055 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724397 38 H 3.225214 2.442726 2.695307 3.756877 3.746359 39 H 3.722614 3.918786 2.131554 3.558786 4.902928 40 H 5.163317 5.044050 3.425830 5.671122 6.474746 41 H 5.596472 5.740626 3.423493 5.335347 6.995432 42 H 4.941293 2.862469 3.749825 6.234134 5.516859 43 H 4.949646 5.348145 7.151090 5.826768 3.494799 44 H 6.458196 4.454803 4.800436 7.240778 7.035362 45 H 6.334817 6.870484 8.579538 6.860211 4.840754 46 H 4.564567 5.169133 6.155719 4.606684 3.715724 47 H 8.289902 8.739039 10.402950 8.606360 6.867287 48 H 7.048072 7.497421 8.533736 6.958120 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427127 0.000000 21 C 3.395244 4.195108 6.845486 4.125587 4.815620 22 C 6.639813 7.243177 1.368150 7.994427 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743321 1.475005 9.248445 9.114732 25 C 4.528077 4.168421 7.366841 5.127895 4.802058 26 C 9.115719 9.104484 2.508685 10.478138 10.471449 27 C 8.083073 7.509219 2.482378 9.381938 8.883219 28 C 10.309381 10.096719 3.779164 11.663764 11.475749 29 C 9.405341 8.679552 3.761819 10.686176 10.041435 30 C 10.439409 9.907362 4.267072 11.758588 11.281670 31 C 11.792804 11.132535 5.705490 13.096801 12.495900 32 H 2.764084 3.831343 4.316127 3.979554 4.794501 33 H 4.122070 4.472016 3.633009 5.449173 5.724040 34 H 2.942730 4.213627 4.649271 4.232333 5.214206 35 H 4.573034 3.784624 4.058824 5.593230 4.949804 36 H 3.411230 2.946144 5.332219 4.186741 3.798869 37 H 4.591615 4.581286 4.295046 5.548305 5.534793 38 H 3.968105 2.869803 4.905264 5.021228 4.183406 39 H 3.353201 1.083702 6.545965 3.872586 2.150122 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399052 1.083166 42 H 3.325569 4.698762 7.067340 3.990282 5.210459 43 H 7.553870 8.277743 2.212282 8.899493 9.537675 44 H 5.402888 4.689224 8.110824 5.874918 5.206805 45 H 9.241446 9.497651 2.735817 10.606291 10.838650 46 H 7.310386 6.540967 2.668081 8.565019 7.904671 47 H 11.247522 11.131482 4.656820 12.610486 12.508954 48 H 9.743473 8.762290 4.632232 10.969224 10.090120 21 22 23 24 25 21 C 0.000000 22 C 6.816188 0.000000 23 C 4.762072 8.816990 0.000000 24 C 7.901855 2.538137 9.764023 0.000000 25 C 2.088854 7.688338 5.225823 8.135773 0.000000 26 C 8.987701 3.027552 11.067963 1.400711 9.302630 27 C 8.057191 3.765476 9.706727 1.400392 7.941261 28 C 10.057452 4.409038 12.169334 2.421373 10.168838 29 C 9.232958 4.947554 10.940969 2.420740 8.935937 30 C 10.168133 5.206439 12.112114 2.792237 10.002117 31 C 11.427099 6.620809 13.389048 4.230672 11.116488 32 H 4.774394 4.233342 4.826712 5.696608 5.926569 33 H 3.249132 3.803896 6.104294 4.655693 3.886930 34 H 2.645454 4.416712 5.193213 5.935349 4.133627 35 H 6.318053 4.859671 5.718605 4.846715 6.505303 36 H 5.991675 5.799784 4.319032 6.367233 6.458161 37 H 6.878974 4.684604 5.937452 5.333847 7.534813 38 H 3.772100 5.614024 5.071905 5.602327 3.255196 39 H 4.692556 7.214052 3.374032 7.352006 4.258917 40 H 4.573294 8.508908 2.162247 9.975553 5.821603 41 H 5.656042 9.385070 2.140269 9.782902 5.322678 42 H 1.081180 6.835835 4.883499 8.238902 3.149780 43 H 7.533711 1.079755 9.785989 2.942346 8.472285 44 H 3.132769 8.540835 5.760222 8.750971 1.080327 45 H 9.139730 2.733140 11.313748 2.160953 9.677111 46 H 7.408247 4.024967 8.793171 2.145000 7.176453 47 H 10.934964 5.075458 13.165323 3.406411 11.108178 48 H 9.558102 5.889540 11.092584 3.405886 9.034269 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808071 6.145220 8.076329 7.524020 8.389056 33 H 5.762493 4.920398 6.855404 6.162390 7.026964 34 H 6.969756 6.394998 8.198100 7.714314 8.525844 35 H 6.166416 4.641407 7.104262 5.823581 6.957318 36 H 7.644616 6.332852 8.698389 7.566182 8.664113 37 H 6.465088 5.533142 7.557122 6.773202 7.691362 38 H 6.942760 5.234866 7.799459 6.320795 7.528874 39 H 8.742882 6.938951 9.627171 8.017305 9.304915 40 H 11.146995 10.216020 12.381081 11.547086 12.564306 41 H 11.163825 9.421947 12.094900 10.501540 11.793957 42 H 9.255005 8.556934 10.405217 9.788095 10.647103 43 H 2.921799 4.302912 4.252733 5.302081 5.281044 44 H 9.923987 8.412272 10.688786 9.296992 10.401675 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350938 3.339252 0.000000 34 H 9.903370 2.571711 1.783319 0.000000 35 H 8.205785 3.061775 4.243985 4.689976 0.000000 36 H 9.947371 2.508141 4.738793 4.530842 1.778305 37 H 9.003886 2.491091 4.902689 4.834322 1.775048 38 H 8.707022 4.038077 2.552160 3.501179 3.437445 39 H 10.461380 4.281576 4.512042 4.671557 3.441021 40 H 13.929011 4.518520 6.127573 4.698456 6.482426 41 H 12.944379 5.766881 6.579901 6.222657 5.499215 42 H 11.953245 4.682244 3.641805 2.538200 6.704493 43 H 6.623925 5.170865 4.620514 5.178673 5.922194 44 H 11.427109 6.866353 4.775774 5.185239 7.120083 45 H 4.588472 6.831229 5.977747 6.980231 6.623152 46 H 4.604582 5.578327 4.409352 5.890570 3.798600 47 H 2.671783 8.954798 7.755348 9.041954 8.119768 48 H 2.672732 8.058508 6.643878 8.252355 6.052194 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949077 4.793309 0.000000 39 H 3.060525 4.610975 2.410153 0.000000 40 H 5.014052 6.223892 5.995105 4.955109 0.000000 41 H 4.447177 6.218921 4.745811 2.505543 4.295545 42 H 6.216370 6.996419 4.582047 5.353114 4.200703 43 H 6.845475 5.663104 6.591550 8.268995 9.347220 44 H 7.142476 8.295387 3.773771 4.623073 6.596872 45 H 7.947858 6.665289 7.468883 9.248050 11.187230 46 H 5.510944 4.939010 4.308252 5.914400 9.450784 47 H 9.680886 8.464109 8.836011 10.687828 13.290760 48 H 7.818624 7.195872 6.408936 7.994748 11.886840 41 42 43 44 45 41 H 0.000000 42 H 6.136491 0.000000 43 H 10.426698 7.484633 0.000000 44 H 5.529340 4.165666 9.327971 0.000000 45 H 11.601999 9.284617 2.275499 10.377775 0.000000 46 H 8.398296 7.975418 4.768191 7.616633 4.293026 47 H 13.148799 11.236026 4.712166 11.638212 2.464151 48 H 10.446132 10.204553 6.321602 9.280022 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2237348614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3386 3168. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 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 0.000000223 -0.000003036 -0.000001610 2 9 0.000000039 -0.000002354 -0.000000987 3 9 0.000000215 0.000001204 -0.000001023 4 8 0.000000088 0.000001341 0.000000613 5 7 -0.000000162 -0.000001123 0.000002309 6 7 0.000000144 -0.000000076 -0.000001259 7 7 -0.000000265 0.000000225 0.000003153 8 7 -0.000000138 -0.000001120 0.000004354 9 7 0.000000050 0.000002642 0.000001071 10 6 0.000000013 0.000000130 -0.000000345 11 6 0.000000081 -0.000000452 -0.000001779 12 6 0.000000034 -0.000001374 0.000001107 13 6 0.000000151 0.000000429 -0.000000172 14 6 0.000000236 0.000001016 -0.000002820 15 6 -0.000000024 -0.000001068 -0.000001447 16 6 -0.000000091 -0.000000882 -0.000000759 17 6 -0.000000057 0.000001846 -0.000000234 18 6 0.000000102 -0.000001122 -0.000000915 19 6 0.000000197 -0.000000602 -0.000000933 20 6 0.000000090 0.000002145 -0.000000364 21 6 -0.000000432 -0.000001735 0.000003047 22 6 -0.000000001 -0.000002625 -0.000001275 23 6 -0.000000156 0.000000869 -0.000001002 24 6 0.000000034 -0.000000284 -0.000000521 25 6 -0.000000319 -0.000000011 0.000004358 26 6 -0.000000075 -0.000001092 -0.000000566 27 6 -0.000000023 0.000001162 0.000000118 28 6 0.000000110 -0.000000281 -0.000000190 29 6 0.000000012 0.000002031 0.000000373 30 6 -0.000000003 0.000001216 0.000000304 31 6 -0.000000109 0.000002012 0.000000866 32 1 0.000000082 -0.000001342 -0.000002208 33 1 -0.000000076 -0.000001349 0.000001459 34 1 -0.000000071 -0.000002534 0.000000586 35 1 0.000000139 0.000001932 -0.000002287 36 1 0.000000197 0.000001443 -0.000002984 37 1 0.000000260 0.000000647 -0.000003911 38 1 -0.000000165 0.000001470 0.000001554 39 1 0.000000007 0.000002767 0.000000096 40 1 0.000000047 -0.000001565 -0.000001396 41 1 0.000000026 0.000003305 -0.000000279 42 1 -0.000000126 -0.000003066 0.000002409 43 1 -0.000000012 -0.000003614 -0.000001235 44 1 -0.000000268 0.000000967 0.000005209 45 1 0.000000044 -0.000002201 -0.000001125 46 1 -0.000000048 0.000001826 0.000000090 47 1 0.000000004 -0.000000895 -0.000000323 48 1 -0.000000008 0.000003179 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000068 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= 1.77D-11 DEPred=-5.14D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00284 0.00381 0.00578 0.00628 Eigenvalues --- 0.00883 0.00899 0.01194 0.01458 0.01513 Eigenvalues --- 0.01710 0.01831 0.01944 0.02096 0.02115 Eigenvalues --- 0.02147 0.02156 0.02181 0.02190 0.02196 Eigenvalues --- 0.02204 0.02211 0.02218 0.02233 0.02256 Eigenvalues --- 0.02273 0.02279 0.02281 0.02335 0.02485 Eigenvalues --- 0.02516 0.02624 0.02851 0.03575 0.03984 Eigenvalues --- 0.04878 0.05071 0.05167 0.05533 0.05595 Eigenvalues --- 0.05647 0.05761 0.05920 0.06694 0.07169 Eigenvalues --- 0.07571 0.08343 0.08360 0.09328 0.12441 Eigenvalues --- 0.14241 0.14747 0.15794 0.15934 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16050 0.16077 0.16116 0.16268 0.17130 Eigenvalues --- 0.17806 0.19463 0.20914 0.21674 0.22238 Eigenvalues --- 0.22440 0.22739 0.23527 0.24022 0.24138 Eigenvalues --- 0.24348 0.24501 0.24820 0.24887 0.25034 Eigenvalues --- 0.25315 0.25853 0.26153 0.26906 0.27664 Eigenvalues --- 0.28278 0.28665 0.29416 0.30762 0.31555 Eigenvalues --- 0.32707 0.33491 0.33981 0.34141 0.34373 Eigenvalues --- 0.34520 0.34570 0.34605 0.34867 0.35234 Eigenvalues --- 0.35387 0.35476 0.35504 0.35569 0.35612 Eigenvalues --- 0.35633 0.35724 0.35911 0.36128 0.36253 Eigenvalues --- 0.37193 0.39476 0.40855 0.42095 0.42508 Eigenvalues --- 0.43105 0.43331 0.44593 0.45930 0.46512 Eigenvalues --- 0.46643 0.46830 0.47476 0.47564 0.47670 Eigenvalues --- 0.48093 0.49212 0.49725 0.50351 0.52454 Eigenvalues --- 0.52936 0.53607 0.54538 0.56940 0.60807 Eigenvalues --- 0.63610 0.65822 1.29402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.68831059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55626 0.44374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 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3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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 0.000020 0.000004 NO Predicted change in Energy=-3.178844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570301 2.611275 2 9 0 -3.549740 -0.898610 1.750516 3 9 0 -6.946881 -0.979034 -1.466041 4 8 0 -0.786284 0.289475 -1.237568 5 7 0 -2.181883 2.002425 0.774029 6 7 0 1.563626 -1.046314 0.241183 7 7 0 -1.975587 2.737075 -0.338055 8 7 0 -3.800795 3.472928 0.762415 9 7 0 8.679453 0.813949 -1.719934 10 6 0 -1.504198 -0.187923 -0.127177 11 6 0 -0.870561 -1.549405 0.280157 12 6 0 -1.370792 0.828623 1.032148 13 6 0 -2.977451 -0.400219 -0.488845 14 6 0 -0.778644 -2.495188 -0.919882 15 6 0 0.492555 -1.364307 0.895622 16 6 0 -3.933674 -0.750492 0.461867 17 6 0 -3.426305 -0.253483 -1.801891 18 6 0 2.660454 -0.940691 1.072214 19 6 0 -5.271357 -0.950455 0.169962 20 6 0 -4.760419 -0.446061 -2.148544 21 6 0 -3.280106 2.444264 1.407451 22 6 0 2.403996 -1.186009 2.393533 23 6 0 -5.659035 -0.791073 -1.152003 24 6 0 3.964014 -0.574784 0.486994 25 6 0 -2.969831 3.607834 -0.299342 26 6 0 5.149483 -0.668262 1.227210 27 6 0 4.019599 -0.123428 -0.837500 28 6 0 6.364288 -0.310014 0.664853 29 6 0 5.230589 0.235763 -1.410052 30 6 0 6.406778 0.144770 -0.658318 31 6 0 7.665770 0.515530 -1.247022 32 1 0 -1.528071 -1.981992 1.042071 33 1 0 -0.323297 1.131711 1.105258 34 1 0 -1.695444 0.405597 1.982869 35 1 0 -0.109861 -2.072047 -1.669946 36 1 0 -1.764808 -2.646823 -1.364737 37 1 0 -0.385492 -3.463416 -0.602747 38 1 0 -1.011307 1.229672 -1.350466 39 1 0 -2.700295 0.009841 -2.562142 40 1 0 -5.980349 -1.217478 0.943288 41 1 0 -5.107041 -0.333124 -3.168518 42 1 0 -3.647026 1.993296 2.319014 43 1 0 3.081737 -1.154229 3.233490 44 1 0 -3.091942 4.364678 -1.060513 45 1 0 5.129112 -1.036141 2.247510 46 1 0 3.099790 -0.057585 -1.406850 47 1 0 7.281038 -0.385299 1.238720 48 1 0 5.272541 0.587571 -2.434778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970711 3.352695 6.050803 2.988046 0.000000 6 N 2.561569 5.333518 8.680314 3.081089 4.858762 7 N 5.886850 4.478648 6.308374 2.866062 1.348703 8 N 7.036973 4.488844 5.889299 4.818878 2.187096 9 N 9.348560 12.826927 15.730911 9.492520 11.207183 10 C 3.803961 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347929 2.385806 3.818242 12 C 3.567370 2.871794 6.371918 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955597 4.166420 6.375277 2.802736 5.006690 15 C 1.746355 4.157868 7.814800 2.986792 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277922 17 C 6.213850 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247270 9.937057 4.327633 5.674423 19 C 6.522561 2.337692 2.341945 4.861527 4.316161 20 C 7.364253 4.107702 2.351698 4.143023 4.602756 21 C 5.811148 3.371231 5.781104 4.225919 1.342587 22 C 1.716544 5.995252 10.118204 5.053695 5.815427 23 C 7.468892 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626130 11.091682 5.127026 6.670566 25 C 7.006185 4.984601 6.182028 4.081624 2.085743 26 C 4.703887 8.717992 12.396459 6.498132 7.815809 27 C 4.970799 8.037016 11.017750 4.840150 6.750900 28 C 6.078688 9.990649 13.497241 7.423562 8.854171 29 C 6.288974 9.400541 12.238041 6.019584 7.926919 30 C 6.759037 10.296765 13.425183 7.217798 8.903235 31 C 8.193333 11.694986 14.690516 8.455082 10.162272 32 H 2.792828 2.400574 6.054755 3.302509 4.046591 33 H 3.272729 3.866328 7.412064 2.532302 2.078990 34 H 3.202510 2.278894 6.433488 3.348323 2.061013 35 H 4.394522 4.990920 6.926839 2.494251 5.183398 36 H 4.823689 3.993373 5.444783 3.097664 5.134567 37 H 3.897743 4.704098 7.068894 3.827248 5.915907 38 H 5.159530 4.537545 6.334255 0.973320 2.545757 39 H 6.413493 4.488413 4.495865 2.344382 3.920354 40 H 6.938327 2.580921 2.606896 5.831411 4.982446 41 H 8.317810 5.190555 2.588559 4.773378 5.436453 42 H 5.663634 2.948860 5.835275 4.871974 2.129250 43 H 2.453452 6.800076 11.076527 6.085740 6.612043 44 H 7.964300 5.984452 6.601536 4.685583 3.126338 45 H 4.431239 8.694158 12.634213 6.992492 8.053240 46 H 4.896681 7.408949 10.089012 3.905211 6.074203 47 H 6.782671 10.855006 14.494893 8.465755 9.770570 48 H 7.114451 9.877149 12.357467 6.183166 8.238125 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611935 10.915030 12.999570 0.000000 10 C 3.206878 2.970234 4.412206 10.356031 0.000000 11 C 2.485937 4.469583 5.834610 10.039351 1.555972 12 C 3.570969 2.425989 3.601391 10.420249 1.547642 13 C 4.644540 3.296829 4.152688 11.784447 1.531779 14 C 2.988902 5.398867 6.897966 10.052167 2.545247 15 C 1.294837 4.943179 6.469115 8.866297 2.533184 16 C 5.509675 4.078860 4.236185 12.895686 2.562384 17 C 5.449967 3.631918 4.538948 12.153004 2.550188 18 C 1.380146 6.083395 7.830948 6.863177 4.398810 19 C 6.836025 4.971726 4.698923 14.188373 3.855027 20 C 6.787094 4.600599 4.975242 13.505610 3.841294 21 C 6.083260 2.198704 1.321112 12.468742 3.526661 22 C 2.314811 6.483279 7.928788 7.765424 4.756483 23 C 7.360226 5.165087 5.029887 14.439213 4.321658 24 C 2.458583 6.850400 8.760827 5.388365 5.516178 25 C 6.519623 1.322211 1.355001 12.063569 4.072529 26 C 3.738120 8.050651 9.872839 4.831490 6.807096 27 C 2.836737 6.661394 8.755116 4.834419 5.569654 28 C 4.875243 8.935552 10.846616 3.508631 7.909190 29 C 4.221009 7.702903 9.836907 3.510696 6.868962 30 C 5.067929 8.779900 10.830035 2.596129 7.935763 31 C 6.472270 9.935655 12.011084 1.157693 9.264837 32 H 3.327988 4.937065 5.916049 10.937984 2.141586 33 H 3.008471 2.718530 4.206165 9.440985 2.157512 34 H 3.970271 3.301659 3.915422 11.023429 2.200257 35 H 2.739543 5.327525 7.091271 9.251135 2.806107 36 H 4.027291 5.484966 6.791272 11.008437 2.765079 37 H 3.217710 6.406602 7.851168 10.085494 3.493784 38 H 3.787312 2.055985 4.156646 9.706707 1.936222 39 H 5.211056 3.592988 4.925114 11.439168 2.720076 40 H 7.578509 5.772214 5.175238 15.037594 4.716122 41 H 7.525456 5.219545 5.625349 13.909766 4.717131 42 H 6.380243 3.225978 2.153127 13.024824 3.915773 43 H 3.357114 7.312640 8.653672 7.729461 5.767029 44 H 7.255863 2.101734 2.149595 12.312930 4.911031 45 H 4.091228 8.449796 10.113379 5.636344 7.096437 46 H 2.460365 5.891680 8.049118 5.655991 4.780299 47 H 5.841303 9.895480 11.743925 3.485312 8.892975 48 H 4.856583 7.845506 10.043543 3.488452 7.200737 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861012 4.489590 17 C 3.542057 3.664405 1.395382 3.579566 4.885486 18 C 3.669599 4.402616 5.874946 4.267588 2.215947 19 C 4.442734 4.372972 2.449243 4.874262 5.824134 20 C 4.716668 4.819875 2.436325 4.643605 6.140348 21 C 4.798551 2.529156 3.432000 6.005995 5.385179 22 C 3.914222 4.490116 6.155123 4.777224 2.434981 23 C 5.055258 5.077692 2.789881 5.174563 6.508719 24 C 4.936171 5.543186 7.011895 5.306605 3.583483 25 C 5.598202 3.471859 4.012538 6.514081 6.175617 26 C 6.157454 6.692735 8.310459 6.564324 4.720318 27 C 5.215000 5.784315 7.011197 5.353052 4.121108 28 C 7.350314 7.827060 9.413142 7.635957 5.970095 29 C 6.577816 7.063573 8.284022 6.618855 5.506843 30 C 7.530645 7.988487 9.401568 7.659509 6.298418 31 C 8.914324 9.324811 10.709415 8.971040 7.718790 32 H 1.095429 2.815029 2.635604 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634325 34 H 2.720605 1.090055 2.898663 4.204883 3.016954 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756876 3.746364 39 H 3.722612 3.918788 2.131554 3.558782 4.902928 40 H 5.163318 5.044050 3.425830 5.671127 6.474745 41 H 5.596469 5.740628 3.423493 5.335345 6.995431 42 H 4.941298 2.862469 3.749842 6.234144 5.516854 43 H 4.949646 5.348142 7.151088 5.826767 3.494799 44 H 6.458197 4.454804 4.800434 7.240780 7.035365 45 H 6.334824 6.870459 8.579533 6.860231 4.840759 46 H 4.564559 5.169156 6.155728 4.606658 3.715719 47 H 8.289906 8.739018 10.402946 8.606373 6.867289 48 H 7.048067 7.497437 8.533742 6.958100 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766193 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395253 4.195126 6.845478 4.125600 4.815641 22 C 6.639810 7.243176 1.368150 7.994423 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743323 1.475005 9.248444 9.114734 25 C 4.528072 4.168427 7.366842 5.127891 4.802064 26 C 9.115714 9.104484 2.508685 10.478134 10.471449 27 C 8.083076 7.509224 2.482378 9.381941 8.883223 28 C 10.309377 10.096719 3.779164 11.663761 11.475750 29 C 9.405344 8.679557 3.761819 10.686179 10.041439 30 C 10.439409 9.907365 4.267072 11.758588 11.281673 31 C 11.792804 11.132537 5.705490 13.096801 12.495903 32 H 2.764084 3.831339 4.316128 3.979552 4.794496 33 H 4.122070 4.472017 3.633004 5.449173 5.724041 34 H 2.942730 4.213629 4.649262 4.232335 5.214208 35 H 4.573039 3.784625 4.058824 5.593235 4.949807 36 H 3.411237 2.946142 5.332219 4.186747 3.798868 37 H 4.591618 4.581284 4.295047 5.548308 5.534791 38 H 3.968102 2.869799 4.905271 5.021223 4.183402 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325588 4.698786 7.067326 3.990306 5.210487 43 H 7.553866 8.277742 2.212282 8.899489 9.537673 44 H 5.402881 4.689227 8.110828 5.874910 5.206807 45 H 9.241440 9.497650 2.735818 10.606286 10.838649 46 H 7.310392 6.540974 2.668080 8.565025 7.904677 47 H 11.247517 11.131481 4.656820 12.610482 12.508954 48 H 9.743478 8.762297 4.632232 10.969229 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816177 0.000000 23 C 4.762091 8.816987 0.000000 24 C 7.901847 2.538138 9.764024 0.000000 25 C 2.088854 7.688337 5.225823 8.135775 0.000000 26 C 8.987673 3.027551 11.067962 1.400711 9.302613 27 C 8.057204 3.765478 9.706730 1.400391 7.941288 28 C 10.057427 4.409038 12.169333 2.421374 10.168824 29 C 9.232970 4.947557 10.940973 2.420740 8.935963 30 C 10.168126 5.206441 12.112116 2.792237 10.002123 31 C 11.427093 6.620811 13.389050 4.230672 11.116495 32 H 4.774397 4.233342 4.826708 5.696608 5.926568 33 H 3.249128 3.803894 6.104295 4.655687 3.886931 34 H 2.645453 4.416703 5.193215 5.935340 4.133627 35 H 6.318061 4.859671 5.718609 4.846715 6.505308 36 H 5.991687 5.799784 4.319035 6.367233 6.458164 37 H 6.878980 4.684604 5.937453 5.333848 7.534815 38 H 3.772107 5.614031 5.071900 5.602334 3.255201 39 H 4.692575 7.214053 3.374032 7.352009 4.258927 40 H 4.573304 8.508904 2.162246 9.975551 5.821597 41 H 5.656065 9.385068 2.140268 9.782904 5.322686 42 H 1.081180 6.835818 4.883528 8.238888 3.149780 43 H 7.533699 1.079755 9.785986 2.942348 8.472285 44 H 3.132769 8.540837 5.760218 8.750976 1.080327 45 H 9.139686 2.733137 11.313746 2.160954 9.677078 46 H 7.408280 4.024970 8.793177 2.145000 7.176501 47 H 10.934928 5.075457 13.165321 3.406412 11.108152 48 H 9.558128 5.889543 11.092589 3.405886 9.034311 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808075 6.145217 8.076332 7.524017 8.389056 33 H 5.762473 4.920410 6.855387 6.162399 7.026960 34 H 6.969736 6.395003 8.198082 7.714317 8.525837 35 H 6.166427 4.641392 7.104270 5.823567 6.957316 36 H 7.644626 6.332840 8.698397 7.566170 8.664111 37 H 6.465104 5.533124 7.557135 6.773185 7.691360 38 H 6.942758 5.234885 7.799458 6.320812 7.528881 39 H 8.742884 6.938957 9.627173 8.017311 9.304919 40 H 11.146990 10.216022 12.381077 11.547088 12.564305 41 H 11.163827 9.421952 12.094902 10.501544 11.793961 42 H 9.254971 8.556941 10.405186 9.788100 10.647090 43 H 2.921797 4.302917 4.252733 5.302087 5.281048 44 H 9.923973 8.412303 10.688775 9.297023 10.401685 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150900 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350934 3.339254 0.000000 34 H 9.903364 2.571710 1.783319 0.000000 35 H 8.205781 3.061775 4.243982 4.689974 0.000000 36 H 9.947368 2.508141 4.738792 4.530843 1.778305 37 H 9.003883 2.491090 4.902687 4.834320 1.775048 38 H 8.707029 4.038077 2.552163 3.501180 3.437444 39 H 10.461384 4.281572 4.512043 4.671559 3.441021 40 H 13.929010 4.518519 6.127573 4.698458 6.482431 41 H 12.944383 5.766876 6.579902 6.222659 5.499217 42 H 11.953232 4.682250 3.641799 2.538199 6.704503 43 H 6.623930 5.170864 4.620514 5.178665 5.922193 44 H 11.427121 6.866351 4.775776 5.185239 7.120088 45 H 4.588472 6.831237 5.977716 6.980201 6.623171 46 H 4.604583 5.578320 4.409381 5.890586 3.798570 47 H 2.671783 8.954803 7.755323 9.041930 8.119780 48 H 2.672732 8.058502 6.643896 8.252366 6.052172 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060519 4.610971 2.410151 0.000000 40 H 5.014059 6.223896 5.995101 4.955109 0.000000 41 H 4.447173 6.218918 4.745807 2.505543 4.295545 42 H 6.216387 6.996427 4.582054 5.353137 4.200725 43 H 6.845475 5.663103 6.591558 8.268996 9.347214 44 H 7.142477 8.295389 3.773775 4.623082 6.596862 45 H 7.947877 6.665320 7.468874 9.248051 11.187225 46 H 5.510920 4.938973 4.308285 5.914409 9.450789 47 H 9.680899 8.464129 8.836005 10.687829 13.290755 48 H 7.818604 7.195844 6.408960 7.994755 11.886844 41 42 43 44 45 41 H 0.000000 42 H 6.136521 0.000000 43 H 10.426697 7.484613 0.000000 44 H 5.529346 4.165666 9.327974 0.000000 45 H 11.602001 9.284567 2.275488 10.377745 0.000000 46 H 8.398302 7.975443 4.768198 7.616685 4.293026 47 H 13.148801 11.235983 4.712164 11.638189 2.464151 48 H 10.446137 10.204571 6.321610 9.280071 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2235429854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2305 2041. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000051 -0.000002989 -0.000001730 2 9 0.000000031 -0.000002329 -0.000001003 3 9 0.000000051 0.000001173 -0.000001079 4 8 -0.000000040 0.000001397 0.000000459 5 7 -0.000000129 -0.000001027 0.000002332 6 7 0.000000127 -0.000000224 -0.000001022 7 7 -0.000000290 0.000000135 0.000003525 8 7 -0.000000463 -0.000001113 0.000004112 9 7 -0.000000054 0.000002640 0.000001133 10 6 -0.000000037 0.000000035 -0.000000060 11 6 0.000000111 -0.000000403 -0.000001679 12 6 -0.000000081 -0.000001236 0.000001123 13 6 -0.000000019 0.000000301 -0.000000371 14 6 0.000000186 0.000000992 -0.000002809 15 6 0.000000052 -0.000001060 -0.000001472 16 6 0.000000081 -0.000000855 -0.000000818 17 6 0.000000080 0.000001839 -0.000000104 18 6 0.000000102 -0.000001043 -0.000000997 19 6 0.000000128 -0.000000613 -0.000000984 20 6 0.000000037 0.000002145 -0.000000453 21 6 0.000000008 -0.000002070 0.000002965 22 6 0.000000105 -0.000002641 -0.000001342 23 6 0.000000044 0.000000912 -0.000000832 24 6 0.000000001 -0.000000301 -0.000000544 25 6 -0.000000134 0.000000127 0.000004296 26 6 -0.000000094 -0.000001123 -0.000000671 27 6 -0.000000021 0.000001259 0.000000128 28 6 0.000000018 -0.000000438 -0.000000019 29 6 -0.000000256 0.000002058 0.000000355 30 6 -0.000000106 0.000001200 0.000000376 31 6 0.000000252 0.000002094 0.000000647 32 1 0.000000143 -0.000001350 -0.000002226 33 1 -0.000000143 -0.000001362 0.000001454 34 1 -0.000000038 -0.000002464 0.000000553 35 1 0.000000155 0.000001927 -0.000002309 36 1 0.000000196 0.000001443 -0.000002998 37 1 0.000000254 0.000000653 -0.000003943 38 1 -0.000000073 0.000001467 0.000001541 39 1 -0.000000002 0.000002787 0.000000108 40 1 0.000000067 -0.000001575 -0.000001353 41 1 0.000000026 0.000003319 -0.000000316 42 1 -0.000000212 -0.000003025 0.000002456 43 1 0.000000059 -0.000003586 -0.000001195 44 1 -0.000000343 0.000001016 0.000005213 45 1 0.000000075 -0.000002316 -0.000001071 46 1 0.000000037 0.000001910 0.000000098 47 1 0.000000068 -0.000000976 -0.000000297 48 1 -0.000000010 0.000003289 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005213 RMS 0.000001489 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 0.000000075 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= -5.05D-11 DEPred=-3.18D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00231 0.00339 0.00379 0.00557 0.00580 Eigenvalues --- 0.00862 0.00889 0.01186 0.01459 0.01510 Eigenvalues --- 0.01719 0.01822 0.01943 0.02096 0.02112 Eigenvalues --- 0.02148 0.02157 0.02179 0.02188 0.02197 Eigenvalues --- 0.02204 0.02212 0.02218 0.02231 0.02250 Eigenvalues --- 0.02273 0.02278 0.02281 0.02333 0.02482 Eigenvalues --- 0.02509 0.02621 0.02852 0.03578 0.03986 Eigenvalues --- 0.04879 0.05065 0.05175 0.05494 0.05556 Eigenvalues --- 0.05647 0.05755 0.05921 0.06602 0.07101 Eigenvalues --- 0.07571 0.08318 0.08343 0.09317 0.12443 Eigenvalues --- 0.13993 0.14714 0.15708 0.15924 0.15996 Eigenvalues --- 0.16000 0.16004 0.16004 0.16009 0.16012 Eigenvalues --- 0.16034 0.16075 0.16114 0.16264 0.17125 Eigenvalues --- 0.17841 0.19325 0.20921 0.21632 0.22222 Eigenvalues --- 0.22419 0.22713 0.23514 0.24028 0.24124 Eigenvalues --- 0.24352 0.24586 0.24803 0.24875 0.25033 Eigenvalues --- 0.25171 0.25839 0.26170 0.26959 0.27545 Eigenvalues --- 0.28260 0.28609 0.29419 0.30630 0.31551 Eigenvalues --- 0.32571 0.33523 0.33964 0.34144 0.34409 Eigenvalues --- 0.34517 0.34571 0.34607 0.34873 0.35239 Eigenvalues --- 0.35329 0.35474 0.35503 0.35543 0.35622 Eigenvalues --- 0.35624 0.35720 0.35909 0.36110 0.36259 Eigenvalues --- 0.37128 0.39435 0.40758 0.42098 0.42522 Eigenvalues --- 0.43098 0.43291 0.44510 0.45865 0.46432 Eigenvalues --- 0.46581 0.46807 0.47445 0.47571 0.47671 Eigenvalues --- 0.48079 0.48545 0.49725 0.50324 0.52430 Eigenvalues --- 0.52937 0.53604 0.54502 0.56944 0.60829 Eigenvalues --- 0.63773 0.65598 1.29272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.09076962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31051574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 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A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 -0.00000 0.00000 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D102 0.02355 0.00000 0.00000 0.00001 0.00001 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00001 0.00001 -3.11837 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.069235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570273 2.611287 2 9 0 -3.549742 -0.898611 1.750519 3 9 0 -6.946877 -0.979055 -1.466044 4 8 0 -0.786284 0.289473 -1.237563 5 7 0 -2.181890 2.002432 0.774020 6 7 0 1.563627 -1.046311 0.241188 7 7 0 -1.975582 2.737079 -0.338064 8 7 0 -3.800808 3.472927 0.762380 9 7 0 8.679457 0.813942 -1.719938 10 6 0 -1.504200 -0.187922 -0.127171 11 6 0 -0.870560 -1.549400 0.280171 12 6 0 -1.370800 0.828631 1.032149 13 6 0 -2.977451 -0.400224 -0.488842 14 6 0 -0.778644 -2.495190 -0.919863 15 6 0 0.492558 -1.364296 0.895632 16 6 0 -3.933674 -0.750498 0.461869 17 6 0 -3.426303 -0.253490 -1.801889 18 6 0 2.660457 -0.940683 1.072217 19 6 0 -5.271356 -0.950466 0.169963 20 6 0 -4.760416 -0.446073 -2.148544 21 6 0 -3.280124 2.444266 1.407425 22 6 0 2.404001 -1.185988 2.393539 23 6 0 -5.659032 -0.791088 -1.152003 24 6 0 3.964017 -0.574783 0.486993 25 6 0 -2.969830 3.607834 -0.299366 26 6 0 5.149495 -0.668333 1.227185 27 6 0 4.019592 -0.123358 -0.837478 28 6 0 6.364301 -0.310088 0.664827 29 6 0 5.230582 0.235830 -1.410031 30 6 0 6.406780 0.144766 -0.658320 31 6 0 7.665774 0.515524 -1.247025 32 1 0 -1.528067 -1.981983 1.042089 33 1 0 -0.323306 1.131721 1.105263 34 1 0 -1.695456 0.405611 1.982871 35 1 0 -0.109865 -2.072052 -1.669932 36 1 0 -1.764809 -2.646831 -1.364713 37 1 0 -0.385488 -3.463415 -0.602723 38 1 0 -1.011302 1.229671 -1.350462 39 1 0 -2.700293 0.009836 -2.562138 40 1 0 -5.980347 -1.217491 0.943289 41 1 0 -5.107037 -0.333139 -3.168519 42 1 0 -3.647053 1.993300 2.318985 43 1 0 3.081744 -1.154195 3.233494 44 1 0 -3.091935 4.364677 -1.060540 45 1 0 5.129130 -1.036271 2.247464 46 1 0 3.099775 -0.057462 -1.406811 47 1 0 7.281058 -0.385429 1.238675 48 1 0 5.272527 0.587693 -2.434738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540696 4.239915 6.293987 0.000000 5 N 4.970710 3.352703 6.050806 2.988044 0.000000 6 N 2.561569 5.333520 8.680314 3.081089 4.858769 7 N 5.886843 4.478660 6.308388 2.866061 1.348703 8 N 7.036976 4.488852 5.889292 4.818870 2.187096 9 N 9.348558 12.826933 15.730912 9.492524 11.207193 10 C 3.803958 2.866189 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347928 2.385806 3.818243 12 C 3.567368 2.871795 6.371918 2.404983 1.449933 13 C 4.983810 2.364454 4.128718 2.416087 2.828514 14 C 3.955599 4.166412 6.375271 2.802738 5.006689 15 C 1.746355 4.157870 7.814801 2.986789 4.301432 16 C 5.213869 1.352761 3.584477 3.725006 3.277927 17 C 6.213851 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247274 9.937057 4.327631 5.674431 19 C 6.522565 2.337692 2.341945 4.861527 4.316166 20 C 7.364255 4.107702 2.351698 4.143023 4.602755 21 C 5.811153 3.371237 5.781093 4.225912 1.342586 22 C 1.716544 5.995258 10.118208 5.053692 5.815433 23 C 7.468895 3.589610 1.338842 4.991853 4.858377 24 C 3.982970 7.626135 11.091682 5.127026 6.670577 25 C 7.006181 4.984614 6.182038 4.081619 2.085744 26 C 4.703887 8.718005 12.396460 6.498142 7.815852 27 C 4.970797 8.037012 11.017747 4.840139 6.750873 28 C 6.078687 9.990662 13.497243 7.423572 8.854210 29 C 6.288971 9.400538 12.238039 6.019577 7.926897 30 C 6.759035 10.296770 13.425184 7.217800 8.903245 31 C 8.193332 11.694992 14.690517 8.455085 10.162283 32 H 2.792828 2.400570 6.054758 3.302509 4.046592 33 H 3.272722 3.866328 7.412064 2.532304 2.078989 34 H 3.202515 2.278894 6.433485 3.348324 2.061013 35 H 4.394525 4.990912 6.926828 2.494251 5.183397 36 H 4.823690 3.993361 5.444775 3.097669 5.134567 37 H 3.897747 4.704091 7.068889 3.827248 5.915907 38 H 5.159519 4.537548 6.334263 0.973320 2.545753 39 H 6.413492 4.488413 4.495865 2.344382 3.920348 40 H 6.938330 2.580920 2.606897 5.831410 4.982453 41 H 8.317812 5.190555 2.588559 4.773378 5.436450 42 H 5.663645 2.948860 5.835253 4.871967 2.129250 43 H 2.453454 6.800084 11.076532 6.085735 6.612045 44 H 7.964294 5.984466 6.601551 4.685579 3.126339 45 H 4.431238 8.694177 12.634214 6.992506 8.053308 46 H 4.896679 7.408937 10.089007 3.905185 6.074139 47 H 6.782670 10.855024 14.494896 8.465770 9.770627 48 H 7.114448 9.877141 12.357463 6.183151 8.238079 6 7 8 9 10 6 N 0.000000 7 N 5.213020 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611937 10.915030 12.999581 0.000000 10 C 3.206880 2.970237 4.412201 10.356037 0.000000 11 C 2.485937 4.469585 5.834607 10.039354 1.555972 12 C 3.570979 2.425988 3.601391 10.420262 1.547642 13 C 4.644541 3.296838 4.152682 11.784451 1.531779 14 C 2.988900 5.398869 6.897959 10.052172 2.545246 15 C 1.294836 4.943177 6.469117 8.866298 2.533184 16 C 5.509676 4.078873 4.236186 12.895690 2.562383 17 C 5.449966 3.631924 4.538932 12.153006 2.550189 18 C 1.380146 6.083395 7.830958 6.863177 4.398812 19 C 6.836026 4.971741 4.698923 14.188377 3.855026 20 C 6.787093 4.600608 4.975227 13.505611 3.841294 21 C 6.083269 2.198704 1.321112 12.468758 3.526656 22 C 2.314811 6.483275 7.928797 7.765420 4.756485 23 C 7.360226 5.165100 5.029878 14.439215 4.321657 24 C 2.458583 6.850401 8.760839 5.388364 5.516181 25 C 6.519625 1.322211 1.355001 12.063571 4.072529 26 C 3.738115 8.050687 9.872892 4.831491 6.807108 27 C 2.836746 6.661353 8.755082 4.834419 5.569648 28 C 4.875240 8.935584 10.846665 3.508631 7.909202 29 C 4.221015 7.702867 9.836878 3.510697 6.868958 30 C 5.067930 8.779900 10.830046 2.596129 7.935767 31 C 6.472272 9.935656 12.011096 1.157693 9.264843 32 H 3.327987 4.937068 5.916048 10.937986 2.141587 33 H 3.008482 2.718526 4.206166 9.441000 2.157512 34 H 3.970285 3.301659 3.915422 11.023445 2.200258 35 H 2.739543 5.327524 7.091262 9.251142 2.806106 36 H 4.027290 5.484972 6.791262 11.008443 2.765079 37 H 3.217705 6.406604 7.851163 10.085494 3.493783 38 H 3.787308 2.055983 4.156638 9.706706 1.936223 39 H 5.211055 3.592988 4.925094 11.439169 2.720076 40 H 7.578509 5.772230 5.175243 15.037598 4.716121 41 H 7.525455 5.219552 5.625330 13.909766 4.717131 42 H 6.380256 3.225978 2.153127 13.024847 3.915767 43 H 3.357114 7.312632 8.653680 7.729453 5.767029 44 H 7.255863 2.101735 2.149595 12.312928 4.911032 45 H 4.091217 8.449856 10.113463 5.636346 7.096453 46 H 2.460381 5.891598 8.049042 5.655991 4.780281 47 H 5.841298 9.895532 11.743999 3.485313 8.892991 48 H 4.856592 7.845444 10.043483 3.488452 7.200727 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067477 0.000000 15 C 1.507031 2.880914 3.858388 2.488151 0.000000 16 C 3.170793 3.063853 1.393164 3.861004 4.489591 17 C 3.542059 3.664403 1.395382 3.579565 4.885487 18 C 3.669598 4.402626 5.874947 4.267586 2.215946 19 C 4.442733 4.372973 2.449243 4.874254 5.824135 20 C 4.716670 4.819873 2.436325 4.643603 6.140348 21 C 4.798549 2.529155 3.431991 6.005989 5.385184 22 C 3.914223 4.490122 6.155126 4.777224 2.434982 23 C 5.055257 5.077691 2.789881 5.174557 6.508719 24 C 4.936171 5.543197 7.011897 5.306604 3.583483 25 C 5.598202 3.471859 4.012542 6.514079 6.175616 26 C 6.157448 6.692771 8.310468 6.564301 4.720313 27 C 5.215009 5.784299 7.011191 5.353078 4.121112 28 C 7.350310 7.827093 9.413150 7.635940 5.970091 29 C 6.577823 7.063561 8.284018 6.618877 5.506847 30 C 7.530647 7.988499 9.401571 7.659511 6.298418 31 C 8.914327 9.324823 10.709419 8.971044 7.718791 32 H 1.095429 2.815028 2.635607 2.162006 2.117997 33 H 2.858089 1.092910 3.454347 4.178870 2.634327 34 H 2.720608 1.090055 2.898663 4.204884 3.016963 35 H 2.157481 4.159947 3.523214 1.090374 2.728727 36 H 2.170180 4.240168 2.699054 1.092432 3.442348 37 H 2.162927 4.697372 4.014272 1.092066 2.724396 38 H 3.225214 2.442725 2.695308 3.756878 3.746358 39 H 3.722615 3.918785 2.131554 3.558786 4.902928 40 H 5.163315 5.044050 3.425830 5.671117 6.474745 41 H 5.596471 5.740626 3.423493 5.335345 6.995432 42 H 4.941295 2.862469 3.749829 6.234136 5.516862 43 H 4.949647 5.348146 7.151091 5.826769 3.494800 44 H 6.458197 4.454803 4.800440 7.240779 7.035363 45 H 6.334810 6.870512 8.579544 6.860189 4.840749 46 H 4.564575 5.169113 6.155715 4.606710 3.715729 47 H 8.289899 8.739064 10.402958 8.606345 6.867284 48 H 7.048079 7.497410 8.533735 6.958138 6.144081 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427127 0.000000 21 C 3.395250 4.195111 6.845491 4.125595 4.815625 22 C 6.639814 7.243177 1.368150 7.994427 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743322 1.475005 9.248446 9.114733 25 C 4.528083 4.168425 7.366844 5.127904 4.802064 26 C 9.115724 9.104487 2.508684 10.478141 10.471451 27 C 8.083072 7.509219 2.482378 9.381937 8.883219 28 C 10.309386 10.096723 3.779163 11.663768 11.475752 29 C 9.405341 8.679553 3.761819 10.686177 10.041436 30 C 10.439412 9.907365 4.267071 11.758591 11.281673 31 C 11.792808 11.132539 5.705490 13.096805 12.495903 32 H 2.764083 3.831344 4.316127 3.979553 4.794501 33 H 4.122070 4.472016 3.633014 5.449173 5.724041 34 H 2.942729 4.213627 4.649277 4.232333 5.214205 35 H 4.573030 3.784620 4.058825 5.593224 4.949799 36 H 3.411225 2.946144 5.332218 4.186735 3.798867 37 H 4.591612 4.581285 4.295042 5.548302 5.534791 38 H 3.968107 2.869806 4.905265 5.021230 4.183409 39 H 3.353201 1.083702 6.545965 3.872586 2.150122 40 H 2.153768 3.871491 8.646199 1.082592 3.412147 41 H 3.838057 2.167692 8.870564 3.399052 1.083166 42 H 3.325577 4.698766 7.067346 3.990291 5.210464 43 H 7.553871 8.277743 2.212281 8.899495 9.537675 44 H 5.402894 4.689228 8.110827 5.874926 5.206812 45 H 9.241452 9.497654 2.735816 10.606294 10.838651 46 H 7.310381 6.540964 2.668081 8.565016 7.904670 47 H 11.247529 11.131487 4.656819 12.610492 12.508958 48 H 9.743471 8.762290 4.632232 10.969224 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816190 0.000000 23 C 4.762079 8.816990 0.000000 24 C 7.901862 2.538137 9.764024 0.000000 25 C 2.088854 7.688338 5.225831 8.135779 0.000000 26 C 8.987726 3.027553 11.067965 1.400711 9.302656 27 C 8.057179 3.765473 9.706727 1.400392 7.941246 28 C 10.057477 4.409038 12.169337 2.421373 10.168863 29 C 9.232950 4.947552 10.940970 2.420740 8.935925 30 C 10.168142 5.206437 12.112117 2.792237 10.002126 31 C 11.427109 6.620808 13.389051 4.230672 11.116497 32 H 4.774396 4.233342 4.826711 5.696607 5.926571 33 H 3.249131 3.803897 6.104295 4.655701 3.886929 34 H 2.645454 4.416717 5.193213 5.935357 4.133627 35 H 6.318054 4.859673 5.718599 4.846716 6.505303 36 H 5.991677 5.799785 4.319027 6.367232 6.458163 37 H 6.878976 4.684604 5.937449 5.333842 7.534814 38 H 3.772100 5.614022 5.071908 5.602329 3.255196 39 H 4.692557 7.214052 3.374033 7.352007 4.258918 40 H 4.573303 8.508908 2.162247 9.975554 5.821612 41 H 5.656046 9.385070 2.140269 9.782902 5.322684 42 H 1.081180 6.835839 4.883506 8.238910 3.149780 43 H 7.533711 1.079755 9.785990 2.942345 8.472283 44 H 3.132769 8.540834 5.760231 8.750976 1.080327 45 H 9.139768 2.733144 11.313749 2.160953 9.677149 46 H 7.408217 4.024963 8.793170 2.145000 7.176416 47 H 10.934999 5.075459 13.165326 3.406411 11.108215 48 H 9.558081 5.889537 11.092584 3.405886 9.034242 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808066 6.145224 8.076325 7.524024 8.389056 33 H 5.762517 4.920389 6.855427 6.162385 7.026974 34 H 6.969775 6.394994 8.198118 7.714312 8.525853 35 H 6.166407 4.641422 7.104254 5.823593 6.957320 36 H 7.644605 6.332865 8.698381 7.566194 8.664115 37 H 6.465066 5.533156 7.557103 6.773213 7.691358 38 H 6.942773 5.234857 7.799471 6.320789 7.528879 39 H 8.742885 6.938951 9.627175 8.017306 9.304919 40 H 11.146998 10.216019 12.381085 11.547086 12.564308 41 H 11.163826 9.421948 12.094902 10.501541 11.793959 42 H 9.255030 8.556924 10.405241 9.788088 10.647112 43 H 2.921802 4.302906 4.252734 5.302075 5.281040 44 H 9.924013 8.412255 10.688812 9.296978 10.401684 45 H 1.084787 3.403139 2.134884 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406767 2.155008 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350949 3.339250 0.000000 34 H 9.903380 2.571710 1.783319 0.000000 35 H 8.205787 3.061775 4.243987 4.689977 0.000000 36 H 9.947373 2.508140 4.738794 4.530842 1.778305 37 H 9.003883 2.491091 4.902689 4.834323 1.775048 38 H 8.707028 4.038077 2.552159 3.501178 3.437445 39 H 10.461385 4.281578 4.512042 4.671557 3.441019 40 H 13.929014 4.518518 6.127573 4.698456 6.482420 41 H 12.944383 5.766882 6.579902 6.222656 5.499210 42 H 11.953255 4.682247 3.641804 2.538200 6.704495 43 H 6.623922 5.170865 4.620513 5.178677 5.922196 44 H 11.427119 6.866354 4.775774 5.185239 7.120083 45 H 4.588474 6.831220 5.977781 6.980258 6.623133 46 H 4.604583 5.578335 4.409326 5.890554 3.798631 47 H 2.671784 8.954793 7.755378 9.041978 8.119755 48 H 2.672732 8.058514 6.643863 8.252346 6.052216 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949081 4.793309 0.000000 39 H 3.060528 4.610976 2.410155 0.000000 40 H 5.014045 6.223887 5.995107 4.955109 0.000000 41 H 4.447175 6.218919 4.745814 2.505543 4.295545 42 H 6.216373 6.996422 4.582047 5.353116 4.200712 43 H 6.845476 5.663105 6.591547 8.268994 9.347221 44 H 7.142480 8.295389 3.773771 4.623074 6.596882 45 H 7.947837 6.665254 7.468900 9.248052 11.187234 46 H 5.510969 4.939042 4.308229 5.914398 9.450781 47 H 9.680871 8.464081 8.836029 10.687833 13.290765 48 H 7.818644 7.195894 6.408923 7.994749 11.886839 41 42 43 44 45 41 H 0.000000 42 H 6.136495 0.000000 43 H 10.426698 7.484635 0.000000 44 H 5.529347 4.165666 9.327968 0.000000 45 H 11.601999 9.284654 2.275511 10.377815 0.000000 46 H 8.398296 7.975392 4.768183 7.616593 4.293026 47 H 13.148801 11.236059 4.712169 11.638251 2.464152 48 H 10.446134 10.204535 6.321595 9.279992 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233251582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2303 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3481 2672. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000294 -0.000003113 -0.000001604 2 9 0.000000004 -0.000002380 -0.000001006 3 9 0.000000263 0.000001233 -0.000000993 4 8 0.000000107 0.000001307 0.000000637 5 7 -0.000000109 -0.000001234 0.000002247 6 7 0.000000281 -0.000000006 -0.000001406 7 7 -0.000000248 0.000000381 0.000003246 8 7 -0.000000102 -0.000001030 0.000004340 9 7 0.000000113 0.000002662 0.000001030 10 6 -0.000000005 0.000000168 -0.000000385 11 6 0.000000051 -0.000000476 -0.000001776 12 6 0.000000074 -0.000001372 0.000001142 13 6 0.000000232 0.000000497 -0.000000234 14 6 0.000000279 0.000001037 -0.000002796 15 6 -0.000000170 -0.000001069 -0.000001366 16 6 -0.000000191 -0.000000848 -0.000000705 17 6 -0.000000046 0.000001820 -0.000000177 18 6 0.000000072 -0.000001184 -0.000000916 19 6 0.000000290 -0.000000603 -0.000000851 20 6 0.000000089 0.000002145 -0.000000299 21 6 -0.000000501 -0.000001745 0.000003106 22 6 -0.000000032 -0.000002589 -0.000001255 23 6 -0.000000212 0.000000838 -0.000001139 24 6 -0.000000000 -0.000000247 -0.000000568 25 6 -0.000000447 -0.000000081 0.000004261 26 6 -0.000000070 -0.000001104 -0.000000565 27 6 -0.000000007 0.000001119 0.000000204 28 6 0.000000228 -0.000000183 -0.000000352 29 6 0.000000167 0.000002037 0.000000415 30 6 0.000000008 0.000001197 0.000000324 31 6 -0.000000356 0.000001937 0.000001021 32 1 0.000000095 -0.000001337 -0.000002217 33 1 -0.000000052 -0.000001379 0.000001470 34 1 -0.000000067 -0.000002542 0.000000551 35 1 0.000000143 0.000001941 -0.000002295 36 1 0.000000207 0.000001456 -0.000002975 37 1 0.000000257 0.000000639 -0.000003894 38 1 -0.000000207 0.000001454 0.000001539 39 1 0.000000016 0.000002765 0.000000093 40 1 0.000000017 -0.000001558 -0.000001422 41 1 0.000000020 0.000003307 -0.000000265 42 1 -0.000000115 -0.000003094 0.000002393 43 1 -0.000000052 -0.000003617 -0.000001249 44 1 -0.000000236 0.000000949 0.000005214 45 1 0.000000034 -0.000002187 -0.000001150 46 1 -0.000000084 0.000001807 0.000000087 47 1 -0.000000037 -0.000000873 -0.000000375 48 1 0.000000005 0.000003154 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005214 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000088 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= 4.41D-11 DEPred=-4.07D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00285 0.00380 0.00578 0.00633 Eigenvalues --- 0.00881 0.00911 0.01192 0.01460 0.01512 Eigenvalues --- 0.01719 0.01835 0.01944 0.02096 0.02114 Eigenvalues --- 0.02147 0.02156 0.02181 0.02190 0.02196 Eigenvalues --- 0.02205 0.02211 0.02218 0.02233 0.02258 Eigenvalues --- 0.02273 0.02281 0.02282 0.02336 0.02485 Eigenvalues --- 0.02516 0.02631 0.02852 0.03611 0.03985 Eigenvalues --- 0.04876 0.05046 0.05161 0.05531 0.05574 Eigenvalues --- 0.05647 0.05763 0.05920 0.06690 0.07155 Eigenvalues --- 0.07585 0.08355 0.08367 0.09325 0.12455 Eigenvalues --- 0.14176 0.14763 0.15825 0.15937 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16067 0.16082 0.16116 0.16260 0.17127 Eigenvalues --- 0.17828 0.19503 0.20936 0.21667 0.22246 Eigenvalues --- 0.22437 0.22739 0.23529 0.24035 0.24143 Eigenvalues --- 0.24350 0.24549 0.24831 0.24886 0.25032 Eigenvalues --- 0.25335 0.25855 0.26182 0.26944 0.27680 Eigenvalues --- 0.28281 0.28676 0.29417 0.30821 0.31553 Eigenvalues --- 0.32706 0.33418 0.34014 0.34153 0.34407 Eigenvalues --- 0.34524 0.34569 0.34604 0.34864 0.35235 Eigenvalues --- 0.35393 0.35475 0.35503 0.35574 0.35623 Eigenvalues --- 0.35635 0.35726 0.35912 0.36141 0.36252 Eigenvalues --- 0.37165 0.39513 0.40833 0.42107 0.42517 Eigenvalues --- 0.43114 0.43321 0.44573 0.45930 0.46499 Eigenvalues --- 0.46641 0.46857 0.47486 0.47572 0.47673 Eigenvalues --- 0.48080 0.49369 0.49734 0.50372 0.52490 Eigenvalues --- 0.52953 0.53625 0.54548 0.56931 0.60828 Eigenvalues --- 0.63504 0.65930 1.29428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.29338483D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49696 0.50304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 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1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 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-2.94350 D43 1.25913 -0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85074 0.00000 0.00000 0.00000 0.00000 -0.85074 D45 -0.83197 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91252 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26080 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 0.00000 0.00000 0.00000 0.00000 0.10900 D50 1.18990 -0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21621 D54 1.10973 -0.00000 0.00000 -0.00000 0.00000 1.10973 D55 -0.99054 -0.00000 0.00000 -0.00000 0.00000 -0.99054 D56 -3.08498 -0.00000 0.00000 -0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 -0.00000 0.00000 -1.05509 D58 3.12782 0.00000 0.00000 -0.00000 0.00000 3.12782 D59 1.03338 0.00000 0.00000 -0.00000 0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 0.00000 -3.12394 D61 1.05897 -0.00000 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0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 -0.00000 -0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 -0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12538 0.00000 -0.00000 0.00000 -0.00000 -3.12539 D87 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D89 -2.95275 -0.00000 -0.00003 0.00000 -0.00003 -2.95278 D90 0.18918 -0.00000 -0.00003 0.00000 -0.00003 0.18915 D91 0.19851 -0.00000 -0.00004 0.00000 -0.00003 0.19848 D92 -2.94274 -0.00000 -0.00004 0.00000 -0.00003 -2.94278 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D102 0.02355 -0.00000 -0.00000 -0.00000 -0.00000 0.02355 D103 0.00880 0.00000 -0.00000 -0.00000 -0.00000 0.00880 D104 -3.11837 -0.00000 -0.00000 0.00000 -0.00000 -3.11838 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00723 0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.735639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745254 -1.570285 2.611281 2 9 0 -3.549741 -0.898608 1.750517 3 9 0 -6.946878 -0.979048 -1.466044 4 8 0 -0.786284 0.289475 -1.237566 5 7 0 -2.181888 2.002429 0.774025 6 7 0 1.563627 -1.046311 0.241185 7 7 0 -1.975590 2.737076 -0.338061 8 7 0 -3.800802 3.472929 0.762403 9 7 0 8.679457 0.813940 -1.719937 10 6 0 -1.504199 -0.187921 -0.127174 11 6 0 -0.870560 -1.549401 0.280163 12 6 0 -1.370796 0.828628 1.032148 13 6 0 -2.977451 -0.400221 -0.488844 14 6 0 -0.778643 -2.495188 -0.919873 15 6 0 0.492557 -1.364300 0.895627 16 6 0 -3.933675 -0.750493 0.461867 17 6 0 -3.426304 -0.253488 -1.801891 18 6 0 2.660456 -0.940686 1.072216 19 6 0 -5.271356 -0.950461 0.169962 20 6 0 -4.760417 -0.446069 -2.148545 21 6 0 -3.280114 2.444266 1.407442 22 6 0 2.403998 -1.185996 2.393536 23 6 0 -5.659033 -0.791082 -1.152004 24 6 0 3.964016 -0.574783 0.486994 25 6 0 -2.969836 3.607834 -0.299353 26 6 0 5.149489 -0.668299 1.227198 27 6 0 4.019596 -0.123392 -0.837488 28 6 0 6.364295 -0.310053 0.664840 29 6 0 5.230586 0.235796 -1.410041 30 6 0 6.406780 0.144766 -0.658319 31 6 0 7.665773 0.515523 -1.247024 32 1 0 -1.528069 -1.981986 1.042079 33 1 0 -0.323302 1.131718 1.105259 34 1 0 -1.695449 0.405604 1.982869 35 1 0 -0.109861 -2.072048 -1.669939 36 1 0 -1.764807 -2.646826 -1.364726 37 1 0 -0.385488 -3.463414 -0.602735 38 1 0 -1.011308 1.229672 -1.350466 39 1 0 -2.700293 0.009836 -2.562141 40 1 0 -5.980348 -1.217484 0.943288 41 1 0 -5.107038 -0.333136 -3.168520 42 1 0 -3.647035 1.993300 2.319005 43 1 0 3.081739 -1.154209 3.233493 44 1 0 -3.091946 4.364676 -1.060525 45 1 0 5.129121 -1.036208 2.247487 46 1 0 3.099783 -0.057521 -1.406829 47 1 0 7.281049 -0.385368 1.238697 48 1 0 5.272535 0.587632 -2.434757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540699 4.239915 6.293987 0.000000 5 N 4.970710 3.352697 6.050805 2.988046 0.000000 6 N 2.561570 5.333520 8.680314 3.081089 4.858767 7 N 5.886847 4.478650 6.308378 2.866061 1.348703 8 N 7.036973 4.488845 5.889300 4.818876 2.187096 9 N 9.348559 12.826931 15.730912 9.492523 11.207192 10 C 3.803959 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347928 2.385806 3.818242 12 C 3.567368 2.871794 6.371919 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955598 4.166418 6.375274 2.802737 5.006690 15 C 1.746355 4.157870 7.814800 2.986791 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277923 17 C 6.213850 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247272 9.937057 4.327633 5.674428 19 C 6.522562 2.337692 2.341945 4.861527 4.316163 20 C 7.364253 4.107702 2.351698 4.143023 4.602757 21 C 5.811148 3.371233 5.781104 4.225918 1.342586 22 C 1.716544 5.995255 10.118205 5.053694 5.815430 23 C 7.468893 3.589610 1.338842 4.991854 4.858377 24 C 3.982970 7.626133 11.091682 5.127027 6.670573 25 C 7.006183 4.984604 6.182031 4.081623 2.085743 26 C 4.703887 8.717999 12.396460 6.498138 7.815833 27 C 4.970797 8.037014 11.017748 4.840145 6.750888 28 C 6.078688 9.990656 13.497242 7.423568 8.854193 29 C 6.288972 9.400540 12.238040 6.019581 7.926910 30 C 6.759036 10.296768 13.425184 7.217800 8.903243 31 C 8.193333 11.694990 14.690517 8.455085 10.162281 32 H 2.792828 2.400573 6.054755 3.302509 4.046591 33 H 3.272726 3.866328 7.412064 2.532302 2.078989 34 H 3.202510 2.278894 6.433488 3.348324 2.061013 35 H 4.394523 4.990918 6.926834 2.494251 5.183398 36 H 4.823689 3.993370 5.444779 3.097667 5.134567 37 H 3.897745 4.704097 7.068891 3.827248 5.915907 38 H 5.159526 4.537546 6.334256 0.973320 2.545756 39 H 6.413492 4.488413 4.495865 2.344382 3.920353 40 H 6.938328 2.580921 2.606896 5.831411 4.982448 41 H 8.317810 5.190555 2.588559 4.773378 5.436453 42 H 5.663636 2.948860 5.835273 4.871972 2.129250 43 H 2.453453 6.800080 11.076529 6.085737 6.612043 44 H 7.964298 5.984455 6.601540 4.685582 3.126338 45 H 4.431239 8.694169 12.634213 6.992500 8.053276 46 H 4.896680 7.408943 10.089010 3.905198 6.074172 47 H 6.782671 10.855017 14.494895 8.465763 9.770602 48 H 7.114449 9.877145 12.357466 6.183159 8.238104 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611936 10.915038 12.999580 0.000000 10 C 3.206879 2.970234 4.412205 10.356035 0.000000 11 C 2.485937 4.469583 5.834609 10.039352 1.555972 12 C 3.570974 2.425989 3.601391 10.420257 1.547642 13 C 4.644541 3.296831 4.152687 11.784450 1.531779 14 C 2.988900 5.398868 6.897964 10.052167 2.545247 15 C 1.294837 4.943179 6.469116 8.866298 2.533184 16 C 5.509676 4.078863 4.236186 12.895689 2.562383 17 C 5.449966 3.631919 4.538946 12.153006 2.550188 18 C 1.380146 6.083398 7.830953 6.863177 4.398811 19 C 6.836026 4.971729 4.698924 14.188376 3.855027 20 C 6.787093 4.600601 4.975241 13.505611 3.841294 21 C 6.083265 2.198704 1.321112 12.468752 3.526661 22 C 2.314811 6.483279 7.928791 7.765422 4.756484 23 C 7.360226 5.165090 5.029887 14.439215 4.321658 24 C 2.458583 6.850405 8.760835 5.388365 5.516180 25 C 6.519626 1.322211 1.355001 12.063578 4.072529 26 C 3.738118 8.050675 9.872867 4.831491 6.807103 27 C 2.836741 6.661378 8.755101 4.834419 5.569651 28 C 4.875241 8.935574 10.846643 3.508631 7.909197 29 C 4.221012 7.702890 9.836896 3.510697 6.868960 30 C 5.067929 8.779907 10.830044 2.596129 7.935766 31 C 6.472270 9.935663 12.011095 1.157693 9.264841 32 H 3.327987 4.937065 5.916049 10.937985 2.141586 33 H 3.008477 2.718530 4.206166 9.440994 2.157512 34 H 3.970277 3.301659 3.915422 11.023438 2.200258 35 H 2.739542 5.327524 7.091269 9.251137 2.806107 36 H 4.027290 5.484968 6.791270 11.008438 2.765079 37 H 3.217707 6.406602 7.851167 10.085491 3.493784 38 H 3.787313 2.055985 4.156645 9.706712 1.936222 39 H 5.211055 3.592988 4.925111 11.439170 2.720076 40 H 7.578509 5.772217 5.175240 15.037597 4.716122 41 H 7.525455 5.219547 5.625347 13.909767 4.717131 42 H 6.380248 3.225978 2.153127 13.024835 3.915772 43 H 3.357114 7.312638 8.653674 7.729458 5.767029 44 H 7.255866 2.101734 2.149595 12.312939 4.911031 45 H 4.091222 8.449831 10.113423 5.636345 7.096446 46 H 2.460372 5.891642 8.049082 5.655992 4.780289 47 H 5.841300 9.895513 11.743966 3.485312 8.892984 48 H 4.856587 7.845480 10.043516 3.488452 7.200732 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489591 17 C 3.542057 3.664404 1.395382 3.579565 4.885486 18 C 3.669598 4.402621 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874259 5.824134 20 C 4.716668 4.819875 2.436325 4.643603 6.140347 21 C 4.798550 2.529156 3.431999 6.005994 5.385181 22 C 3.914223 4.490118 6.155124 4.777224 2.434981 23 C 5.055257 5.077692 2.789881 5.174560 6.508719 24 C 4.936171 5.543192 7.011897 5.306603 3.583483 25 C 5.598202 3.471859 4.012538 6.514080 6.175617 26 C 6.157451 6.692754 8.310464 6.564311 4.720315 27 C 5.215004 5.784307 7.011194 5.353064 4.121110 28 C 7.350312 7.827078 9.413147 7.635947 5.970093 29 C 6.577819 7.063567 8.284020 6.618865 5.506845 30 C 7.530646 7.988494 9.401570 7.659508 6.298418 31 C 8.914325 9.324818 10.709418 8.971040 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720606 1.090055 2.898663 4.204883 3.016956 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225214 2.442728 2.695304 3.756877 3.746362 39 H 3.722612 3.918788 2.131554 3.558782 4.902928 40 H 5.163317 5.044050 3.425830 5.671123 6.474745 41 H 5.596469 5.740628 3.423493 5.335343 6.995430 42 H 4.941297 2.862469 3.749841 6.234142 5.516856 43 H 4.949646 5.348143 7.151089 5.826767 3.494799 44 H 6.458197 4.454804 4.800435 7.240779 7.035365 45 H 6.334817 6.870486 8.579539 6.860209 4.840754 46 H 4.564567 5.169134 6.155721 4.606683 3.715724 47 H 8.289902 8.739042 10.402953 8.606357 6.867287 48 H 7.048072 7.497423 8.533739 6.958118 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395253 4.195124 6.845484 4.125600 4.815640 22 C 6.639812 7.243176 1.368150 7.994425 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743323 1.475005 9.248445 9.114734 25 C 4.528074 4.168427 7.366846 5.127894 4.802064 26 C 9.115720 9.104486 2.508685 10.478138 10.471450 27 C 8.083074 7.509222 2.482378 9.381939 8.883221 28 C 10.309382 10.096721 3.779164 11.663765 11.475751 29 C 9.405343 8.679556 3.761819 10.686178 10.041438 30 C 10.439411 9.907366 4.267072 11.758590 11.281673 31 C 11.792807 11.132539 5.705490 13.096804 12.495904 32 H 2.764084 3.831340 4.316127 3.979552 4.794497 33 H 4.122070 4.472017 3.633009 5.449173 5.724041 34 H 2.942730 4.213629 4.649268 4.232335 5.214208 35 H 4.573036 3.784622 4.058824 5.593230 4.949802 36 H 3.411233 2.946142 5.332218 4.186742 3.798866 37 H 4.591617 4.581284 4.295043 5.548306 5.534790 38 H 3.968102 2.869800 4.905271 5.021224 4.183403 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325587 4.698783 7.067333 3.990305 5.210485 43 H 7.553868 8.277742 2.212282 8.899491 9.537673 44 H 5.402883 4.689227 8.110831 5.874913 5.206809 45 H 9.241447 9.497652 2.735817 10.606290 10.838650 46 H 7.310387 6.540969 2.668080 8.565020 7.904673 47 H 11.247524 11.131485 4.656820 12.610487 12.508957 48 H 9.743475 8.762294 4.632232 10.969227 10.090123 21 22 23 24 25 21 C 0.000000 22 C 6.816181 0.000000 23 C 4.762090 8.816988 0.000000 24 C 7.901854 2.538137 9.764024 0.000000 25 C 2.088854 7.688339 5.225826 8.135781 0.000000 26 C 8.987700 3.027553 11.067964 1.400711 9.302639 27 C 8.057192 3.765475 9.706728 1.400391 7.941271 28 C 10.057453 4.409038 12.169335 2.421374 10.168850 29 C 9.232961 4.947554 10.940972 2.420740 8.935949 30 C 10.168136 5.206439 12.112117 2.792237 10.002131 31 C 11.427103 6.620810 13.389051 4.230673 11.116503 32 H 4.774397 4.233343 4.826708 5.696608 5.926569 33 H 3.249129 3.803895 6.104295 4.655695 3.886930 34 H 2.645453 4.416708 5.193215 5.935347 4.133627 35 H 6.318059 4.859672 5.718604 4.846714 6.505307 36 H 5.991685 5.799784 4.319031 6.367232 6.458164 37 H 6.878980 4.684603 5.937451 5.333843 7.534815 38 H 3.772106 5.614029 5.071901 5.602336 3.255200 39 H 4.692572 7.214052 3.374032 7.352008 4.258926 40 H 4.573306 8.508906 2.162246 9.975553 5.821600 41 H 5.656063 9.385068 2.140269 9.782903 5.322687 42 H 1.081180 6.835824 4.883526 8.238897 3.149780 43 H 7.533702 1.079755 9.785987 2.942346 8.472285 44 H 3.132769 8.540838 5.760221 8.750981 1.080327 45 H 9.139727 2.733141 11.313748 2.160953 9.677118 46 H 7.408248 4.024965 8.793173 2.145000 7.176461 47 H 10.934965 5.075459 13.165324 3.406412 11.108190 48 H 9.558106 5.889540 11.092587 3.405886 9.034282 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808070 6.145220 8.076328 7.524020 8.389056 33 H 5.762497 4.920399 6.855408 6.162393 7.026968 34 H 6.969755 6.394997 8.198100 7.714314 8.525845 35 H 6.166415 4.641406 7.104260 5.823579 6.957316 36 H 7.644614 6.332851 8.698387 7.566180 8.664111 37 H 6.465083 5.533138 7.557116 6.773196 7.691356 38 H 6.942770 5.234875 7.799470 6.320805 7.528885 39 H 8.742885 6.938954 9.627175 8.017309 9.304920 40 H 11.146994 10.216021 12.381082 11.547088 12.564307 41 H 11.163826 9.421950 12.094902 10.501543 11.793960 42 H 9.254998 8.556931 10.405212 9.788093 10.647100 43 H 2.921800 4.302911 4.252734 5.302081 5.281044 44 H 9.923999 8.412284 10.688801 9.297008 10.401692 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350943 3.339253 0.000000 34 H 9.903372 2.571710 1.783319 0.000000 35 H 8.205782 3.061775 4.243984 4.689974 0.000000 36 H 9.947368 2.508140 4.738793 4.530843 1.778305 37 H 9.003880 2.491091 4.902688 4.834320 1.775048 38 H 8.707034 4.038077 2.552163 3.501180 3.437444 39 H 10.461386 4.281573 4.512043 4.671559 3.441018 40 H 13.929013 4.518519 6.127574 4.698458 6.482427 41 H 12.944384 5.766877 6.579903 6.222659 5.499212 42 H 11.953243 4.682250 3.641800 2.538199 6.704501 43 H 6.623926 5.170865 4.620513 5.178668 5.922194 44 H 11.427129 6.866351 4.775776 5.185239 7.120086 45 H 4.588473 6.831229 5.977750 6.980229 6.623151 46 H 4.604583 5.578327 4.409352 5.890568 3.798599 47 H 2.671783 8.954798 7.755353 9.041954 8.119766 48 H 2.672732 8.058508 6.643880 8.252355 6.052192 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949076 4.793308 0.000000 39 H 3.060521 4.610972 2.410151 0.000000 40 H 5.014054 6.223893 5.995102 4.955109 0.000000 41 H 4.447172 6.218917 4.745808 2.505543 4.295545 42 H 6.216384 6.996427 4.582053 5.353134 4.200725 43 H 6.845475 5.663103 6.591555 8.268995 9.347217 44 H 7.142478 8.295389 3.773774 4.623080 6.596867 45 H 7.947856 6.665284 7.468892 9.248052 11.187230 46 H 5.510944 4.939007 4.308260 5.914403 9.450785 47 H 9.680883 8.464102 8.836022 10.687832 13.290761 48 H 7.818623 7.195867 6.408945 7.994753 11.886842 41 42 43 44 45 41 H 0.000000 42 H 6.136518 0.000000 43 H 10.426697 7.484618 0.000000 44 H 5.529347 4.165666 9.327973 0.000000 45 H 11.602000 9.284608 2.275501 10.377786 0.000000 46 H 8.398299 7.975416 4.768190 7.616643 4.293026 47 H 13.148801 11.236020 4.712168 11.638228 2.464152 48 H 10.446136 10.204553 6.321602 9.280039 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233644539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1342 233. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000082 -0.000002990 -0.000001769 2 9 0.000000040 -0.000002334 -0.000001000 3 9 0.000000100 0.000001183 -0.000001062 4 8 -0.000000022 0.000001379 0.000000472 5 7 -0.000000153 -0.000001051 0.000002322 6 7 0.000000078 -0.000000199 -0.000001089 7 7 -0.000000269 0.000000136 0.000003423 8 7 -0.000000389 -0.000001171 0.000004128 9 7 -0.000000009 0.000002656 0.000001115 10 6 -0.000000003 0.000000054 -0.000000112 11 6 0.000000122 -0.000000397 -0.000001679 12 6 -0.000000051 -0.000001259 0.000001131 13 6 0.000000019 0.000000321 -0.000000337 14 6 0.000000195 0.000000982 -0.000002811 15 6 0.000000016 -0.000001076 -0.000001425 16 6 0.000000010 -0.000000871 -0.000000784 17 6 0.000000053 0.000001835 -0.000000150 18 6 0.000000081 -0.000001048 -0.000000952 19 6 0.000000154 -0.000000607 -0.000000987 20 6 0.000000025 0.000002138 -0.000000436 21 6 -0.000000087 -0.000001976 0.000003007 22 6 0.000000070 -0.000002676 -0.000001273 23 6 -0.000000003 0.000000909 -0.000000862 24 6 0.000000017 -0.000000303 -0.000000553 25 6 -0.000000171 0.000000139 0.000004362 26 6 0.000000069 -0.000001100 -0.000000644 27 6 0.000000072 0.000001306 -0.000000015 28 6 0.000000067 -0.000000296 -0.000000392 29 6 0.000000119 0.000002043 0.000000538 30 6 0.000000082 0.000001263 0.000000266 31 6 -0.000000373 0.000001906 0.000000942 32 1 0.000000133 -0.000001344 -0.000002218 33 1 -0.000000126 -0.000001359 0.000001457 34 1 -0.000000051 -0.000002473 0.000000555 35 1 0.000000154 0.000001931 -0.000002307 36 1 0.000000194 0.000001443 -0.000003001 37 1 0.000000249 0.000000655 -0.000003939 38 1 -0.000000091 0.000001478 0.000001543 39 1 0.000000007 0.000002790 0.000000106 40 1 0.000000066 -0.000001570 -0.000001366 41 1 0.000000030 0.000003320 -0.000000309 42 1 -0.000000196 -0.000003030 0.000002437 43 1 0.000000065 -0.000003591 -0.000001192 44 1 -0.000000329 0.000001003 0.000005209 45 1 0.000000049 -0.000002317 -0.000001048 46 1 -0.000000012 0.000001895 0.000000097 47 1 -0.000000029 -0.000000974 -0.000000308 48 1 -0.000000054 0.000003246 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 RMS 0.000001489 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 0.000000060 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= -2.05D-11 DEPred=-3.74D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00242 0.00345 0.00374 0.00564 0.00584 Eigenvalues --- 0.00863 0.00894 0.01193 0.01462 0.01509 Eigenvalues --- 0.01725 0.01825 0.01944 0.02096 0.02112 Eigenvalues --- 0.02148 0.02157 0.02179 0.02188 0.02197 Eigenvalues --- 0.02204 0.02212 0.02217 0.02232 0.02251 Eigenvalues --- 0.02273 0.02280 0.02281 0.02335 0.02482 Eigenvalues --- 0.02511 0.02627 0.02852 0.03602 0.03985 Eigenvalues --- 0.04878 0.05044 0.05170 0.05452 0.05549 Eigenvalues --- 0.05647 0.05756 0.05924 0.06614 0.07095 Eigenvalues --- 0.07579 0.08328 0.08359 0.09311 0.12453 Eigenvalues --- 0.13962 0.14734 0.15747 0.15926 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16036 0.16075 0.16116 0.16262 0.17122 Eigenvalues --- 0.17866 0.19321 0.20931 0.21624 0.22227 Eigenvalues --- 0.22419 0.22713 0.23514 0.24039 0.24127 Eigenvalues --- 0.24355 0.24612 0.24818 0.24872 0.25033 Eigenvalues --- 0.25183 0.25840 0.26183 0.27000 0.27558 Eigenvalues --- 0.28247 0.28625 0.29422 0.30681 0.31558 Eigenvalues --- 0.32588 0.33503 0.33950 0.34159 0.34424 Eigenvalues --- 0.34525 0.34572 0.34606 0.34870 0.35238 Eigenvalues --- 0.35339 0.35475 0.35503 0.35560 0.35622 Eigenvalues --- 0.35626 0.35723 0.35910 0.36117 0.36258 Eigenvalues --- 0.37105 0.39487 0.40720 0.42098 0.42498 Eigenvalues --- 0.43091 0.43290 0.44506 0.45845 0.46532 Eigenvalues --- 0.46597 0.46823 0.47449 0.47577 0.47677 Eigenvalues --- 0.48063 0.48703 0.49744 0.50308 0.52459 Eigenvalues --- 0.52946 0.53605 0.54517 0.56939 0.60837 Eigenvalues --- 0.63799 0.65681 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.78867381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41654271D-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 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53005 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 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A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 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 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.213379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570275 2.611288 2 9 0 -3.549741 -0.898608 1.750521 3 9 0 -6.946878 -0.979058 -1.466039 4 8 0 -0.786285 0.289469 -1.237566 5 7 0 -2.181888 2.002433 0.774014 6 7 0 1.563626 -1.046310 0.241189 7 7 0 -1.975580 2.737078 -0.338071 8 7 0 -3.800804 3.472930 0.762372 9 7 0 8.679455 0.813947 -1.719935 10 6 0 -1.504200 -0.187923 -0.127172 11 6 0 -0.870560 -1.549400 0.280173 12 6 0 -1.370799 0.828632 1.032146 13 6 0 -2.977451 -0.400225 -0.488841 14 6 0 -0.778645 -2.495193 -0.919860 15 6 0 0.492557 -1.364296 0.895633 16 6 0 -3.933674 -0.750497 0.461871 17 6 0 -3.426305 -0.253493 -1.801888 18 6 0 2.660457 -0.940683 1.072218 19 6 0 -5.271356 -0.950467 0.169966 20 6 0 -4.760418 -0.446077 -2.148542 21 6 0 -3.280120 2.444271 1.407420 22 6 0 2.404001 -1.185989 2.393539 23 6 0 -5.659033 -0.791090 -1.152000 24 6 0 3.964016 -0.574782 0.486994 25 6 0 -2.969827 3.607835 -0.299374 26 6 0 5.149496 -0.668349 1.227180 27 6 0 4.019589 -0.123340 -0.837471 28 6 0 6.364302 -0.310102 0.664823 29 6 0 5.230579 0.235850 -1.410023 30 6 0 6.406779 0.144770 -0.658318 31 6 0 7.665772 0.515528 -1.247023 32 1 0 -1.528068 -1.981982 1.042091 33 1 0 -0.323304 1.131721 1.105258 34 1 0 -1.695455 0.405614 1.982869 35 1 0 -0.109864 -2.072057 -1.669929 36 1 0 -1.764810 -2.646833 -1.364710 37 1 0 -0.385490 -3.463418 -0.602718 38 1 0 -1.011302 1.229667 -1.350466 39 1 0 -2.700295 0.009831 -2.562139 40 1 0 -5.980347 -1.217490 0.943293 41 1 0 -5.107040 -0.333145 -3.168517 42 1 0 -3.647050 1.993307 2.318981 43 1 0 3.081744 -1.154196 3.233494 44 1 0 -3.091931 4.364675 -1.060550 45 1 0 5.129133 -1.036301 2.247455 46 1 0 3.099771 -0.057432 -1.406800 47 1 0 7.281061 -0.385457 1.238667 48 1 0 5.272522 0.587726 -2.434726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540699 4.239915 6.293987 0.000000 5 N 4.970713 3.352704 6.050807 2.988044 0.000000 6 N 2.561569 5.333519 8.680313 3.081088 4.858767 7 N 5.886846 4.478662 6.308390 2.866060 1.348703 8 N 7.036979 4.488854 5.889295 4.818869 2.187096 9 N 9.348557 12.826930 15.730913 9.492523 11.207187 10 C 3.803960 2.866189 5.660496 1.405802 2.463545 11 C 2.836441 3.124654 6.347928 2.385806 3.818243 12 C 3.567371 2.871796 6.371918 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828514 14 C 3.955598 4.166412 6.375271 2.802738 5.006689 15 C 1.746355 4.157868 7.814800 2.986790 4.301431 16 C 5.213868 1.352761 3.584477 3.725006 3.277928 17 C 6.213852 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247273 9.937057 4.327633 5.674430 19 C 6.522564 2.337692 2.341945 4.861527 4.316168 20 C 7.364255 4.107702 2.351698 4.143023 4.602755 21 C 5.811156 3.371239 5.781095 4.225912 1.342586 22 C 1.716545 5.995257 10.118207 5.053695 5.815434 23 C 7.468895 3.589610 1.338842 4.991853 4.858378 24 C 3.982970 7.626133 11.091682 5.127027 6.670574 25 C 7.006184 4.984616 6.182041 4.081618 2.085744 26 C 4.703887 8.718006 12.396461 6.498145 7.815857 27 C 4.970796 8.037008 11.017747 4.840135 6.750860 28 C 6.078687 9.990661 13.497244 7.423575 8.854213 29 C 6.288971 9.400534 12.238039 6.019574 7.926884 30 C 6.759034 10.296768 13.425184 7.217800 8.903240 31 C 8.193331 11.694989 14.690517 8.455085 10.162277 32 H 2.792828 2.400569 6.054757 3.302509 4.046592 33 H 3.272725 3.866328 7.412064 2.532304 2.078989 34 H 3.202518 2.278894 6.433485 3.348324 2.061013 35 H 4.394524 4.990913 6.926830 2.494251 5.183397 36 H 4.823689 3.993362 5.444775 3.097668 5.134567 37 H 3.897745 4.704091 7.068889 3.827248 5.915907 38 H 5.159522 4.537549 6.334263 0.973320 2.545752 39 H 6.413494 4.488413 4.495865 2.344381 3.920347 40 H 6.938329 2.580920 2.606897 5.831410 4.982454 41 H 8.317812 5.190555 2.588559 4.773378 5.436450 42 H 5.663648 2.948862 5.835255 4.871967 2.129250 43 H 2.453454 6.800083 11.076532 6.085737 6.612047 44 H 7.964297 5.984468 6.601555 4.685578 3.126339 45 H 4.431238 8.694179 12.634214 6.992510 8.053319 46 H 4.896679 7.408930 10.089007 3.905177 6.074118 47 H 6.782671 10.855025 14.494897 8.465773 9.770635 48 H 7.114447 9.877135 12.357464 6.183146 8.238060 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033653 2.254750 0.000000 9 N 7.611937 10.915024 12.999573 0.000000 10 C 3.206879 2.970237 4.412202 10.356035 0.000000 11 C 2.485937 4.469585 5.834608 10.039354 1.555972 12 C 3.570976 2.425988 3.601391 10.420257 1.547642 13 C 4.644540 3.296839 4.152683 11.784450 1.531779 14 C 2.988901 5.398869 6.897959 10.052173 2.545246 15 C 1.294836 4.943177 6.469116 8.866298 2.533184 16 C 5.509675 4.078875 4.236188 12.895689 2.562383 17 C 5.449966 3.631925 4.538933 12.153006 2.550189 18 C 1.380146 6.083394 7.830956 6.863176 4.398812 19 C 6.836025 4.971743 4.698926 14.188376 3.855026 20 C 6.787093 4.600609 4.975228 13.505612 3.841294 21 C 6.083266 2.198704 1.321112 12.468750 3.526657 22 C 2.314812 6.483277 7.928798 7.765419 4.756486 23 C 7.360225 5.165102 5.029881 14.439215 4.321657 24 C 2.458583 6.850398 8.760836 5.388364 5.516180 25 C 6.519622 1.322211 1.355001 12.063564 4.072529 26 C 3.738114 8.050692 9.872898 4.831491 6.807110 27 C 2.836747 6.661339 8.755067 4.834419 5.569644 28 C 4.875239 8.935587 10.846669 3.508631 7.909203 29 C 4.221016 7.702853 9.836863 3.510696 6.868954 30 C 5.067930 8.779895 10.830040 2.596129 7.935766 31 C 6.472271 9.935650 12.011089 1.157693 9.264841 32 H 3.327987 4.937068 5.916049 10.937986 2.141587 33 H 3.008479 2.718526 4.206166 9.440994 2.157512 34 H 3.970282 3.301659 3.915422 11.023441 2.200258 35 H 2.739544 5.327524 7.091262 9.251144 2.806106 36 H 4.027291 5.484971 6.791263 11.008444 2.765079 37 H 3.217707 6.406603 7.851163 10.085497 3.493783 38 H 3.787307 2.055982 4.156638 9.706704 1.936223 39 H 5.211056 3.592988 4.925094 11.439170 2.720076 40 H 7.578508 5.772232 5.175247 15.037596 4.716121 41 H 7.525456 5.219553 5.625331 13.909768 4.717131 42 H 6.380254 3.225978 2.153127 13.024840 3.915767 43 H 3.357114 7.312634 8.653682 7.729451 5.767031 44 H 7.255860 2.101735 2.149595 12.312919 4.911032 45 H 4.091215 8.449868 10.113477 5.636345 7.096456 46 H 2.460384 5.891574 8.049018 5.655991 4.780274 47 H 5.841296 9.895540 11.744008 3.485312 8.892993 48 H 4.856594 7.845422 10.043460 3.488452 7.200722 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067477 0.000000 15 C 1.507031 2.880914 3.858388 2.488151 0.000000 16 C 3.170793 3.063853 1.393164 3.861004 4.489591 17 C 3.542059 3.664403 1.395382 3.579566 4.885487 18 C 3.669598 4.402624 5.874947 4.267586 2.215946 19 C 4.442732 4.372973 2.449243 4.874254 5.824134 20 C 4.716670 4.819873 2.436325 4.643604 6.140348 21 C 4.798549 2.529155 3.431992 6.005989 5.385183 22 C 3.914223 4.490123 6.155126 4.777223 2.434982 23 C 5.055257 5.077691 2.789881 5.174557 6.508719 24 C 4.936171 5.543195 7.011897 5.306604 3.583483 25 C 5.598202 3.471859 4.012543 6.514079 6.175616 26 C 6.157447 6.692775 8.310469 6.564297 4.720312 27 C 5.215010 5.784288 7.011189 5.353085 4.121113 28 C 7.350309 7.827095 9.413151 7.635937 5.970091 29 C 6.577825 7.063552 8.284016 6.618884 5.506848 30 C 7.530647 7.988495 9.401570 7.659512 6.298418 31 C 8.914326 9.324819 10.709418 8.971045 7.718790 32 H 1.095428 2.815028 2.635607 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178869 2.634326 34 H 2.720608 1.090055 2.898662 4.204884 3.016962 35 H 2.157481 4.159947 3.523215 1.090374 2.728726 36 H 2.170180 4.240168 2.699055 1.092432 3.442348 37 H 2.162927 4.697372 4.014272 1.092066 2.724396 38 H 3.225214 2.442725 2.695309 3.756878 3.746358 39 H 3.722615 3.918785 2.131554 3.558787 4.902929 40 H 5.163314 5.044051 3.425830 5.671117 6.474744 41 H 5.596471 5.740626 3.423493 5.335345 6.995432 42 H 4.941296 2.862469 3.749830 6.234137 5.516862 43 H 4.949647 5.348147 7.151091 5.826768 3.494800 44 H 6.458197 4.454803 4.800441 7.240779 7.035362 45 H 6.334807 6.870521 8.579546 6.860181 4.840747 46 H 4.564578 5.169096 6.155711 4.606723 3.715731 47 H 8.289897 8.739069 10.402960 8.606339 6.867283 48 H 7.048081 7.497396 8.533732 6.958148 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427127 0.000000 21 C 3.395252 4.195111 6.845490 4.125597 4.815626 22 C 6.639814 7.243178 1.368150 7.994427 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743323 1.475005 9.248446 9.114734 25 C 4.528085 4.168426 7.366843 5.127907 4.802066 26 C 9.115724 9.104489 2.508684 10.478141 10.471452 27 C 8.083069 7.509219 2.482378 9.381936 8.883219 28 C 10.309386 10.096724 3.779163 11.663768 11.475753 29 C 9.405339 8.679553 3.761819 10.686175 10.041437 30 C 10.439411 9.907366 4.267071 11.758590 11.281674 31 C 11.792806 11.132539 5.705489 13.096804 12.495904 32 H 2.764083 3.831344 4.316127 3.979551 4.794500 33 H 4.122070 4.472016 3.633013 5.449173 5.724041 34 H 2.942729 4.213626 4.649276 4.232332 5.214205 35 H 4.573031 3.784622 4.058824 5.593225 4.949801 36 H 3.411226 2.946145 5.332218 4.186736 3.798867 37 H 4.591612 4.581286 4.295042 5.548302 5.534791 38 H 3.968107 2.869806 4.905265 5.021231 4.183410 39 H 3.353201 1.083702 6.545967 3.872586 2.150122 40 H 2.153768 3.871491 8.646197 1.082592 3.412147 41 H 3.838057 2.167692 8.870565 3.399052 1.083166 42 H 3.325578 4.698766 7.067344 3.990293 5.210465 43 H 7.553871 8.277744 2.212281 8.899494 9.537676 44 H 5.402896 4.689229 8.110826 5.874929 5.206814 45 H 9.241454 9.497656 2.735815 10.606295 10.838652 46 H 7.310377 6.540963 2.668081 8.565013 7.904669 47 H 11.247530 11.131490 4.656819 12.610492 12.508960 48 H 9.743468 8.762290 4.632232 10.969221 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816191 0.000000 23 C 4.762081 8.816990 0.000000 24 C 7.901859 2.538136 9.764024 0.000000 25 C 2.088854 7.688339 5.225834 8.135775 0.000000 26 C 8.987731 3.027554 11.067965 1.400711 9.302662 27 C 8.057165 3.765472 9.706726 1.400392 7.941231 28 C 10.057479 4.409038 12.169337 2.421373 10.168867 29 C 9.232936 4.947550 10.940970 2.420739 8.935909 30 C 10.168136 5.206437 12.112117 2.792236 10.002120 31 C 11.427102 6.620807 13.389051 4.230672 11.116490 32 H 4.774397 4.233342 4.826710 5.696607 5.926571 33 H 3.249130 3.803899 6.104295 4.655698 3.886929 34 H 2.645454 4.416718 5.193212 5.935355 4.133627 35 H 6.318054 4.859672 5.718601 4.846716 6.505303 36 H 5.991678 5.799784 4.319028 6.367233 6.458164 37 H 6.878977 4.684602 5.937449 5.333844 7.534814 38 H 3.772099 5.614024 5.071908 5.602329 3.255195 39 H 4.692556 7.214054 3.374033 7.352008 4.258918 40 H 4.573306 8.508907 2.162247 9.975552 5.821616 41 H 5.656047 9.385071 2.140269 9.782904 5.322685 42 H 1.081180 6.835840 4.883508 8.238907 3.149780 43 H 7.533713 1.079755 9.785989 2.942344 8.472285 44 H 3.132769 8.540836 5.760234 8.750973 1.080327 45 H 9.139780 2.733146 11.313750 2.160953 9.677163 46 H 7.408195 4.024961 8.793169 2.145000 7.176391 47 H 10.935007 5.075460 13.165327 3.406411 11.108224 48 H 9.558061 5.889535 11.092584 3.405886 9.034218 26 27 28 29 30 26 C 0.000000 27 C 2.415888 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808065 6.145226 8.076324 7.524025 8.389056 33 H 5.762522 4.920376 6.855429 6.162373 7.026969 34 H 6.969779 6.394985 8.198120 7.714303 8.525849 35 H 6.166402 4.641429 7.104251 5.823600 6.957321 36 H 7.644601 6.332871 8.698377 7.566199 8.664116 37 H 6.465060 5.533167 7.557099 6.773223 7.691360 38 H 6.942777 5.234850 7.799475 6.320783 7.528877 39 H 8.742888 6.938951 9.627178 8.017307 9.304920 40 H 11.146997 10.216017 12.381084 11.547084 12.564307 41 H 11.163827 9.421949 12.094904 10.501543 11.793961 42 H 9.255034 8.556911 10.405243 9.788075 10.647106 43 H 2.921804 4.302903 4.252734 5.302073 5.281039 44 H 9.924019 8.412239 10.688816 9.296962 10.401677 45 H 1.084787 3.403139 2.134885 3.873733 3.386861 46 H 3.393000 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350943 3.339250 0.000000 34 H 9.903375 2.571711 1.783319 0.000000 35 H 8.205788 3.061775 4.243986 4.689976 0.000000 36 H 9.947374 2.508140 4.738793 4.530842 1.778305 37 H 9.003885 2.491091 4.902688 4.834322 1.775048 38 H 8.707026 4.038077 2.552159 3.501178 3.437445 39 H 10.461386 4.281578 4.512042 4.671556 3.441021 40 H 13.929012 4.518517 6.127573 4.698455 6.482420 41 H 12.944385 5.766881 6.579902 6.222656 5.499212 42 H 11.953248 4.682249 3.641804 2.538201 6.704496 43 H 6.623920 5.170865 4.620515 5.178678 5.922195 44 H 11.427111 6.866355 4.775773 5.185239 7.120083 45 H 4.588473 6.831218 5.977793 6.980267 6.623124 46 H 4.604582 5.578338 4.409304 5.890539 3.798646 47 H 2.671784 8.954791 7.755385 9.041983 8.119749 48 H 2.672732 8.058516 6.643846 8.252334 6.052226 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949080 4.793309 0.000000 39 H 3.060528 4.610977 2.410155 0.000000 40 H 5.014046 6.223887 5.995108 4.955109 0.000000 41 H 4.447176 6.218920 4.745815 2.505543 4.295545 42 H 6.216374 6.996423 4.582047 5.353116 4.200715 43 H 6.845476 5.663104 6.591549 8.268996 9.347220 44 H 7.142480 8.295389 3.773771 4.623074 6.596886 45 H 7.947829 6.665241 7.468908 9.248055 11.187234 46 H 5.510981 4.939061 4.308214 5.914397 9.450778 47 H 9.680866 8.464073 8.836034 10.687836 13.290766 48 H 7.818654 7.195910 6.408912 7.994749 11.886836 41 42 43 44 45 41 H 0.000000 42 H 6.136496 0.000000 43 H 10.426699 7.484636 0.000000 44 H 5.529350 4.165666 9.327970 0.000000 45 H 11.602000 9.284666 2.275516 10.377829 0.000000 46 H 8.398297 7.975372 4.768181 7.616567 4.293026 47 H 13.148803 11.236067 4.712171 11.638260 2.464152 48 H 10.446136 10.204516 6.321592 9.279967 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233418081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2592. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000311 -0.000003122 -0.000001605 2 9 0.000000009 -0.000002383 -0.000000992 3 9 0.000000235 0.000001230 -0.000001001 4 8 0.000000109 0.000001300 0.000000648 5 7 -0.000000109 -0.000001230 0.000002274 6 7 0.000000273 -0.000000029 -0.000001391 7 7 -0.000000267 0.000000383 0.000003280 8 7 -0.000000095 -0.000001048 0.000004350 9 7 0.000000091 0.000002657 0.000001039 10 6 -0.000000021 0.000000167 -0.000000386 11 6 0.000000053 -0.000000461 -0.000001795 12 6 0.000000100 -0.000001370 0.000001153 13 6 0.000000198 0.000000469 -0.000000214 14 6 0.000000262 0.000001048 -0.000002784 15 6 -0.000000175 -0.000001049 -0.000001379 16 6 -0.000000133 -0.000000841 -0.000000774 17 6 -0.000000025 0.000001809 -0.000000145 18 6 0.000000126 -0.000001175 -0.000000867 19 6 0.000000264 -0.000000599 -0.000000865 20 6 0.000000102 0.000002147 -0.000000326 21 6 -0.000000500 -0.000001719 0.000003077 22 6 -0.000000051 -0.000002576 -0.000001298 23 6 -0.000000201 0.000000846 -0.000001098 24 6 -0.000000022 -0.000000267 -0.000000560 25 6 -0.000000428 -0.000000085 0.000004234 26 6 -0.000000102 -0.000001109 -0.000000555 27 6 -0.000000031 0.000001123 0.000000206 28 6 0.000000211 -0.000000209 -0.000000278 29 6 0.000000055 0.000002033 0.000000361 30 6 0.000000004 0.000001191 0.000000349 31 6 -0.000000181 0.000001989 0.000000941 32 1 0.000000088 -0.000001343 -0.000002211 33 1 -0.000000060 -0.000001374 0.000001474 34 1 -0.000000066 -0.000002526 0.000000548 35 1 0.000000144 0.000001938 -0.000002300 36 1 0.000000205 0.000001453 -0.000002983 37 1 0.000000260 0.000000632 -0.000003900 38 1 -0.000000206 0.000001457 0.000001529 39 1 0.000000005 0.000002764 0.000000090 40 1 0.000000018 -0.000001557 -0.000001416 41 1 0.000000022 0.000003308 -0.000000272 42 1 -0.000000113 -0.000003106 0.000002392 43 1 -0.000000045 -0.000003615 -0.000001253 44 1 -0.000000248 0.000000949 0.000005220 45 1 0.000000030 -0.000002194 -0.000001136 46 1 -0.000000076 0.000001805 0.000000085 47 1 -0.000000024 -0.000000874 -0.000000354 48 1 0.000000003 0.000003162 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005220 RMS 0.000001488 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 0.000000085 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= 3.18D-11 DEPred=-2.21D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00174 0.00286 0.00381 0.00580 0.00636 Eigenvalues --- 0.00881 0.00915 0.01194 0.01461 0.01511 Eigenvalues --- 0.01723 0.01839 0.01945 0.02096 0.02114 Eigenvalues --- 0.02147 0.02156 0.02181 0.02190 0.02196 Eigenvalues --- 0.02205 0.02211 0.02217 0.02233 0.02258 Eigenvalues --- 0.02273 0.02281 0.02285 0.02338 0.02486 Eigenvalues --- 0.02518 0.02638 0.02853 0.03639 0.03986 Eigenvalues --- 0.04875 0.05025 0.05160 0.05517 0.05556 Eigenvalues --- 0.05647 0.05763 0.05920 0.06687 0.07143 Eigenvalues --- 0.07590 0.08357 0.08395 0.09317 0.12463 Eigenvalues --- 0.14153 0.14779 0.15839 0.15936 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16016 Eigenvalues --- 0.16074 0.16078 0.16118 0.16260 0.17123 Eigenvalues --- 0.17843 0.19496 0.20949 0.21663 0.22253 Eigenvalues --- 0.22437 0.22728 0.23526 0.24045 0.24141 Eigenvalues --- 0.24352 0.24565 0.24838 0.24885 0.25032 Eigenvalues --- 0.25333 0.25854 0.26177 0.26990 0.27695 Eigenvalues --- 0.28255 0.28676 0.29422 0.30831 0.31553 Eigenvalues --- 0.32704 0.33408 0.33985 0.34164 0.34399 Eigenvalues --- 0.34528 0.34571 0.34603 0.34864 0.35239 Eigenvalues --- 0.35389 0.35475 0.35503 0.35579 0.35622 Eigenvalues --- 0.35635 0.35729 0.35912 0.36142 0.36253 Eigenvalues --- 0.37160 0.39493 0.40799 0.42098 0.42513 Eigenvalues --- 0.43123 0.43333 0.44566 0.45923 0.46535 Eigenvalues --- 0.46664 0.46844 0.47469 0.47576 0.47678 Eigenvalues --- 0.48078 0.49401 0.49749 0.50362 0.52501 Eigenvalues --- 0.52949 0.53623 0.54554 0.56931 0.60835 Eigenvalues --- 0.63505 0.65998 1.29454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.29153563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41067 0.58933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53005 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 -0.00000 -0.00000 0.00305 D122 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.133575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745254 -1.570282 2.611284 2 9 0 -3.549741 -0.898604 1.750519 3 9 0 -6.946878 -0.979053 -1.466041 4 8 0 -0.786285 0.289472 -1.237568 5 7 0 -2.181887 2.002431 0.774019 6 7 0 1.563626 -1.046310 0.241187 7 7 0 -1.975589 2.737075 -0.338068 8 7 0 -3.800801 3.472931 0.762393 9 7 0 8.679456 0.813944 -1.719935 10 6 0 -1.504199 -0.187922 -0.127174 11 6 0 -0.870560 -1.549401 0.280166 12 6 0 -1.370796 0.828630 1.032145 13 6 0 -2.977451 -0.400222 -0.488843 14 6 0 -0.778643 -2.495190 -0.919868 15 6 0 0.492556 -1.364299 0.895629 16 6 0 -3.933674 -0.750493 0.461869 17 6 0 -3.426304 -0.253492 -1.801890 18 6 0 2.660456 -0.940685 1.072217 19 6 0 -5.271356 -0.950461 0.169964 20 6 0 -4.760418 -0.446075 -2.148544 21 6 0 -3.280113 2.444270 1.407435 22 6 0 2.403999 -1.185994 2.393537 23 6 0 -5.659033 -0.791086 -1.152002 24 6 0 3.964016 -0.574783 0.486995 25 6 0 -2.969834 3.607833 -0.299362 26 6 0 5.149492 -0.668322 1.227190 27 6 0 4.019592 -0.123368 -0.837480 28 6 0 6.364298 -0.310075 0.664833 29 6 0 5.230583 0.235822 -1.410032 30 6 0 6.406779 0.144768 -0.658317 31 6 0 7.665772 0.515526 -1.247022 32 1 0 -1.528069 -1.981984 1.042083 33 1 0 -0.323301 1.131720 1.105256 34 1 0 -1.695449 0.405609 1.982868 35 1 0 -0.109862 -2.072052 -1.669935 36 1 0 -1.764807 -2.646829 -1.364721 37 1 0 -0.385489 -3.463416 -0.602728 38 1 0 -1.011307 1.229668 -1.350470 39 1 0 -2.700294 0.009830 -2.562141 40 1 0 -5.980348 -1.217484 0.943291 41 1 0 -5.107039 -0.333144 -3.168519 42 1 0 -3.647035 1.993306 2.319000 43 1 0 3.081740 -1.154205 3.233494 44 1 0 -3.091944 4.364674 -1.060537 45 1 0 5.129126 -1.036251 2.247473 46 1 0 3.099777 -0.057479 -1.406814 47 1 0 7.281054 -0.385409 1.238684 48 1 0 5.272529 0.587676 -2.434742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970712 3.352697 6.050806 2.988045 0.000000 6 N 2.561570 5.333519 8.680313 3.081089 4.858766 7 N 5.886849 4.478651 6.308379 2.866061 1.348703 8 N 7.036975 4.488847 5.889302 4.818876 2.187096 9 N 9.348558 12.826929 15.730913 9.492523 11.207188 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347927 2.385806 3.818242 12 C 3.567370 2.871794 6.371919 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828513 14 C 3.955597 4.166418 6.375273 2.802737 5.006690 15 C 1.746355 4.157869 7.814799 2.986791 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277924 17 C 6.213851 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247272 9.937057 4.327633 5.674428 19 C 6.522562 2.337692 2.341945 4.861527 4.316164 20 C 7.364253 4.107702 2.351698 4.143023 4.602757 21 C 5.811150 3.371234 5.781105 4.225917 1.342586 22 C 1.716544 5.995255 10.118205 5.053695 5.815432 23 C 7.468893 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626133 11.091682 5.127027 6.670572 25 C 7.006185 4.984605 6.182034 4.081622 2.085743 26 C 4.703887 8.718002 12.396460 6.498142 7.815843 27 C 4.970797 8.037010 11.017748 4.840140 6.750873 28 C 6.078688 9.990658 13.497243 7.423571 8.854201 29 C 6.288971 9.400537 12.238040 6.019577 7.926897 30 C 6.759035 10.296767 13.425184 7.217800 8.903240 31 C 8.193332 11.694988 14.690517 8.455084 10.162278 32 H 2.792828 2.400573 6.054754 3.302509 4.046591 33 H 3.272728 3.866328 7.412064 2.532302 2.078989 34 H 3.202512 2.278894 6.433488 3.348324 2.061013 35 H 4.394523 4.990918 6.926833 2.494250 5.183398 36 H 4.823689 3.993369 5.444778 3.097667 5.134567 37 H 3.897744 4.704096 7.068890 3.827248 5.915907 38 H 5.159527 4.537546 6.334257 0.973320 2.545756 39 H 6.413493 4.488413 4.495865 2.344382 3.920353 40 H 6.938328 2.580921 2.606896 5.831411 4.982450 41 H 8.317810 5.190555 2.588559 4.773378 5.436454 42 H 5.663638 2.948861 5.835273 4.871972 2.129250 43 H 2.453453 6.800080 11.076529 6.085738 6.612045 44 H 7.964299 5.984456 6.601543 4.685582 3.126338 45 H 4.431239 8.694173 12.634213 6.992505 8.053295 46 H 4.896679 7.408936 10.089008 3.905188 6.074145 47 H 6.782671 10.855020 14.494896 8.465768 9.770616 48 H 7.114448 9.877140 12.357465 6.183152 8.238082 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033653 2.254750 0.000000 9 N 7.611936 10.915034 12.999576 0.000000 10 C 3.206879 2.970234 4.412205 10.356034 0.000000 11 C 2.485937 4.469583 5.834609 10.039353 1.555972 12 C 3.570973 2.425989 3.601391 10.420255 1.547642 13 C 4.644540 3.296831 4.152687 11.784450 1.531779 14 C 2.988900 5.398867 6.897964 10.052169 2.545247 15 C 1.294837 4.943179 6.469116 8.866297 2.533184 16 C 5.509675 4.078864 4.236187 12.895688 2.562383 17 C 5.449966 3.631920 4.538945 12.153006 2.550188 18 C 1.380146 6.083398 7.830954 6.863176 4.398811 19 C 6.836025 4.971730 4.698926 14.188375 3.855027 20 C 6.787093 4.600602 4.975241 13.505612 3.841294 21 C 6.083264 2.198704 1.321112 12.468749 3.526660 22 C 2.314811 6.483281 7.928793 7.765421 4.756485 23 C 7.360225 5.165092 5.029888 14.439215 4.321658 24 C 2.458583 6.850404 8.760834 5.388364 5.516180 25 C 6.519625 1.322211 1.355001 12.063573 4.072529 26 C 3.738116 8.050685 9.872880 4.831490 6.807106 27 C 2.836743 6.661362 8.755085 4.834419 5.569647 28 C 4.875240 8.935583 10.846653 3.508631 7.909200 29 C 4.221013 7.702875 9.836879 3.510696 6.868957 30 C 5.067929 8.779904 10.830041 2.596129 7.935765 31 C 6.472270 9.935659 12.011091 1.157693 9.264840 32 H 3.327987 4.937065 5.916049 10.937985 2.141586 33 H 3.008476 2.718530 4.206166 9.440991 2.157512 34 H 3.970276 3.301659 3.915422 11.023435 2.200257 35 H 2.739543 5.327524 7.091269 9.251139 2.806107 36 H 4.027290 5.484968 6.791270 11.008440 2.765079 37 H 3.217707 6.406602 7.851167 10.085493 3.493784 38 H 3.787312 2.055984 4.156644 9.706710 1.936222 39 H 5.211055 3.592988 4.925110 11.439170 2.720076 40 H 7.578509 5.772219 5.175242 15.037596 4.716122 41 H 7.525455 5.219548 5.625347 13.909768 4.717131 42 H 6.380248 3.225978 2.153127 13.024832 3.915772 43 H 3.357114 7.312639 8.653676 7.729455 5.767030 44 H 7.255865 2.101734 2.149595 12.312934 4.911031 45 H 4.091219 8.449851 10.113446 5.636345 7.096451 46 H 2.460377 5.891612 8.049052 5.655991 4.780281 47 H 5.841299 9.895528 11.743983 3.485311 8.892988 48 H 4.856590 7.845455 10.043490 3.488452 7.200726 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489591 17 C 3.542057 3.664404 1.395382 3.579565 4.885486 18 C 3.669598 4.402621 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874258 5.824134 20 C 4.716668 4.819875 2.436325 4.643603 6.140347 21 C 4.798550 2.529156 3.431998 6.005994 5.385181 22 C 3.914223 4.490120 6.155125 4.777223 2.434981 23 C 5.055256 5.077692 2.789881 5.174559 6.508718 24 C 4.936171 5.543191 7.011897 5.306604 3.583483 25 C 5.598202 3.471859 4.012539 6.514080 6.175617 26 C 6.157449 6.692762 8.310466 6.564304 4.720314 27 C 5.215006 5.784296 7.011192 5.353073 4.121111 28 C 7.350311 7.827084 9.413149 7.635942 5.970092 29 C 6.577821 7.063558 8.284018 6.618873 5.506846 30 C 7.530646 7.988492 9.401570 7.659509 6.298418 31 C 8.914325 9.324816 10.709418 8.971042 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720606 1.090055 2.898663 4.204883 3.016957 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240169 2.699057 1.092432 3.442347 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225214 2.442727 2.695304 3.756877 3.746362 39 H 3.722612 3.918787 2.131554 3.558782 4.902928 40 H 5.163316 5.044051 3.425830 5.671122 6.474744 41 H 5.596469 5.740628 3.423493 5.335343 6.995430 42 H 4.941298 2.862469 3.749840 6.234142 5.516857 43 H 4.949646 5.348144 7.151089 5.826767 3.494799 44 H 6.458197 4.454804 4.800435 7.240779 7.035364 45 H 6.334813 6.870501 8.579542 6.860196 4.840751 46 H 4.564571 5.169113 6.155716 4.606701 3.715726 47 H 8.289900 8.739053 10.402956 8.606349 6.867285 48 H 7.048075 7.497408 8.533735 6.958131 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395254 4.195123 6.845484 4.125601 4.815639 22 C 6.639812 7.243177 1.368150 7.994425 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743323 1.475005 9.248445 9.114734 25 C 4.528075 4.168427 7.366846 5.127896 4.802065 26 C 9.115721 9.104487 2.508685 10.478139 10.471451 27 C 8.083071 7.509221 2.482378 9.381937 8.883221 28 C 10.309384 10.096723 3.779163 11.663766 11.475752 29 C 9.405341 8.679555 3.761818 10.686177 10.041438 30 C 10.439410 9.907366 4.267071 11.758589 11.281674 31 C 11.792806 11.132539 5.705489 13.096803 12.495904 32 H 2.764083 3.831340 4.316127 3.979551 4.794496 33 H 4.122070 4.472017 3.633010 5.449174 5.724041 34 H 2.942730 4.213628 4.649269 4.232335 5.214208 35 H 4.573035 3.784622 4.058823 5.593230 4.949802 36 H 3.411233 2.946142 5.332218 4.186742 3.798866 37 H 4.591616 4.581284 4.295042 5.548305 5.534790 38 H 3.968103 2.869801 4.905272 5.021225 4.183404 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325587 4.698782 7.067334 3.990306 5.210484 43 H 7.553869 8.277742 2.212281 8.899491 9.537674 44 H 5.402884 4.689228 8.110831 5.874916 5.206810 45 H 9.241449 9.497654 2.735817 10.606292 10.838651 46 H 7.310382 6.540966 2.668080 8.565017 7.904671 47 H 11.247527 11.131487 4.656820 12.610489 12.508958 48 H 9.743471 8.762292 4.632232 10.969224 10.090123 21 22 23 24 25 21 C 0.000000 22 C 6.816183 0.000000 23 C 4.762091 8.816988 0.000000 24 C 7.901854 2.538137 9.764024 0.000000 25 C 2.088854 7.688340 5.225828 8.135780 0.000000 26 C 8.987711 3.027554 11.067964 1.400711 9.302651 27 C 8.057177 3.765473 9.706727 1.400391 7.941254 28 C 10.057462 4.409039 12.169336 2.421373 10.168860 29 C 9.232947 4.947553 10.940971 2.420739 8.935932 30 C 10.168133 5.206438 12.112117 2.792237 10.002127 31 C 11.427099 6.620808 13.389051 4.230672 11.116499 32 H 4.774397 4.233342 4.826708 5.696608 5.926569 33 H 3.249129 3.803897 6.104296 4.655694 3.886930 34 H 2.645453 4.416710 5.193215 5.935347 4.133627 35 H 6.318059 4.859671 5.718604 4.846714 6.505306 36 H 5.991685 5.799783 4.319031 6.367232 6.458164 37 H 6.878980 4.684602 5.937450 5.333843 7.534815 38 H 3.772105 5.614030 5.071902 5.602335 3.255199 39 H 4.692571 7.214053 3.374032 7.352009 4.258925 40 H 4.573307 8.508906 2.162246 9.975552 5.821603 41 H 5.656063 9.385069 2.140269 9.782904 5.322688 42 H 1.081180 6.835826 4.883526 8.238896 3.149780 43 H 7.533704 1.079755 9.785987 2.942346 8.472286 44 H 3.132769 8.540839 5.760223 8.750980 1.080327 45 H 9.139748 2.733144 11.313749 2.160953 9.677140 46 H 7.408222 4.024963 8.793171 2.145000 7.176430 47 H 10.934981 5.075460 13.165326 3.406411 11.108208 48 H 9.558083 5.889537 11.092586 3.405886 9.034254 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808068 6.145222 8.076327 7.524022 8.389056 33 H 5.762507 4.920385 6.855416 6.162380 7.026966 34 H 6.969762 6.394988 8.198106 7.714305 8.525843 35 H 6.166409 4.641416 7.104255 5.823588 6.957318 36 H 7.644608 6.332860 8.698382 7.566188 8.664113 37 H 6.465072 5.533151 7.557108 6.773208 7.691358 38 H 6.942776 5.234865 7.799475 6.320796 7.528884 39 H 8.742887 6.938953 9.627177 8.017309 9.304920 40 H 11.146995 10.216018 12.381083 11.547086 12.564306 41 H 11.163827 9.421950 12.094903 10.501544 11.793961 42 H 9.255009 8.556917 10.405220 9.788080 10.647097 43 H 2.921803 4.302908 4.252735 5.302077 5.281042 44 H 9.924012 8.412266 10.688811 9.296990 10.401689 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350940 3.339253 0.000000 34 H 9.903369 2.571710 1.783319 0.000000 35 H 8.205784 3.061775 4.243983 4.689974 0.000000 36 H 9.947370 2.508140 4.738792 4.530843 1.778305 37 H 9.003882 2.491091 4.902687 4.834320 1.775048 38 H 8.707032 4.038077 2.552163 3.501180 3.437444 39 H 10.461386 4.281573 4.512043 4.671559 3.441018 40 H 13.929012 4.518518 6.127574 4.698458 6.482426 41 H 12.944385 5.766877 6.579903 6.222659 5.499212 42 H 11.953240 4.682250 3.641800 2.538199 6.704501 43 H 6.623924 5.170865 4.620515 5.178670 5.922194 44 H 11.427124 6.866352 4.775776 5.185239 7.120086 45 H 4.588472 6.831224 5.977769 6.980243 6.623138 46 H 4.604583 5.578331 4.409326 5.890550 3.798620 47 H 2.671783 8.954795 7.755366 9.041964 8.119757 48 H 2.672732 8.058511 6.643861 8.252341 6.052207 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949076 4.793308 0.000000 39 H 3.060522 4.610972 2.410151 0.000000 40 H 5.014053 6.223892 5.995103 4.955109 0.000000 41 H 4.447172 6.218916 4.745809 2.505543 4.295545 42 H 6.216384 6.996427 4.582053 5.353133 4.200726 43 H 6.845475 5.663102 6.591556 8.268995 9.347218 44 H 7.142478 8.295389 3.773774 4.623080 6.596869 45 H 7.947844 6.665264 7.468902 9.248054 11.187231 46 H 5.510960 4.939032 4.308241 5.914401 9.450781 47 H 9.680875 8.464089 8.836031 10.687834 13.290763 48 H 7.818636 7.195887 6.408931 7.994751 11.886839 41 42 43 44 45 41 H 0.000000 42 H 6.136517 0.000000 43 H 10.426697 7.484620 0.000000 44 H 5.529348 4.165666 9.327974 0.000000 45 H 11.602000 9.284629 2.275508 10.377809 0.000000 46 H 8.398299 7.975392 4.768185 7.616610 4.293026 47 H 13.148803 11.236035 4.712170 11.638247 2.464152 48 H 10.446137 10.204532 6.321598 9.280009 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233915292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 2880. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3374 2493. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 -0.000003032 -0.000001726 2 9 0.000000045 -0.000002342 -0.000000984 3 9 0.000000114 0.000001191 -0.000001054 4 8 -0.000000004 0.000001362 0.000000483 5 7 -0.000000163 -0.000001098 0.000002338 6 7 0.000000120 -0.000000160 -0.000001071 7 7 -0.000000243 0.000000206 0.000003405 8 7 -0.000000311 -0.000001170 0.000004162 9 7 -0.000000055 0.000002645 0.000001136 10 6 0.000000012 0.000000069 -0.000000152 11 6 0.000000108 -0.000000404 -0.000001701 12 6 -0.000000029 -0.000001274 0.000001131 13 6 0.000000038 0.000000323 -0.000000324 14 6 0.000000197 0.000000984 -0.000002808 15 6 0.000000039 -0.000001057 -0.000001450 16 6 -0.000000008 -0.000000866 -0.000000781 17 6 0.000000032 0.000001832 -0.000000178 18 6 0.000000087 -0.000001063 -0.000000971 19 6 0.000000146 -0.000000604 -0.000000990 20 6 0.000000032 0.000002140 -0.000000427 21 6 -0.000000164 -0.000001926 0.000003006 22 6 0.000000079 -0.000002649 -0.000001314 23 6 -0.000000017 0.000000902 -0.000000880 24 6 0.000000028 -0.000000307 -0.000000530 25 6 -0.000000232 0.000000100 0.000004331 26 6 -0.000000070 -0.000001108 -0.000000649 27 6 -0.000000011 0.000001249 0.000000085 28 6 0.000000010 -0.000000406 -0.000000038 29 6 -0.000000204 0.000002042 0.000000362 30 6 -0.000000092 0.000001210 0.000000353 31 6 0.000000207 0.000002077 0.000000673 32 1 0.000000120 -0.000001345 -0.000002205 33 1 -0.000000108 -0.000001361 0.000001462 34 1 -0.000000061 -0.000002480 0.000000566 35 1 0.000000155 0.000001935 -0.000002307 36 1 0.000000192 0.000001445 -0.000003002 37 1 0.000000248 0.000000652 -0.000003936 38 1 -0.000000109 0.000001481 0.000001545 39 1 0.000000010 0.000002791 0.000000108 40 1 0.000000064 -0.000001569 -0.000001363 41 1 0.000000032 0.000003321 -0.000000306 42 1 -0.000000188 -0.000003040 0.000002434 43 1 0.000000051 -0.000003595 -0.000001206 44 1 -0.000000321 0.000000998 0.000005215 45 1 0.000000064 -0.000002291 -0.000001072 46 1 0.000000017 0.000001881 0.000000090 47 1 0.000000058 -0.000000950 -0.000000292 48 1 -0.000000010 0.000003262 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005215 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000041 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= -3.18D-12 DEPred=-3.13D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00244 0.00330 0.00372 0.00584 0.00586 Eigenvalues --- 0.00866 0.00895 0.01198 0.01462 0.01508 Eigenvalues --- 0.01728 0.01829 0.01945 0.02096 0.02112 Eigenvalues --- 0.02148 0.02157 0.02181 0.02188 0.02198 Eigenvalues --- 0.02205 0.02212 0.02217 0.02232 0.02252 Eigenvalues --- 0.02273 0.02281 0.02281 0.02337 0.02483 Eigenvalues --- 0.02515 0.02635 0.02852 0.03620 0.03987 Eigenvalues --- 0.04877 0.05021 0.05168 0.05423 0.05547 Eigenvalues --- 0.05647 0.05757 0.05926 0.06629 0.07093 Eigenvalues --- 0.07582 0.08337 0.08391 0.09305 0.12459 Eigenvalues --- 0.14016 0.14761 0.15785 0.15927 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16013 Eigenvalues --- 0.16052 0.16077 0.16118 0.16262 0.17120 Eigenvalues --- 0.17880 0.19346 0.20939 0.21629 0.22237 Eigenvalues --- 0.22424 0.22718 0.23514 0.24047 0.24130 Eigenvalues --- 0.24360 0.24629 0.24834 0.24871 0.25034 Eigenvalues --- 0.25213 0.25843 0.26179 0.27036 0.27588 Eigenvalues --- 0.28249 0.28647 0.29424 0.30744 0.31557 Eigenvalues --- 0.32637 0.33490 0.33923 0.34170 0.34411 Eigenvalues --- 0.34526 0.34574 0.34606 0.34871 0.35249 Eigenvalues --- 0.35358 0.35474 0.35503 0.35559 0.35627 Eigenvalues --- 0.35630 0.35725 0.35912 0.36123 0.36256 Eigenvalues --- 0.37100 0.39456 0.40704 0.42103 0.42541 Eigenvalues --- 0.43109 0.43300 0.44494 0.45906 0.46494 Eigenvalues --- 0.46606 0.46820 0.47439 0.47581 0.47680 Eigenvalues --- 0.48061 0.48901 0.49785 0.50314 0.52491 Eigenvalues --- 0.52955 0.53603 0.54534 0.56944 0.60854 Eigenvalues --- 0.63803 0.65790 1.29369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.73133343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44083675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 -0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 -0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D3 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00668 D4 3.12562 0.00000 0.00000 -0.00000 -0.00000 3.12562 D5 -2.88316 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80422 0.00000 0.00000 0.00001 0.00001 -0.80421 D7 1.31948 0.00000 0.00000 0.00001 0.00001 1.31949 D8 3.02900 0.00000 0.00000 -0.00000 -0.00000 3.02900 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02199 -0.00000 0.00000 -0.00001 -0.00001 -1.02199 D11 1.05301 -0.00000 0.00000 -0.00001 -0.00001 1.05301 D12 3.12429 0.00000 0.00000 -0.00001 -0.00001 3.12428 D13 1.96278 -0.00000 0.00000 -0.00001 -0.00001 1.96278 D14 -2.24540 -0.00000 0.00000 -0.00001 -0.00001 -2.24541 D15 -0.17413 0.00000 0.00000 -0.00001 -0.00001 -0.17413 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12818 -0.00000 0.00000 0.00000 0.00000 0.12818 D20 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D21 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 -0.00000 -0.00000 0.10900 D50 1.18990 0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 0.00000 0.00000 -0.00000 -0.00000 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21621 -0.00000 0.00000 -0.00000 -0.00000 2.21621 D54 1.10973 0.00000 0.00000 0.00000 0.00000 1.10973 D55 -0.99054 0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12782 -0.00000 0.00000 0.00000 0.00000 3.12782 D59 1.03338 -0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03547 0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86268 0.00000 0.00000 0.00000 0.00000 1.86269 D64 -1.27727 0.00000 0.00000 0.00000 0.00000 -1.27727 D65 -2.26062 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11837 D105 3.13404 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00723 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.700396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570282 2.611287 2 9 0 -3.549739 -0.898604 1.750523 3 9 0 -6.946880 -0.979055 -1.466034 4 8 0 -0.786285 0.289466 -1.237569 5 7 0 -2.181884 2.002433 0.774011 6 7 0 1.563625 -1.046310 0.241189 7 7 0 -1.975578 2.737076 -0.338076 8 7 0 -3.800799 3.472932 0.762371 9 7 0 8.679453 0.813955 -1.719932 10 6 0 -1.504199 -0.187924 -0.127174 11 6 0 -0.870561 -1.549402 0.280172 12 6 0 -1.370796 0.828632 1.032143 13 6 0 -2.977451 -0.400225 -0.488841 14 6 0 -0.778646 -2.495195 -0.919860 15 6 0 0.492556 -1.364299 0.895633 16 6 0 -3.933674 -0.750494 0.461872 17 6 0 -3.426306 -0.253495 -1.801888 18 6 0 2.660456 -0.940686 1.072218 19 6 0 -5.271356 -0.950463 0.169969 20 6 0 -4.760420 -0.446078 -2.148540 21 6 0 -3.280115 2.444273 1.407418 22 6 0 2.404001 -1.185996 2.393539 23 6 0 -5.659034 -0.791089 -1.151997 24 6 0 3.964015 -0.574782 0.486995 25 6 0 -2.969824 3.607834 -0.299378 26 6 0 5.149495 -0.668350 1.227181 27 6 0 4.019587 -0.123336 -0.837469 28 6 0 6.364301 -0.310101 0.664824 29 6 0 5.230576 0.235856 -1.410021 30 6 0 6.406777 0.144774 -0.658316 31 6 0 7.665770 0.515535 -1.247020 32 1 0 -1.528069 -1.981983 1.042090 33 1 0 -0.323301 1.131720 1.105254 34 1 0 -1.695451 0.405615 1.982866 35 1 0 -0.109864 -2.072060 -1.669929 36 1 0 -1.764810 -2.646835 -1.364711 37 1 0 -0.385492 -3.463420 -0.602717 38 1 0 -1.011302 1.229663 -1.350471 39 1 0 -2.700296 0.009827 -2.562139 40 1 0 -5.980347 -1.217484 0.943297 41 1 0 -5.107042 -0.333148 -3.168515 42 1 0 -3.647043 1.993310 2.318981 43 1 0 3.081744 -1.154205 3.233494 44 1 0 -3.091929 4.364674 -1.060554 45 1 0 5.129132 -1.036306 2.247454 46 1 0 3.099768 -0.057427 -1.406797 47 1 0 7.281060 -0.385457 1.238667 48 1 0 5.272519 0.587735 -2.434722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540702 4.239915 6.293987 0.000000 5 N 4.970717 3.352703 6.050807 2.988044 0.000000 6 N 2.561570 5.333517 8.680313 3.081088 4.858763 7 N 5.886851 4.478660 6.308389 2.866060 1.348703 8 N 7.036982 4.488853 5.889296 4.818870 2.187096 9 N 9.348557 12.826927 15.730913 9.492521 11.207179 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124655 6.347928 2.385806 3.818242 12 C 3.567374 2.871796 6.371918 2.404983 1.449933 13 C 4.983812 2.364455 4.128718 2.416087 2.828514 14 C 3.955596 4.166414 6.375273 2.802737 5.006689 15 C 1.746355 4.157868 7.814800 2.986791 4.301431 16 C 5.213868 1.352761 3.584477 3.725007 3.277927 17 C 6.213853 3.612620 3.610218 2.753720 3.643220 18 C 2.536359 6.247271 9.937057 4.327633 5.674428 19 C 6.522563 2.337692 2.341945 4.861527 4.316167 20 C 7.364255 4.107702 2.351698 4.143023 4.602756 21 C 5.811159 3.371237 5.781096 4.225912 1.342586 22 C 1.716544 5.995255 10.118206 5.053697 5.815435 23 C 7.468894 3.589610 1.338842 4.991853 4.858378 24 C 3.982970 7.626131 11.091681 5.127026 6.670569 25 C 7.006189 4.984614 6.182039 4.081619 2.085743 26 C 4.703887 8.718003 12.396460 6.498145 7.815853 27 C 4.970796 8.037004 11.017746 4.840133 6.750852 28 C 6.078687 9.990659 13.497244 7.423574 8.854208 29 C 6.288970 9.400531 12.238039 6.019571 7.926876 30 C 6.759034 10.296765 13.425184 7.217799 8.903233 31 C 8.193331 11.694986 14.690517 8.455083 10.162269 32 H 2.792827 2.400570 6.054755 3.302509 4.046592 33 H 3.272731 3.866328 7.412064 2.532304 2.078989 34 H 3.202520 2.278893 6.433485 3.348324 2.061013 35 H 4.394522 4.990915 6.926833 2.494251 5.183397 36 H 4.823687 3.993365 5.444778 3.097667 5.134567 37 H 3.897741 4.704092 7.068890 3.827248 5.915907 38 H 5.159527 4.537548 6.334262 0.973320 2.545753 39 H 6.413495 4.488413 4.495865 2.344382 3.920348 40 H 6.938328 2.580921 2.606897 5.831411 4.982454 41 H 8.317813 5.190555 2.588559 4.773378 5.436451 42 H 5.663650 2.948861 5.835257 4.871967 2.129250 43 H 2.453454 6.800081 11.076531 6.085740 6.612049 44 H 7.964302 5.984466 6.601553 4.685579 3.126339 45 H 4.431239 8.694177 12.634213 6.992511 8.053318 46 H 4.896678 7.408927 10.089006 3.905174 6.074108 47 H 6.782671 10.855023 14.494897 8.465773 9.770631 48 H 7.114447 9.877131 12.357463 6.183143 8.238050 6 7 8 9 10 6 N 0.000000 7 N 5.213014 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611937 10.915017 12.999564 0.000000 10 C 3.206878 2.970236 4.412202 10.356033 0.000000 11 C 2.485937 4.469584 5.834608 10.039354 1.555972 12 C 3.570972 2.425989 3.601391 10.420251 1.547642 13 C 4.644540 3.296838 4.152683 11.784449 1.531779 14 C 2.988902 5.398869 6.897960 10.052175 2.545247 15 C 1.294837 4.943177 6.469116 8.866298 2.533184 16 C 5.509674 4.078873 4.236188 12.895687 2.562383 17 C 5.449966 3.631924 4.538935 12.153006 2.550189 18 C 1.380146 6.083393 7.830954 6.863176 4.398811 19 C 6.836024 4.971741 4.698926 14.188374 3.855027 20 C 6.787093 4.600608 4.975230 13.505613 3.841294 21 C 6.083262 2.198704 1.321112 12.468742 3.526657 22 C 2.314812 6.483280 7.928799 7.765420 4.756487 23 C 7.360225 5.165101 5.029882 14.439215 4.321657 24 C 2.458583 6.850395 8.760831 5.388364 5.516179 25 C 6.519619 1.322211 1.355001 12.063556 4.072529 26 C 3.738114 8.050691 9.872893 4.831491 6.807109 27 C 2.836746 6.661332 8.755059 4.834419 5.569641 28 C 4.875239 8.935584 10.846663 3.508631 7.909202 29 C 4.221016 7.702845 9.836853 3.510697 6.868951 30 C 5.067930 8.779890 10.830032 2.596129 7.935764 31 C 6.472271 9.935644 12.011080 1.157693 9.264839 32 H 3.327988 4.937068 5.916049 10.937986 2.141587 33 H 3.008473 2.718527 4.206166 9.440986 2.157512 34 H 3.970278 3.301659 3.915422 11.023434 2.200258 35 H 2.739544 5.327524 7.091264 9.251145 2.806106 36 H 4.027292 5.484971 6.791265 11.008446 2.765079 37 H 3.217710 6.406603 7.851164 10.085501 3.493783 38 H 3.787307 2.055982 4.156639 9.706702 1.936223 39 H 5.211056 3.592988 4.925096 11.439171 2.720076 40 H 7.578507 5.772230 5.175246 15.037595 4.716121 41 H 7.525456 5.219552 5.625333 13.909769 4.717131 42 H 6.380249 3.225978 2.153127 13.024830 3.915767 43 H 3.357114 7.312638 8.653683 7.729452 5.767032 44 H 7.255857 2.101735 2.149595 12.312912 4.911032 45 H 4.091215 8.449869 10.113474 5.636346 7.096456 46 H 2.460383 5.891566 8.049009 5.655992 4.780270 47 H 5.841297 9.895538 11.744003 3.485312 8.892992 48 H 4.856593 7.845413 10.043449 3.488452 7.200718 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170793 3.063853 1.393164 3.861006 4.489590 17 C 3.542058 3.664403 1.395382 3.579567 4.885487 18 C 3.669598 4.402622 5.874947 4.267586 2.215946 19 C 4.442732 4.372973 2.449243 4.874256 5.824134 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798549 2.529155 3.431992 6.005990 5.385182 22 C 3.914223 4.490124 6.155126 4.777222 2.434982 23 C 5.055257 5.077691 2.789881 5.174559 6.508719 24 C 4.936171 5.543191 7.011896 5.306605 3.583483 25 C 5.598202 3.471859 4.012542 6.514079 6.175616 26 C 6.157447 6.692771 8.310468 6.564297 4.720312 27 C 5.215010 5.784281 7.011187 5.353087 4.121113 28 C 7.350309 7.827091 9.413150 7.635937 5.970091 29 C 6.577824 7.063544 8.284014 6.618886 5.506847 30 C 7.530647 7.988489 9.401569 7.659513 6.298418 31 C 8.914327 9.324813 10.709417 8.971047 7.718791 32 H 1.095428 2.815029 2.635606 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634326 34 H 2.720607 1.090055 2.898662 4.204884 3.016960 35 H 2.157481 4.159946 3.523217 1.090374 2.728726 36 H 2.170180 4.240168 2.699056 1.092432 3.442348 37 H 2.162927 4.697372 4.014273 1.092066 2.724396 38 H 3.225214 2.442726 2.695308 3.756878 3.746360 39 H 3.722615 3.918785 2.131554 3.558787 4.902930 40 H 5.163315 5.044051 3.425830 5.671119 6.474743 41 H 5.596471 5.740626 3.423493 5.335346 6.995432 42 H 4.941296 2.862469 3.749830 6.234138 5.516860 43 H 4.949647 5.348149 7.151091 5.826767 3.494800 44 H 6.458197 4.454803 4.800440 7.240779 7.035363 45 H 6.334807 6.870519 8.579546 6.860180 4.840747 46 H 4.564577 5.169087 6.155709 4.606725 3.715730 47 H 8.289897 8.739065 10.402959 8.606340 6.867283 48 H 7.048080 7.497387 8.533729 6.958151 6.144082 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427127 0.000000 21 C 3.395251 4.195112 6.845486 4.125597 4.815628 22 C 6.639813 7.243179 1.368150 7.994426 8.515097 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743323 1.475005 9.248444 9.114734 25 C 4.528083 4.168426 7.366842 5.127905 4.802066 26 C 9.115723 9.104489 2.508684 10.478140 10.471452 27 C 8.083067 7.509218 2.482378 9.381934 8.883219 28 C 10.309385 10.096724 3.779163 11.663766 11.475753 29 C 9.405336 8.679553 3.761818 10.686173 10.041437 30 C 10.439409 9.907366 4.267071 11.758588 11.281674 31 C 11.792805 11.132539 5.705490 13.096802 12.495905 32 H 2.764082 3.831342 4.316127 3.979551 4.794498 33 H 4.122070 4.472017 3.633010 5.449173 5.724041 34 H 2.942729 4.213626 4.649272 4.232332 5.214205 35 H 4.573033 3.784624 4.058824 5.593228 4.949804 36 H 3.411229 2.946144 5.332218 4.186739 3.798868 37 H 4.591613 4.581286 4.295043 5.548303 5.534792 38 H 3.968106 2.869804 4.905267 5.021229 4.183408 39 H 3.353201 1.083702 6.545968 3.872586 2.150122 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399052 1.083166 42 H 3.325578 4.698768 7.067340 3.990294 5.210467 43 H 7.553870 8.277745 2.212281 8.899493 9.537676 44 H 5.402894 4.689229 8.110825 5.874927 5.206814 45 H 9.241453 9.497657 2.735816 10.606294 10.838652 46 H 7.310374 6.540962 2.668081 8.565012 7.904669 47 H 11.247529 11.131490 4.656819 12.610491 12.508960 48 H 9.743465 8.762289 4.632232 10.969219 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816190 0.000000 23 C 4.762082 8.816990 0.000000 24 C 7.901854 2.538136 9.764024 0.000000 25 C 2.088854 7.688342 5.225833 8.135772 0.000000 26 C 8.987727 3.027554 11.067965 1.400711 9.302660 27 C 8.057157 3.765471 9.706725 1.400391 7.941224 28 C 10.057473 4.409038 12.169337 2.421373 10.168863 29 C 9.232926 4.947550 10.940969 2.420739 8.935901 30 C 10.168128 5.206437 12.112116 2.792236 10.002113 31 C 11.427094 6.620807 13.389051 4.230672 11.116483 32 H 4.774397 4.233342 4.826709 5.696607 5.926571 33 H 3.249130 3.803900 6.104295 4.655692 3.886929 34 H 2.645454 4.416716 5.193212 5.935349 4.133627 35 H 6.318055 4.859671 5.718604 4.846716 6.505304 36 H 5.991680 5.799783 4.319030 6.367233 6.458164 37 H 6.878977 4.684601 5.937450 5.333846 7.534814 38 H 3.772100 5.614028 5.071907 5.602329 3.255195 39 H 4.692558 7.214055 3.374032 7.352009 4.258919 40 H 4.573306 8.508906 2.162247 9.975551 5.821614 41 H 5.656049 9.385071 2.140269 9.782904 5.322685 42 H 1.081180 6.835838 4.883510 8.238900 3.149780 43 H 7.533713 1.079755 9.785989 2.942344 8.472288 44 H 3.132769 8.540839 5.760232 8.750970 1.080327 45 H 9.139777 2.733146 11.313750 2.160953 9.677163 46 H 7.408185 4.024961 8.793168 2.145000 7.176382 47 H 10.935001 5.075460 13.165327 3.406411 11.108221 48 H 9.558050 5.889535 11.092583 3.405886 9.034208 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808065 6.145225 8.076325 7.524025 8.389056 33 H 5.762518 4.920367 6.855424 6.162364 7.026962 34 H 6.969774 6.394977 8.198115 7.714296 8.525842 35 H 6.166401 4.641431 7.104251 5.823602 6.957322 36 H 7.644601 6.332873 8.698378 7.566201 8.664117 37 H 6.465062 5.533171 7.557101 6.773227 7.691364 38 H 6.942778 5.234847 7.799475 6.320779 7.528876 39 H 8.742888 6.938952 9.627179 8.017307 9.304921 40 H 11.146996 10.216015 12.381083 11.547082 12.564305 41 H 11.163828 9.421950 12.094905 10.501544 11.793962 42 H 9.255028 8.556902 10.405236 9.788065 10.647097 43 H 2.921804 4.302903 4.252735 5.302073 5.281039 44 H 9.924018 8.412232 10.688813 9.296954 10.401671 45 H 1.084787 3.403139 2.134885 3.873733 3.386861 46 H 3.392999 1.083764 3.874613 2.150899 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350936 3.339251 0.000000 34 H 9.903369 2.571711 1.783319 0.000000 35 H 8.205790 3.061775 4.243984 4.689976 0.000000 36 H 9.947375 2.508141 4.738792 4.530843 1.778305 37 H 9.003890 2.491091 4.902687 4.834322 1.775048 38 H 8.707024 4.038077 2.552160 3.501178 3.437445 39 H 10.461387 4.281576 4.512042 4.671556 3.441022 40 H 13.929011 4.518517 6.127574 4.698456 6.482424 41 H 12.944386 5.766879 6.579902 6.222656 5.499215 42 H 11.953239 4.682248 3.641803 2.538200 6.704496 43 H 6.623921 5.170865 4.620518 5.178677 5.922193 44 H 11.427105 6.866354 4.775774 5.185239 7.120084 45 H 4.588474 6.831218 5.977791 6.980264 6.623123 46 H 4.604583 5.578337 4.409293 5.890530 3.798648 47 H 2.671784 8.954792 7.755380 9.041979 8.119749 48 H 2.672732 8.058516 6.643836 8.252325 6.052229 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060526 4.610976 2.410154 0.000000 40 H 5.014050 6.223889 5.995107 4.955109 0.000000 41 H 4.447176 6.218920 4.745813 2.505543 4.295545 42 H 6.216376 6.996423 4.582047 5.353118 4.200716 43 H 6.845474 5.663101 6.591554 8.268998 9.347219 44 H 7.142479 8.295389 3.773771 4.623075 6.596883 45 H 7.947829 6.665241 7.468910 9.248056 11.187233 46 H 5.510983 4.939066 4.308210 5.914397 9.450776 47 H 9.680866 8.464075 8.836035 10.687837 13.290764 48 H 7.818655 7.195915 6.408907 7.994749 11.886834 41 42 43 44 45 41 H 0.000000 42 H 6.136498 0.000000 43 H 10.426699 7.484635 0.000000 44 H 5.529349 4.165666 9.327974 0.000000 45 H 11.602000 9.284661 2.275516 10.377829 0.000000 46 H 8.398298 7.975362 4.768180 7.616559 4.293026 47 H 13.148804 11.236060 4.712172 11.638258 2.464153 48 H 10.446137 10.204505 6.321592 9.279956 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619753 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234343917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1372 240. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000249 -0.000003095 -0.000001646 2 9 0.000000025 -0.000002370 -0.000000967 3 9 0.000000186 0.000001216 -0.000001024 4 8 0.000000080 0.000001315 0.000000597 5 7 -0.000000140 -0.000001207 0.000002345 6 7 0.000000192 -0.000000090 -0.000001292 7 7 -0.000000277 0.000000292 0.000003230 8 7 -0.000000136 -0.000001169 0.000004266 9 7 0.000000028 0.000002649 0.000001080 10 6 -0.000000007 0.000000117 -0.000000307 11 6 0.000000059 -0.000000437 -0.000001778 12 6 0.000000070 -0.000001365 0.000001144 13 6 0.000000124 0.000000416 -0.000000254 14 6 0.000000226 0.000001027 -0.000002792 15 6 -0.000000116 -0.000001039 -0.000001413 16 6 -0.000000064 -0.000000844 -0.000000805 17 6 -0.000000012 0.000001815 -0.000000162 18 6 0.000000117 -0.000001145 -0.000000851 19 6 0.000000193 -0.000000599 -0.000000925 20 6 0.000000090 0.000002145 -0.000000366 21 6 -0.000000406 -0.000001702 0.000003065 22 6 -0.000000021 -0.000002601 -0.000001285 23 6 -0.000000127 0.000000868 -0.000001000 24 6 0.000000007 -0.000000283 -0.000000550 25 6 -0.000000359 0.000000040 0.000004333 26 6 -0.000000018 -0.000001070 -0.000000602 27 6 0.000000031 0.000001178 0.000000100 28 6 0.000000146 -0.000000202 -0.000000356 29 6 0.000000130 0.000002010 0.000000441 30 6 -0.000000002 0.000001204 0.000000349 31 6 -0.000000263 0.000001954 0.000000939 32 1 0.000000101 -0.000001343 -0.000002205 33 1 -0.000000069 -0.000001357 0.000001469 34 1 -0.000000067 -0.000002506 0.000000560 35 1 0.000000154 0.000001939 -0.000002307 36 1 0.000000204 0.000001451 -0.000002988 37 1 0.000000259 0.000000637 -0.000003916 38 1 -0.000000178 0.000001479 0.000001531 39 1 0.000000007 0.000002771 0.000000099 40 1 0.000000039 -0.000001561 -0.000001390 41 1 0.000000027 0.000003310 -0.000000286 42 1 -0.000000129 -0.000003077 0.000002403 43 1 -0.000000011 -0.000003605 -0.000001244 44 1 -0.000000276 0.000000955 0.000005221 45 1 0.000000037 -0.000002218 -0.000001091 46 1 -0.000000056 0.000001814 0.000000073 47 1 -0.000000034 -0.000000883 -0.000000334 48 1 -0.000000011 0.000003166 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005221 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000071 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= 3.41D-11 DEPred=-7.70D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00184 0.00286 0.00381 0.00582 0.00637 Eigenvalues --- 0.00881 0.00912 0.01198 0.01462 0.01510 Eigenvalues --- 0.01724 0.01842 0.01945 0.02096 0.02114 Eigenvalues --- 0.02147 0.02156 0.02181 0.02190 0.02197 Eigenvalues --- 0.02205 0.02212 0.02217 0.02233 0.02257 Eigenvalues --- 0.02273 0.02281 0.02286 0.02340 0.02485 Eigenvalues --- 0.02520 0.02639 0.02853 0.03648 0.03987 Eigenvalues --- 0.04875 0.05012 0.05161 0.05503 0.05550 Eigenvalues --- 0.05647 0.05764 0.05921 0.06684 0.07135 Eigenvalues --- 0.07592 0.08357 0.08428 0.09309 0.12469 Eigenvalues --- 0.14168 0.14793 0.15841 0.15935 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16015 Eigenvalues --- 0.16076 0.16081 0.16121 0.16261 0.17121 Eigenvalues --- 0.17852 0.19482 0.20956 0.21667 0.22257 Eigenvalues --- 0.22443 0.22736 0.23523 0.24052 0.24140 Eigenvalues --- 0.24354 0.24570 0.24844 0.24883 0.25031 Eigenvalues --- 0.25322 0.25852 0.26171 0.27025 0.27704 Eigenvalues --- 0.28257 0.28682 0.29427 0.30865 0.31550 Eigenvalues --- 0.32686 0.33419 0.33960 0.34171 0.34392 Eigenvalues --- 0.34531 0.34572 0.34605 0.34866 0.35243 Eigenvalues --- 0.35386 0.35475 0.35503 0.35578 0.35623 Eigenvalues --- 0.35634 0.35731 0.35914 0.36139 0.36253 Eigenvalues --- 0.37169 0.39516 0.40764 0.42113 0.42517 Eigenvalues --- 0.43122 0.43325 0.44546 0.45923 0.46530 Eigenvalues --- 0.46654 0.46854 0.47478 0.47585 0.47678 Eigenvalues --- 0.48069 0.49392 0.49795 0.50343 0.52498 Eigenvalues --- 0.52941 0.53617 0.54562 0.56933 0.60849 Eigenvalues --- 0.63551 0.66035 1.29444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.96251939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28533 0.71467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78735 -0.00000 0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 -0.00000 -0.00000 -0.00000 1.87716 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 -0.00000 0.00000 -0.00000 1.87125 A10 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 -0.00000 0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 0.00000 2.11485 A38 2.17967 0.00000 -0.00000 0.00000 -0.00000 2.17967 A39 2.07464 0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 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0.00000 2.10436 A73 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 -0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 0.00000 2.08771 A76 2.10425 0.00000 -0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 -0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 0.00000 0.00000 -0.00000 0.00000 2.08920 A79 2.10367 0.00000 -0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 -0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00644 0.00000 0.00000 -0.00000 0.00000 0.00644 D2 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D3 -0.00668 -0.00000 -0.00000 0.00000 -0.00000 -0.00669 D4 3.12562 -0.00000 0.00000 -0.00000 0.00000 3.12562 D5 -2.88316 0.00000 -0.00000 -0.00000 -0.00001 -2.88316 D6 -0.80421 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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=-1.994742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570286 2.611284 2 9 0 -3.549740 -0.898602 1.750521 3 9 0 -6.946880 -0.979052 -1.466036 4 8 0 -0.786285 0.289468 -1.237570 5 7 0 -2.181884 2.002431 0.774015 6 7 0 1.563625 -1.046310 0.241187 7 7 0 -1.975585 2.737074 -0.338074 8 7 0 -3.800797 3.472933 0.762386 9 7 0 8.679454 0.813951 -1.719932 10 6 0 -1.504199 -0.187923 -0.127175 11 6 0 -0.870561 -1.549402 0.280167 12 6 0 -1.370794 0.828631 1.032143 13 6 0 -2.977451 -0.400223 -0.488843 14 6 0 -0.778644 -2.495193 -0.919866 15 6 0 0.492556 -1.364300 0.895630 16 6 0 -3.933674 -0.750492 0.461871 17 6 0 -3.426305 -0.253495 -1.801889 18 6 0 2.660455 -0.940686 1.072217 19 6 0 -5.271356 -0.950460 0.169967 20 6 0 -4.760419 -0.446077 -2.148542 21 6 0 -3.280110 2.444273 1.407430 22 6 0 2.403999 -1.185998 2.393538 23 6 0 -5.659034 -0.791086 -1.151999 24 6 0 3.964015 -0.574782 0.486995 25 6 0 -2.969830 3.607833 -0.299369 26 6 0 5.149492 -0.668332 1.227187 27 6 0 4.019589 -0.123355 -0.837475 28 6 0 6.364298 -0.310084 0.664830 29 6 0 5.230579 0.235837 -1.410026 30 6 0 6.406778 0.144772 -0.658316 31 6 0 7.665771 0.515532 -1.247020 32 1 0 -1.528070 -1.981984 1.042085 33 1 0 -0.323299 1.131719 1.105252 34 1 0 -1.695447 0.405611 1.982866 35 1 0 -0.109862 -2.072057 -1.669933 36 1 0 -1.764809 -2.646832 -1.364718 37 1 0 -0.385491 -3.463419 -0.602724 38 1 0 -1.011307 1.229665 -1.350473 39 1 0 -2.700296 0.009826 -2.562141 40 1 0 -5.980348 -1.217480 0.943295 41 1 0 -5.107041 -0.333147 -3.168517 42 1 0 -3.647032 1.993310 2.318995 43 1 0 3.081741 -1.154209 3.233493 44 1 0 -3.091939 4.364673 -1.060545 45 1 0 5.129128 -1.036272 2.247466 46 1 0 3.099773 -0.057459 -1.406807 47 1 0 7.281055 -0.385426 1.238678 48 1 0 5.272524 0.587701 -2.434733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540702 4.239915 6.293987 0.000000 5 N 4.970716 3.352698 6.050806 2.988045 0.000000 6 N 2.561570 5.333518 8.680313 3.081088 4.858763 7 N 5.886853 4.478653 6.308381 2.866061 1.348703 8 N 7.036979 4.488848 5.889302 4.818875 2.187096 9 N 9.348558 12.826927 15.730913 9.492521 11.207182 10 C 3.803962 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124657 6.347927 2.385806 3.818242 12 C 3.567373 2.871795 6.371919 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828513 14 C 3.955596 4.166418 6.375274 2.802737 5.006690 15 C 1.746355 4.157868 7.814799 2.986791 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277924 17 C 6.213852 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247271 9.937056 4.327634 5.674427 19 C 6.522562 2.337692 2.341945 4.861527 4.316164 20 C 7.364254 4.107702 2.351698 4.143023 4.602757 21 C 5.811154 3.371234 5.781104 4.225917 1.342586 22 C 1.716544 5.995254 10.118205 5.053697 5.815433 23 C 7.468893 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626131 11.091681 5.127027 6.670569 25 C 7.006188 4.984606 6.182035 4.081622 2.085743 26 C 4.703887 8.718001 12.396460 6.498143 7.815845 27 C 4.970796 8.037006 11.017747 4.840137 6.750862 28 C 6.078687 9.990657 13.497243 7.423572 8.854201 29 C 6.288971 9.400533 12.238039 6.019574 7.926885 30 C 6.759035 10.296765 13.425184 7.217799 8.903234 31 C 8.193332 11.694986 14.690517 8.455083 10.162271 32 H 2.792828 2.400572 6.054754 3.302509 4.046591 33 H 3.272732 3.866328 7.412064 2.532303 2.078989 34 H 3.202516 2.278894 6.433488 3.348324 2.061013 35 H 4.394522 4.990918 6.926835 2.494251 5.183398 36 H 4.823688 3.993370 5.444779 3.097666 5.134567 37 H 3.897741 4.704096 7.068890 3.827248 5.915907 38 H 5.159530 4.537546 6.334257 0.973320 2.545755 39 H 6.413494 4.488413 4.495865 2.344382 3.920352 40 H 6.938327 2.580921 2.606896 5.831411 4.982450 41 H 8.317811 5.190555 2.588559 4.773378 5.436453 42 H 5.663642 2.948861 5.835271 4.871971 2.129250 43 H 2.453453 6.800079 11.076529 6.085740 6.612047 44 H 7.964303 5.984457 6.601545 4.685581 3.126338 45 H 4.431239 8.694173 12.634213 6.992508 8.053302 46 H 4.896678 7.408931 10.089007 3.905182 6.074128 47 H 6.782671 10.855020 14.494896 8.465770 9.770619 48 H 7.114448 9.877135 12.357465 6.183147 8.238066 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611936 10.915026 12.999567 0.000000 10 C 3.206878 2.970235 4.412205 10.356032 0.000000 11 C 2.485937 4.469583 5.834609 10.039353 1.555972 12 C 3.570971 2.425989 3.601391 10.420250 1.547642 13 C 4.644540 3.296832 4.152687 11.784449 1.531779 14 C 2.988902 5.398868 6.897964 10.052172 2.545247 15 C 1.294837 4.943178 6.469115 8.866298 2.533184 16 C 5.509674 4.078865 4.236187 12.895687 2.562384 17 C 5.449966 3.631920 4.538944 12.153006 2.550188 18 C 1.380146 6.083397 7.830952 6.863177 4.398811 19 C 6.836025 4.971732 4.698926 14.188374 3.855027 20 C 6.787093 4.600603 4.975240 13.505613 3.841294 21 C 6.083261 2.198704 1.321112 12.468741 3.526660 22 C 2.314811 6.483283 7.928795 7.765421 4.756486 23 C 7.360225 5.165093 5.029888 14.439215 4.321658 24 C 2.458583 6.850400 8.760830 5.388364 5.516179 25 C 6.519622 1.322211 1.355001 12.063564 4.072529 26 C 3.738115 8.050687 9.872882 4.831491 6.807106 27 C 2.836744 6.661349 8.755072 4.834419 5.569643 28 C 4.875240 8.935583 10.846654 3.508631 7.909200 29 C 4.221014 7.702862 9.836866 3.510697 6.868953 30 C 5.067929 8.779897 10.830034 2.596129 7.935764 31 C 6.472271 9.935652 12.011083 1.157693 9.264839 32 H 3.327988 4.937065 5.916049 10.937986 2.141586 33 H 3.008472 2.718529 4.206166 9.440985 2.157512 34 H 3.970274 3.301659 3.915422 11.023431 2.200257 35 H 2.739544 5.327524 7.091268 9.251142 2.806107 36 H 4.027291 5.484968 6.791270 11.008443 2.765079 37 H 3.217709 6.406602 7.851166 10.085498 3.493784 38 H 3.787311 2.055984 4.156643 9.706707 1.936222 39 H 5.211056 3.592988 4.925109 11.439171 2.720076 40 H 7.578508 5.772220 5.175243 15.037595 4.716122 41 H 7.525455 5.219548 5.625346 13.909769 4.717131 42 H 6.380245 3.225978 2.153127 13.024825 3.915771 43 H 3.357114 7.312642 8.653678 7.729454 5.767031 44 H 7.255861 2.101734 2.149595 12.312924 4.911031 45 H 4.091218 8.449858 10.113454 5.636345 7.096452 46 H 2.460378 5.891592 8.049033 5.655992 4.780275 47 H 5.841298 9.895532 11.743987 3.485312 8.892989 48 H 4.856591 7.845437 10.043470 3.488452 7.200722 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063852 1.393164 3.861009 4.489590 17 C 3.542057 3.664404 1.395382 3.579565 4.885486 18 C 3.669598 4.402620 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874258 5.824133 20 C 4.716668 4.819875 2.436325 4.643604 6.140347 21 C 4.798550 2.529156 3.431998 6.005993 5.385181 22 C 3.914223 4.490121 6.155125 4.777222 2.434981 23 C 5.055256 5.077692 2.789881 5.174560 6.508718 24 C 4.936171 5.543189 7.011896 5.306605 3.583483 25 C 5.598202 3.471859 4.012539 6.514080 6.175617 26 C 6.157448 6.692763 8.310466 6.564302 4.720313 27 C 5.215007 5.784287 7.011189 5.353079 4.121111 28 C 7.350310 7.827084 9.413149 7.635941 5.970092 29 C 6.577822 7.063549 8.284016 6.618878 5.506846 30 C 7.530646 7.988487 9.401569 7.659512 6.298418 31 C 8.914326 9.324811 10.709417 8.971044 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634326 34 H 2.720606 1.090055 2.898663 4.204883 3.016956 35 H 2.157481 4.159946 3.523218 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225214 2.442727 2.695304 3.756876 3.746363 39 H 3.722612 3.918787 2.131554 3.558783 4.902928 40 H 5.163316 5.044051 3.425830 5.671123 6.474744 41 H 5.596469 5.740628 3.423493 5.335344 6.995431 42 H 4.941297 2.862469 3.749839 6.234142 5.516856 43 H 4.949646 5.348146 7.151090 5.826766 3.494800 44 H 6.458197 4.454804 4.800436 7.240779 7.035364 45 H 6.334811 6.870506 8.579543 6.860190 4.840750 46 H 4.564573 5.169100 6.155712 4.606710 3.715727 47 H 8.289899 8.739055 10.402956 8.606346 6.867285 48 H 7.048077 7.497396 8.533732 6.958139 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395254 4.195122 6.845483 4.125601 4.815638 22 C 6.639812 7.243178 1.368150 7.994424 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743323 1.475005 9.248444 9.114734 25 C 4.528076 4.168427 7.366844 5.127897 4.802066 26 C 9.115721 9.104488 2.508685 10.478139 10.471452 27 C 8.083069 7.509220 2.482378 9.381935 8.883220 28 C 10.309383 10.096724 3.779163 11.663765 11.475753 29 C 9.405338 8.679554 3.761818 10.686175 10.041438 30 C 10.439409 9.907366 4.267071 11.758588 11.281674 31 C 11.792805 11.132539 5.705490 13.096802 12.495905 32 H 2.764083 3.831339 4.316127 3.979550 4.794496 33 H 4.122070 4.472017 3.633008 5.449174 5.724041 34 H 2.942730 4.213628 4.649267 4.232334 5.214207 35 H 4.573036 3.784624 4.058824 5.593231 4.949804 36 H 3.411233 2.946142 5.332218 4.186743 3.798867 37 H 4.591616 4.581284 4.295043 5.548305 5.534790 38 H 3.968103 2.869801 4.905271 5.021225 4.183404 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325586 4.698780 7.067332 3.990304 5.210482 43 H 7.553868 8.277743 2.212281 8.899491 9.537675 44 H 5.402886 4.689228 8.110829 5.874917 5.206811 45 H 9.241450 9.497655 2.735816 10.606292 10.838651 46 H 7.310378 6.540964 2.668080 8.565014 7.904671 47 H 11.247527 11.131488 4.656820 12.610489 12.508959 48 H 9.743468 8.762291 4.632232 10.969221 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816184 0.000000 23 C 4.762090 8.816988 0.000000 24 C 7.901851 2.538137 9.764024 0.000000 25 C 2.088854 7.688342 5.225829 8.135776 0.000000 26 C 8.987713 3.027554 11.067964 1.400711 9.302653 27 C 8.057166 3.765472 9.706726 1.400391 7.941241 28 C 10.057462 4.409039 12.169336 2.421373 10.168859 29 C 9.232935 4.947552 10.940970 2.420739 8.935918 30 C 10.168127 5.206438 12.112116 2.792237 10.002120 31 C 11.427093 6.620808 13.389051 4.230672 11.116491 32 H 4.774397 4.233342 4.826707 5.696608 5.926569 33 H 3.249129 3.803899 6.104296 4.655690 3.886930 34 H 2.645453 4.416711 5.193215 5.935344 4.133627 35 H 6.318059 4.859670 5.718605 4.846715 6.505306 36 H 5.991685 5.799783 4.319032 6.367233 6.458164 37 H 6.878979 4.684601 5.937451 5.333846 7.534815 38 H 3.772104 5.614032 5.071903 5.602334 3.255199 39 H 4.692570 7.214054 3.374032 7.352009 4.258925 40 H 4.573307 8.508905 2.162246 9.975551 5.821604 41 H 5.656061 9.385069 2.140269 9.782904 5.322688 42 H 1.081180 6.835827 4.883524 8.238893 3.149780 43 H 7.533706 1.079755 9.785987 2.942345 8.472289 44 H 3.132769 8.540841 5.760225 8.750976 1.080327 45 H 9.139756 2.733145 11.313749 2.160953 9.677148 46 H 7.408204 4.024962 8.793170 2.145000 7.176410 47 H 10.934984 5.075460 13.165326 3.406412 11.108211 48 H 9.558066 5.889537 11.092584 3.405886 9.034234 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385764 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808067 6.145223 8.076326 7.524023 8.389056 33 H 5.762508 4.920374 6.855416 6.162370 7.026960 34 H 6.969763 6.394980 8.198105 7.714297 8.525839 35 H 6.166406 4.641422 7.104254 5.823594 6.957320 36 H 7.644606 6.332865 8.698381 7.566193 8.664115 37 H 6.465070 5.533161 7.557107 6.773217 7.691362 38 H 6.942778 5.234858 7.799476 6.320790 7.528881 39 H 8.742888 6.938953 9.627178 8.017308 9.304921 40 H 11.146995 10.216016 12.381082 11.547083 12.564305 41 H 11.163828 9.421951 12.094904 10.501544 11.793962 42 H 9.255011 8.556907 10.405221 9.788069 10.647092 43 H 2.921803 4.302906 4.252735 5.302076 5.281042 44 H 9.924014 8.412252 10.688811 9.296974 10.401681 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396678 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350934 3.339253 0.000000 34 H 9.903365 2.571711 1.783319 0.000000 35 H 8.205787 3.061775 4.243983 4.689974 0.000000 36 H 9.947373 2.508140 4.738792 4.530843 1.778305 37 H 9.003887 2.491090 4.902687 4.834320 1.775048 38 H 8.707029 4.038077 2.552163 3.501180 3.437444 39 H 10.461387 4.281573 4.512043 4.671558 3.441020 40 H 13.929011 4.518518 6.127574 4.698458 6.482427 41 H 12.944386 5.766876 6.579903 6.222658 5.499214 42 H 11.953234 4.682250 3.641800 2.538199 6.704500 43 H 6.623923 5.170865 4.620517 5.178672 5.922193 44 H 11.427115 6.866352 4.775775 5.185239 7.120086 45 H 4.588473 6.831222 5.977775 6.980248 6.623133 46 H 4.604583 5.578333 4.409309 5.890539 3.798631 47 H 2.671783 8.954794 7.755369 9.041966 8.119754 48 H 2.672732 8.058513 6.643846 8.252331 6.052216 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793308 0.000000 39 H 3.060522 4.610973 2.410152 0.000000 40 H 5.014054 6.223892 5.995103 4.955109 0.000000 41 H 4.447173 6.218917 4.745809 2.505543 4.295545 42 H 6.216384 6.996426 4.582052 5.353131 4.200724 43 H 6.845474 5.663101 6.591559 8.268997 9.347217 44 H 7.142478 8.295389 3.773773 4.623080 6.596871 45 H 7.947839 6.665257 7.468907 9.248055 11.187231 46 H 5.510969 4.939046 4.308229 5.914400 9.450778 47 H 9.680872 8.464085 8.836034 10.687836 13.290763 48 H 7.818644 7.195899 6.408921 7.994751 11.886836 41 42 43 44 45 41 H 0.000000 42 H 6.136515 0.000000 43 H 10.426698 7.484623 0.000000 44 H 5.529349 4.165666 9.327977 0.000000 45 H 11.602000 9.284636 2.275511 10.377817 0.000000 46 H 8.398299 7.975376 4.768183 7.616590 4.293026 47 H 13.148804 11.236039 4.712171 11.638250 2.464152 48 H 10.446137 10.204516 6.321596 9.279987 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619752 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234401725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1617 867. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000106 -0.000003051 -0.000001743 2 9 0.000000041 -0.000002344 -0.000000978 3 9 0.000000105 0.000001192 -0.000001058 4 8 0.000000000 0.000001365 0.000000484 5 7 -0.000000173 -0.000001112 0.000002352 6 7 0.000000064 -0.000000162 -0.000001101 7 7 -0.000000245 0.000000216 0.000003392 8 7 -0.000000282 -0.000001171 0.000004171 9 7 -0.000000032 0.000002650 0.000001125 10 6 0.000000012 0.000000054 -0.000000146 11 6 0.000000105 -0.000000407 -0.000001698 12 6 -0.000000026 -0.000001288 0.000001135 13 6 0.000000020 0.000000325 -0.000000342 14 6 0.000000192 0.000000984 -0.000002808 15 6 0.000000038 -0.000001042 -0.000001450 16 6 0.000000012 -0.000000855 -0.000000790 17 6 0.000000035 0.000001831 -0.000000174 18 6 0.000000075 -0.000001089 -0.000000940 19 6 0.000000129 -0.000000604 -0.000000994 20 6 0.000000040 0.000002143 -0.000000429 21 6 -0.000000165 -0.000001912 0.000003012 22 6 0.000000057 -0.000002647 -0.000001257 23 6 -0.000000006 0.000000900 -0.000000873 24 6 0.000000030 -0.000000303 -0.000000537 25 6 -0.000000253 0.000000097 0.000004319 26 6 0.000000064 -0.000001074 -0.000000636 27 6 0.000000051 0.000001275 -0.000000024 28 6 0.000000040 -0.000000286 -0.000000320 29 6 0.000000083 0.000002017 0.000000502 30 6 0.000000045 0.000001245 0.000000298 31 6 -0.000000254 0.000001944 0.000000884 32 1 0.000000128 -0.000001341 -0.000002209 33 1 -0.000000106 -0.000001357 0.000001461 34 1 -0.000000058 -0.000002477 0.000000563 35 1 0.000000158 0.000001936 -0.000002309 36 1 0.000000199 0.000001447 -0.000002998 37 1 0.000000249 0.000000654 -0.000003940 38 1 -0.000000113 0.000001481 0.000001545 39 1 0.000000010 0.000002788 0.000000112 40 1 0.000000066 -0.000001568 -0.000001358 41 1 0.000000032 0.000003319 -0.000000306 42 1 -0.000000184 -0.000003032 0.000002434 43 1 0.000000056 -0.000003592 -0.000001208 44 1 -0.000000323 0.000000995 0.000005220 45 1 0.000000047 -0.000002285 -0.000001049 46 1 -0.000000009 0.000001860 0.000000083 47 1 -0.000000017 -0.000000938 -0.000000296 48 1 -0.000000042 0.000003220 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005220 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000022 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= -4.77D-11 DEPred=-1.99D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00239 0.00302 0.00373 0.00587 0.00600 Eigenvalues --- 0.00869 0.00894 0.01200 0.01462 0.01508 Eigenvalues --- 0.01728 0.01833 0.01945 0.02096 0.02113 Eigenvalues --- 0.02148 0.02157 0.02181 0.02189 0.02197 Eigenvalues --- 0.02205 0.02212 0.02217 0.02232 0.02253 Eigenvalues --- 0.02273 0.02281 0.02282 0.02340 0.02483 Eigenvalues --- 0.02517 0.02640 0.02852 0.03629 0.03988 Eigenvalues --- 0.04877 0.05014 0.05166 0.05434 0.05547 Eigenvalues --- 0.05647 0.05760 0.05926 0.06645 0.07094 Eigenvalues --- 0.07587 0.08344 0.08420 0.09302 0.12465 Eigenvalues --- 0.14070 0.14782 0.15809 0.15929 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16057 0.16077 0.16122 0.16262 0.17119 Eigenvalues --- 0.17877 0.19387 0.20943 0.21641 0.22243 Eigenvalues --- 0.22433 0.22723 0.23515 0.24055 0.24132 Eigenvalues --- 0.24359 0.24625 0.24842 0.24874 0.25034 Eigenvalues --- 0.25240 0.25844 0.26179 0.27058 0.27629 Eigenvalues --- 0.28263 0.28672 0.29426 0.30835 0.31557 Eigenvalues --- 0.32653 0.33506 0.33907 0.34179 0.34412 Eigenvalues --- 0.34534 0.34575 0.34609 0.34870 0.35249 Eigenvalues --- 0.35368 0.35475 0.35503 0.35572 0.35625 Eigenvalues --- 0.35630 0.35729 0.35914 0.36127 0.36256 Eigenvalues --- 0.37125 0.39495 0.40690 0.42108 0.42514 Eigenvalues --- 0.43111 0.43301 0.44506 0.45902 0.46567 Eigenvalues --- 0.46635 0.46837 0.47448 0.47587 0.47683 Eigenvalues --- 0.48056 0.49083 0.49829 0.50314 0.52524 Eigenvalues --- 0.52964 0.53605 0.54550 0.56947 0.60870 Eigenvalues --- 0.63797 0.65870 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.77586786D-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= 2.39404616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78735 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87716 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.971401D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745255 -1.570292 2.611284 2 9 0 -3.549739 -0.898600 1.750522 3 9 0 -6.946881 -0.979050 -1.466034 4 8 0 -0.786285 0.289466 -1.237571 5 7 0 -2.181882 2.002431 0.774013 6 7 0 1.563625 -1.046311 0.241188 7 7 0 -1.975582 2.737073 -0.338076 8 7 0 -3.800793 3.472934 0.762383 9 7 0 8.679451 0.813958 -1.719930 10 6 0 -1.504198 -0.187925 -0.127176 11 6 0 -0.870561 -1.549403 0.280168 12 6 0 -1.370793 0.828630 1.032141 13 6 0 -2.977451 -0.400224 -0.488842 14 6 0 -0.778645 -2.495195 -0.919865 15 6 0 0.492556 -1.364302 0.895630 16 6 0 -3.933674 -0.750491 0.461872 17 6 0 -3.426306 -0.253496 -1.801889 18 6 0 2.660455 -0.940688 1.072217 19 6 0 -5.271356 -0.950458 0.169969 20 6 0 -4.760420 -0.446077 -2.148541 21 6 0 -3.280107 2.444274 1.407428 22 6 0 2.403999 -1.186002 2.393537 23 6 0 -5.659035 -0.791085 -1.151997 24 6 0 3.964014 -0.574782 0.486996 25 6 0 -2.969826 3.607833 -0.299372 26 6 0 5.149492 -0.668334 1.227187 27 6 0 4.019588 -0.123352 -0.837473 28 6 0 6.364297 -0.310084 0.664830 29 6 0 5.230577 0.235842 -1.410025 30 6 0 6.406776 0.144776 -0.658315 31 6 0 7.665768 0.515537 -1.247019 32 1 0 -1.528071 -1.981984 1.042085 33 1 0 -0.323298 1.131718 1.105251 34 1 0 -1.695446 0.405612 1.982865 35 1 0 -0.109863 -2.072060 -1.669932 36 1 0 -1.764809 -2.646834 -1.364718 37 1 0 -0.385493 -3.463421 -0.602722 38 1 0 -1.011306 1.229662 -1.350475 39 1 0 -2.700296 0.009824 -2.562142 40 1 0 -5.980348 -1.217478 0.943297 41 1 0 -5.107042 -0.333148 -3.168516 42 1 0 -3.647030 1.993312 2.318992 43 1 0 3.081742 -1.154215 3.233493 44 1 0 -3.091934 4.364673 -1.060548 45 1 0 5.129128 -1.036276 2.247465 46 1 0 3.099771 -0.057454 -1.406805 47 1 0 7.281055 -0.385427 1.238677 48 1 0 5.272522 0.587709 -2.434730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540704 4.239915 6.293987 0.000000 5 N 4.970719 3.352699 6.050806 2.988045 0.000000 6 N 2.561570 5.333517 8.680313 3.081088 4.858760 7 N 5.886856 4.478653 6.308382 2.866061 1.348703 8 N 7.036982 4.488848 5.889302 4.818875 2.187096 9 N 9.348558 12.826925 15.730912 9.492519 11.207175 10 C 3.803964 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124657 6.347927 2.385806 3.818242 12 C 3.567376 2.871795 6.371919 2.404983 1.449933 13 C 4.983812 2.364455 4.128718 2.416087 2.828513 14 C 3.955594 4.166418 6.375275 2.802737 5.006689 15 C 1.746355 4.157868 7.814799 2.986792 4.301430 16 C 5.213868 1.352761 3.584477 3.725007 3.277924 17 C 6.213853 3.612619 3.610218 2.753720 3.643222 18 C 2.536359 6.247270 9.937056 4.327634 5.674425 19 C 6.522563 2.337691 2.341945 4.861527 4.316165 20 C 7.364255 4.107702 2.351698 4.143023 4.602757 21 C 5.811157 3.371235 5.781104 4.225916 1.342586 22 C 1.716544 5.995254 10.118205 5.053698 5.815434 23 C 7.468893 3.589610 1.338842 4.991854 4.858378 24 C 3.982970 7.626129 11.091681 5.127026 6.670566 25 C 7.006192 4.984607 6.182036 4.081622 2.085743 26 C 4.703887 8.718000 12.396460 6.498143 7.815843 27 C 4.970796 8.037005 11.017747 4.840135 6.750857 28 C 6.078688 9.990656 13.497243 7.423572 8.854198 29 C 6.288971 9.400531 12.238038 6.019572 7.926879 30 C 6.759035 10.296763 13.425183 7.217797 8.903229 31 C 8.193331 11.694984 14.690516 8.455081 10.162265 32 H 2.792827 2.400572 6.054754 3.302509 4.046591 33 H 3.272735 3.866328 7.412064 2.532303 2.078989 34 H 3.202519 2.278893 6.433487 3.348324 2.061013 35 H 4.394520 4.990918 6.926836 2.494251 5.183398 36 H 4.823686 3.993371 5.444780 3.097665 5.134567 37 H 3.897738 4.704096 7.068891 3.827248 5.915907 38 H 5.159533 4.537546 6.334257 0.973320 2.545755 39 H 6.413495 4.488413 4.495865 2.344382 3.920352 40 H 6.938328 2.580921 2.606896 5.831411 4.982451 41 H 8.317812 5.190555 2.588559 4.773378 5.436453 42 H 5.663645 2.948861 5.835270 4.871971 2.129250 43 H 2.453453 6.800080 11.076529 6.085742 6.612049 44 H 7.964306 5.984459 6.601546 4.685581 3.126338 45 H 4.431239 8.694173 12.634213 6.992508 8.053302 46 H 4.896678 7.408929 10.089007 3.905179 6.074121 47 H 6.782672 10.855019 14.494896 8.465770 9.770617 48 H 7.114448 9.877132 12.357464 6.183145 8.238058 6 7 8 9 10 6 N 0.000000 7 N 5.213015 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611936 10.915018 12.999559 0.000000 10 C 3.206877 2.970235 4.412205 10.356030 0.000000 11 C 2.485937 4.469583 5.834609 10.039353 1.555972 12 C 3.570968 2.425989 3.601391 10.420245 1.547642 13 C 4.644539 3.296833 4.152687 11.784447 1.531779 14 C 2.988903 5.398868 6.897964 10.052173 2.545247 15 C 1.294837 4.943178 6.469115 8.866297 2.533184 16 C 5.509674 4.078866 4.236188 12.895685 2.562384 17 C 5.449966 3.631921 4.538944 12.153005 2.550188 18 C 1.380146 6.083395 7.830951 6.863176 4.398811 19 C 6.836024 4.971733 4.698927 14.188372 3.855027 20 C 6.787093 4.600604 4.975240 13.505611 3.841294 21 C 6.083259 2.198704 1.321112 12.468734 3.526660 22 C 2.314811 6.483284 7.928796 7.765420 4.756487 23 C 7.360225 5.165094 5.029888 14.439213 4.321658 24 C 2.458583 6.850397 8.760827 5.388364 5.516178 25 C 6.519619 1.322211 1.355001 12.063556 4.072529 26 C 3.738115 8.050685 9.872880 4.831491 6.807106 27 C 2.836744 6.661343 8.755066 4.834419 5.569641 28 C 4.875240 8.935579 10.846650 3.508631 7.909199 29 C 4.221014 7.702854 9.836858 3.510697 6.868951 30 C 5.067929 8.779891 10.830028 2.596129 7.935762 31 C 6.472270 9.935645 12.011075 1.157693 9.264836 32 H 3.327988 4.937066 5.916049 10.937985 2.141586 33 H 3.008469 2.718529 4.206166 9.440980 2.157512 34 H 3.970272 3.301659 3.915422 11.023427 2.200257 35 H 2.739544 5.327524 7.091269 9.251142 2.806107 36 H 4.027292 5.484968 6.791270 11.008444 2.765079 37 H 3.217711 6.406602 7.851167 10.085501 3.493784 38 H 3.787309 2.055984 4.156643 9.706703 1.936222 39 H 5.211055 3.592989 4.925108 11.439170 2.720076 40 H 7.578507 5.772221 5.175244 15.037593 4.716122 41 H 7.525455 5.219549 5.625346 13.909768 4.717131 42 H 6.380243 3.225978 2.153127 13.024819 3.915771 43 H 3.357114 7.312643 8.653681 7.729454 5.767032 44 H 7.255859 2.101734 2.149595 12.312915 4.911032 45 H 4.091218 8.449857 10.113454 5.636345 7.096453 46 H 2.460378 5.891585 8.049025 5.655991 4.780273 47 H 5.841298 9.895528 11.743984 3.485311 8.892988 48 H 4.856591 7.845428 10.043461 3.488452 7.200719 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063852 1.393164 3.861010 4.489590 17 C 3.542057 3.664404 1.395382 3.579566 4.885486 18 C 3.669598 4.402618 5.874946 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874259 5.824133 20 C 4.716668 4.819875 2.436325 4.643604 6.140347 21 C 4.798550 2.529156 3.431998 6.005994 5.385181 22 C 3.914223 4.490122 6.155126 4.777222 2.434981 23 C 5.055257 5.077692 2.789881 5.174561 6.508718 24 C 4.936171 5.543186 7.011895 5.306606 3.583483 25 C 5.598202 3.471859 4.012540 6.514080 6.175617 26 C 6.157448 6.692761 8.310466 6.564302 4.720313 27 C 5.215007 5.784283 7.011188 5.353081 4.121111 28 C 7.350310 7.827081 9.413148 7.635941 5.970092 29 C 6.577822 7.063544 8.284014 6.618880 5.506846 30 C 7.530646 7.988484 9.401567 7.659513 6.298417 31 C 8.914325 9.324807 10.709415 8.971046 7.718790 32 H 1.095428 2.815029 2.635604 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634325 34 H 2.720606 1.090055 2.898662 4.204883 3.016956 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442347 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225214 2.442727 2.695304 3.756876 3.746363 39 H 3.722612 3.918787 2.131554 3.558783 4.902929 40 H 5.163316 5.044051 3.425830 5.671123 6.474744 41 H 5.596469 5.740628 3.423493 5.335345 6.995431 42 H 4.941297 2.862469 3.749838 6.234142 5.516856 43 H 4.949646 5.348148 7.151091 5.826765 3.494800 44 H 6.458197 4.454804 4.800437 7.240780 7.035364 45 H 6.334811 6.870506 8.579543 6.860190 4.840750 46 H 4.564573 5.169095 6.155711 4.606713 3.715727 47 H 8.289899 8.739054 10.402956 8.606346 6.867285 48 H 7.048077 7.497391 8.533730 6.958142 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395254 4.195122 6.845481 4.125601 4.815638 22 C 6.639812 7.243178 1.368150 7.994424 8.515097 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899683 7.743323 1.475005 9.248443 9.114734 25 C 4.528077 4.168428 7.366842 5.127899 4.802067 26 C 9.115721 9.104488 2.508685 10.478138 10.471451 27 C 8.083067 7.509219 2.482378 9.381934 8.883220 28 C 10.309382 10.096723 3.779163 11.663764 11.475752 29 C 9.405336 8.679553 3.761818 10.686173 10.041437 30 C 10.439407 9.907365 4.267071 11.758587 11.281673 31 C 11.792803 11.132538 5.705489 13.096801 12.495903 32 H 2.764082 3.831339 4.316127 3.979550 4.794496 33 H 4.122070 4.472017 3.633006 5.449173 5.724042 34 H 2.942729 4.213628 4.649266 4.232334 5.214207 35 H 4.573037 3.784625 4.058823 5.593232 4.949805 36 H 3.411234 2.946143 5.332218 4.186744 3.798867 37 H 4.591616 4.581284 4.295044 5.548306 5.534791 38 H 3.968103 2.869801 4.905271 5.021225 4.183404 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325585 4.698779 7.067331 3.990303 5.210481 43 H 7.553869 8.277744 2.212281 8.899491 9.537675 44 H 5.402887 4.689229 8.110827 5.874919 5.206812 45 H 9.241450 9.497656 2.735816 10.606292 10.838651 46 H 7.310376 6.540963 2.668080 8.565013 7.904670 47 H 11.247526 11.131488 4.656820 12.610489 12.508959 48 H 9.743466 8.762289 4.632232 10.969220 10.090121 21 22 23 24 25 21 C 0.000000 22 C 6.816186 0.000000 23 C 4.762090 8.816989 0.000000 24 C 7.901847 2.538137 9.764023 0.000000 25 C 2.088854 7.688343 5.225830 8.135772 0.000000 26 C 8.987712 3.027554 11.067964 1.400711 9.302651 27 C 8.057160 3.765472 9.706726 1.400391 7.941234 28 C 10.057459 4.409039 12.169336 2.421373 10.168855 29 C 9.232928 4.947552 10.940969 2.420739 8.935910 30 C 10.168121 5.206438 12.112116 2.792237 10.002113 31 C 11.427086 6.620808 13.389050 4.230672 11.116483 32 H 4.774397 4.233342 4.826707 5.696608 5.926570 33 H 3.249129 3.803900 6.104296 4.655687 3.886930 34 H 2.645453 4.416712 5.193214 5.935343 4.133627 35 H 6.318059 4.859669 5.718607 4.846716 6.505307 36 H 5.991685 5.799782 4.319032 6.367233 6.458164 37 H 6.878979 4.684600 5.937451 5.333848 7.534815 38 H 3.772104 5.614034 5.071903 5.602332 3.255198 39 H 4.692569 7.214055 3.374032 7.352009 4.258925 40 H 4.573307 8.508905 2.162246 9.975550 5.821606 41 H 5.656061 9.385070 2.140268 9.782904 5.322689 42 H 1.081180 6.835829 4.883523 8.238891 3.149780 43 H 7.533708 1.079755 9.785988 2.942345 8.472291 44 H 3.132769 8.540842 5.760227 8.750972 1.080327 45 H 9.139756 2.733145 11.313749 2.160953 9.677148 46 H 7.408198 4.024962 8.793169 2.145000 7.176402 47 H 10.934982 5.075460 13.165326 3.406411 11.108208 48 H 9.558058 5.889537 11.092583 3.405886 9.034224 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808068 6.145223 8.076326 7.524023 8.389056 33 H 5.762506 4.920369 6.855413 6.162364 7.026956 34 H 6.969763 6.394976 8.198104 7.714294 8.525836 35 H 6.166406 4.641424 7.104254 5.823595 6.957321 36 H 7.644606 6.332867 8.698382 7.566195 8.664115 37 H 6.465071 5.533164 7.557109 6.773221 7.691365 38 H 6.942777 5.234855 7.799474 6.320786 7.528878 39 H 8.742888 6.938952 9.627177 8.017307 9.304920 40 H 11.146994 10.216015 12.381081 11.547082 12.564304 41 H 11.163828 9.421950 12.094904 10.501544 11.793962 42 H 9.255010 8.556902 10.405218 9.788063 10.647087 43 H 2.921804 4.302906 4.252736 5.302076 5.281042 44 H 9.924011 8.412245 10.688807 9.296966 10.401674 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798178 0.000000 33 H 8.350930 3.339253 0.000000 34 H 9.903361 2.571711 1.783319 0.000000 35 H 8.205788 3.061775 4.243982 4.689974 0.000000 36 H 9.947373 2.508141 4.738792 4.530843 1.778305 37 H 9.003890 2.491090 4.902687 4.834320 1.775048 38 H 8.707025 4.038077 2.552163 3.501180 3.437444 39 H 10.461386 4.281573 4.512043 4.671558 3.441021 40 H 13.929009 4.518517 6.127574 4.698457 6.482428 41 H 12.944385 5.766876 6.579903 6.222658 5.499215 42 H 11.953228 4.682250 3.641801 2.538199 6.704500 43 H 6.623923 5.170864 4.620519 5.178673 5.922192 44 H 11.427107 6.866352 4.775775 5.185239 7.120086 45 H 4.588473 6.831222 5.977775 6.980249 6.623132 46 H 4.604583 5.578333 4.409303 5.890534 3.798634 47 H 2.671783 8.954794 7.755366 9.041965 8.119754 48 H 2.672732 8.058513 6.643840 8.252326 6.052218 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793308 0.000000 39 H 3.060521 4.610973 2.410151 0.000000 40 H 5.014055 6.223892 5.995103 4.955109 0.000000 41 H 4.447173 6.218917 4.745809 2.505543 4.295545 42 H 6.216384 6.996426 4.582051 5.353130 4.200724 43 H 6.845473 5.663099 6.591561 8.268998 9.347217 44 H 7.142479 8.295389 3.773773 4.623080 6.596873 45 H 7.947838 6.665256 7.468907 9.248055 11.187231 46 H 5.510971 4.939051 4.308224 5.914398 9.450777 47 H 9.680872 8.464086 8.836032 10.687835 13.290762 48 H 7.818646 7.195904 6.408916 7.994749 11.886835 41 42 43 44 45 41 H 0.000000 42 H 6.136514 0.000000 43 H 10.426699 7.484625 0.000000 44 H 5.529350 4.165667 9.327979 0.000000 45 H 11.602001 9.284636 2.275512 10.377816 0.000000 46 H 8.398298 7.975370 4.768183 7.616581 4.293026 47 H 13.148804 11.236037 4.712171 11.638246 2.464152 48 H 10.446137 10.204509 6.321596 9.279976 4.957907 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619753 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234946202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3388 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3383 455. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 1 cycles NFock= 1 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 0.000000147 -0.000002893 -0.000001656 2 9 0.000000053 -0.000002386 -0.000000904 3 9 0.000000151 0.000001152 -0.000001077 4 8 0.000000050 0.000001365 0.000000511 5 7 -0.000000117 -0.000001220 0.000002578 6 7 0.000000211 -0.000000361 -0.000001229 7 7 -0.000000128 0.000000419 0.000003073 8 7 -0.000000091 -0.000001415 0.000004183 9 7 -0.000000044 0.000002490 0.000001127 10 6 0.000000034 0.000000028 -0.000000225 11 6 0.000000082 -0.000000443 -0.000001791 12 6 0.000000010 -0.000001424 0.000001082 13 6 0.000000090 0.000000394 -0.000000299 14 6 0.000000184 0.000001021 -0.000002811 15 6 -0.000000008 -0.000001009 -0.000001405 16 6 -0.000000024 -0.000000863 -0.000000777 17 6 -0.000000056 0.000001881 -0.000000261 18 6 0.000000074 -0.000001102 -0.000000824 19 6 0.000000067 -0.000000666 -0.000001050 20 6 0.000000057 0.000002162 -0.000000394 21 6 -0.000000486 -0.000001646 0.000002958 22 6 0.000000006 -0.000002552 -0.000001285 23 6 -0.000000002 0.000000914 -0.000000881 24 6 0.000000043 -0.000000299 -0.000000483 25 6 -0.000000480 0.000000127 0.000004497 26 6 -0.000000030 -0.000000965 -0.000000587 27 6 -0.000000008 0.000001180 -0.000000004 28 6 -0.000000025 -0.000000309 -0.000000038 29 6 -0.000000106 0.000001908 0.000000307 30 6 -0.000000078 0.000001181 0.000000371 31 6 0.000000179 0.000002177 0.000000680 32 1 0.000000102 -0.000001368 -0.000002182 33 1 -0.000000051 -0.000001310 0.000001455 34 1 -0.000000073 -0.000002500 0.000000607 35 1 0.000000153 0.000001957 -0.000002311 36 1 0.000000188 0.000001439 -0.000002994 37 1 0.000000271 0.000000648 -0.000003940 38 1 -0.000000144 0.000001519 0.000001576 39 1 0.000000017 0.000002815 0.000000119 40 1 0.000000076 -0.000001593 -0.000001358 41 1 0.000000045 0.000003326 -0.000000289 42 1 -0.000000123 -0.000003055 0.000002408 43 1 0.000000016 -0.000003566 -0.000001247 44 1 -0.000000296 0.000000944 0.000005242 45 1 0.000000041 -0.000002195 -0.000001051 46 1 -0.000000004 0.000001812 0.000000049 47 1 0.000000031 -0.000000879 -0.000000266 48 1 -0.000000004 0.000003162 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005242 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000887 RMS 0.000000169 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 83 Trust test= 0.00D+00 RLast= 7.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00047 0.00341 0.00454 0.00582 0.00666 Eigenvalues --- 0.00882 0.01132 0.01377 0.01453 0.01554 Eigenvalues --- 0.01763 0.01898 0.02002 0.02094 0.02124 Eigenvalues --- 0.02149 0.02157 0.02183 0.02188 0.02202 Eigenvalues --- 0.02204 0.02214 0.02222 0.02240 0.02260 Eigenvalues --- 0.02273 0.02281 0.02315 0.02459 0.02496 Eigenvalues --- 0.02664 0.02815 0.03038 0.03692 0.04118 Eigenvalues --- 0.04863 0.05075 0.05417 0.05574 0.05633 Eigenvalues --- 0.05748 0.05840 0.06153 0.06717 0.07389 Eigenvalues --- 0.08047 0.08453 0.08506 0.09223 0.12564 Eigenvalues --- 0.14518 0.14652 0.15588 0.15932 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16035 0.16080 0.16118 0.16281 0.17201 Eigenvalues --- 0.17672 0.19247 0.21618 0.21979 0.22257 Eigenvalues --- 0.22504 0.22778 0.23517 0.24033 0.24148 Eigenvalues --- 0.24454 0.24776 0.24877 0.25018 0.25182 Eigenvalues --- 0.25326 0.25848 0.26233 0.27486 0.27720 Eigenvalues --- 0.28301 0.28588 0.29625 0.30947 0.31543 Eigenvalues --- 0.32718 0.33489 0.33981 0.34187 0.34522 Eigenvalues --- 0.34558 0.34573 0.34638 0.34894 0.35229 Eigenvalues --- 0.35379 0.35476 0.35510 0.35546 0.35621 Eigenvalues --- 0.35636 0.35730 0.35922 0.36129 0.36266 Eigenvalues --- 0.37315 0.39779 0.40743 0.42158 0.42537 Eigenvalues --- 0.43137 0.43456 0.44611 0.45941 0.46522 Eigenvalues --- 0.46789 0.46947 0.47491 0.47619 0.47740 Eigenvalues --- 0.48172 0.48947 0.49818 0.50359 0.52325 Eigenvalues --- 0.52922 0.53751 0.54576 0.56688 0.60873 Eigenvalues --- 0.63721 0.65788 1.29403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.33947434D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.68680591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00001 -0.00001 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 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2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 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D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00803 D85 0.00597 0.00000 0.00000 -0.00000 -0.00000 0.00596 D86 -3.12539 -0.00000 0.00000 -0.00002 -0.00002 -3.12540 D87 3.13823 0.00000 0.00000 0.00001 0.00001 3.13824 D88 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.95275 -0.00000 0.00000 -0.00014 -0.00014 -2.95289 D90 0.18918 -0.00000 0.00000 -0.00014 -0.00014 0.18903 D91 0.19851 -0.00000 0.00000 -0.00015 -0.00015 0.19836 D92 -2.94275 -0.00000 0.00000 -0.00016 -0.00016 -2.94290 D93 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 -0.00001 -0.00001 -3.13247 D102 0.02355 -0.00000 0.00000 -0.00002 -0.00002 0.02353 D103 0.00880 -0.00000 0.00000 -0.00001 -0.00001 0.00879 D104 -3.11837 -0.00000 0.00000 -0.00002 -0.00002 -3.11839 D105 3.13404 0.00000 0.00000 0.00001 0.00001 3.13405 D106 -0.00530 0.00000 0.00000 0.00001 0.00001 -0.00529 D107 -0.00723 0.00000 0.00000 0.00001 0.00001 -0.00722 D108 3.13662 -0.00000 0.00000 0.00001 0.00001 3.13663 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00001 0.00001 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13315 0.00000 0.00000 0.00001 0.00001 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.064100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745262 -1.570397 2.611259 2 9 0 -3.549727 -0.898623 1.750518 3 9 0 -6.946890 -0.979016 -1.466014 4 8 0 -0.786286 0.289466 -1.237581 5 7 0 -2.181868 2.002428 0.774014 6 7 0 1.563618 -1.046286 0.241190 7 7 0 -1.975561 2.737079 -0.338067 8 7 0 -3.800778 3.472933 0.762389 9 7 0 8.679438 0.813978 -1.719935 10 6 0 -1.504196 -0.187925 -0.127183 11 6 0 -0.870564 -1.549406 0.280155 12 6 0 -1.370782 0.828623 1.032138 13 6 0 -2.977452 -0.400216 -0.488843 14 6 0 -0.778648 -2.495195 -0.919881 15 6 0 0.492553 -1.364318 0.895621 16 6 0 -3.933670 -0.750494 0.461874 17 6 0 -3.426315 -0.253467 -1.801884 18 6 0 2.660452 -0.940704 1.072218 19 6 0 -5.271354 -0.950453 0.169977 20 6 0 -4.760434 -0.446039 -2.148529 21 6 0 -3.280095 2.444266 1.407428 22 6 0 2.404004 -1.186093 2.393526 23 6 0 -5.659041 -0.791059 -1.151985 24 6 0 3.964009 -0.574777 0.487003 25 6 0 -2.969806 3.607839 -0.299361 26 6 0 5.149475 -0.668209 1.227230 27 6 0 4.019595 -0.123453 -0.837501 28 6 0 6.364277 -0.309955 0.664871 29 6 0 5.230582 0.235745 -1.410055 30 6 0 6.406768 0.144793 -0.658312 31 6 0 7.665757 0.515558 -1.247019 32 1 0 -1.528076 -1.981988 1.042069 33 1 0 -0.323286 1.131703 1.105250 34 1 0 -1.695440 0.405598 1.982857 35 1 0 -0.109851 -2.072065 -1.669939 36 1 0 -1.764809 -2.646815 -1.364746 37 1 0 -0.385515 -3.463428 -0.602737 38 1 0 -1.011303 1.229664 -1.350479 39 1 0 -2.700310 0.009861 -2.562137 40 1 0 -5.980342 -1.217482 0.943304 41 1 0 -5.107063 -0.333093 -3.168499 42 1 0 -3.647025 1.993297 2.318986 43 1 0 3.081750 -1.154367 3.233481 44 1 0 -3.091907 4.364684 -1.060533 45 1 0 5.129105 -1.036054 2.247542 46 1 0 3.099788 -0.057642 -1.406858 47 1 0 7.281025 -0.385206 1.238746 48 1 0 5.272534 0.587527 -2.434789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.726001 4.679024 0.000000 4 O 4.540738 4.239917 6.293987 0.000000 5 N 4.970778 3.352715 6.050800 2.988043 0.000000 6 N 2.561568 5.333496 8.680313 3.081078 4.858726 7 N 5.886914 4.478674 6.308387 2.866062 1.348703 8 N 7.037043 4.488867 5.889283 4.818870 2.187096 9 N 9.348564 12.826906 15.730907 9.492508 11.207148 10 C 3.803992 2.866191 5.660496 1.405802 2.463543 11 C 2.836438 3.124645 6.347929 2.385807 3.818238 12 C 3.567431 2.871802 6.371915 2.404984 1.449933 13 C 4.983830 2.364455 4.128718 2.416087 2.828509 14 C 3.955566 4.166408 6.375287 2.802736 5.006688 15 C 1.746352 4.157854 7.814800 2.986801 4.301429 16 C 5.213876 1.352760 3.584476 3.725009 3.277930 17 C 6.213871 3.612619 3.610219 2.753719 3.643208 18 C 2.536359 6.247254 9.937058 4.327643 5.674418 19 C 6.522565 2.337690 2.341945 4.861528 4.316167 20 C 7.364268 4.107701 2.351698 4.143024 4.602744 21 C 5.811215 3.371249 5.781083 4.225910 1.342586 22 C 1.716544 5.995249 10.118210 5.053728 5.815472 23 C 7.468900 3.589610 1.338842 4.991854 4.858372 24 C 3.982971 7.626112 11.091682 5.127027 6.670545 25 C 7.006252 4.984627 6.182032 4.081619 2.085743 26 C 4.703889 8.717972 12.396460 6.498129 7.815772 27 C 4.970800 8.036999 11.017750 4.840150 6.750888 28 C 6.078691 9.990628 13.497241 7.423556 8.854130 29 C 6.288976 9.400524 12.238040 6.019579 7.926900 30 C 6.759040 10.296746 13.425182 7.217791 8.903203 31 C 8.193337 11.694965 14.690513 8.455071 10.162237 32 H 2.792818 2.400553 6.054749 3.302508 4.046588 33 H 3.272797 3.866331 7.412063 2.532309 2.078991 34 H 3.202573 2.278893 6.433475 3.348323 2.061014 35 H 4.394490 4.990916 6.926865 2.494259 5.183402 36 H 4.823666 3.993367 5.444793 3.097649 5.134559 37 H 3.897691 4.704070 7.068890 3.827252 5.915904 38 H 5.159577 4.537553 6.334257 0.973320 2.545753 39 H 6.413518 4.488413 4.495866 2.344380 3.920334 40 H 6.938326 2.580922 2.606894 5.831413 4.982458 41 H 8.317827 5.190554 2.588559 4.773379 5.436437 42 H 5.663702 2.948868 5.835236 4.871965 2.129251 43 H 2.453450 6.800079 11.076535 6.085783 6.612110 44 H 7.964365 5.984480 6.601548 4.685578 3.126338 45 H 4.431241 8.694139 12.634216 6.992491 8.053197 46 H 4.896682 7.408935 10.089012 3.905215 6.074206 47 H 6.782674 10.854985 14.494892 8.465747 9.770522 48 H 7.114453 9.877132 12.357464 6.183158 8.238111 6 7 8 9 10 6 N 0.000000 7 N 5.212982 0.000000 8 N 7.033614 2.254751 0.000000 9 N 7.611930 10.914984 12.999529 0.000000 10 C 3.206862 2.970237 4.412200 10.356016 0.000000 11 C 2.485938 4.469583 5.834603 10.039346 1.555971 12 C 3.570937 2.425989 3.601391 10.420223 1.547642 13 C 4.644531 3.296838 4.152677 11.784436 1.531780 14 C 2.988918 5.398871 6.897960 10.052169 2.545247 15 C 1.294838 4.943180 6.469114 8.866295 2.533187 16 C 5.509662 4.078880 4.236190 12.895672 2.562385 17 C 5.449967 3.631916 4.538918 12.153000 2.550188 18 C 1.380145 6.083388 7.830944 6.863179 4.398810 19 C 6.836015 4.971746 4.698925 14.188361 3.855027 20 C 6.787097 4.600601 4.975211 13.505609 3.841295 21 C 6.083224 2.198704 1.321114 12.468707 3.526653 22 C 2.314811 6.483323 7.928837 7.765431 4.756506 23 C 7.360223 5.165099 5.029871 14.439207 4.321658 24 C 2.458581 6.850374 8.760805 5.388366 5.516171 25 C 6.519586 1.322212 1.355001 12.063523 4.072528 26 C 3.738126 8.050607 9.872799 4.831491 6.807087 27 C 2.836726 6.661379 8.755105 4.834419 5.569647 28 C 4.875245 8.935502 10.846571 3.508631 7.909179 29 C 4.220999 7.702878 9.836888 3.510696 6.868951 30 C 5.067926 8.779860 10.830000 2.596128 7.935751 31 C 6.472265 9.935611 12.011045 1.157694 9.264823 32 H 3.327990 4.937065 5.916043 10.937981 2.141584 33 H 3.008429 2.718531 4.206169 9.440957 2.157512 34 H 3.970244 3.301660 3.915422 11.023409 2.200253 35 H 2.739550 5.327535 7.091274 9.251126 2.806114 36 H 4.027301 5.484962 6.791258 11.008431 2.765072 37 H 3.217749 6.406605 7.851159 10.085520 3.493783 38 H 3.787292 2.055985 4.156638 9.706686 1.936222 39 H 5.211062 3.592975 4.925076 11.439168 2.720075 40 H 7.578497 5.772239 5.175251 15.037581 4.716123 41 H 7.525464 5.219541 5.625309 13.909771 4.717132 42 H 6.380212 3.225978 2.153127 13.024798 3.915762 43 H 3.357114 7.312708 8.653750 7.729478 5.767059 44 H 7.255825 2.101733 2.149596 12.312875 4.911030 45 H 4.091241 8.449745 10.113330 5.636343 7.096430 46 H 2.460345 5.891684 8.049124 5.655991 4.780294 47 H 5.841308 9.895422 11.743870 3.485311 8.892962 48 H 4.856569 7.845489 10.043530 3.488451 7.200725 11 12 13 14 15 11 C 0.000000 12 C 2.543761 0.000000 13 C 2.520114 2.530774 0.000000 14 C 1.530703 3.899842 3.067486 0.000000 15 C 1.507032 2.880911 3.858390 2.488149 0.000000 16 C 3.170789 3.063854 1.393166 3.861009 4.489584 17 C 3.542063 3.664398 1.395381 3.579583 4.885494 18 C 3.669599 4.402610 5.874947 4.267588 2.215947 19 C 4.442729 4.372973 2.449243 4.874261 5.824128 20 C 4.716674 4.819869 2.436325 4.643623 6.140355 21 C 4.798542 2.529154 3.431984 6.005987 5.385177 22 C 3.914222 4.490153 6.155138 4.777205 2.434980 23 C 5.055258 5.077689 2.789881 5.174571 6.508719 24 C 4.936171 5.543168 7.011892 5.306611 3.583483 25 C 5.598199 3.471859 4.012538 6.514081 6.175618 26 C 6.157460 6.692706 8.310455 6.564343 4.720323 27 C 5.214992 5.784303 7.011192 5.353044 4.121102 28 C 7.350318 7.827030 9.413135 7.635974 5.970098 29 C 6.577808 7.063556 8.284015 6.618848 5.506838 30 C 7.530643 7.988462 9.401560 7.659514 6.298417 31 C 8.914320 9.324785 10.709405 8.971043 7.718788 32 H 1.095428 2.815027 2.635600 2.162006 2.117995 33 H 2.858084 1.092910 3.454346 4.178864 2.634323 34 H 2.720599 1.090055 2.898654 4.204878 3.016952 35 H 2.157480 4.159947 3.523238 1.090374 2.728717 36 H 2.170180 4.240163 2.699059 1.092432 3.442346 37 H 2.162927 4.697369 4.014272 1.092066 2.724398 38 H 3.225214 2.442729 2.695305 3.756877 3.746371 39 H 3.722621 3.918779 2.131553 3.558805 4.902941 40 H 5.163311 5.044054 3.425831 5.671123 6.474736 41 H 5.596478 5.740621 3.423493 5.335368 6.995442 42 H 4.941287 2.862468 3.749818 6.234133 5.516852 43 H 4.949644 5.348196 7.151109 5.826741 3.494797 44 H 6.458194 4.454803 4.800437 7.240780 7.035365 45 H 6.334837 6.870427 8.579531 6.860263 4.840770 46 H 4.564544 5.169155 6.155725 4.606634 3.715708 47 H 8.289912 8.738983 10.402938 8.606395 6.867295 48 H 7.048053 7.497424 8.533733 6.958083 6.144066 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625039 6.766202 0.000000 19 C 1.383685 2.788941 7.982962 0.000000 20 C 2.755074 1.391804 8.104779 2.427126 0.000000 21 C 3.395250 4.195095 6.845472 4.125593 4.815610 22 C 6.639815 7.243196 1.368151 7.994424 8.515111 23 C 2.362856 2.386721 8.612981 1.386827 1.385509 24 C 7.899674 7.743328 1.475005 9.248436 9.114741 25 C 4.528087 4.168412 7.366837 5.127907 4.802052 26 C 9.115704 9.104488 2.508688 10.478125 10.471456 27 C 8.083067 7.509228 2.482377 9.381933 8.883228 28 C 10.309365 10.096721 3.779166 11.663750 11.475754 29 C 9.405334 8.679558 3.761819 10.686170 10.041443 30 C 10.439397 9.907365 4.267074 11.758578 11.281676 31 C 11.792790 11.132535 5.705492 13.096789 12.495903 32 H 2.764071 3.831340 4.316126 3.979540 4.794496 33 H 4.122071 4.472015 3.632996 5.449173 5.724040 34 H 2.942722 4.213615 4.649257 4.232324 5.214194 35 H 4.573048 3.784659 4.058815 5.593247 4.949841 36 H 3.411236 2.946151 5.332218 4.186750 3.798881 37 H 4.591603 4.581296 4.295058 5.548293 5.534801 38 H 3.968108 2.869796 4.905278 5.021228 4.183401 39 H 3.353201 1.083702 6.545982 3.872585 2.150122 40 H 2.153769 3.871490 8.646187 1.082591 3.412145 41 H 3.838057 2.167693 8.870579 3.399051 1.083166 42 H 3.325571 4.698747 7.067324 3.990282 5.210444 43 H 7.553875 8.277767 2.212284 8.899493 9.537694 44 H 5.402900 4.689216 8.110820 5.874932 5.206801 45 H 9.241431 9.497658 2.735822 10.606279 10.838659 46 H 7.310385 6.540979 2.668077 8.565018 7.904683 47 H 11.247504 11.131483 4.656823 12.610471 12.508959 48 H 9.743467 8.762295 4.632231 10.969219 10.090126 21 22 23 24 25 21 C 0.000000 22 C 6.816222 0.000000 23 C 4.762070 8.816995 0.000000 24 C 7.901826 2.538140 9.764023 0.000000 25 C 2.088853 7.688385 5.225826 8.135751 0.000000 26 C 8.987637 3.027550 11.067961 1.400712 9.302569 27 C 8.057193 3.765485 9.706729 1.400391 7.941276 28 C 10.057387 4.409040 12.169331 2.421375 10.168774 29 C 9.232951 4.947565 10.940970 2.420740 8.935940 30 C 10.168095 5.206447 12.112113 2.792239 10.002083 31 C 11.427059 6.620818 13.389045 4.230673 11.116450 32 H 4.774388 4.233337 4.826702 5.696608 5.926566 33 H 3.249131 3.803938 6.104294 4.655664 3.886933 34 H 2.645451 4.416738 5.193203 5.935325 4.133627 35 H 6.318060 4.859646 5.718633 4.846710 6.505316 36 H 5.991673 5.799770 4.319044 6.367235 6.458155 37 H 6.878969 4.684577 5.937450 5.333872 7.534814 38 H 3.772098 5.614071 5.071902 5.602328 3.255196 39 H 4.692540 7.214079 3.374032 7.352020 4.258901 40 H 4.573308 8.508901 2.162246 9.975540 5.821621 41 H 5.656027 9.385088 2.140267 9.782917 5.322666 42 H 1.081180 6.835864 4.883491 8.238872 3.149780 43 H 7.533770 1.079754 9.785996 2.942355 8.472361 44 H 3.132770 8.540884 5.760228 8.750949 1.080327 45 H 9.139642 2.733130 11.313748 2.160954 9.677025 46 H 7.408283 4.024977 8.793176 2.144998 7.176508 47 H 10.934880 5.075457 13.165318 3.406413 11.108092 48 H 9.558115 5.889552 11.092584 3.405886 9.034296 26 27 28 29 30 26 C 0.000000 27 C 2.415885 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789083 1.386843 2.426596 0.000000 30 C 2.407702 2.408871 1.399791 1.398857 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808082 6.145208 8.076337 7.524009 8.389055 33 H 5.762436 4.920397 6.855349 6.162382 7.026931 34 H 6.969713 6.394993 8.198058 7.714304 8.525818 35 H 6.166433 4.641375 7.104273 5.823551 6.957310 36 H 7.644641 6.332825 8.698409 7.566156 8.664110 37 H 6.465148 5.533131 7.557177 6.773197 7.691388 38 H 6.942744 5.234883 7.799439 6.320803 7.528865 39 H 8.742894 6.938966 9.627180 8.017317 9.304924 40 H 11.146979 10.216012 12.381065 11.547077 12.564293 41 H 11.163839 9.421963 12.094913 10.501553 11.793969 42 H 9.254942 8.556933 10.405155 9.788087 10.647066 43 H 2.921794 4.302933 4.252738 5.302105 5.281062 44 H 9.923923 8.412287 10.688718 9.296996 10.401639 45 H 1.084787 3.403137 2.134882 3.873730 3.386859 46 H 3.392997 1.083763 3.874612 2.150900 3.396677 47 H 2.150286 3.875080 1.084168 3.406764 2.155007 48 H 3.873293 2.150972 3.406651 1.084247 2.153687 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350905 3.339249 0.000000 34 H 9.903343 2.571704 1.783320 0.000000 35 H 8.205774 3.061774 4.243979 4.689971 0.000000 36 H 9.947364 2.508146 4.738784 4.530837 1.778305 37 H 9.003910 2.491084 4.902686 4.834312 1.775050 38 H 8.707010 4.038075 2.552170 3.501180 3.437454 39 H 10.461386 4.281576 4.512040 4.671546 3.441063 40 H 13.928997 4.518507 6.127576 4.698451 6.482440 41 H 12.944390 5.766879 6.579900 6.222645 5.499258 42 H 11.953206 4.682238 3.641805 2.538199 6.704498 43 H 6.623945 5.170854 4.620579 5.178716 5.922163 44 H 11.427068 6.866349 4.775777 5.185238 7.120097 45 H 4.588470 6.831253 5.977672 6.980175 6.623189 46 H 4.604583 5.578304 4.409384 5.890583 3.798538 47 H 2.671782 8.954811 7.755280 9.041902 8.119789 48 H 2.672732 8.058489 6.643885 8.252355 6.052148 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949059 4.793313 0.000000 39 H 3.060528 4.610993 2.410141 0.000000 40 H 5.014061 6.223874 5.995108 4.955109 0.000000 41 H 4.447190 6.218935 4.745804 2.505545 4.295543 42 H 6.216370 6.996411 4.582046 5.353098 4.200711 43 H 6.845453 5.663061 6.591614 8.269028 9.347214 44 H 7.142469 8.295389 3.773769 4.623057 6.596893 45 H 7.947907 6.665378 7.468859 9.248064 11.187215 46 H 5.510889 4.938960 4.308295 5.914419 9.450781 47 H 9.680917 8.464180 8.835983 10.687835 13.290742 48 H 7.818578 7.195844 6.408953 7.994758 11.886833 41 42 43 44 45 41 H 0.000000 42 H 6.136473 0.000000 43 H 10.426720 7.484684 0.000000 44 H 5.529330 4.165667 9.328050 0.000000 45 H 11.602017 9.284532 2.275464 10.377686 0.000000 46 H 8.398313 7.975447 4.768216 7.616692 4.293025 47 H 13.148811 11.235945 4.712164 11.638120 2.464149 48 H 10.446143 10.204563 6.321631 9.280052 4.957904 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891712 0.0619754 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232684199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000001 -0.000006 0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000003043 -0.000000905 2 9 0.000000252 -0.000002296 -0.000000276 3 9 0.000000220 0.000001164 -0.000001108 4 8 -0.000000318 0.000001249 0.000000835 5 7 0.000000465 -0.000001255 0.000003028 6 7 -0.000001132 -0.000001158 -0.000000626 7 7 -0.000000688 0.000000249 0.000003168 8 7 -0.000000038 -0.000002101 0.000004708 9 7 -0.000000624 0.000002583 0.000001484 10 6 0.000000176 0.000000191 -0.000000640 11 6 0.000000298 -0.000000503 -0.000001861 12 6 -0.000000323 -0.000001671 0.000000794 13 6 -0.000000162 -0.000000056 0.000000680 14 6 -0.000000084 0.000001231 -0.000002712 15 6 0.000000754 -0.000000405 -0.000002923 16 6 0.000000651 -0.000000720 -0.000001744 17 6 -0.000000391 0.000001797 -0.000000805 18 6 0.000000707 -0.000001088 -0.000000247 19 6 -0.000000559 -0.000000600 -0.000001587 20 6 0.000000607 0.000002287 -0.000000808 21 6 -0.000001282 -0.000000671 0.000002584 22 6 -0.000000401 -0.000002542 -0.000001615 23 6 -0.000000280 0.000000896 -0.000000127 24 6 0.000000291 -0.000000450 -0.000000083 25 6 0.000000559 0.000000225 0.000003908 26 6 -0.000000009 -0.000001135 -0.000000731 27 6 0.000000348 0.000001789 -0.000000597 28 6 -0.000000220 -0.000000342 -0.000000325 29 6 -0.000000563 0.000001919 0.000000179 30 6 -0.000000348 0.000001149 0.000000832 31 6 0.000000952 0.000002149 0.000000135 32 1 0.000000003 -0.000001545 -0.000002116 33 1 -0.000000038 -0.000001144 0.000001384 34 1 -0.000000042 -0.000002365 0.000000915 35 1 0.000000230 0.000001856 -0.000002402 36 1 0.000000195 0.000001337 -0.000003038 37 1 0.000000327 0.000000711 -0.000004089 38 1 0.000000030 0.000001486 0.000001600 39 1 -0.000000109 0.000002806 0.000000058 40 1 0.000000160 -0.000001580 -0.000001179 41 1 0.000000136 0.000003306 -0.000000323 42 1 0.000000085 -0.000003103 0.000002507 43 1 0.000000259 -0.000003390 -0.000001156 44 1 -0.000000548 0.000001013 0.000005389 45 1 0.000000042 -0.000002420 -0.000000784 46 1 0.000000043 0.000001838 -0.000000061 47 1 0.000000066 -0.000000934 -0.000000033 48 1 -0.000000036 0.000003290 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005389 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001045 RMS 0.000000225 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= 1.73D-11 DEPred=-7.06D-11 R=-2.45D-01 Trust test=-2.45D-01 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00126 0.00263 0.00380 0.00443 0.00628 Eigenvalues --- 0.00871 0.01086 0.01192 0.01458 0.01516 Eigenvalues --- 0.01772 0.01897 0.01967 0.02094 0.02117 Eigenvalues --- 0.02148 0.02158 0.02179 0.02189 0.02199 Eigenvalues --- 0.02206 0.02213 0.02222 0.02238 0.02261 Eigenvalues --- 0.02273 0.02281 0.02314 0.02441 0.02502 Eigenvalues --- 0.02618 0.02732 0.02996 0.03531 0.03998 Eigenvalues --- 0.04880 0.05088 0.05267 0.05532 0.05604 Eigenvalues --- 0.05730 0.05763 0.05996 0.06636 0.06777 Eigenvalues --- 0.07659 0.08339 0.08471 0.09222 0.12591 Eigenvalues --- 0.14416 0.14735 0.15607 0.15956 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16040 0.16088 0.16100 0.16271 0.17235 Eigenvalues --- 0.17780 0.19131 0.21148 0.21886 0.22258 Eigenvalues --- 0.22560 0.22781 0.23436 0.24070 0.24131 Eigenvalues --- 0.24383 0.24693 0.24888 0.24951 0.25035 Eigenvalues --- 0.25286 0.25826 0.26348 0.27436 0.27690 Eigenvalues --- 0.28376 0.28747 0.29530 0.30556 0.31509 Eigenvalues --- 0.32583 0.32962 0.33971 0.34177 0.34407 Eigenvalues --- 0.34531 0.34568 0.34583 0.34903 0.35248 Eigenvalues --- 0.35388 0.35476 0.35511 0.35538 0.35622 Eigenvalues --- 0.35644 0.35735 0.35926 0.36145 0.36260 Eigenvalues --- 0.37243 0.39616 0.40460 0.42146 0.42544 Eigenvalues --- 0.43124 0.43613 0.44602 0.45816 0.46419 Eigenvalues --- 0.46649 0.46808 0.47494 0.47608 0.47770 Eigenvalues --- 0.48039 0.48917 0.49911 0.50353 0.52266 Eigenvalues --- 0.52890 0.53759 0.54575 0.56642 0.60855 Eigenvalues --- 0.63664 0.65630 1.29423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.71497702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57731 0.42269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00001 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64635 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 -0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 -0.00000 0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 -0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 -0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 -0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 -0.00000 -0.00000 -0.00000 2.25023 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 -0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 -0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 -0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A71 2.07809 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 -0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 -0.00000 0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A79 2.10366 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 0.00000 0.00000 -0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13370 0.00000 0.00001 0.00001 0.00001 -3.13369 D3 -0.00668 -0.00000 -0.00000 -0.00000 -0.00000 -0.00669 D4 3.12564 -0.00000 -0.00001 -0.00000 -0.00001 3.12563 D5 -2.88316 0.00000 -0.00000 -0.00003 -0.00003 -2.88319 D6 -0.80421 -0.00000 -0.00000 -0.00003 -0.00003 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0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00803 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00596 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00001 0.00000 0.00001 -3.12540 D87 3.13824 -0.00000 -0.00001 0.00000 -0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00000 0.00000 0.00688 D89 -2.95289 -0.00000 0.00006 0.00001 0.00006 -2.95282 D90 0.18903 0.00000 0.00006 0.00001 0.00007 0.18910 D91 0.19836 0.00000 0.00006 0.00001 0.00007 0.19843 D92 -2.94290 0.00000 0.00007 0.00001 0.00008 -2.94283 D93 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 -0.00000 0.00000 -0.00000 -0.00309 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D101 -3.13247 0.00000 0.00001 0.00000 0.00001 -3.13246 D102 0.02353 0.00000 0.00001 0.00000 0.00001 0.02354 D103 0.00879 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 -0.00000 0.00001 0.00000 0.00001 -3.11838 D105 3.13405 -0.00000 -0.00000 -0.00000 -0.00001 3.13405 D106 -0.00529 -0.00000 -0.00000 -0.00000 -0.00001 -0.00529 D107 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D108 3.13663 -0.00000 -0.00000 0.00000 -0.00000 3.13662 D109 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 0.00000 -0.00000 -0.00000 -0.00001 3.12287 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 -0.00000 0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.386518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745258 -1.570261 2.611283 2 9 0 -3.549752 -0.898619 1.750502 3 9 0 -6.946861 -0.979074 -1.466088 4 8 0 -0.786280 0.289509 -1.237551 5 7 0 -2.181922 2.002429 0.774050 6 7 0 1.563632 -1.046294 0.241186 7 7 0 -1.975643 2.737082 -0.338035 8 7 0 -3.800834 3.472930 0.762466 9 7 0 8.679477 0.813865 -1.719965 10 6 0 -1.504200 -0.187903 -0.127169 11 6 0 -0.870555 -1.549381 0.280163 12 6 0 -1.370814 0.828637 1.032164 13 6 0 -2.977447 -0.400212 -0.488852 14 6 0 -0.778633 -2.495164 -0.919876 15 6 0 0.492561 -1.364278 0.895628 16 6 0 -3.933676 -0.750499 0.461850 17 6 0 -3.426290 -0.253478 -1.801902 18 6 0 2.660462 -0.940671 1.072216 19 6 0 -5.271353 -0.950478 0.169931 20 6 0 -4.760399 -0.446072 -2.148569 21 6 0 -3.280134 2.444265 1.407491 22 6 0 2.404003 -1.185978 2.393537 23 6 0 -5.659020 -0.791097 -1.152037 24 6 0 3.964025 -0.574782 0.486991 25 6 0 -2.969887 3.607840 -0.299304 26 6 0 5.149492 -0.668251 1.227210 27 6 0 4.019614 -0.123452 -0.837512 28 6 0 6.364300 -0.310025 0.664846 29 6 0 5.230607 0.235717 -1.410071 30 6 0 6.406794 0.144730 -0.658335 31 6 0 7.665790 0.515466 -1.247046 32 1 0 -1.528063 -1.981971 1.042077 33 1 0 -0.323324 1.131738 1.105284 34 1 0 -1.695468 0.405599 1.982879 35 1 0 -0.109854 -2.072018 -1.669941 36 1 0 -1.764796 -2.646807 -1.364729 37 1 0 -0.385472 -3.463389 -0.602741 38 1 0 -1.011327 1.229699 -1.350456 39 1 0 -2.700277 0.009856 -2.562145 40 1 0 -5.980350 -1.217512 0.943249 41 1 0 -5.107012 -0.333137 -3.168546 42 1 0 -3.647040 1.993293 2.319058 43 1 0 3.081744 -1.154198 3.233493 44 1 0 -3.092011 4.364685 -1.060472 45 1 0 5.129118 -1.036107 2.247519 46 1 0 3.099805 -0.057614 -1.406864 47 1 0 7.281049 -0.385305 1.238715 48 1 0 5.272563 0.587504 -2.434804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431609 0.000000 3 F 8.726004 4.679025 0.000000 4 O 4.540691 4.239916 6.293988 0.000000 5 N 4.970706 3.352685 6.050803 2.988051 0.000000 6 N 2.561569 5.333530 8.680311 3.081091 4.858789 7 N 5.886848 4.478630 6.308353 2.866064 1.348702 8 N 7.036964 4.488841 5.889336 4.818898 2.187095 9 N 9.348561 12.826955 15.730909 9.492535 11.207264 10 C 3.803958 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347924 2.385807 3.818240 12 C 3.567364 2.871793 6.371921 2.404983 1.449933 13 C 4.983812 2.364454 4.128718 2.416088 2.828509 14 C 3.955600 4.166411 6.375258 2.802745 5.006690 15 C 1.746355 4.157877 7.814799 2.986787 4.301436 16 C 5.213875 1.352761 3.584477 3.725007 3.277914 17 C 6.213850 3.612619 3.610218 2.753722 3.643226 18 C 2.536359 6.247288 9.937058 4.327632 5.674453 19 C 6.522571 2.337691 2.341945 4.861528 4.316156 20 C 7.364255 4.107702 2.351698 4.143025 4.602760 21 C 5.811137 3.371235 5.781141 4.225935 1.342586 22 C 1.716544 5.995271 10.118210 5.053688 5.815443 23 C 7.468899 3.589610 1.338842 4.991855 4.858376 24 C 3.982971 7.626151 11.091681 5.127030 6.670613 25 C 7.006180 4.984588 6.182029 4.081638 2.085743 26 C 4.703887 8.718013 12.396460 6.498133 7.815850 27 C 4.970800 8.037039 11.017747 4.840163 6.750966 28 C 6.078688 9.990672 13.497241 7.423567 8.854224 29 C 6.288975 9.400566 12.238038 6.019600 7.926994 30 C 6.759037 10.296790 13.425182 7.217809 8.903303 31 C 8.193334 11.695013 14.690514 8.455095 10.162348 32 H 2.792830 2.400572 6.054756 3.302509 4.046580 33 H 3.272720 3.866328 7.412066 2.532302 2.078991 34 H 3.202508 2.278893 6.433492 3.348322 2.061012 35 H 4.394526 4.990911 6.926813 2.494258 5.183403 36 H 4.823691 3.993356 5.444759 3.097680 5.134566 37 H 3.897747 4.704090 7.068876 3.827253 5.915906 38 H 5.159529 4.537541 6.334241 0.973320 2.545766 39 H 6.413488 4.488413 4.495865 2.344384 3.920361 40 H 6.938340 2.580921 2.606896 5.831412 4.982440 41 H 8.317810 5.190555 2.588559 4.773380 5.436459 42 H 5.663620 2.948876 5.835333 4.871990 2.129250 43 H 2.453451 6.800098 11.076536 6.085732 6.612060 44 H 7.964296 5.984435 6.601526 4.685597 3.126338 45 H 4.431238 8.694177 12.634215 6.992488 8.053267 46 H 4.896682 7.408972 10.089009 3.905230 6.074274 47 H 6.782671 10.855030 14.494894 8.465758 9.770619 48 H 7.114452 9.877175 12.357463 6.183186 8.238209 6 7 8 9 10 6 N 0.000000 7 N 5.213051 0.000000 8 N 7.033678 2.254750 0.000000 9 N 7.611934 10.915130 12.999663 0.000000 10 C 3.206886 2.970228 4.412219 10.356052 0.000000 11 C 2.485937 4.469580 5.834617 10.039350 1.555972 12 C 3.570992 2.425990 3.601392 10.420306 1.547642 13 C 4.644543 3.296812 4.152709 11.784460 1.531779 14 C 2.988895 5.398867 6.897980 10.052146 2.545248 15 C 1.294837 4.943188 6.469123 8.866297 2.533185 16 C 5.509681 4.078839 4.236198 12.895703 2.562384 17 C 5.449963 3.631905 4.538985 12.153005 2.550188 18 C 1.380146 6.083432 7.830975 6.863177 4.398818 19 C 6.836028 4.971703 4.698943 14.188385 3.855027 20 C 6.787088 4.600583 4.975285 13.505606 3.841294 21 C 6.083284 2.198704 1.321113 12.468820 3.526674 22 C 2.314811 6.483300 7.928797 7.765425 4.756487 23 C 7.360224 5.165067 5.029921 14.439215 4.321658 24 C 2.458583 6.850457 8.760873 5.388365 5.516190 25 C 6.519654 1.322211 1.355001 12.063675 4.072534 26 C 3.738121 8.050703 9.872877 4.831490 6.807106 27 C 2.836736 6.661474 8.755187 4.834419 5.569673 28 C 4.875243 8.935619 10.846669 3.508631 7.909203 29 C 4.221008 7.702994 9.836991 3.510697 6.868982 30 C 5.067928 8.779985 10.830109 2.596129 7.935780 31 C 6.472269 9.935749 12.011170 1.157693 9.264857 32 H 3.327987 4.937053 5.916047 10.937982 2.141585 33 H 3.008503 2.718540 4.206160 9.441053 2.157513 34 H 3.970292 3.301659 3.915418 11.023484 2.200256 35 H 2.739539 5.327530 7.091289 9.251116 2.806107 36 H 4.027287 5.484963 6.791288 11.008418 2.765082 37 H 3.217696 6.406602 7.851179 10.085454 3.493784 38 H 3.787332 2.055992 4.156666 9.706757 1.936220 39 H 5.211049 3.592982 4.925154 11.439164 2.720076 40 H 7.578514 5.772190 5.175251 15.037610 4.716122 41 H 7.525448 5.219532 5.625398 13.909755 4.717131 42 H 6.380262 3.225978 2.153127 13.024890 3.915788 43 H 3.357113 7.312663 8.653680 7.729465 5.767033 44 H 7.255896 2.101734 2.149595 12.313049 4.911034 45 H 4.091230 8.449832 10.113399 5.636343 7.096442 46 H 2.460363 5.891765 8.049196 5.655991 4.780320 47 H 5.841303 9.895543 11.743974 3.485311 8.892986 48 H 4.856582 7.845611 10.043642 3.488452 7.200760 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520113 2.530776 0.000000 14 C 1.530702 3.899845 3.067473 0.000000 15 C 1.507032 2.880917 3.858389 2.488150 0.000000 16 C 3.170794 3.063852 1.393164 3.861000 4.489595 17 C 3.542053 3.664407 1.395382 3.579555 4.885482 18 C 3.669599 4.402640 5.874951 4.267582 2.215948 19 C 4.442731 4.372974 2.449243 4.874246 5.824136 20 C 4.716664 4.819878 2.436325 4.643590 6.140344 21 C 4.798557 2.529156 3.432024 6.006006 5.385186 22 C 3.914223 4.490128 6.155128 4.777221 2.434981 23 C 5.055254 5.077695 2.789881 5.174546 6.508718 24 C 4.936171 5.543221 7.011903 5.306594 3.583483 25 C 5.598206 3.471860 4.012539 6.514090 6.175627 26 C 6.157455 6.692765 8.310466 6.564316 4.720318 27 C 5.215000 5.784364 7.011207 5.353034 4.121107 28 C 7.350314 7.827098 9.413150 7.635946 5.970095 29 C 6.577814 7.063627 8.284033 6.618834 5.506843 30 C 7.530644 7.988536 9.401578 7.659491 6.298418 31 C 8.914323 9.324864 10.709427 8.971021 7.718790 32 H 1.095429 2.815020 2.635606 2.162007 2.117997 33 H 2.858091 1.092910 3.454347 4.178875 2.634334 34 H 2.720600 1.090055 2.898664 4.204877 3.016959 35 H 2.157481 4.159950 3.523209 1.090374 2.728726 36 H 2.170180 4.240168 2.699051 1.092432 3.442347 37 H 2.162926 4.697371 4.014269 1.092066 2.724393 38 H 3.225216 2.442736 2.695293 3.756880 3.746370 39 H 3.722609 3.918791 2.131554 3.558776 4.902922 40 H 5.163315 5.044051 3.425831 5.671110 6.474749 41 H 5.596464 5.740632 3.423494 5.335330 6.995425 42 H 4.941305 2.862468 3.749876 6.234155 5.516858 43 H 4.949646 5.348155 7.151094 5.826764 3.494799 44 H 6.458200 4.454804 4.800429 7.240788 7.035375 45 H 6.334825 6.870478 8.579539 6.860230 4.840761 46 H 4.564558 5.169210 6.155739 4.606635 3.715719 47 H 8.289906 8.739053 10.402954 8.606363 6.867290 48 H 7.048065 7.497497 8.533755 6.958075 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625056 6.766191 0.000000 19 C 1.383686 2.788941 7.982976 0.000000 20 C 2.755074 1.391803 8.104768 2.427126 0.000000 21 C 3.395272 4.195162 6.845501 4.125626 4.815682 22 C 6.639822 7.243175 1.368150 7.994434 8.515095 23 C 2.362856 2.386722 8.612982 1.386827 1.385510 24 C 7.899695 7.743321 1.475005 9.248453 9.114731 25 C 4.528064 4.168439 7.366876 5.127883 4.802074 26 C 9.115727 9.104482 2.508685 10.478143 10.471446 27 C 8.083090 7.509224 2.482378 9.381949 8.883219 28 C 10.309391 10.096718 3.779164 11.663771 11.475746 29 C 9.405360 8.679557 3.761819 10.686188 10.041435 30 C 10.439424 9.907364 4.267072 11.758598 11.281669 31 C 11.792820 11.132537 5.705490 13.096812 12.495898 32 H 2.764084 3.831340 4.316128 3.979552 4.794497 33 H 4.122071 4.472019 3.633036 5.449174 5.724044 34 H 2.942731 4.213632 4.649287 4.232337 5.214212 35 H 4.573025 3.784607 4.058821 5.593215 4.949783 36 H 3.411219 2.946134 5.332215 4.186724 3.798852 37 H 4.591609 4.581276 4.295032 5.548295 5.534778 38 H 3.968093 2.869785 4.905291 5.021212 4.183388 39 H 3.353201 1.083702 6.545961 3.872585 2.150121 40 H 2.153769 3.871490 8.646208 1.082592 3.412146 41 H 3.838057 2.167692 8.870559 3.399051 1.083166 42 H 3.325624 4.698831 7.067343 3.990354 5.210542 43 H 7.553880 8.277742 2.212282 8.899503 9.537675 44 H 5.402867 4.689232 8.110864 5.874894 5.206808 45 H 9.241451 9.497648 2.735819 10.606295 10.838647 46 H 7.310406 6.540974 2.668080 8.565032 7.904672 47 H 11.247530 11.131480 4.656820 12.610492 12.508951 48 H 9.743494 8.762298 4.632232 10.969238 10.090120 21 22 23 24 25 21 C 0.000000 22 C 6.816184 0.000000 23 C 4.762127 8.816993 0.000000 24 C 7.901886 2.538138 9.764026 0.000000 25 C 2.088854 7.688354 5.225824 8.135829 0.000000 26 C 8.987705 3.027551 11.067964 1.400711 9.302662 27 C 8.057266 3.765479 9.706731 1.400392 7.941368 28 C 10.057472 4.409038 12.169335 2.421374 10.168889 29 C 9.233041 4.947559 10.940973 2.420740 8.936057 30 C 10.168189 5.206442 12.112117 2.792237 10.002209 31 C 11.427165 6.620812 13.389052 4.230672 11.116592 32 H 4.774395 4.233343 4.826709 5.696607 5.926563 33 H 3.249120 3.803907 6.104298 4.655733 3.886933 34 H 2.645449 4.416720 5.193219 5.935375 4.133625 35 H 6.318075 4.859671 5.718586 4.846706 6.505322 36 H 5.991700 5.799782 4.319013 6.367224 6.458172 37 H 6.878988 4.684597 5.937438 5.333825 7.534822 38 H 3.772125 5.614041 5.071887 5.602364 3.255216 39 H 4.692610 7.214047 3.374032 7.352002 4.258947 40 H 4.573325 8.508919 2.162246 9.975563 5.821585 41 H 5.656109 9.385066 2.140268 9.782896 5.322702 42 H 1.081180 6.835820 4.883584 8.238919 3.149780 43 H 7.533705 1.079755 9.785994 2.942349 8.472302 44 H 3.132770 8.540855 5.760210 8.751035 1.080327 45 H 9.139702 2.733136 11.313749 2.160954 9.677109 46 H 7.408348 4.024971 8.793177 2.145000 7.176588 47 H 10.934968 5.075457 13.165324 3.406412 11.108213 48 H 9.558212 5.889545 11.092589 3.405886 9.034421 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808074 6.145215 8.076330 7.524014 8.389054 33 H 5.762511 4.920474 6.855434 6.162468 7.027021 34 H 6.969767 6.395049 8.198121 7.714368 8.525884 35 H 6.166422 4.641374 7.104261 5.823547 6.957300 36 H 7.644619 6.332825 8.698387 7.566152 8.664096 37 H 6.465086 5.533089 7.557110 6.773146 7.691326 38 H 6.942785 5.234930 7.799491 6.320861 7.528925 39 H 8.742877 6.938952 9.627167 8.017306 9.304914 40 H 11.147004 10.216034 12.381091 11.547101 12.564319 41 H 11.163818 9.421942 12.094893 10.501533 11.793950 42 H 9.254994 8.556992 10.405221 9.788160 10.647142 43 H 2.921797 4.302920 4.252735 5.302091 5.281051 44 H 9.924026 8.412389 10.688847 9.297127 10.401780 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350999 3.339248 0.000000 34 H 9.903415 2.571696 1.783319 0.000000 35 H 8.205764 3.061776 4.243995 4.689973 0.000000 36 H 9.947350 2.508140 4.738798 4.530835 1.778305 37 H 9.003846 2.491092 4.902693 4.834313 1.775048 38 H 8.707076 4.038076 2.552176 3.501186 3.437449 39 H 10.461380 4.281574 4.512046 4.671562 3.441005 40 H 13.929025 4.518519 6.127575 4.698461 6.482412 41 H 12.944372 5.766877 6.579906 6.222664 5.499192 42 H 11.953292 4.682250 3.641787 2.538193 6.704517 43 H 6.623933 5.170864 4.620526 5.178683 5.922193 44 H 11.427230 6.866345 4.775780 5.185237 7.120102 45 H 4.588471 6.831238 5.977739 6.980223 6.623174 46 H 4.604582 5.578318 4.409451 5.890633 3.798545 47 H 2.671783 8.954801 7.755366 9.041966 8.119774 48 H 2.672732 8.058500 6.643972 8.252421 6.052147 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793312 0.000000 39 H 3.060521 4.610966 2.410137 0.000000 40 H 5.014035 6.223881 5.995091 4.955109 0.000000 41 H 4.447160 6.218904 4.745793 2.505543 4.295544 42 H 6.216402 6.996435 4.582072 5.353178 4.200768 43 H 6.845472 5.663095 6.591569 8.268991 9.347234 44 H 7.142485 8.295397 3.773788 4.623096 6.596842 45 H 7.947876 6.665311 7.468892 9.248044 11.187238 46 H 5.510902 4.938934 4.308337 5.914404 9.450800 47 H 9.680890 8.464107 8.836036 10.687822 13.290770 48 H 7.818583 7.195800 6.409016 7.994752 11.886857 41 42 43 44 45 41 H 0.000000 42 H 6.136578 0.000000 43 H 10.426696 7.484613 0.000000 44 H 5.529353 4.165667 9.327993 0.000000 45 H 11.601995 9.284574 2.275484 10.377780 0.000000 46 H 8.398291 7.975502 4.768201 7.616778 4.293026 47 H 13.148792 11.236013 4.712165 11.638257 2.464150 48 H 10.446125 10.204644 6.321614 9.280193 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891719 0.0619748 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2215955307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2411 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 -0.000002985 -0.000001698 2 9 0.000000041 -0.000002249 -0.000000862 3 9 -0.000000024 0.000001171 -0.000001093 4 8 -0.000000320 0.000001430 0.000000401 5 7 0.000000362 -0.000000969 0.000003033 6 7 -0.000000003 -0.000000088 -0.000001082 7 7 -0.000000062 0.000000234 0.000003135 8 7 -0.000000189 -0.000001180 0.000004115 9 7 -0.000000150 0.000002685 0.000001171 10 6 0.000000080 -0.000000306 0.000000059 11 6 0.000000142 -0.000000340 -0.000001686 12 6 -0.000000518 -0.000001521 0.000000789 13 6 0.000000032 0.000000344 -0.000000457 14 6 0.000000199 0.000001054 -0.000002733 15 6 0.000000342 -0.000001128 -0.000001573 16 6 0.000000060 -0.000000882 -0.000000748 17 6 0.000000029 0.000001909 -0.000000208 18 6 -0.000000114 -0.000001108 -0.000001119 19 6 -0.000000119 -0.000000612 -0.000001164 20 6 -0.000000069 0.000002154 -0.000000415 21 6 -0.000000509 -0.000001958 0.000002582 22 6 0.000000061 -0.000002816 -0.000001116 23 6 0.000000327 0.000000944 -0.000000771 24 6 -0.000000001 -0.000000202 -0.000000592 25 6 -0.000000487 0.000000126 0.000004376 26 6 0.000000102 -0.000001128 -0.000000609 27 6 -0.000000088 0.000001250 0.000000113 28 6 0.000000009 -0.000000255 -0.000000303 29 6 0.000000072 0.000002018 0.000000424 30 6 -0.000000074 0.000001205 0.000000466 31 6 0.000000146 0.000001976 0.000000700 32 1 0.000000177 -0.000001428 -0.000002256 33 1 -0.000000091 -0.000001281 0.000001317 34 1 0.000000015 -0.000002483 0.000000743 35 1 0.000000181 0.000001924 -0.000002337 36 1 0.000000183 0.000001455 -0.000002982 37 1 0.000000274 0.000000693 -0.000003977 38 1 0.000000100 0.000001500 0.000001658 39 1 0.000000013 0.000002737 0.000000105 40 1 0.000000120 -0.000001572 -0.000001313 41 1 0.000000080 0.000003319 -0.000000266 42 1 -0.000000099 -0.000002946 0.000002541 43 1 0.000000087 -0.000003527 -0.000001201 44 1 -0.000000330 0.000001003 0.000005269 45 1 0.000000032 -0.000002286 -0.000001056 46 1 -0.000000012 0.000001809 0.000000039 47 1 0.000000011 -0.000000890 -0.000000257 48 1 -0.000000047 0.000003204 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000075 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= -5.50D-11 DEPred=-7.39D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 2.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00137 0.00279 0.00372 0.00593 0.00611 Eigenvalues --- 0.00881 0.01116 0.01204 0.01450 0.01516 Eigenvalues --- 0.01778 0.01905 0.01963 0.02095 0.02117 Eigenvalues --- 0.02149 0.02158 0.02181 0.02191 0.02199 Eigenvalues --- 0.02206 0.02212 0.02222 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02314 0.02444 0.02505 Eigenvalues --- 0.02604 0.02725 0.02967 0.03548 0.04007 Eigenvalues --- 0.04877 0.05069 0.05251 0.05496 0.05564 Eigenvalues --- 0.05675 0.05749 0.05960 0.06653 0.06863 Eigenvalues --- 0.07601 0.08346 0.08492 0.09287 0.12620 Eigenvalues --- 0.14575 0.14629 0.15686 0.15952 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16047 0.16090 0.16119 0.16255 0.17254 Eigenvalues --- 0.17815 0.19451 0.21091 0.21835 0.22300 Eigenvalues --- 0.22522 0.22735 0.23468 0.24065 0.24127 Eigenvalues --- 0.24374 0.24757 0.24888 0.24949 0.25046 Eigenvalues --- 0.25401 0.25849 0.26370 0.27330 0.27751 Eigenvalues --- 0.28458 0.28696 0.29473 0.30695 0.31521 Eigenvalues --- 0.32556 0.32748 0.33973 0.34159 0.34484 Eigenvalues --- 0.34548 0.34573 0.34585 0.34874 0.35243 Eigenvalues --- 0.35472 0.35476 0.35505 0.35548 0.35640 Eigenvalues --- 0.35644 0.35729 0.35919 0.36173 0.36221 Eigenvalues --- 0.37220 0.39660 0.40460 0.42145 0.42580 Eigenvalues --- 0.43143 0.43582 0.44566 0.45896 0.46497 Eigenvalues --- 0.46650 0.46828 0.47496 0.47599 0.47722 Eigenvalues --- 0.48015 0.49487 0.50022 0.51135 0.52278 Eigenvalues --- 0.52963 0.53600 0.54595 0.56654 0.60927 Eigenvalues --- 0.62877 0.65760 1.29551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.03554831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64118 0.35882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05990 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 0.00000 -0.00000 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0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D100 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D101 -3.13246 0.00000 -0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 -0.00000 0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D106 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00447 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 -0.00000 0.00000 -0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000039 0.000004 NO Predicted change in Energy=-2.842704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570330 2.611266 2 9 0 -3.549737 -0.898602 1.750517 3 9 0 -6.946886 -0.979035 -1.466030 4 8 0 -0.786288 0.289474 -1.237578 5 7 0 -2.181877 2.002426 0.774026 6 7 0 1.563623 -1.046308 0.241181 7 7 0 -1.975590 2.737072 -0.338062 8 7 0 -3.800780 3.472938 0.762429 9 7 0 8.679452 0.813956 -1.719927 10 6 0 -1.504198 -0.187923 -0.127183 11 6 0 -0.870562 -1.549405 0.280149 12 6 0 -1.370786 0.828623 1.032141 13 6 0 -2.977453 -0.400218 -0.488846 14 6 0 -0.778644 -2.495187 -0.919892 15 6 0 0.492553 -1.364311 0.895616 16 6 0 -3.933674 -0.750487 0.461869 17 6 0 -3.426310 -0.253486 -1.801892 18 6 0 2.660452 -0.940695 1.072214 19 6 0 -5.271357 -0.950451 0.169968 20 6 0 -4.760426 -0.446064 -2.148541 21 6 0 -3.280089 2.444272 1.407461 22 6 0 2.403995 -1.186034 2.393529 23 6 0 -5.659038 -0.791073 -1.151996 24 6 0 3.964012 -0.574783 0.486997 25 6 0 -2.969828 3.607838 -0.299338 26 6 0 5.149477 -0.668237 1.227221 27 6 0 4.019601 -0.123446 -0.837504 28 6 0 6.364282 -0.309988 0.664865 29 6 0 5.230591 0.235746 -1.410055 30 6 0 6.406776 0.144775 -0.658313 31 6 0 7.665769 0.515536 -1.247015 32 1 0 -1.528074 -1.981993 1.042061 33 1 0 -0.323291 1.131709 1.105247 34 1 0 -1.695436 0.405596 1.982862 35 1 0 -0.109859 -2.072045 -1.669954 36 1 0 -1.764807 -2.646820 -1.364749 37 1 0 -0.385494 -3.463416 -0.602757 38 1 0 -1.011312 1.229670 -1.350477 39 1 0 -2.700302 0.009835 -2.562145 40 1 0 -5.980348 -1.217471 0.943297 41 1 0 -5.107050 -0.333132 -3.168515 42 1 0 -3.647002 1.993308 2.319029 43 1 0 3.081735 -1.154268 3.233487 44 1 0 -3.091943 4.364682 -1.060509 45 1 0 5.129104 -1.036096 2.247529 46 1 0 3.099794 -0.057619 -1.406860 47 1 0 7.281029 -0.385254 1.238740 48 1 0 5.272546 0.587540 -2.434785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540713 4.239916 6.293987 0.000000 5 N 4.970726 3.352691 6.050807 2.988047 0.000000 6 N 2.561569 5.333513 8.680314 3.081091 4.858752 7 N 5.886869 4.478641 6.308371 2.866061 1.348703 8 N 7.036984 4.488843 5.889319 4.818884 2.187096 9 N 9.348561 12.826921 15.730916 9.492522 11.207174 10 C 3.803968 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124660 6.347926 2.385806 3.818241 12 C 3.567383 2.871793 6.371920 2.404983 1.449933 13 C 4.983812 2.364455 4.128718 2.416087 2.828513 14 C 3.955590 4.166428 6.375279 2.802734 5.006690 15 C 1.746354 4.157866 7.814798 2.986797 4.301428 16 C 5.213865 1.352761 3.584477 3.725007 3.277921 17 C 6.213852 3.612619 3.610218 2.753720 3.643227 18 C 2.536359 6.247264 9.937057 4.327640 5.674419 19 C 6.522557 2.337691 2.341945 4.861527 4.316162 20 C 7.364252 4.107702 2.351698 4.143023 4.602761 21 C 5.811157 3.371233 5.781123 4.225924 1.342586 22 C 1.716544 5.995248 10.118202 5.053708 5.815435 23 C 7.468889 3.589611 1.338842 4.991854 4.858379 24 C 3.982971 7.626124 11.091683 5.127031 6.670558 25 C 7.006201 4.984597 6.182036 4.081628 2.085743 26 C 4.703887 8.717983 12.396459 6.498134 7.815790 27 C 4.970800 8.037013 11.017754 4.840158 6.750903 28 C 6.078688 9.990640 13.497242 7.423564 8.854153 29 C 6.288975 9.400538 12.238046 6.019590 7.926919 30 C 6.759038 10.296759 13.425187 7.217801 8.903226 31 C 8.193335 11.694980 14.690520 8.455085 10.162263 32 H 2.792826 2.400576 6.054748 3.302508 4.046591 33 H 3.272749 3.866328 7.412066 2.532303 2.078990 34 H 3.202519 2.278892 6.433490 3.348323 2.061013 35 H 4.394516 4.990927 6.926846 2.494248 5.183398 36 H 4.823683 3.993385 5.444787 3.097659 5.134569 37 H 3.897730 4.704105 7.068893 3.827246 5.915907 38 H 5.159546 4.537544 6.334253 0.973320 2.545758 39 H 6.413496 4.488413 4.495865 2.344382 3.920360 40 H 6.938322 2.580921 2.606896 5.831411 4.982446 41 H 8.317809 5.190555 2.588559 4.773378 5.436459 42 H 5.663638 2.948866 5.835300 4.871979 2.129250 43 H 2.453451 6.800072 11.076524 6.085755 6.612056 44 H 7.964317 5.984447 6.601540 4.685586 3.126338 45 H 4.431239 8.694147 12.634211 6.992493 8.053215 46 H 4.896683 7.408950 10.089018 3.905223 6.074216 47 H 6.782671 10.854995 14.494893 8.465755 9.770546 48 H 7.114452 9.877148 12.357474 6.183172 8.238131 6 7 8 9 10 6 N 0.000000 7 N 5.213014 0.000000 8 N 7.033641 2.254750 0.000000 9 N 7.611934 10.915029 12.999557 0.000000 10 C 3.206875 2.970232 4.412211 10.356029 0.000000 11 C 2.485937 4.469581 5.834613 10.039350 1.555972 12 C 3.570958 2.425989 3.601391 10.420239 1.547642 13 C 4.644539 3.296824 4.152698 11.784448 1.531779 14 C 2.988906 5.398864 6.897973 10.052167 2.545247 15 C 1.294837 4.943181 6.469114 8.866297 2.533185 16 C 5.509672 4.078854 4.236192 12.895684 2.562384 17 C 5.449968 3.631916 4.538965 12.153009 2.550188 18 C 1.380146 6.083399 7.830942 6.863178 4.398810 19 C 6.836023 4.971720 4.698934 14.188373 3.855027 20 C 6.787095 4.600597 4.975264 13.505617 3.841294 21 C 6.083248 2.198704 1.321113 12.468726 3.526666 22 C 2.314811 6.483295 7.928792 7.765426 4.756489 23 C 7.360226 5.165083 5.029905 14.439217 4.321658 24 C 2.458582 6.850400 8.760817 5.388365 5.516177 25 C 6.519618 1.322211 1.355001 12.063564 4.072532 26 C 3.738122 8.050641 9.872814 4.831491 6.807092 27 C 2.836734 6.661405 8.755119 4.834419 5.569656 28 C 4.875244 8.935542 10.846591 3.508631 7.909186 29 C 4.221006 7.702911 9.836908 3.510697 6.868962 30 C 5.067928 8.779899 10.830022 2.596129 7.935761 31 C 6.472269 9.935654 12.011072 1.157693 9.264836 32 H 3.327988 4.937062 5.916051 10.937984 2.141586 33 H 3.008457 2.718534 4.206163 9.440972 2.157512 34 H 3.970257 3.301660 3.915421 11.023416 2.200257 35 H 2.739547 5.327522 7.091278 9.251135 2.806107 36 H 4.027295 5.484962 6.791282 11.008437 2.765079 37 H 3.217717 6.406599 7.851173 10.085496 3.493784 38 H 3.787313 2.055985 4.156652 9.706711 1.936221 39 H 5.211059 3.592989 4.925132 11.439176 2.720075 40 H 7.578506 5.772207 5.175246 15.037593 4.716122 41 H 7.525459 5.219545 5.625374 13.909776 4.717131 42 H 6.380229 3.225978 2.153127 13.024803 3.915779 43 H 3.357114 7.312662 8.653680 7.729467 5.767037 44 H 7.255860 2.101734 2.149595 12.312930 4.911032 45 H 4.091233 8.449778 10.113345 5.636344 7.096432 46 H 2.460359 5.891702 8.049135 5.655991 4.780303 47 H 5.841305 9.895465 11.743893 3.485312 8.892970 48 H 4.856579 7.845522 10.043553 3.488452 7.200738 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520113 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880908 3.858388 2.488150 0.000000 16 C 3.170796 3.063852 1.393165 3.861017 4.489589 17 C 3.542054 3.664407 1.395382 3.579565 4.885486 18 C 3.669599 4.402610 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874267 5.824132 20 C 4.716665 4.819877 2.436325 4.643605 6.140347 21 C 4.798553 2.529156 3.432011 6.006002 5.385177 22 C 3.914222 4.490121 6.155125 4.777220 2.434981 23 C 5.055256 5.077694 2.789881 5.174565 6.508717 24 C 4.936171 5.543177 7.011896 5.306607 3.583483 25 C 5.598203 3.471860 4.012542 6.514084 6.175619 26 C 6.157457 6.692718 8.310458 6.564332 4.720320 27 C 5.214998 5.784313 7.011200 5.353045 4.121106 28 C 7.350316 7.827044 9.413140 7.635964 5.970096 29 C 6.577813 7.063569 8.284024 6.618849 5.506841 30 C 7.530645 7.988477 9.401568 7.659509 6.298418 31 C 8.914323 9.324801 10.709416 8.971041 7.718790 32 H 1.095429 2.815031 2.635600 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178865 2.634324 34 H 2.720603 1.090055 2.898663 4.204882 3.016948 35 H 2.157480 4.159943 3.523225 1.090374 2.728724 36 H 2.170180 4.240169 2.699062 1.092432 3.442348 37 H 2.162927 4.697370 4.014276 1.092066 2.724395 38 H 3.225215 2.442730 2.695302 3.756873 3.746370 39 H 3.722608 3.918790 2.131554 3.558778 4.902929 40 H 5.163318 5.044051 3.425831 5.671133 6.474742 41 H 5.596466 5.740631 3.423493 5.335343 6.995431 42 H 4.941301 2.862469 3.749856 6.234153 5.516849 43 H 4.949646 5.348152 7.151092 5.826761 3.494799 44 H 6.458198 4.454804 4.800435 7.240782 7.035368 45 H 6.334829 6.870438 8.579531 6.860247 4.840764 46 H 4.564554 5.169162 6.155733 4.606643 3.715716 47 H 8.289909 8.738998 10.402943 8.606383 6.867291 48 H 7.048062 7.497437 8.533746 6.958089 6.144072 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766196 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395262 4.195143 6.845468 4.125613 4.815661 22 C 6.639808 7.243180 1.368150 7.994420 8.515097 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899680 7.743327 1.475005 9.248442 9.114738 25 C 4.528072 4.168437 7.366842 5.127893 4.802075 26 C 9.115709 9.104486 2.508686 10.478130 10.471452 27 C 8.083077 7.509230 2.482378 9.381942 8.883229 28 C 10.309372 10.096722 3.779164 11.663757 11.475753 29 C 9.405345 8.679564 3.761819 10.686180 10.041446 30 C 10.439407 9.907370 4.267073 11.758587 11.281679 31 C 11.792802 11.132543 5.705491 13.096801 12.495909 32 H 2.764081 3.831332 4.316128 3.979547 4.794488 33 H 4.122070 4.472019 3.632998 5.449174 5.724043 34 H 2.942730 4.213630 4.649252 4.232335 5.214210 35 H 4.573046 3.784629 4.058825 5.593242 4.949811 36 H 3.411245 2.946139 5.332220 4.186755 3.798866 37 H 4.591622 4.581282 4.295047 5.548311 5.534789 38 H 3.968100 2.869798 4.905280 5.021221 4.183401 39 H 3.353201 1.083702 6.545973 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325603 4.698805 7.067312 3.990326 5.210511 43 H 7.553864 8.277747 2.212283 8.899485 9.537676 44 H 5.402879 4.689234 8.110831 5.874909 5.206815 45 H 9.241434 9.497652 2.735819 10.606280 10.838651 46 H 7.310396 6.540983 2.668080 8.565028 7.904685 47 H 11.247510 11.131483 4.656820 12.610477 12.508957 48 H 9.743480 8.762304 4.632232 10.969232 10.090134 21 22 23 24 25 21 C 0.000000 22 C 6.816177 0.000000 23 C 4.762109 8.816986 0.000000 24 C 7.901833 2.538139 9.764025 0.000000 25 C 2.088853 7.688349 5.225830 8.135772 0.000000 26 C 8.987646 3.027550 11.067961 1.400711 9.302597 27 C 8.057203 3.765481 9.706734 1.400391 7.941298 28 C 10.057401 4.409038 12.169333 2.421374 10.168808 29 C 9.232966 4.947560 10.940977 2.420740 8.935970 30 C 10.168111 5.206443 12.112119 2.792238 10.002118 31 C 11.427077 6.620814 13.389053 4.230673 11.116490 32 H 4.774401 4.233341 4.826702 5.696608 5.926569 33 H 3.249125 3.803904 6.104297 4.655676 3.886931 34 H 2.645452 4.416703 5.193217 5.935327 4.133626 35 H 6.318067 4.859667 5.718615 4.846716 6.505312 36 H 5.991699 5.799781 4.319039 6.367234 6.458168 37 H 6.878986 4.684597 5.937454 5.333851 7.534818 38 H 3.772112 5.614047 5.071899 5.602340 3.255205 39 H 4.692591 7.214059 3.374032 7.352015 4.258940 40 H 4.573315 8.508899 2.162246 9.975548 5.821596 41 H 5.656086 9.385071 2.140268 9.782910 5.322700 42 H 1.081180 6.835811 4.883552 8.238869 3.149780 43 H 7.533702 1.079755 9.785984 2.942350 8.472303 44 H 3.132769 8.540852 5.760222 8.750977 1.080327 45 H 9.139650 2.733133 11.313745 2.160954 9.677053 46 H 7.408291 4.024973 8.793182 2.145000 7.176524 47 H 10.934894 5.075456 13.165320 3.406412 11.108129 48 H 9.558132 5.889547 11.092595 3.405886 9.034327 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808078 6.145214 8.076334 7.524014 8.389056 33 H 5.762453 4.920407 6.855368 6.162394 7.026947 34 H 6.969716 6.394997 8.198063 7.714310 8.525824 35 H 6.166434 4.641384 7.104276 5.823560 6.957316 36 H 7.644634 6.332833 8.698403 7.566164 8.664111 37 H 6.465118 5.533115 7.557146 6.773178 7.691362 38 H 6.942759 5.234897 7.799458 6.320822 7.528886 39 H 8.742889 6.938966 9.627179 8.017320 9.304927 40 H 11.146985 10.216022 12.381072 11.547088 12.564303 41 H 11.163831 9.421960 12.094908 10.501553 11.793969 42 H 9.254939 8.556935 10.405154 9.788091 10.647069 43 H 2.921795 4.302924 4.252734 5.302094 5.281053 44 H 9.923960 8.412317 10.688763 9.297035 10.401685 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350921 3.339257 0.000000 34 H 9.903350 2.571711 1.783320 0.000000 35 H 8.205781 3.061775 4.243976 4.689971 0.000000 36 H 9.947368 2.508142 4.738790 4.530846 1.778305 37 H 9.003885 2.491090 4.902685 4.834318 1.775048 38 H 8.707033 4.038076 2.552166 3.501182 3.437442 39 H 10.461392 4.281565 4.512045 4.671560 3.441021 40 H 13.929009 4.518516 6.127574 4.698459 6.482439 41 H 12.944393 5.766868 6.579905 6.222662 5.499220 42 H 11.953211 4.682255 3.641795 2.538197 6.704510 43 H 6.623935 5.170861 4.620530 5.178667 5.922188 44 H 11.427120 6.866350 4.775777 5.185238 7.120091 45 H 4.588471 6.831243 5.977691 6.980177 6.623186 46 H 4.604583 5.578314 4.409387 5.890587 3.798553 47 H 2.671783 8.954806 7.755300 9.041907 8.119790 48 H 2.672732 8.058498 6.643895 8.252362 6.052160 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793307 0.000000 39 H 3.060510 4.610966 2.410150 0.000000 40 H 5.014070 6.223901 5.995099 4.955109 0.000000 41 H 4.447169 6.218914 4.745806 2.505543 4.295544 42 H 6.216402 6.996435 4.582060 5.353154 4.200743 43 H 6.845470 5.663091 6.591579 8.269004 9.347208 44 H 7.142479 8.295391 3.773779 4.623092 6.596859 45 H 7.947892 6.665343 7.468872 9.248055 11.187217 46 H 5.510906 4.938954 4.308305 5.914419 9.450792 47 H 9.680908 8.464146 8.836003 10.687834 13.290748 48 H 7.818593 7.195831 6.408973 7.994765 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136546 0.000000 43 H 10.426701 7.484608 0.000000 44 H 5.529357 4.165666 9.327996 0.000000 45 H 11.602005 9.284526 2.275478 10.377723 0.000000 46 H 8.398311 7.975450 4.768205 7.616713 4.293026 47 H 13.148806 11.235944 4.712162 11.638170 2.464150 48 H 10.446148 10.204570 6.321618 9.280093 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230913516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000079 -0.000002905 -0.000001504 2 9 0.000000047 -0.000002367 -0.000000929 3 9 -0.000000001 0.000001163 -0.000001137 4 8 -0.000000016 0.000001518 0.000000499 5 7 -0.000000300 -0.000000988 0.000002558 6 7 -0.000000060 -0.000000390 -0.000001198 7 7 -0.000000123 0.000000373 0.000003747 8 7 -0.000000315 -0.000000999 0.000004736 9 7 -0.000000008 0.000002546 0.000001100 10 6 -0.000000134 0.000000114 -0.000000069 11 6 0.000000109 -0.000000629 -0.000001611 12 6 -0.000000168 -0.000001371 0.000001044 13 6 -0.000000071 0.000000260 -0.000000289 14 6 0.000000128 0.000001069 -0.000002811 15 6 0.000000136 -0.000000952 -0.000001670 16 6 0.000000276 -0.000000679 -0.000001092 17 6 0.000000097 0.000001854 -0.000000106 18 6 0.000000200 -0.000001136 -0.000000986 19 6 -0.000000014 -0.000000673 -0.000001016 20 6 0.000000188 0.000002217 -0.000000522 21 6 -0.000000201 -0.000002247 0.000002742 22 6 -0.000000066 -0.000002556 -0.000001214 23 6 0.000000031 0.000000801 -0.000000607 24 6 -0.000000001 -0.000000203 -0.000000524 25 6 -0.000000173 -0.000000210 0.000003633 26 6 -0.000000029 -0.000001163 -0.000000526 27 6 0.000000018 0.000001338 0.000000010 28 6 0.000000170 -0.000000284 -0.000000208 29 6 -0.000000175 0.000002015 0.000000323 30 6 -0.000000074 0.000001140 0.000000443 31 6 -0.000000004 0.000002111 0.000000761 32 1 0.000000201 -0.000001354 -0.000002257 33 1 -0.000000137 -0.000001397 0.000001441 34 1 0.000000032 -0.000002402 0.000000521 35 1 0.000000147 0.000001882 -0.000002310 36 1 0.000000244 0.000001464 -0.000002964 37 1 0.000000262 0.000000642 -0.000003944 38 1 -0.000000068 0.000001417 0.000001532 39 1 -0.000000050 0.000002818 0.000000140 40 1 0.000000087 -0.000001597 -0.000001330 41 1 0.000000021 0.000003321 -0.000000351 42 1 -0.000000096 -0.000002925 0.000002382 43 1 0.000000101 -0.000003543 -0.000001206 44 1 -0.000000373 0.000001109 0.000005204 45 1 0.000000049 -0.000002301 -0.000001094 46 1 0.000000034 0.000001852 0.000000076 47 1 0.000000027 -0.000000950 -0.000000273 48 1 -0.000000029 0.000003197 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000089 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 86 DE= -1.55D-11 DEPred=-2.84D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00302 0.00381 0.00568 0.00600 Eigenvalues --- 0.00883 0.01137 0.01202 0.01460 0.01530 Eigenvalues --- 0.01781 0.01894 0.01968 0.02094 0.02119 Eigenvalues --- 0.02149 0.02158 0.02183 0.02190 0.02199 Eigenvalues --- 0.02206 0.02214 0.02223 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02314 0.02447 0.02504 Eigenvalues --- 0.02621 0.02755 0.03075 0.03506 0.04026 Eigenvalues --- 0.04876 0.05056 0.05243 0.05536 0.05626 Eigenvalues --- 0.05746 0.05835 0.06018 0.06665 0.06902 Eigenvalues --- 0.07568 0.08352 0.08491 0.09284 0.12637 Eigenvalues --- 0.14481 0.14596 0.15708 0.15959 0.15999 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16013 Eigenvalues --- 0.16047 0.16088 0.16110 0.16263 0.17237 Eigenvalues --- 0.17852 0.19268 0.21269 0.21907 0.22303 Eigenvalues --- 0.22524 0.22762 0.23493 0.24044 0.24164 Eigenvalues --- 0.24335 0.24748 0.24917 0.24958 0.25032 Eigenvalues --- 0.25352 0.25830 0.26321 0.27595 0.27711 Eigenvalues --- 0.28473 0.28683 0.29580 0.30535 0.31573 Eigenvalues --- 0.32458 0.32806 0.33866 0.34166 0.34489 Eigenvalues --- 0.34542 0.34569 0.34584 0.34870 0.35240 Eigenvalues --- 0.35438 0.35477 0.35506 0.35535 0.35617 Eigenvalues --- 0.35636 0.35726 0.35927 0.36166 0.36253 Eigenvalues --- 0.37232 0.39700 0.40696 0.42153 0.42575 Eigenvalues --- 0.43145 0.43640 0.44630 0.45911 0.46478 Eigenvalues --- 0.46749 0.46846 0.47504 0.47602 0.47719 Eigenvalues --- 0.48082 0.49230 0.49898 0.50930 0.52250 Eigenvalues --- 0.52935 0.53642 0.54570 0.56671 0.60945 Eigenvalues --- 0.63720 0.65705 1.29535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.57049232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34949 0.65051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 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1.89671 A36 1.98866 0.00000 -0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 -0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 0.00000 2.11540 A50 2.12491 0.00000 -0.00000 0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 -0.00000 2.08945 A54 1.92654 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-0.00000 2.10436 A73 2.07461 0.00000 -0.00000 0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 -0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 0.00000 -0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 0.00000 0.00644 D2 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D3 -0.00668 -0.00000 -0.00000 0.00000 -0.00000 -0.00669 D4 3.12563 0.00000 0.00000 -0.00000 -0.00000 3.12563 D5 -2.88317 0.00000 -0.00001 0.00001 -0.00000 -2.88317 D6 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0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 -0.00000 0.00000 -3.13056 D28 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13984 D30 -0.91056 -0.00000 -0.00001 0.00000 -0.00001 -0.91056 D31 1.23835 -0.00000 -0.00001 0.00000 -0.00001 1.23834 D32 -2.99445 -0.00000 -0.00001 0.00000 -0.00001 -2.99446 D33 -2.97652 -0.00000 -0.00001 0.00000 -0.00001 -2.97653 D34 -0.82762 -0.00000 -0.00001 0.00000 -0.00001 -0.82763 D35 1.22277 -0.00000 -0.00001 0.00000 -0.00001 1.22276 D36 1.18330 -0.00000 -0.00001 0.00000 -0.00001 1.18330 D37 -2.95098 -0.00000 -0.00001 0.00000 -0.00001 -2.95098 D38 -0.90059 -0.00000 -0.00001 0.00000 -0.00001 -0.90060 D39 1.29234 0.00000 0.00000 -0.00000 0.00000 1.29235 D40 -0.78821 -0.00000 0.00000 -0.00000 0.00000 -0.78821 D41 -2.89808 0.00000 0.00000 -0.00000 0.00000 -2.89807 D42 -2.94350 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-3.12394 -0.00000 -0.00000 0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 -0.00000 0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 -0.00000 0.00000 -0.00000 -1.03547 D63 1.86270 -0.00000 -0.00001 0.00000 -0.00001 1.86268 D64 -1.27726 -0.00000 -0.00002 0.00000 -0.00001 -1.27728 D65 -2.26061 -0.00000 -0.00001 -0.00000 -0.00001 -2.26062 D66 0.88262 -0.00000 -0.00002 0.00000 -0.00002 0.88260 D67 -0.17237 -0.00000 -0.00001 -0.00000 -0.00001 -0.17239 D68 2.97085 -0.00000 -0.00002 0.00000 -0.00001 2.97084 D69 0.00869 0.00000 -0.00000 0.00000 0.00000 0.00869 D70 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13615 -0.00000 -0.00000 0.00000 -0.00000 -3.13615 D72 -0.00269 0.00000 -0.00000 0.00000 0.00000 -0.00269 D73 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 -0.00000 -0.00000 0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D77 3.13666 0.00000 0.00000 -0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 -0.00000 0.00000 -0.00287 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00803 0.00000 0.00000 -0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 0.00000 0.00000 -0.00000 0.00000 3.13824 D88 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95284 0.00000 0.00001 0.00000 0.00002 -2.95283 D90 0.18908 0.00000 0.00001 0.00000 0.00002 0.18910 D91 0.19841 0.00000 0.00001 0.00000 0.00002 0.19843 D92 -2.94285 -0.00000 0.00001 0.00000 0.00002 -2.94283 D93 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 -0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 0.00000 -0.00000 0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 -0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 -0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 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 0.000020 0.000004 NO Predicted change in Energy=-2.911695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745254 -1.570291 2.611276 2 9 0 -3.549745 -0.898614 1.750511 3 9 0 -6.946873 -0.979055 -1.466059 4 8 0 -0.786284 0.289490 -1.237562 5 7 0 -2.181898 2.002428 0.774038 6 7 0 1.563628 -1.046302 0.241184 7 7 0 -1.975609 2.737079 -0.338046 8 7 0 -3.800809 3.472931 0.762438 9 7 0 8.679463 0.813910 -1.719947 10 6 0 -1.504200 -0.187914 -0.127174 11 6 0 -0.870559 -1.549394 0.280157 12 6 0 -1.370801 0.828629 1.032154 13 6 0 -2.977450 -0.400216 -0.488847 14 6 0 -0.778638 -2.495175 -0.919883 15 6 0 0.492557 -1.364295 0.895623 16 6 0 -3.933675 -0.750495 0.461860 17 6 0 -3.426301 -0.253480 -1.801895 18 6 0 2.660457 -0.940682 1.072215 19 6 0 -5.271355 -0.950467 0.169951 20 6 0 -4.760413 -0.446066 -2.148553 21 6 0 -3.280116 2.444266 1.407469 22 6 0 2.403998 -1.186002 2.393534 23 6 0 -5.659029 -0.791086 -1.152016 24 6 0 3.964018 -0.574782 0.486994 25 6 0 -2.969853 3.607838 -0.299325 26 6 0 5.149485 -0.668249 1.227213 27 6 0 4.019605 -0.123444 -0.837506 28 6 0 6.364292 -0.310011 0.664853 29 6 0 5.230597 0.235737 -1.410062 30 6 0 6.406784 0.144753 -0.658324 31 6 0 7.665779 0.515501 -1.247032 32 1 0 -1.528068 -1.981984 1.042070 33 1 0 -0.323307 1.131721 1.105268 34 1 0 -1.695453 0.405598 1.982872 35 1 0 -0.109857 -2.072030 -1.669947 36 1 0 -1.764801 -2.646814 -1.364738 37 1 0 -0.385481 -3.463402 -0.602749 38 1 0 -1.011316 1.229685 -1.350462 39 1 0 -2.700290 0.009849 -2.562142 40 1 0 -5.980349 -1.217495 0.943273 41 1 0 -5.107031 -0.333131 -3.168529 42 1 0 -3.647030 1.993296 2.319033 43 1 0 3.081739 -1.154225 3.233491 44 1 0 -3.091969 4.364684 -1.060494 45 1 0 5.129112 -1.036112 2.247520 46 1 0 3.099797 -0.057608 -1.406859 47 1 0 7.281040 -0.385288 1.238723 48 1 0 5.272552 0.587530 -2.434792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540700 4.239916 6.293987 0.000000 5 N 4.970713 3.352692 6.050807 2.988048 0.000000 6 N 2.561569 5.333522 8.680312 3.081090 4.858770 7 N 5.886853 4.478642 6.308370 2.866062 1.348703 8 N 7.036973 4.488845 5.889321 4.818885 2.187096 9 N 9.348561 12.826939 15.730912 9.492528 11.207216 10 C 3.803961 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124659 6.347926 2.385806 3.818241 12 C 3.567371 2.871794 6.371921 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828512 14 C 3.955596 4.166419 6.375269 2.802738 5.006690 15 C 1.746355 4.157872 7.814799 2.986791 4.301431 16 C 5.213870 1.352761 3.584477 3.725007 3.277921 17 C 6.213850 3.612619 3.610218 2.753720 3.643225 18 C 2.536359 6.247276 9.937057 4.327634 5.674434 19 C 6.522564 2.337691 2.341945 4.861527 4.316162 20 C 7.364253 4.107702 2.351698 4.143024 4.602761 21 C 5.811147 3.371234 5.781124 4.225925 1.342586 22 C 1.716544 5.995259 10.118206 5.053695 5.815436 23 C 7.468894 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626138 11.091682 5.127029 6.670583 25 C 7.006186 4.984597 6.182034 4.081629 2.085743 26 C 4.703887 8.717999 12.396459 6.498133 7.815820 27 C 4.970799 8.037026 11.017750 4.840159 6.750929 28 C 6.078688 9.990657 13.497241 7.423565 8.854188 29 C 6.288974 9.400552 12.238041 6.019594 7.926952 30 C 6.759038 10.296775 13.425183 7.217804 8.903262 31 C 8.193334 11.694997 14.690516 8.455089 10.162303 32 H 2.792829 2.400574 6.054753 3.302509 4.046588 33 H 3.272729 3.866329 7.412066 2.532302 2.078990 34 H 3.202511 2.278894 6.433491 3.348323 2.061013 35 H 4.394522 4.990919 6.926829 2.494251 5.183399 36 H 4.823688 3.993370 5.444774 3.097669 5.134568 37 H 3.897741 4.704098 7.068886 3.827248 5.915907 38 H 5.159532 4.537544 6.334251 0.973320 2.545760 39 H 6.413492 4.488413 4.495865 2.344383 3.920358 40 H 6.938331 2.580921 2.606896 5.831411 4.982447 41 H 8.317809 5.190555 2.588559 4.773379 5.436458 42 H 5.663631 2.948868 5.835303 4.871980 2.129250 43 H 2.453451 6.800085 11.076530 6.085740 6.612052 44 H 7.964302 5.984447 6.601539 4.685588 3.126338 45 H 4.431238 8.694164 12.634213 6.992491 8.053243 46 H 4.896682 7.408960 10.089012 3.905223 6.074238 47 H 6.782671 10.855014 14.494893 8.465757 9.770584 48 H 7.114452 9.877161 12.357467 6.183177 8.238164 6 7 8 9 10 6 N 0.000000 7 N 5.213029 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611934 10.915072 12.999609 0.000000 10 C 3.206880 2.970232 4.412212 10.356040 0.000000 11 C 2.485937 4.469582 5.834613 10.039350 1.555972 12 C 3.570976 2.425989 3.601392 10.420273 1.547642 13 C 4.644541 3.296823 4.152698 11.784454 1.531779 14 C 2.988899 5.398867 6.897972 10.052155 2.545247 15 C 1.294837 4.943182 6.469118 8.866297 2.533185 16 C 5.509677 4.078853 4.236193 12.895694 2.562384 17 C 5.449965 3.631914 4.538965 12.153006 2.550188 18 C 1.380146 6.083410 7.830958 6.863177 4.398813 19 C 6.836026 4.971720 4.698936 14.188378 3.855027 20 C 6.787092 4.600596 4.975264 13.505610 3.841294 21 C 6.083267 2.198704 1.321112 12.468774 3.526667 22 C 2.314811 6.483290 7.928793 7.765425 4.756486 23 C 7.360225 5.165083 5.029907 14.439215 4.321658 24 C 2.458583 6.850422 8.760844 5.388365 5.516183 25 C 6.519633 1.322211 1.355001 12.063614 4.072531 26 C 3.738121 8.050668 9.872849 4.831491 6.807099 27 C 2.836736 6.661430 8.755148 4.834419 5.569664 28 C 4.875243 8.935575 10.846633 3.508631 7.909195 29 C 4.221007 7.702943 9.836944 3.510697 6.868971 30 C 5.067928 8.779935 10.830064 2.596129 7.935771 31 C 6.472269 9.935694 12.011119 1.157693 9.264846 32 H 3.327987 4.937061 5.916050 10.937982 2.141586 33 H 3.008480 2.718534 4.206163 9.441013 2.157512 34 H 3.970277 3.301659 3.915421 11.023451 2.200257 35 H 2.739541 5.327525 7.091278 9.251124 2.806107 36 H 4.027289 5.484965 6.791281 11.008426 2.765080 37 H 3.217704 6.406601 7.851173 10.085472 3.493784 38 H 3.787319 2.055987 4.156654 9.706729 1.936221 39 H 5.211054 3.592986 4.925131 11.439169 2.720076 40 H 7.578510 5.772207 5.175249 15.037601 4.716122 41 H 7.525453 5.219543 5.625374 13.909764 4.717130 42 H 6.380248 3.225977 2.153127 13.024851 3.915779 43 H 3.357114 7.312653 8.653678 7.729465 5.767032 44 H 7.255874 2.101734 2.149595 12.312980 4.911032 45 H 4.091230 8.449803 10.113378 5.636344 7.096438 46 H 2.460362 5.891722 8.049157 5.655992 4.780310 47 H 5.841304 9.895501 11.743938 3.485312 8.892979 48 H 4.856581 7.845555 10.043590 3.488452 7.200748 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507032 2.880913 3.858388 2.488150 0.000000 16 C 3.170795 3.063853 1.393164 3.861009 4.489592 17 C 3.542055 3.664406 1.395382 3.579562 4.885484 18 C 3.669599 4.402625 5.874948 4.267584 2.215947 19 C 4.442732 4.372974 2.449243 4.874256 5.824134 20 C 4.716665 4.819877 2.436325 4.643599 6.140346 21 C 4.798554 2.529156 3.432010 6.006000 5.385182 22 C 3.914223 4.490122 6.155126 4.777221 2.434981 23 C 5.055255 5.077694 2.789881 5.174556 6.508718 24 C 4.936171 5.543199 7.011899 5.306599 3.583483 25 C 5.598204 3.471860 4.012539 6.514084 6.175621 26 C 6.157455 6.692743 8.310462 6.564321 4.720318 27 C 5.214999 5.784337 7.011202 5.353040 4.121107 28 C 7.350314 7.827073 9.413145 7.635952 5.970095 29 C 6.577814 7.063596 8.284028 6.618841 5.506842 30 C 7.530644 7.988506 9.401573 7.659499 6.298417 31 C 8.914323 9.324833 10.709421 8.971029 7.718789 32 H 1.095429 2.815027 2.635604 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178869 2.634328 34 H 2.720603 1.090055 2.898664 4.204881 3.016955 35 H 2.157481 4.159946 3.523217 1.090374 2.728725 36 H 2.170180 4.240169 2.699057 1.092432 3.442347 37 H 2.162926 4.697371 4.014273 1.092066 2.724394 38 H 3.225215 2.442731 2.695300 3.756876 3.746367 39 H 3.722610 3.918789 2.131554 3.558779 4.902926 40 H 5.163316 5.044052 3.425830 5.671121 6.474746 41 H 5.596466 5.740631 3.423493 5.335338 6.995428 42 H 4.941301 2.862468 3.749857 6.234150 5.516855 43 H 4.949646 5.348150 7.151092 5.826763 3.494799 44 H 6.458198 4.454804 4.800433 7.240783 7.035369 45 H 6.334826 6.870461 8.579535 6.860234 4.840761 46 H 4.564557 5.169182 6.155734 4.606641 3.715718 47 H 8.289907 8.739028 10.402949 8.606370 6.867290 48 H 7.048064 7.497465 8.533750 6.958083 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625050 6.766193 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395263 4.195142 6.845486 4.125614 4.815661 22 C 6.639815 7.243176 1.368150 7.994427 8.515095 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899688 7.743323 1.475005 9.248447 9.114733 25 C 4.528071 4.168434 7.366855 5.127892 4.802071 26 C 9.115719 9.104484 2.508686 10.478137 10.471448 27 C 8.083083 7.509226 2.482378 9.381945 8.883223 28 C 10.309382 10.096719 3.779164 11.663764 11.475749 29 C 9.405351 8.679559 3.761819 10.686184 10.041439 30 C 10.439415 9.907366 4.267072 11.758592 11.281673 31 C 11.792811 11.132539 5.705491 13.096806 12.495903 32 H 2.764083 3.831338 4.316128 3.979550 4.794494 33 H 4.122071 4.472018 3.633015 5.449175 5.724043 34 H 2.942731 4.213630 4.649271 4.232337 5.214210 35 H 4.573035 3.784618 4.058822 5.593228 4.949798 36 H 3.411233 2.946139 5.332216 4.186740 3.798862 37 H 4.591617 4.581281 4.295039 5.548304 5.534786 38 H 3.968099 2.869794 4.905280 5.021220 4.183398 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646200 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325605 4.698805 7.067331 3.990329 5.210512 43 H 7.553872 8.277743 2.212282 8.899493 9.537674 44 H 5.402877 4.689231 8.110842 5.874908 5.206812 45 H 9.241443 9.497650 2.735819 10.606288 10.838649 46 H 7.310400 6.540977 2.668080 8.565029 7.904677 47 H 11.247521 11.131481 4.656820 12.610485 12.508954 48 H 9.743486 8.762300 4.632232 10.969234 10.090126 21 22 23 24 25 21 C 0.000000 22 C 6.816181 0.000000 23 C 4.762110 8.816989 0.000000 24 C 7.901861 2.538138 9.764025 0.000000 25 C 2.088854 7.688346 5.225829 8.135796 0.000000 26 C 8.987681 3.027551 11.067963 1.400711 9.302628 27 C 8.057231 3.765480 9.706731 1.400391 7.941324 28 C 10.057441 4.409038 12.169334 2.421374 10.168847 29 C 9.233001 4.947559 10.940974 2.420740 8.936005 30 C 10.168151 5.206442 12.112117 2.792237 10.002158 31 C 11.427122 6.620813 13.389052 4.230673 11.116535 32 H 4.774398 4.233342 4.826706 5.696608 5.926567 33 H 3.249125 3.803902 6.104297 4.655704 3.886932 34 H 2.645452 4.416711 5.193218 5.935352 4.133626 35 H 6.318066 4.859670 5.718600 4.846710 6.505312 36 H 5.991695 5.799782 4.319027 6.367228 6.458168 37 H 6.878984 4.684598 5.937447 5.333836 7.534818 38 H 3.772114 5.614038 5.071896 5.602347 3.255207 39 H 4.692590 7.214052 3.374032 7.352008 4.258936 40 H 4.573317 8.508909 2.162246 9.975555 5.821596 41 H 5.656086 9.385068 2.140268 9.782902 5.322697 42 H 1.081180 6.835819 4.883555 8.238898 3.149780 43 H 7.533704 1.079755 9.785989 2.942349 8.472296 44 H 3.132770 8.540847 5.760220 8.750999 1.080327 45 H 9.139684 2.733135 11.313747 2.160954 9.677082 46 H 7.408313 4.024971 8.793178 2.145000 7.176544 47 H 10.934938 5.075457 13.165322 3.406412 11.108171 48 H 9.558167 5.889545 11.092591 3.405886 9.034363 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145215 8.076331 7.524014 8.389054 33 H 5.762484 4.920437 6.855402 6.162429 7.026984 34 H 6.969744 6.395022 8.198094 7.714339 8.525855 35 H 6.166426 4.641379 7.104266 5.823553 6.957306 36 H 7.644624 6.332829 8.698393 7.566158 8.664102 37 H 6.465097 5.533102 7.557124 6.773161 7.691341 38 H 6.942768 5.234907 7.799471 6.320836 7.528901 39 H 8.742882 6.938957 9.627172 8.017311 9.304919 40 H 11.146995 10.216027 12.381082 11.547094 12.564311 41 H 11.163824 9.421949 12.094900 10.501542 11.793958 42 H 9.254975 8.556963 10.405195 9.788126 10.647110 43 H 2.921796 4.302920 4.252735 5.302091 5.281051 44 H 9.923990 8.412342 10.688800 9.297070 10.401724 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350960 3.339252 0.000000 34 H 9.903384 2.571706 1.783319 0.000000 35 H 8.205771 3.061775 4.243984 4.689973 0.000000 36 H 9.947357 2.508140 4.738794 4.530842 1.778305 37 H 9.003863 2.491091 4.902688 4.834317 1.775048 38 H 8.707051 4.038076 2.552168 3.501183 3.437444 39 H 10.461385 4.281571 4.512044 4.671560 3.441014 40 H 13.929017 4.518518 6.127575 4.698461 6.482425 41 H 12.944381 5.766874 6.579905 6.222662 5.499206 42 H 11.953256 4.682252 3.641794 2.538197 6.704508 43 H 6.623933 5.170864 4.620522 5.178673 5.922191 44 H 11.427166 6.866349 4.775778 5.185238 7.120092 45 H 4.588472 6.831239 5.977718 6.980204 6.623176 46 H 4.604583 5.578317 4.409414 5.890608 3.798551 47 H 2.671783 8.954803 7.755336 9.041940 8.119779 48 H 2.672732 8.058499 6.643930 8.252391 6.052154 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793309 0.000000 39 H 3.060519 4.610968 2.410146 0.000000 40 H 5.014052 6.223892 5.995098 4.955109 0.000000 41 H 4.447167 6.218911 4.745803 2.505543 4.295544 42 H 6.216396 6.996432 4.582061 5.353154 4.200747 43 H 6.845472 5.663095 6.591567 8.268996 9.347221 44 H 7.142481 8.295392 3.773780 4.623089 6.596859 45 H 7.947880 6.665321 7.468879 9.248049 11.187228 46 H 5.510905 4.938946 4.308313 5.914410 9.450795 47 H 9.680896 8.464121 8.836017 10.687827 13.290760 48 H 7.818589 7.195816 6.408988 7.994757 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426697 7.484614 0.000000 44 H 5.529353 4.165667 9.327987 0.000000 45 H 11.601999 9.284561 2.275484 10.377751 0.000000 46 H 8.398299 7.975472 4.768201 7.616732 4.293026 47 H 13.148798 11.235989 4.712164 11.638211 2.464150 48 H 10.446135 10.204605 6.321614 9.280129 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619750 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2225609909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3499 806. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3359 1635. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000032 -0.000002998 -0.000001687 2 9 0.000000073 -0.000002294 -0.000000970 3 9 0.000000003 0.000001178 -0.000001090 4 8 -0.000000107 0.000001417 0.000000382 5 7 -0.000000048 -0.000001005 0.000002489 6 7 -0.000000044 -0.000000272 -0.000001018 7 7 -0.000000240 0.000000193 0.000003146 8 7 -0.000000349 -0.000001232 0.000004113 9 7 -0.000000092 0.000002675 0.000001167 10 6 0.000000028 -0.000000037 -0.000000009 11 6 0.000000154 -0.000000435 -0.000001633 12 6 -0.000000190 -0.000001427 0.000000986 13 6 0.000000052 0.000000319 -0.000000346 14 6 0.000000157 0.000001028 -0.000002823 15 6 0.000000228 -0.000001007 -0.000001598 16 6 0.000000122 -0.000000881 -0.000000688 17 6 -0.000000028 0.000001847 -0.000000304 18 6 0.000000024 -0.000001024 -0.000001004 19 6 -0.000000078 -0.000000606 -0.000001119 20 6 0.000000024 0.000002150 -0.000000458 21 6 -0.000000283 -0.000001876 0.000002970 22 6 0.000000106 -0.000002684 -0.000001236 23 6 0.000000192 0.000000943 -0.000000757 24 6 0.000000051 -0.000000308 -0.000000483 25 6 -0.000000095 0.000000078 0.000004462 26 6 0.000000034 -0.000001087 -0.000000621 27 6 -0.000000025 0.000001253 0.000000010 28 6 0.000000000 -0.000000309 -0.000000170 29 6 -0.000000036 0.000002027 0.000000370 30 6 -0.000000048 0.000001219 0.000000411 31 6 0.000000065 0.000001996 0.000000698 32 1 0.000000138 -0.000001371 -0.000002229 33 1 -0.000000118 -0.000001325 0.000001415 34 1 -0.000000042 -0.000002463 0.000000640 35 1 0.000000150 0.000001908 -0.000002300 36 1 0.000000180 0.000001452 -0.000002998 37 1 0.000000253 0.000000658 -0.000003945 38 1 -0.000000039 0.000001506 0.000001605 39 1 0.000000016 0.000002768 0.000000109 40 1 0.000000097 -0.000001566 -0.000001315 41 1 0.000000057 0.000003315 -0.000000288 42 1 -0.000000165 -0.000002993 0.000002523 43 1 0.000000085 -0.000003569 -0.000001205 44 1 -0.000000342 0.000000972 0.000005239 45 1 0.000000049 -0.000002280 -0.000001064 46 1 0.000000020 0.000001843 0.000000054 47 1 0.000000016 -0.000000914 -0.000000261 48 1 -0.000000039 0.000003220 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005239 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 0.000000227 RMS 0.000000052 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= -2.73D-12 DEPred=-2.91D-11 R= 9.37D-02 Trust test= 9.37D-02 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00278 0.00374 0.00583 0.00620 Eigenvalues --- 0.00881 0.01106 0.01228 0.01453 0.01519 Eigenvalues --- 0.01778 0.01889 0.01968 0.02095 0.02117 Eigenvalues --- 0.02148 0.02158 0.02184 0.02190 0.02200 Eigenvalues --- 0.02206 0.02214 0.02221 0.02239 0.02265 Eigenvalues --- 0.02273 0.02281 0.02315 0.02442 0.02503 Eigenvalues --- 0.02591 0.02725 0.03124 0.03449 0.04011 Eigenvalues --- 0.04874 0.05085 0.05274 0.05498 0.05575 Eigenvalues --- 0.05666 0.05749 0.05981 0.06673 0.06879 Eigenvalues --- 0.07624 0.08342 0.08469 0.09279 0.12631 Eigenvalues --- 0.14568 0.14644 0.15677 0.15966 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16052 0.16079 0.16113 0.16257 0.17259 Eigenvalues --- 0.17785 0.19415 0.21185 0.21755 0.22226 Eigenvalues --- 0.22443 0.22760 0.23478 0.24049 0.24135 Eigenvalues --- 0.24394 0.24763 0.24890 0.24970 0.25044 Eigenvalues --- 0.25341 0.25844 0.26304 0.27349 0.27679 Eigenvalues --- 0.28241 0.28697 0.29507 0.30722 0.31561 Eigenvalues --- 0.32551 0.32856 0.33836 0.34171 0.34477 Eigenvalues --- 0.34565 0.34576 0.34585 0.34872 0.35239 Eigenvalues --- 0.35464 0.35478 0.35510 0.35552 0.35636 Eigenvalues --- 0.35648 0.35726 0.35911 0.36158 0.36250 Eigenvalues --- 0.37254 0.39735 0.40507 0.42159 0.42555 Eigenvalues --- 0.43126 0.43509 0.44542 0.45884 0.46519 Eigenvalues --- 0.46706 0.46821 0.47476 0.47561 0.47720 Eigenvalues --- 0.48028 0.49208 0.49681 0.50504 0.52333 Eigenvalues --- 0.52916 0.53686 0.54619 0.56661 0.60908 Eigenvalues --- 0.63606 0.65688 1.29628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.55239029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75594 0.24406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 -0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 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D116 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.316834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570297 2.611272 2 9 0 -3.549742 -0.898610 1.750512 3 9 0 -6.946878 -0.979048 -1.466050 4 8 0 -0.786286 0.289486 -1.237568 5 7 0 -2.181891 2.002426 0.774036 6 7 0 1.563627 -1.046308 0.241181 7 7 0 -1.975607 2.737074 -0.338051 8 7 0 -3.800796 3.472936 0.762445 9 7 0 8.679461 0.813925 -1.719937 10 6 0 -1.504200 -0.187917 -0.127178 11 6 0 -0.870560 -1.549399 0.280152 12 6 0 -1.370796 0.828625 1.032149 13 6 0 -2.977451 -0.400217 -0.488848 14 6 0 -0.778640 -2.495179 -0.919889 15 6 0 0.492556 -1.364301 0.895619 16 6 0 -3.933675 -0.750492 0.461862 17 6 0 -3.426304 -0.253482 -1.801895 18 6 0 2.660455 -0.940686 1.072213 19 6 0 -5.271356 -0.950461 0.169956 20 6 0 -4.760417 -0.446066 -2.148550 21 6 0 -3.280103 2.444270 1.407474 22 6 0 2.403995 -1.186006 2.393532 23 6 0 -5.659033 -0.791081 -1.152010 24 6 0 3.964016 -0.574783 0.486993 25 6 0 -2.969846 3.607838 -0.299324 26 6 0 5.149481 -0.668241 1.227218 27 6 0 4.019606 -0.123451 -0.837508 28 6 0 6.364288 -0.309999 0.664860 29 6 0 5.230597 0.235733 -1.410062 30 6 0 6.406782 0.144759 -0.658320 31 6 0 7.665777 0.515512 -1.247025 32 1 0 -1.528070 -1.981989 1.042065 33 1 0 -0.323302 1.131716 1.105260 34 1 0 -1.695446 0.405595 1.982869 35 1 0 -0.109858 -2.072035 -1.669952 36 1 0 -1.764804 -2.646816 -1.364745 37 1 0 -0.385486 -3.463407 -0.602756 38 1 0 -1.011316 1.229681 -1.350467 39 1 0 -2.700294 0.009844 -2.562145 40 1 0 -5.980348 -1.217487 0.943281 41 1 0 -5.107038 -0.333131 -3.168525 42 1 0 -3.647012 1.993303 2.319042 43 1 0 3.081734 -1.154229 3.233490 44 1 0 -3.091965 4.364682 -1.060494 45 1 0 5.129106 -1.036098 2.247526 46 1 0 3.099799 -0.057623 -1.406864 47 1 0 7.281034 -0.385268 1.238734 48 1 0 5.272554 0.587522 -2.434793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970708 3.352690 6.050807 2.988048 0.000000 6 N 2.561569 5.333520 8.680314 3.081092 4.858767 7 N 5.886851 4.478637 6.308365 2.866060 1.348703 8 N 7.036967 4.488844 5.889328 4.818888 2.187096 9 N 9.348561 12.826933 15.730915 9.492528 11.207204 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124660 6.347926 2.385806 3.818241 12 C 3.567367 2.871792 6.371921 2.404982 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828512 14 C 3.955597 4.166423 6.375272 2.802737 5.006690 15 C 1.746355 4.157869 7.814798 2.986793 4.301430 16 C 5.213865 1.352761 3.584477 3.725007 3.277919 17 C 6.213848 3.612619 3.610218 2.753720 3.643227 18 C 2.536359 6.247271 9.937056 4.327636 5.674428 19 C 6.522559 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602762 21 C 5.811140 3.371235 5.781132 4.225927 1.342586 22 C 1.716544 5.995253 10.118203 5.053697 5.815429 23 C 7.468890 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626133 11.091682 5.127030 6.670575 25 C 7.006183 4.984594 6.182034 4.081630 2.085743 26 C 4.703887 8.717992 12.396458 6.498133 7.815807 27 C 4.970800 8.037023 11.017752 4.840161 6.750925 28 C 6.078688 9.990650 13.497242 7.423565 8.854174 29 C 6.288975 9.400548 12.238044 6.019595 7.926946 30 C 6.759038 10.296770 13.425186 7.217805 8.903251 31 C 8.193335 11.694991 14.690519 8.455089 10.162291 32 H 2.792828 2.400576 6.054751 3.302509 4.046588 33 H 3.272728 3.866328 7.412066 2.532301 2.078990 34 H 3.202505 2.278893 6.433492 3.348323 2.061013 35 H 4.394523 4.990922 6.926834 2.494251 5.183399 36 H 4.823689 3.993376 5.444778 3.097666 5.134568 37 H 3.897744 4.704101 7.068888 3.827248 5.915907 38 H 5.159533 4.537543 6.334251 0.973320 2.545760 39 H 6.413491 4.488413 4.495865 2.344383 3.920360 40 H 6.938325 2.580921 2.606896 5.831411 4.982445 41 H 8.317807 5.190555 2.588559 4.773379 5.436460 42 H 5.663622 2.948873 5.835316 4.871983 2.129250 43 H 2.453451 6.800077 11.076526 6.085741 6.612045 44 H 7.964299 5.984443 6.601536 4.685588 3.126338 45 H 4.431238 8.694155 12.634211 6.992490 8.053228 46 H 4.896683 7.408959 10.089016 3.905227 6.074239 47 H 6.782671 10.855006 14.494893 8.465756 9.770567 48 H 7.114452 9.877159 12.357472 6.183179 8.238160 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611935 10.915063 12.999592 0.000000 10 C 3.206880 2.970230 4.412214 10.356038 0.000000 11 C 2.485937 4.469580 5.834615 10.039351 1.555972 12 C 3.570972 2.425989 3.601392 10.420262 1.547642 13 C 4.644541 3.296820 4.152703 11.784453 1.531779 14 C 2.988900 5.398864 6.897976 10.052161 2.545247 15 C 1.294837 4.943181 6.469116 8.866297 2.533184 16 C 5.509676 4.078849 4.236195 12.895691 2.562384 17 C 5.449967 3.631912 4.538972 12.153009 2.550188 18 C 1.380146 6.083406 7.830950 6.863178 4.398812 19 C 6.836026 4.971715 4.698939 14.188378 3.855027 20 C 6.787093 4.600592 4.975272 13.505615 3.841294 21 C 6.083263 2.198704 1.321112 12.468757 3.526670 22 C 2.314811 6.483287 7.928784 7.765425 4.756484 23 C 7.360226 5.165078 5.029913 14.439217 4.321658 24 C 2.458583 6.850417 8.760834 5.388365 5.516181 25 C 6.519632 1.322211 1.355001 12.063601 4.072532 26 C 3.738122 8.050659 9.872832 4.831491 6.807096 27 C 2.836735 6.661429 8.755143 4.834419 5.569663 28 C 4.875244 8.935565 10.846614 3.508631 7.909192 29 C 4.221007 7.702940 9.836937 3.510697 6.868971 30 C 5.067929 8.779927 10.830050 2.596129 7.935768 31 C 6.472270 9.935686 12.011104 1.157693 9.264844 32 H 3.327987 4.937059 5.916052 10.937984 2.141586 33 H 3.008475 2.718535 4.206162 9.441000 2.157512 34 H 3.970271 3.301659 3.915420 11.023439 2.200257 35 H 2.739543 5.327523 7.091281 9.251130 2.806107 36 H 4.027291 5.484962 6.791285 11.008431 2.765080 37 H 3.217706 6.406599 7.851176 10.085481 3.493784 38 H 3.787321 2.055985 4.156656 9.706726 1.936221 39 H 5.211056 3.592985 4.925140 11.439174 2.720076 40 H 7.578509 5.772202 5.175251 15.037599 4.716122 41 H 7.525455 5.219540 5.625383 13.909770 4.717131 42 H 6.380243 3.225978 2.153127 13.024831 3.915784 43 H 3.357114 7.312649 8.653666 7.729464 5.767030 44 H 7.255874 2.101734 2.149595 12.312969 4.911032 45 H 4.091231 8.449792 10.113358 5.636344 7.096434 46 H 2.460361 5.891726 8.049159 5.655992 4.780311 47 H 5.841305 9.895488 11.743916 3.485312 8.892975 48 H 4.856581 7.845555 10.043586 3.488452 7.200748 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067480 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861012 4.489590 17 C 3.542054 3.664407 1.395382 3.579562 4.885484 18 C 3.669599 4.402618 5.874947 4.267587 2.215947 19 C 4.442733 4.372974 2.449243 4.874260 5.824133 20 C 4.716665 4.819878 2.436325 4.643600 6.140346 21 C 4.798556 2.529156 3.432016 6.006004 5.385179 22 C 3.914222 4.490116 6.155123 4.777223 2.434981 23 C 5.055255 5.077694 2.789881 5.174559 6.508717 24 C 4.936171 5.543191 7.011898 5.306603 3.583483 25 C 5.598204 3.471860 4.012540 6.514085 6.175620 26 C 6.157456 6.692732 8.310460 6.564327 4.720319 27 C 5.214999 5.784332 7.011203 5.353041 4.121107 28 C 7.350315 7.827061 9.413144 7.635959 5.970096 29 C 6.577814 7.063590 8.284029 6.618843 5.506842 30 C 7.530645 7.988497 9.401572 7.659503 6.298418 31 C 8.914324 9.324823 10.709421 8.971034 7.718790 32 H 1.095429 2.815028 2.635603 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634326 34 H 2.720603 1.090055 2.898665 4.204881 3.016951 35 H 2.157481 4.159945 3.523219 1.090374 2.728726 36 H 2.170180 4.240169 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724395 38 H 3.225215 2.442730 2.695299 3.756876 3.746368 39 H 3.722609 3.918790 2.131554 3.558777 4.902927 40 H 5.163317 5.044051 3.425830 5.671125 6.474744 41 H 5.596465 5.740631 3.423493 5.335339 6.995429 42 H 4.941305 2.862469 3.749866 6.234156 5.516852 43 H 4.949646 5.348143 7.151088 5.826766 3.494799 44 H 6.458198 4.454804 4.800432 7.240783 7.035369 45 H 6.334827 6.870448 8.579532 6.860241 4.840762 46 H 4.564556 5.169182 6.155737 4.606639 3.715717 47 H 8.289908 8.739015 10.402946 8.606378 6.867291 48 H 7.048064 7.497460 8.533751 6.958084 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395267 4.195150 6.845477 4.125620 4.815670 22 C 6.639810 7.243175 1.368150 7.994422 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248446 9.114735 25 C 4.528069 4.168437 7.366850 5.127890 4.802074 26 C 9.115714 9.104484 2.508686 10.478134 10.471449 27 C 8.083082 7.509229 2.482378 9.381945 8.883227 28 C 10.309378 10.096720 3.779164 11.663761 11.475751 29 C 9.405351 8.679563 3.761819 10.686184 10.041444 30 C 10.439413 9.907369 4.267072 11.758591 11.281676 31 C 11.792809 11.132542 5.705491 13.096806 12.495907 32 H 2.764083 3.831336 4.316128 3.979549 4.794492 33 H 4.122070 4.472018 3.633008 5.449174 5.724043 34 H 2.942732 4.213631 4.649262 4.232337 5.214211 35 H 4.573038 3.784621 4.058824 5.593232 4.949801 36 H 3.411237 2.946138 5.332218 4.186745 3.798862 37 H 4.591619 4.581280 4.295043 5.548307 5.534786 38 H 3.968098 2.869795 4.905280 5.021219 4.183398 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325614 4.698817 7.067320 3.990340 5.210525 43 H 7.553866 8.277742 2.212282 8.899488 9.537672 44 H 5.402874 4.689232 8.110839 5.874904 5.206812 45 H 9.241438 9.497649 2.735819 10.606284 10.838649 46 H 7.310401 6.540981 2.668080 8.565031 7.904682 47 H 11.247516 11.131482 4.656820 12.610481 12.508955 48 H 9.743487 8.762304 4.632232 10.969236 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762117 8.816986 0.000000 24 C 7.901849 2.538138 9.764025 0.000000 25 C 2.088854 7.688341 5.225829 8.135789 0.000000 26 C 8.987663 3.027550 11.067962 1.400711 9.302615 27 C 8.057225 3.765480 9.706734 1.400391 7.941322 28 C 10.057422 4.409038 12.169334 2.421374 10.168833 29 C 9.232993 4.947559 10.940977 2.420740 8.936001 30 C 10.168136 5.206442 12.112119 2.792238 10.002148 31 C 11.427106 6.620813 13.389054 4.230673 11.116524 32 H 4.774401 4.233342 4.826704 5.696608 5.926567 33 H 3.249123 3.803896 6.104297 4.655694 3.886931 34 H 2.645451 4.416701 5.193219 5.935343 4.133626 35 H 6.318070 4.859671 5.718605 4.846713 6.505314 36 H 5.991701 5.799784 4.319031 6.367231 6.458169 37 H 6.878988 4.684602 5.937449 5.333841 7.534819 38 H 3.772116 5.614037 5.071896 5.602346 3.255207 39 H 4.692598 7.214052 3.374032 7.352011 4.258941 40 H 4.573321 8.508903 2.162246 9.975553 5.821593 41 H 5.656095 9.385067 2.140269 9.782905 5.322700 42 H 1.081180 6.835806 4.883567 8.238884 3.149780 43 H 7.533691 1.079755 9.785985 2.942349 8.472289 44 H 3.132769 8.540843 5.760218 8.750994 1.080327 45 H 9.139663 2.733134 11.313745 2.160954 9.677067 46 H 7.408314 4.024972 8.793182 2.145000 7.176548 47 H 10.934916 5.075456 13.165321 3.406412 11.108154 48 H 9.558162 5.889546 11.092595 3.405886 9.034362 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808076 6.145214 8.076332 7.524014 8.389055 33 H 5.762470 4.920431 6.855388 6.162420 7.026972 34 H 6.969731 6.395016 8.198081 7.714331 8.525844 35 H 6.166432 4.641380 7.104272 5.823556 6.957311 36 H 7.644629 6.332830 8.698398 7.566160 8.664107 37 H 6.465107 5.533104 7.557134 6.773165 7.691349 38 H 6.942765 5.234908 7.799467 6.320836 7.528898 39 H 8.742885 6.938962 9.627175 8.017316 9.304923 40 H 11.146990 10.216027 12.381078 11.547093 12.564308 41 H 11.163827 9.421954 12.094903 10.501547 11.793963 42 H 9.254954 8.556955 10.405174 9.788116 10.647093 43 H 2.921795 4.302921 4.252733 5.302091 5.281050 44 H 9.923979 8.412342 10.688788 9.297067 10.401716 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350948 3.339254 0.000000 34 H 9.903372 2.571708 1.783319 0.000000 35 H 8.205776 3.061775 4.243981 4.689972 0.000000 36 H 9.947363 2.508141 4.738792 4.530843 1.778305 37 H 9.003871 2.491091 4.902687 4.834318 1.775048 38 H 8.707048 4.038076 2.552167 3.501182 3.437444 39 H 10.461389 4.281569 4.512044 4.671561 3.441015 40 H 13.929015 4.518518 6.127574 4.698460 6.482429 41 H 12.944387 5.766871 6.579905 6.222663 5.499210 42 H 11.953237 4.682257 3.641792 2.538196 6.704514 43 H 6.623933 5.170863 4.620517 5.178663 5.922193 44 H 11.427157 6.866349 4.775778 5.185238 7.120093 45 H 4.588472 6.831240 5.977704 6.980189 6.623183 46 H 4.604583 5.578316 4.409412 5.890606 3.798549 47 H 2.671783 8.954804 7.755320 9.041924 8.119786 48 H 2.672732 8.058499 6.643924 8.252385 6.052155 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060515 4.610967 2.410147 0.000000 40 H 5.014058 6.223895 5.995097 4.955109 0.000000 41 H 4.447166 6.218911 4.745804 2.505543 4.295545 42 H 6.216406 6.996438 4.582064 5.353164 4.200756 43 H 6.845473 5.663100 6.591566 8.268996 9.347214 44 H 7.142481 8.295392 3.773780 4.623092 6.596854 45 H 7.947887 6.665333 7.468875 9.248051 11.187222 46 H 5.510903 4.938944 4.308318 5.914415 9.450796 47 H 9.680903 8.464133 8.836012 10.687830 13.290754 48 H 7.818589 7.195818 6.408990 7.994763 11.886852 41 42 43 44 45 41 H 0.000000 42 H 6.136560 0.000000 43 H 10.426696 7.484597 0.000000 44 H 5.529355 4.165667 9.327981 0.000000 45 H 11.602001 9.284538 2.275480 10.377737 0.000000 46 H 8.398305 7.975471 4.768203 7.616738 4.293026 47 H 13.148802 11.235963 4.712162 11.638195 2.464150 48 H 10.446142 10.204598 6.321615 9.280129 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228039101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3190 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3078 375. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000002997 -0.000001681 2 9 0.000000040 -0.000002326 -0.000000954 3 9 0.000000055 0.000001178 -0.000001081 4 8 -0.000000042 0.000001335 0.000000422 5 7 -0.000000028 -0.000001114 0.000002657 6 7 0.000000039 -0.000000180 -0.000001154 7 7 -0.000000146 0.000000391 0.000003405 8 7 -0.000000222 -0.000001158 0.000004210 9 7 -0.000000038 0.000002629 0.000001111 10 6 -0.000000010 0.000000007 -0.000000065 11 6 0.000000145 -0.000000492 -0.000001675 12 6 -0.000000151 -0.000001376 0.000001036 13 6 0.000000069 0.000000326 -0.000000368 14 6 0.000000186 0.000001044 -0.000002788 15 6 0.000000093 -0.000001046 -0.000001516 16 6 0.000000031 -0.000000854 -0.000000769 17 6 0.000000004 0.000001854 -0.000000220 18 6 0.000000035 -0.000001099 -0.000000979 19 6 0.000000034 -0.000000621 -0.000001042 20 6 0.000000029 0.000002153 -0.000000424 21 6 -0.000000351 -0.000001970 0.000002802 22 6 0.000000045 -0.000002657 -0.000001201 23 6 0.000000110 0.000000908 -0.000000802 24 6 0.000000028 -0.000000259 -0.000000516 25 6 -0.000000394 0.000000066 0.000004205 26 6 0.000000073 -0.000001120 -0.000000592 27 6 0.000000016 0.000001305 0.000000007 28 6 0.000000080 -0.000000270 -0.000000324 29 6 0.000000075 0.000002035 0.000000440 30 6 0.000000006 0.000001216 0.000000348 31 6 -0.000000187 0.000001976 0.000000863 32 1 0.000000153 -0.000001366 -0.000002230 33 1 -0.000000092 -0.000001341 0.000001434 34 1 -0.000000033 -0.000002459 0.000000603 35 1 0.000000155 0.000001919 -0.000002316 36 1 0.000000193 0.000001459 -0.000002990 37 1 0.000000250 0.000000655 -0.000003936 38 1 -0.000000067 0.000001491 0.000001575 39 1 0.000000009 0.000002786 0.000000113 40 1 0.000000085 -0.000001573 -0.000001346 41 1 0.000000040 0.000003317 -0.000000297 42 1 -0.000000139 -0.000003009 0.000002428 43 1 0.000000071 -0.000003580 -0.000001213 44 1 -0.000000313 0.000001000 0.000005234 45 1 0.000000041 -0.000002307 -0.000001068 46 1 -0.000000011 0.000001856 0.000000066 47 1 -0.000000016 -0.000000946 -0.000000291 48 1 -0.000000049 0.000003215 0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 88 DE= -5.00D-12 DEPred=-5.32D-12 R= 9.41D-01 Trust test= 9.41D-01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00193 0.00293 0.00374 0.00588 0.00598 Eigenvalues --- 0.00877 0.01106 0.01216 0.01458 0.01519 Eigenvalues --- 0.01781 0.01890 0.01968 0.02094 0.02117 Eigenvalues --- 0.02149 0.02158 0.02183 0.02189 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02314 0.02441 0.02503 Eigenvalues --- 0.02604 0.02725 0.03097 0.03461 0.04005 Eigenvalues --- 0.04880 0.05049 0.05260 0.05502 0.05577 Eigenvalues --- 0.05674 0.05747 0.05975 0.06647 0.06861 Eigenvalues --- 0.07619 0.08341 0.08462 0.09284 0.12615 Eigenvalues --- 0.14526 0.14647 0.15677 0.15963 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16048 0.16080 0.16106 0.16254 0.17250 Eigenvalues --- 0.17788 0.19378 0.21177 0.21801 0.22249 Eigenvalues --- 0.22455 0.22737 0.23479 0.24064 0.24130 Eigenvalues --- 0.24377 0.24765 0.24884 0.24971 0.25049 Eigenvalues --- 0.25288 0.25837 0.26274 0.27357 0.27622 Eigenvalues --- 0.28402 0.28700 0.29509 0.30636 0.31542 Eigenvalues --- 0.32547 0.32836 0.33936 0.34168 0.34472 Eigenvalues --- 0.34562 0.34568 0.34583 0.34889 0.35234 Eigenvalues --- 0.35432 0.35477 0.35511 0.35546 0.35630 Eigenvalues --- 0.35642 0.35726 0.35919 0.36151 0.36265 Eigenvalues --- 0.37236 0.39756 0.40514 0.42156 0.42542 Eigenvalues --- 0.43129 0.43496 0.44566 0.45796 0.46481 Eigenvalues --- 0.46641 0.46825 0.47494 0.47572 0.47749 Eigenvalues --- 0.47998 0.48891 0.49741 0.50824 0.52259 Eigenvalues --- 0.52901 0.53683 0.54626 0.56664 0.60968 Eigenvalues --- 0.63506 0.65613 1.29552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.95815694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93089787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 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1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 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2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 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-0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000022 0.000004 NO Predicted change in Energy=-1.303825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570282 2.611282 2 9 0 -3.549746 -0.898617 1.750513 3 9 0 -6.946873 -0.979052 -1.466058 4 8 0 -0.786283 0.289485 -1.237559 5 7 0 -2.181896 2.002429 0.774035 6 7 0 1.563628 -1.046306 0.241186 7 7 0 -1.975595 2.737082 -0.338046 8 7 0 -3.800813 3.472925 0.762413 9 7 0 8.679460 0.813918 -1.719949 10 6 0 -1.504199 -0.187917 -0.127170 11 6 0 -0.870559 -1.549396 0.280165 12 6 0 -1.370802 0.828629 1.032156 13 6 0 -2.977450 -0.400218 -0.488844 14 6 0 -0.778640 -2.495180 -0.919874 15 6 0 0.492558 -1.364295 0.895628 16 6 0 -3.933675 -0.750497 0.461863 17 6 0 -3.426300 -0.253480 -1.801892 18 6 0 2.660458 -0.940682 1.072216 19 6 0 -5.271356 -0.950468 0.169952 20 6 0 -4.760412 -0.446064 -2.148551 21 6 0 -3.280126 2.444261 1.407449 22 6 0 2.404001 -1.185994 2.393536 23 6 0 -5.659029 -0.791084 -1.152014 24 6 0 3.964018 -0.574782 0.486993 25 6 0 -2.969843 3.607837 -0.299339 26 6 0 5.149489 -0.668276 1.227203 27 6 0 4.019600 -0.123416 -0.837498 28 6 0 6.364295 -0.310036 0.664842 29 6 0 5.230591 0.235766 -1.410054 30 6 0 6.406783 0.144756 -0.658326 31 6 0 7.665776 0.515507 -1.247033 32 1 0 -1.528067 -1.981984 1.042080 33 1 0 -0.323309 1.131720 1.105272 34 1 0 -1.695458 0.405601 1.982875 35 1 0 -0.109859 -2.072038 -1.669939 36 1 0 -1.764804 -2.646819 -1.364727 37 1 0 -0.385484 -3.463407 -0.602738 38 1 0 -1.011308 1.229681 -1.350457 39 1 0 -2.700288 0.009849 -2.562139 40 1 0 -5.980349 -1.217497 0.943275 41 1 0 -5.107030 -0.333127 -3.168526 42 1 0 -3.647050 1.993289 2.319009 43 1 0 3.081742 -1.154210 3.233492 44 1 0 -3.091951 4.364683 -1.060508 45 1 0 5.129119 -1.036163 2.247500 46 1 0 3.099789 -0.057561 -1.406844 47 1 0 7.281047 -0.385334 1.238705 48 1 0 5.272542 0.587581 -2.434777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431602 0.000000 3 F 8.726002 4.679025 0.000000 4 O 4.540696 4.239916 6.293987 0.000000 5 N 4.970710 3.352699 6.050806 2.988046 0.000000 6 N 2.561569 5.333523 8.680313 3.081088 4.858771 7 N 5.886846 4.478654 6.308381 2.866063 1.348703 8 N 7.036974 4.488848 5.889302 4.818876 2.187096 9 N 9.348559 12.826939 15.730909 9.492524 11.207210 10 C 3.803959 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347927 2.385806 3.818242 12 C 3.567368 2.871796 6.371919 2.404983 1.449933 13 C 4.983811 2.364455 4.128718 2.416087 2.828512 14 C 3.955598 4.166414 6.375270 2.802739 5.006690 15 C 1.746355 4.157872 7.814800 2.986789 4.301432 16 C 5.213871 1.352761 3.584477 3.725007 3.277924 17 C 6.213851 3.612620 3.610218 2.753720 3.643221 18 C 2.536359 6.247278 9.937057 4.327631 5.674434 19 C 6.522567 2.337691 2.341945 4.861527 4.316164 20 C 7.364255 4.107702 2.351698 4.143023 4.602757 21 C 5.811150 3.371234 5.781103 4.225917 1.342587 22 C 1.716544 5.995261 10.118208 5.053691 5.815434 23 C 7.468896 3.589610 1.338842 4.991854 4.858378 24 C 3.982971 7.626139 11.091681 5.127026 6.670582 25 C 7.006182 4.984607 6.182035 4.081623 2.085744 26 C 4.703887 8.718004 12.396459 6.498134 7.815832 27 C 4.970798 8.037023 11.017747 4.840150 6.750912 28 C 6.078688 9.990661 13.497241 7.423565 8.854196 29 C 6.288973 9.400549 12.238037 6.019586 7.926935 30 C 6.759036 10.296776 13.425181 7.217801 8.903258 31 C 8.193333 11.694997 14.690514 8.455086 10.162298 32 H 2.792829 2.400572 6.054757 3.302509 4.046589 33 H 3.272722 3.866329 7.412065 2.532304 2.078990 34 H 3.202514 2.278894 6.433487 3.348324 2.061013 35 H 4.394524 4.990915 6.926828 2.494252 5.183399 36 H 4.823690 3.993363 5.444774 3.097670 5.134567 37 H 3.897745 4.704093 7.068887 3.827249 5.915907 38 H 5.159524 4.537547 6.334256 0.973320 2.545756 39 H 6.413492 4.488413 4.495865 2.344382 3.920352 40 H 6.938334 2.580921 2.606896 5.831411 4.982450 41 H 8.317812 5.190555 2.588559 4.773378 5.436453 42 H 5.663640 2.948860 5.835269 4.871971 2.129250 43 H 2.453452 6.800087 11.076533 6.085735 6.612049 44 H 7.964296 5.984458 6.601545 4.685583 3.126339 45 H 4.431238 8.694171 12.634214 6.992493 8.053265 46 H 4.896681 7.408954 10.089008 3.905209 6.074207 47 H 6.782671 10.855020 14.494894 8.465758 9.770599 48 H 7.114450 9.877156 12.357462 6.183167 8.238138 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611935 10.915054 12.999602 0.000000 10 C 3.206880 2.970236 4.412205 10.356039 0.000000 11 C 2.485937 4.469584 5.834609 10.039351 1.555972 12 C 3.570979 2.425989 3.601391 10.420272 1.547642 13 C 4.644541 3.296833 4.152687 11.784451 1.531779 14 C 2.988899 5.398870 6.897964 10.052159 2.545247 15 C 1.294837 4.943179 6.469117 8.866297 2.533184 16 C 5.509677 4.078866 4.236187 12.895692 2.562384 17 C 5.449965 3.631921 4.538944 12.153002 2.550188 18 C 1.380146 6.083401 7.830960 6.863177 4.398812 19 C 6.836026 4.971732 4.698926 14.188377 3.855027 20 C 6.787091 4.600604 4.975240 13.505607 3.841294 21 C 6.083270 2.198704 1.321112 12.468774 3.526660 22 C 2.314811 6.483280 7.928796 7.765423 4.756485 23 C 7.360225 5.165093 5.029888 14.439212 4.321658 24 C 2.458583 6.850411 8.760844 5.388364 5.516182 25 C 6.519630 1.322211 1.355001 12.063597 4.072530 26 C 3.738119 8.050670 9.872866 4.831490 6.807102 27 C 2.836739 6.661401 8.755128 4.834419 5.569658 28 C 4.875242 8.935573 10.846647 3.508631 7.909197 29 C 4.221010 7.702915 9.836924 3.510696 6.868967 30 C 5.067929 8.779919 10.830061 2.596129 7.935769 31 C 6.472269 9.935677 12.011114 1.157693 9.264845 32 H 3.327987 4.937065 5.916048 10.937983 2.141586 33 H 3.008483 2.718530 4.206166 9.441012 2.157512 34 H 3.970283 3.301659 3.915422 11.023454 2.200257 35 H 2.739541 5.327527 7.091269 9.251128 2.806106 36 H 4.027289 5.484970 6.791269 11.008430 2.765080 37 H 3.217704 6.406604 7.851166 10.085478 3.493784 38 H 3.787313 2.055986 4.156645 9.706718 1.936222 39 H 5.211053 3.592989 4.925108 11.439164 2.720076 40 H 7.578511 5.772221 5.175243 15.037600 4.716122 41 H 7.525453 5.219549 5.625346 13.909759 4.717131 42 H 6.380254 3.225978 2.153127 13.024859 3.915770 43 H 3.357114 7.312640 8.653680 7.729460 5.767030 44 H 7.255868 2.101734 2.149595 12.312957 4.911032 45 H 4.091226 8.449816 10.113410 5.636344 7.096442 46 H 2.460368 5.891679 8.049120 5.655991 4.780300 47 H 5.841302 9.895506 11.743962 3.485312 8.892982 48 H 4.856585 7.845516 10.043556 3.488452 7.200741 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507031 2.880914 3.858388 2.488150 0.000000 16 C 3.170795 3.063853 1.393164 3.861006 4.489592 17 C 3.542057 3.664404 1.395382 3.579564 4.885485 18 C 3.669599 4.402626 5.874948 4.267585 2.215947 19 C 4.442733 4.372973 2.449243 4.874254 5.824136 20 C 4.716668 4.819875 2.436325 4.643601 6.140347 21 C 4.798550 2.529156 3.431997 6.005992 5.385183 22 C 3.914223 4.490122 6.155126 4.777223 2.434981 23 C 5.055257 5.077692 2.789881 5.174556 6.508719 24 C 4.936171 5.543200 7.011898 5.306600 3.583483 25 C 5.598203 3.471859 4.012540 6.514081 6.175618 26 C 6.157453 6.692754 8.310464 6.564314 4.720317 27 C 5.215002 5.784327 7.011198 5.353051 4.121109 28 C 7.350313 7.827081 9.413146 7.635948 5.970094 29 C 6.577817 7.063588 8.284023 6.618852 5.506843 30 C 7.530645 7.988506 9.401571 7.659502 6.298417 31 C 8.914324 9.324832 10.709419 8.971033 7.718790 32 H 1.095429 2.815027 2.635607 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178870 2.634327 34 H 2.720605 1.090055 2.898662 4.204882 3.016960 35 H 2.157481 4.159947 3.523215 1.090374 2.728725 36 H 2.170180 4.240168 2.699055 1.092432 3.442347 37 H 2.162927 4.697372 4.014272 1.092066 2.724395 38 H 3.225214 2.442728 2.695303 3.756878 3.746361 39 H 3.722613 3.918787 2.131554 3.558784 4.902927 40 H 5.163316 5.044051 3.425830 5.671118 6.474747 41 H 5.596469 5.740628 3.423493 5.335342 6.995430 42 H 4.941296 2.862469 3.749837 6.234139 5.516859 43 H 4.949646 5.348147 7.151091 5.826766 3.494799 44 H 6.458198 4.454804 4.800437 7.240781 7.035365 45 H 6.334820 6.870479 8.579538 6.860219 4.840757 46 H 4.564563 5.169162 6.155727 4.606662 3.715721 47 H 8.289904 8.739042 10.402951 8.606361 6.867288 48 H 7.048068 7.497450 8.533743 6.958100 6.144076 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625050 6.766192 0.000000 19 C 1.383686 2.788941 7.982972 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395253 4.195121 6.845491 4.125600 4.815637 22 C 6.639816 7.243176 1.368150 7.994429 8.515096 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899688 7.743321 1.475005 9.248447 9.114732 25 C 4.528077 4.168428 7.366849 5.127898 4.802066 26 C 9.115721 9.104483 2.508685 10.478139 10.471448 27 C 8.083079 7.509221 2.482378 9.381942 8.883219 28 C 10.309384 10.096718 3.779164 11.663766 11.475748 29 C 9.405348 8.679554 3.761819 10.686181 10.041435 30 C 10.439414 9.907363 4.267072 11.758591 11.281670 31 C 11.792810 11.132536 5.705490 13.096805 12.495899 32 H 2.764084 3.831342 4.316128 3.979553 4.794499 33 H 4.122071 4.472017 3.633016 5.449174 5.724042 34 H 2.942730 4.213628 4.649277 4.232334 5.214207 35 H 4.573032 3.784619 4.058822 5.593225 4.949798 36 H 3.411227 2.946142 5.332217 4.186736 3.798864 37 H 4.591614 4.581283 4.295040 5.548302 5.534789 38 H 3.968102 2.869799 4.905271 5.021224 4.183402 39 H 3.353201 1.083702 6.545964 3.872585 2.150121 40 H 2.153769 3.871490 8.646201 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325584 4.698779 7.067342 3.990302 5.210480 43 H 7.553873 8.277742 2.212282 8.899496 9.537675 44 H 5.402887 4.689229 8.110833 5.874918 5.206812 45 H 9.241447 9.497650 2.735818 10.606292 10.838649 46 H 7.310393 6.540970 2.668080 8.565024 7.904671 47 H 11.247525 11.131481 4.656820 12.610488 12.508953 48 H 9.743481 8.762293 4.632232 10.969229 10.090120 21 22 23 24 25 21 C 0.000000 22 C 6.816187 0.000000 23 C 4.762089 8.816991 0.000000 24 C 7.901866 2.538138 9.764024 0.000000 25 C 2.088854 7.688341 5.225829 8.135788 0.000000 26 C 8.987701 3.027552 11.067963 1.400711 9.302635 27 C 8.057218 3.765477 9.706728 1.400391 7.941296 28 C 10.057458 4.409038 12.169334 2.421374 10.168850 29 C 9.232989 4.947556 10.940971 2.420740 8.935976 30 C 10.168153 5.206440 12.112115 2.792237 10.002145 31 C 11.427123 6.620811 13.389049 4.230672 11.116520 32 H 4.774395 4.233343 4.826710 5.696608 5.926569 33 H 3.249129 3.803898 6.104296 4.655705 3.886931 34 H 2.645453 4.416715 5.193215 5.935358 4.133627 35 H 6.318058 4.859671 5.718599 4.846711 6.505308 36 H 5.991683 5.799783 4.319027 6.367229 6.458165 37 H 6.878978 4.684602 5.937448 5.333838 7.534816 38 H 3.772105 5.614027 5.071901 5.602337 3.255201 39 H 4.692569 7.214050 3.374032 7.352005 4.258925 40 H 4.573306 8.508911 2.162246 9.975556 5.821604 41 H 5.656060 9.385068 2.140269 9.782900 5.322688 42 H 1.081180 6.835833 4.883522 8.238910 3.149780 43 H 7.533710 1.079755 9.785990 2.942348 8.472288 44 H 3.132769 8.540838 5.760226 8.750987 1.080327 45 H 9.139717 2.733139 11.313748 2.160954 9.677102 46 H 7.408284 4.024968 8.793173 2.145000 7.176500 47 H 10.934964 5.075458 13.165323 3.406411 11.108183 48 H 9.558143 5.889542 11.092585 3.405886 9.034321 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456614 1.438436 32 H 6.808072 6.145218 8.076329 7.524017 8.389055 33 H 5.762496 4.920425 6.855413 6.162419 7.026984 34 H 6.969759 6.395018 8.198107 7.714335 8.525859 35 H 6.166418 4.641392 7.104261 5.823565 6.957310 36 H 7.644617 6.332840 8.698388 7.566168 8.664105 37 H 6.465087 5.533120 7.557117 6.773178 7.691347 38 H 6.942765 5.234887 7.799467 6.320817 7.528890 39 H 8.742880 6.938951 9.627170 8.017306 9.304915 40 H 11.146997 10.216025 12.381084 11.547091 12.564310 41 H 11.163823 9.421945 12.094897 10.501537 11.793954 42 H 9.255002 8.556957 10.405220 9.788121 10.647119 43 H 2.921798 4.302915 4.252734 5.302085 5.281047 44 H 9.923993 8.412309 10.688799 9.297035 10.401705 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350960 3.339250 0.000000 34 H 9.903387 2.571707 1.783319 0.000000 35 H 8.205775 3.061775 4.243987 4.689975 0.000000 36 H 9.947361 2.508141 4.738794 4.530841 1.778305 37 H 9.003869 2.491091 4.902689 4.834319 1.775048 38 H 8.707039 4.038077 2.552165 3.501181 3.437445 39 H 10.461380 4.281576 4.512043 4.671558 3.441017 40 H 13.929016 4.518520 6.127575 4.698458 6.482421 41 H 12.944377 5.766880 6.579903 6.222658 5.499208 42 H 11.953264 4.682247 3.641801 2.538199 6.704499 43 H 6.623929 5.170865 4.620516 5.178677 5.922193 44 H 11.427145 6.866352 4.775776 5.185239 7.120088 45 H 4.588472 6.831233 5.977740 6.980226 6.623161 46 H 4.604583 5.578322 4.409390 5.890595 3.798576 47 H 2.671783 8.954800 7.755351 9.041958 8.119770 48 H 2.672732 8.058504 6.643913 8.252381 6.052173 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949078 4.793309 0.000000 39 H 3.060525 4.610974 2.410149 0.000000 40 H 5.014047 6.223889 5.995102 4.955109 0.000000 41 H 4.447172 6.218916 4.745807 2.505543 4.295545 42 H 6.216379 6.996424 4.582052 5.353129 4.200723 43 H 6.845474 5.663101 6.591555 8.268993 9.347224 44 H 7.142481 8.295391 3.773775 4.623080 6.596872 45 H 7.947866 6.665299 7.468882 9.248048 11.187232 46 H 5.510925 4.938977 4.308283 5.914402 9.450790 47 H 9.680887 8.464108 8.836016 10.687826 13.290763 48 H 7.818605 7.195841 6.408964 7.994750 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136513 0.000000 43 H 10.426697 7.484629 0.000000 44 H 5.529349 4.165666 9.327975 0.000000 45 H 11.601998 9.284602 2.275493 10.377767 0.000000 46 H 8.398294 7.975450 4.768195 7.616682 4.293026 47 H 13.148797 11.236022 4.712166 11.638218 2.464151 48 H 10.446129 10.204588 6.321607 9.280079 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229727123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2305 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 767. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000095 -0.000003045 -0.000001656 2 9 0.000000086 -0.000002312 -0.000000908 3 9 0.000000123 0.000001190 -0.000001044 4 8 -0.000000019 0.000001411 0.000000512 5 7 -0.000000170 -0.000001003 0.000002453 6 7 0.000000119 -0.000000182 -0.000001066 7 7 -0.000000295 0.000000071 0.000002889 8 7 -0.000000224 -0.000001307 0.000004227 9 7 -0.000000056 0.000002666 0.000001147 10 6 0.000000052 -0.000000035 -0.000000172 11 6 0.000000091 -0.000000389 -0.000001741 12 6 -0.000000087 -0.000001460 0.000001038 13 6 0.000000125 0.000000404 -0.000000317 14 6 0.000000201 0.000001025 -0.000002810 15 6 0.000000109 -0.000001031 -0.000001502 16 6 -0.000000008 -0.000000915 -0.000000742 17 6 -0.000000058 0.000001847 -0.000000264 18 6 0.000000058 -0.000001044 -0.000001034 19 6 -0.000000006 -0.000000595 -0.000001068 20 6 0.000000048 0.000002134 -0.000000377 21 6 -0.000000317 -0.000001697 0.000003129 22 6 0.000000071 -0.000002649 -0.000001293 23 6 0.000000048 0.000000929 -0.000000913 24 6 0.000000043 -0.000000313 -0.000000532 25 6 -0.000000149 0.000000141 0.000004537 26 6 -0.000000126 -0.000001035 -0.000000628 27 6 -0.000000059 0.000001117 0.000000148 28 6 -0.000000006 -0.000000359 0.000000069 29 6 -0.000000229 0.000001992 0.000000267 30 6 -0.000000152 0.000001201 0.000000400 31 6 0.000000362 0.000002089 0.000000589 32 1 0.000000103 -0.000001371 -0.000002209 33 1 -0.000000111 -0.000001295 0.000001420 34 1 -0.000000066 -0.000002502 0.000000640 35 1 0.000000143 0.000001923 -0.000002291 36 1 0.000000181 0.000001444 -0.000002995 37 1 0.000000258 0.000000654 -0.000003934 38 1 -0.000000084 0.000001504 0.000001564 39 1 0.000000000 0.000002744 0.000000114 40 1 0.000000078 -0.000001562 -0.000001348 41 1 0.000000050 0.000003305 -0.000000273 42 1 -0.000000121 -0.000003002 0.000002459 43 1 0.000000039 -0.000003591 -0.000001200 44 1 -0.000000313 0.000000958 0.000005201 45 1 0.000000062 -0.000002191 -0.000001073 46 1 0.000000028 0.000001806 0.000000063 47 1 0.000000067 -0.000000855 -0.000000269 48 1 0.000000015 0.000003185 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005201 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000121 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 89 DE= 2.96D-11 DEPred=-1.30D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00002 0.00344 0.00480 0.00687 0.00786 Eigenvalues --- 0.00932 0.01116 0.01234 0.01467 0.01527 Eigenvalues --- 0.01792 0.01894 0.01967 0.02095 0.02120 Eigenvalues --- 0.02149 0.02158 0.02188 0.02193 0.02201 Eigenvalues --- 0.02207 0.02215 0.02225 0.02239 0.02268 Eigenvalues --- 0.02273 0.02281 0.02314 0.02456 0.02505 Eigenvalues --- 0.02599 0.02746 0.03189 0.03480 0.04011 Eigenvalues --- 0.04873 0.05081 0.05272 0.05534 0.05640 Eigenvalues --- 0.05749 0.05921 0.06627 0.06803 0.07030 Eigenvalues --- 0.07882 0.08380 0.08849 0.09330 0.12761 Eigenvalues --- 0.14659 0.15498 0.15911 0.15963 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16014 0.16022 Eigenvalues --- 0.16064 0.16087 0.16136 0.16286 0.17438 Eigenvalues --- 0.18221 0.19603 0.21357 0.22104 0.22339 Eigenvalues --- 0.22640 0.23109 0.23601 0.24018 0.24197 Eigenvalues --- 0.24381 0.24802 0.24931 0.25030 0.25255 Eigenvalues --- 0.25504 0.25846 0.26249 0.27678 0.28258 Eigenvalues --- 0.28651 0.29375 0.30853 0.31546 0.31662 Eigenvalues --- 0.32981 0.33871 0.34133 0.34328 0.34553 Eigenvalues --- 0.34566 0.34582 0.34853 0.35194 0.35398 Eigenvalues --- 0.35483 0.35508 0.35528 0.35624 0.35639 Eigenvalues --- 0.35703 0.35919 0.36001 0.36231 0.36761 Eigenvalues --- 0.37364 0.39979 0.41539 0.42392 0.42598 Eigenvalues --- 0.43147 0.44230 0.45915 0.46506 0.46589 Eigenvalues --- 0.46725 0.47104 0.47545 0.47643 0.47971 Eigenvalues --- 0.49005 0.49783 0.50130 0.52166 0.52933 Eigenvalues --- 0.53555 0.54424 0.56613 0.59698 0.61301 Eigenvalues --- 0.65893 0.88301 1.29969 Eigenvalue 1 is 2.35D-05 Eigenvector: D92 D91 D90 D89 D65 1 0.43619 0.42956 0.42143 0.41480 -0.16777 D63 D67 D66 D64 D68 1 -0.16767 -0.16350 -0.14240 -0.14230 -0.13812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.36477959D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18152 0.81848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 -0.00000 0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 0.00000 -0.00000 1.79216 A8 1.79098 0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 0.00000 -0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 -0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 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1.98866 0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 -0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 -0.00000 0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 0.00000 2.25023 A60 2.06730 -0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 0.00000 -0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 -0.00000 0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 -0.00000 0.00000 2.00261 A67 2.12438 -0.00000 -0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A71 2.07810 -0.00000 -0.00000 0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 -0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 -0.00000 0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 -0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 -0.00000 -0.00000 0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13368 D3 -0.00669 -0.00000 -0.00000 0.00000 0.00000 -0.00669 D4 3.12562 -0.00000 0.00000 0.00000 0.00000 3.12562 D5 -2.88316 0.00000 -0.00001 0.00000 -0.00001 -2.88317 D6 -0.80422 -0.00000 -0.00001 0.00000 -0.00001 -0.80422 D7 1.31948 -0.00000 -0.00001 0.00000 -0.00001 1.31948 D8 3.02900 0.00000 0.00001 -0.00000 0.00001 3.02901 D9 0.01511 0.00000 -0.00000 0.00000 0.00000 0.01511 D10 -1.02199 0.00000 0.00001 -0.00000 0.00001 -1.02198 D11 1.05301 0.00000 0.00001 -0.00000 0.00001 1.05302 D12 3.12429 0.00000 0.00001 -0.00000 0.00001 3.12429 D13 1.96278 0.00000 0.00002 -0.00001 0.00001 1.96280 D14 -2.24540 0.00000 0.00002 -0.00001 0.00001 -2.24539 D15 -0.17413 0.00000 0.00002 -0.00001 0.00001 -0.17411 D16 -0.02108 -0.00000 0.00000 -0.00000 0.00000 -0.02108 D17 3.12594 0.00000 -0.00000 -0.00000 -0.00000 3.12594 D18 -3.01885 -0.00000 -0.00001 0.00000 -0.00001 -3.01886 D19 0.12818 -0.00000 -0.00001 0.00000 -0.00001 0.12817 D20 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D21 3.13585 -0.00000 -0.00000 0.00000 -0.00000 3.13585 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 -0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 -0.00000 0.00000 -0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 0.00000 3.13136 D26 0.01678 0.00000 -0.00000 0.00000 -0.00000 0.01678 D27 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 -0.00000 0.00000 -0.00737 D29 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13984 D30 -0.91057 -0.00000 0.00000 -0.00000 0.00000 -0.91056 D31 1.23834 0.00000 0.00000 -0.00000 0.00000 1.23834 D32 -2.99446 -0.00000 0.00000 -0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 -0.00000 0.00000 -2.97653 D34 -0.82763 0.00000 0.00000 -0.00000 0.00000 -0.82763 D35 1.22276 0.00000 0.00000 -0.00000 0.00000 1.22276 D36 1.18329 0.00000 0.00000 -0.00000 0.00000 1.18330 D37 -2.95099 0.00000 0.00000 -0.00000 0.00000 -2.95098 D38 -0.90060 -0.00000 0.00000 -0.00000 0.00000 -0.90059 D39 1.29234 0.00000 0.00000 -0.00000 0.00000 1.29234 D40 -0.78821 0.00000 0.00000 -0.00000 0.00000 -0.78821 D41 -2.89808 0.00000 0.00000 -0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 0.00000 -0.00000 0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 -0.00000 0.00000 1.25913 D44 -0.85074 0.00000 0.00000 -0.00000 0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 -0.00000 0.00000 -0.83196 D46 -2.91252 0.00000 0.00000 -0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 -0.00000 0.00000 1.26080 D48 -3.03598 0.00000 0.00000 -0.00000 0.00000 -3.03598 D49 0.10900 0.00000 0.00000 -0.00000 0.00000 0.10900 D50 1.18990 -0.00000 0.00000 -0.00000 0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 -0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 -0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 -0.00000 0.00000 2.21621 D54 1.10973 -0.00000 0.00000 -0.00000 0.00000 1.10973 D55 -0.99054 -0.00000 0.00000 -0.00000 0.00000 -0.99054 D56 -3.08498 -0.00000 0.00000 -0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 -0.00000 0.00000 -0.00000 -1.05509 D58 3.12782 0.00000 -0.00000 0.00000 -0.00000 3.12782 D59 1.03338 0.00000 -0.00000 0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 -0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 -0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 -0.00000 -0.00000 -0.00000 -1.03547 D63 1.86268 -0.00000 0.00000 -0.00000 0.00000 1.86268 D64 -1.27728 -0.00000 0.00000 -0.00000 0.00000 -1.27728 D65 -2.26063 -0.00000 0.00000 -0.00000 0.00000 -2.26063 D66 0.88260 0.00000 0.00000 -0.00000 0.00000 0.88260 D67 -0.17239 -0.00000 0.00000 -0.00000 0.00000 -0.17239 D68 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 D69 0.00869 -0.00000 0.00000 -0.00000 0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D71 -3.13614 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D72 -0.00269 -0.00000 -0.00000 0.00000 -0.00000 -0.00269 D73 3.13856 0.00000 -0.00000 0.00000 -0.00000 3.13856 D74 0.00632 0.00000 -0.00000 0.00000 -0.00000 0.00632 D75 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D76 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13206 D77 3.13666 -0.00000 0.00000 -0.00000 0.00000 3.13666 D78 -0.00288 -0.00000 0.00000 -0.00000 0.00000 -0.00287 D79 0.00309 0.00000 0.00000 -0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 0.00000 -0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 0.00000 -0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 -0.00000 0.00000 -0.00000 -0.00802 D85 0.00597 0.00000 -0.00000 -0.00000 -0.00000 0.00597 D86 -3.12539 0.00000 -0.00000 -0.00000 -0.00000 -3.12539 D87 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D88 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D89 -2.95280 -0.00000 -0.00003 0.00000 -0.00003 -2.95283 D90 0.18913 -0.00000 -0.00003 0.00000 -0.00003 0.18910 D91 0.19846 -0.00000 -0.00003 0.00000 -0.00003 0.19843 D92 -2.94280 -0.00000 -0.00003 0.00000 -0.00003 -2.94283 D93 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02355 0.00000 -0.00000 0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 0.00000 3.12287 D112 -0.01173 0.00000 0.00000 -0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 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 0.000017 0.000004 NO Predicted change in Energy=-1.915421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570293 2.611275 2 9 0 -3.549743 -0.898614 1.750512 3 9 0 -6.946876 -0.979048 -1.466053 4 8 0 -0.786285 0.289486 -1.237564 5 7 0 -2.181892 2.002426 0.774037 6 7 0 1.563627 -1.046308 0.241182 7 7 0 -1.975602 2.737077 -0.338048 8 7 0 -3.800801 3.472932 0.762435 9 7 0 8.679461 0.813923 -1.719942 10 6 0 -1.504199 -0.187917 -0.127176 11 6 0 -0.870560 -1.549398 0.280156 12 6 0 -1.370798 0.828626 1.032152 13 6 0 -2.977451 -0.400217 -0.488847 14 6 0 -0.778640 -2.495179 -0.919885 15 6 0 0.492556 -1.364300 0.895621 16 6 0 -3.933675 -0.750494 0.461862 17 6 0 -3.426303 -0.253480 -1.801893 18 6 0 2.660456 -0.940685 1.072214 19 6 0 -5.271356 -0.950463 0.169954 20 6 0 -4.760416 -0.446063 -2.148550 21 6 0 -3.280111 2.444265 1.407465 22 6 0 2.403997 -1.186003 2.393533 23 6 0 -5.659032 -0.791081 -1.152011 24 6 0 3.964017 -0.574783 0.486993 25 6 0 -2.969844 3.607838 -0.299328 26 6 0 5.149483 -0.668247 1.227214 27 6 0 4.019604 -0.123444 -0.837507 28 6 0 6.364289 -0.310006 0.664855 29 6 0 5.230596 0.235739 -1.410061 30 6 0 6.406782 0.144758 -0.658322 31 6 0 7.665776 0.515510 -1.247028 32 1 0 -1.528069 -1.981988 1.042069 33 1 0 -0.323304 1.131716 1.105265 34 1 0 -1.695450 0.405596 1.982871 35 1 0 -0.109859 -2.072035 -1.669949 36 1 0 -1.764804 -2.646817 -1.364740 37 1 0 -0.385485 -3.463407 -0.602752 38 1 0 -1.011314 1.229681 -1.350463 39 1 0 -2.700292 0.009847 -2.562142 40 1 0 -5.980349 -1.217491 0.943278 41 1 0 -5.107035 -0.333128 -3.168525 42 1 0 -3.647026 1.993296 2.319030 43 1 0 3.081737 -1.154225 3.233490 44 1 0 -3.091958 4.364683 -1.060497 45 1 0 5.129110 -1.036110 2.247521 46 1 0 3.099797 -0.057611 -1.406860 47 1 0 7.281037 -0.385281 1.238727 48 1 0 5.272551 0.587533 -2.434791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540699 4.239915 6.293987 0.000000 5 N 4.970709 3.352693 6.050807 2.988047 0.000000 6 N 2.561569 5.333521 8.680313 3.081091 4.858768 7 N 5.886849 4.478644 6.308372 2.866061 1.348703 8 N 7.036969 4.488846 5.889318 4.818883 2.187096 9 N 9.348560 12.826935 15.730912 9.492526 11.207205 10 C 3.803960 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124659 6.347926 2.385806 3.818242 12 C 3.567367 2.871794 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828512 14 C 3.955598 4.166420 6.375272 2.802738 5.006690 15 C 1.746355 4.157870 7.814799 2.986791 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277921 17 C 6.213849 3.612619 3.610218 2.753720 3.643225 18 C 2.536359 6.247273 9.937057 4.327634 5.674429 19 C 6.522562 2.337691 2.341945 4.861527 4.316162 20 C 7.364252 4.107702 2.351698 4.143023 4.602760 21 C 5.811144 3.371235 5.781120 4.225924 1.342587 22 C 1.716544 5.995255 10.118204 5.053695 5.815430 23 C 7.468892 3.589610 1.338842 4.991854 4.858379 24 C 3.982971 7.626135 11.091682 5.127029 6.670577 25 C 7.006182 4.984599 6.182035 4.081627 2.085743 26 C 4.703887 8.717995 12.396459 6.498132 7.815813 27 C 4.970799 8.037024 11.017750 4.840158 6.750923 28 C 6.078688 9.990653 13.497241 7.423564 8.854179 29 C 6.288974 9.400549 12.238042 6.019592 7.926944 30 C 6.759037 10.296771 13.425184 7.217803 8.903253 31 C 8.193334 11.694993 14.690517 8.455088 10.162293 32 H 2.792829 2.400574 6.054753 3.302509 4.046589 33 H 3.272726 3.866328 7.412065 2.532302 2.078990 34 H 3.202508 2.278894 6.433490 3.348323 2.061013 35 H 4.394524 4.990919 6.926832 2.494251 5.183399 36 H 4.823689 3.993372 5.444777 3.097668 5.134568 37 H 3.897745 4.704099 7.068889 3.827248 5.915907 38 H 5.159530 4.537544 6.334252 0.973320 2.545759 39 H 6.413491 4.488413 4.495865 2.344382 3.920357 40 H 6.938328 2.580921 2.606896 5.831411 4.982447 41 H 8.317809 5.190555 2.588559 4.773378 5.436457 42 H 5.663628 2.948868 5.835297 4.871978 2.129250 43 H 2.453452 6.800080 11.076528 6.085739 6.612046 44 H 7.964298 5.984449 6.601540 4.685586 3.126338 45 H 4.431238 8.694159 12.634212 6.992490 8.053236 46 H 4.896682 7.408958 10.089013 3.905223 6.074233 47 H 6.782671 10.855010 14.494893 8.465755 9.770574 48 H 7.114452 9.877159 12.357468 6.183176 8.238156 6 7 8 9 10 6 N 0.000000 7 N 5.213026 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611935 10.915058 12.999595 0.000000 10 C 3.206880 2.970232 4.412211 10.356038 0.000000 11 C 2.485937 4.469582 5.834613 10.039351 1.555972 12 C 3.570974 2.425989 3.601392 10.420265 1.547642 13 C 4.644541 3.296825 4.152697 11.784452 1.531779 14 C 2.988900 5.398866 6.897972 10.052160 2.545247 15 C 1.294837 4.943181 6.469117 8.866297 2.533184 16 C 5.509676 4.078855 4.236193 12.895692 2.562384 17 C 5.449966 3.631916 4.538962 12.153007 2.550188 18 C 1.380146 6.083404 7.830953 6.863177 4.398812 19 C 6.836026 4.971722 4.698935 14.188377 3.855027 20 C 6.787093 4.600597 4.975260 13.505612 3.841294 21 C 6.083265 2.198704 1.321112 12.468763 3.526666 22 C 2.314811 6.483284 7.928788 7.765425 4.756484 23 C 7.360226 5.165084 5.029904 14.439215 4.321658 24 C 2.458583 6.850414 8.760837 5.388365 5.516181 25 C 6.519630 1.322211 1.355001 12.063598 4.072531 26 C 3.738121 8.050659 9.872840 4.831491 6.807097 27 C 2.836736 6.661421 8.755140 4.834419 5.569662 28 C 4.875244 8.935564 10.846622 3.508631 7.909193 29 C 4.221008 7.702933 9.836935 3.510697 6.868970 30 C 5.067928 8.779923 10.830053 2.596129 7.935768 31 C 6.472269 9.935682 12.011107 1.157693 9.264844 32 H 3.327988 4.937062 5.916051 10.937983 2.141586 33 H 3.008477 2.718533 4.206164 9.441004 2.157512 34 H 3.970275 3.301659 3.915421 11.023444 2.200257 35 H 2.739542 5.327524 7.091277 9.251129 2.806107 36 H 4.027290 5.484965 6.791280 11.008430 2.765080 37 H 3.217706 6.406601 7.851173 10.085480 3.493784 38 H 3.787318 2.055986 4.156652 9.706723 1.936221 39 H 5.211055 3.592987 4.925128 11.439170 2.720076 40 H 7.578510 5.772209 5.175248 15.037599 4.716122 41 H 7.525454 5.219544 5.625369 13.909766 4.717130 42 H 6.380246 3.225978 2.153127 13.024841 3.915778 43 H 3.357114 7.312646 8.653671 7.729463 5.767030 44 H 7.255871 2.101734 2.149595 12.312963 4.911032 45 H 4.091230 8.449794 10.113370 5.636344 7.096436 46 H 2.460362 5.891715 8.049151 5.655992 4.780309 47 H 5.841304 9.895489 11.743926 3.485311 8.892976 48 H 4.856581 7.845545 10.043580 3.488452 7.200747 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880911 3.858388 2.488150 0.000000 16 C 3.170795 3.063852 1.393164 3.861010 4.489591 17 C 3.542055 3.664406 1.395382 3.579563 4.885485 18 C 3.669599 4.402621 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874258 5.824134 20 C 4.716666 4.819876 2.436325 4.643601 6.140346 21 C 4.798554 2.529156 3.432009 6.006000 5.385181 22 C 3.914222 4.490118 6.155124 4.777223 2.434981 23 C 5.055256 5.077693 2.789881 5.174558 6.508718 24 C 4.936171 5.543194 7.011898 5.306602 3.583483 25 C 5.598203 3.471860 4.012540 6.514084 6.175619 26 C 6.157455 6.692737 8.310460 6.564325 4.720318 27 C 5.214999 5.784332 7.011202 5.353042 4.121107 28 C 7.350315 7.827066 9.413144 7.635956 5.970095 29 C 6.577814 7.063591 8.284027 6.618844 5.506842 30 C 7.530645 7.988500 9.401572 7.659503 6.298418 31 C 8.914324 9.324825 10.709420 8.971033 7.718790 32 H 1.095429 2.815028 2.635604 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720604 1.090055 2.898663 4.204882 3.016954 35 H 2.157481 4.159946 3.523218 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442347 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225215 2.442730 2.695301 3.756876 3.746366 39 H 3.722610 3.918789 2.131554 3.558780 4.902927 40 H 5.163317 5.044051 3.425830 5.671123 6.474745 41 H 5.596467 5.740630 3.423493 5.335340 6.995429 42 H 4.941301 2.862469 3.749854 6.234150 5.516855 43 H 4.949646 5.348144 7.151089 5.826766 3.494799 44 H 6.458198 4.454804 4.800434 7.240782 7.035367 45 H 6.334826 6.870455 8.579533 6.860237 4.840761 46 H 4.564557 5.169179 6.155734 4.606643 3.715718 47 H 8.289907 8.739021 10.402947 8.606374 6.867290 48 H 7.048065 7.497460 8.533749 6.958086 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395262 4.195139 6.845482 4.125612 4.815657 22 C 6.639812 7.243175 1.368150 7.994424 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743323 1.475005 9.248446 9.114734 25 C 4.528072 4.168433 7.366849 5.127893 4.802071 26 C 9.115716 9.104484 2.508686 10.478135 10.471449 27 C 8.083081 7.509227 2.482378 9.381944 8.883224 28 C 10.309380 10.096719 3.779164 11.663762 11.475749 29 C 9.405350 8.679560 3.761819 10.686183 10.041440 30 C 10.439413 9.907366 4.267072 11.758591 11.281673 31 C 11.792809 11.132540 5.705491 13.096805 12.495904 32 H 2.764083 3.831338 4.316128 3.979551 4.794494 33 H 4.122070 4.472018 3.633010 5.449174 5.724043 34 H 2.942731 4.213630 4.649267 4.232336 5.214209 35 H 4.573036 3.784620 4.058824 5.593230 4.949800 36 H 3.411234 2.946140 5.332218 4.186742 3.798863 37 H 4.591617 4.581282 4.295042 5.548306 5.534787 38 H 3.968099 2.869796 4.905277 5.021221 4.183399 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325602 4.698801 7.067328 3.990325 5.210507 43 H 7.553868 8.277742 2.212282 8.899490 9.537673 44 H 5.402879 4.689231 8.110836 5.874910 5.206812 45 H 9.241440 9.497649 2.735819 10.606286 10.838648 46 H 7.310399 6.540978 2.668080 8.565029 7.904678 47 H 11.247518 11.131481 4.656820 12.610483 12.508954 48 H 9.743486 8.762301 4.632232 10.969234 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816176 0.000000 23 C 4.762106 8.816988 0.000000 24 C 7.901855 2.538138 9.764025 0.000000 25 C 2.088854 7.688340 5.225829 8.135788 0.000000 26 C 8.987674 3.027551 11.067962 1.400711 9.302618 27 C 8.057225 3.765479 9.706732 1.400391 7.941316 28 C 10.057432 4.409038 12.169334 2.421374 10.168835 29 C 9.232994 4.947559 10.940975 2.420740 8.935994 30 C 10.168142 5.206442 12.112117 2.792237 10.002146 31 C 11.427112 6.620812 13.389052 4.230673 11.116521 32 H 4.774399 4.233343 4.826706 5.696608 5.926568 33 H 3.249126 3.803896 6.104297 4.655697 3.886931 34 H 2.645452 4.416706 5.193217 5.935348 4.133626 35 H 6.318065 4.859671 5.718603 4.846713 6.505311 36 H 5.991694 5.799783 4.319030 6.367230 6.458168 37 H 6.878984 4.684602 5.937449 5.333841 7.534818 38 H 3.772112 5.614034 5.071898 5.602343 3.255205 39 H 4.692586 7.214052 3.374032 7.352009 4.258935 40 H 4.573315 8.508906 2.162246 9.975554 5.821598 41 H 5.656081 9.385067 2.140269 9.782903 5.322695 42 H 1.081180 6.835815 4.883549 8.238893 3.149780 43 H 7.533698 1.079755 9.785986 2.942349 8.472289 44 H 3.132769 8.540841 5.760221 8.750990 1.080327 45 H 9.139677 2.733135 11.313746 2.160954 9.677073 46 H 7.408309 4.024971 8.793179 2.145000 7.176537 47 H 10.934928 5.075456 13.165321 3.406412 11.108158 48 H 9.558160 5.889545 11.092592 3.405886 9.034352 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145215 8.076332 7.524015 8.389055 33 H 5.762476 4.920431 6.855394 6.162422 7.026975 34 H 6.969739 6.395018 8.198088 7.714334 8.525849 35 H 6.166429 4.641382 7.104270 5.823557 6.957310 36 H 7.644627 6.332832 8.698396 7.566161 8.664106 37 H 6.465103 5.533107 7.557130 6.773167 7.691348 38 H 6.942763 5.234903 7.799466 6.320831 7.528895 39 H 8.742883 6.938959 9.627173 8.017313 9.304920 40 H 11.146992 10.216026 12.381080 11.547093 12.564309 41 H 11.163825 9.421951 12.094901 10.501544 11.793960 42 H 9.254968 8.556958 10.405188 9.788120 10.647102 43 H 2.921796 4.302920 4.252733 5.302090 5.281050 44 H 9.923979 8.412332 10.688787 9.297057 10.401710 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350952 3.339253 0.000000 34 H 9.903377 2.571708 1.783319 0.000000 35 H 8.205775 3.061775 4.243983 4.689973 0.000000 36 H 9.947362 2.508140 4.738793 4.530842 1.778305 37 H 9.003870 2.491091 4.902687 4.834318 1.775048 38 H 8.707045 4.038076 2.552167 3.501182 3.437444 39 H 10.461386 4.281571 4.512044 4.671560 3.441016 40 H 13.929015 4.518518 6.127575 4.698459 6.482427 41 H 12.944383 5.766874 6.579904 6.222661 5.499209 42 H 11.953247 4.682253 3.641795 2.538197 6.704508 43 H 6.623932 5.170864 4.620516 5.178668 5.922193 44 H 11.427151 6.866350 4.775777 5.185238 7.120091 45 H 4.588472 6.831239 5.977711 6.980198 6.623179 46 H 4.604583 5.578317 4.409409 5.890605 3.798553 47 H 2.671783 8.954803 7.755327 9.041933 8.119783 48 H 2.672732 8.058500 6.643924 8.252386 6.052158 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793308 0.000000 39 H 3.060519 4.610969 2.410147 0.000000 40 H 5.014054 6.223893 5.995099 4.955109 0.000000 41 H 4.447169 6.218913 4.745804 2.505543 4.295544 42 H 6.216395 6.996432 4.582059 5.353150 4.200743 43 H 6.845473 5.663100 6.591563 8.268995 9.347217 44 H 7.142481 8.295392 3.773778 4.623087 6.596861 45 H 7.947883 6.665326 7.468875 9.248049 11.187225 46 H 5.510907 4.938949 4.308309 5.914411 9.450794 47 H 9.680900 8.464128 8.836011 10.687828 13.290757 48 H 7.818592 7.195821 6.408984 7.994759 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136541 0.000000 43 H 10.426696 7.484609 0.000000 44 H 5.529353 4.165667 9.327979 0.000000 45 H 11.602000 9.284555 2.275483 10.377741 0.000000 46 H 8.398301 7.975468 4.768201 7.616724 4.293026 47 H 13.148800 11.235980 4.712163 11.638197 2.464150 48 H 10.446137 10.204599 6.321614 9.280116 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228834038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1308 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000048 -0.000003043 -0.000001764 2 9 0.000000036 -0.000002308 -0.000000993 3 9 -0.000000009 0.000001174 -0.000001096 4 8 -0.000000046 0.000001408 0.000000402 5 7 -0.000000176 -0.000001037 0.000002495 6 7 0.000000130 -0.000000217 -0.000001074 7 7 -0.000000190 0.000000147 0.000003331 8 7 -0.000000385 -0.000001240 0.000004036 9 7 -0.000000070 0.000002647 0.000001141 10 6 -0.000000038 -0.000000081 0.000000034 11 6 0.000000085 -0.000000388 -0.000001678 12 6 -0.000000165 -0.000001321 0.000001055 13 6 -0.000000043 0.000000302 -0.000000469 14 6 0.000000175 0.000000996 -0.000002809 15 6 0.000000094 -0.000001032 -0.000001424 16 6 0.000000097 -0.000000866 -0.000000766 17 6 0.000000092 0.000001855 -0.000000116 18 6 0.000000010 -0.000001109 -0.000000996 19 6 0.000000042 -0.000000608 -0.000001038 20 6 -0.000000002 0.000002145 -0.000000456 21 6 0.000000012 -0.000002004 0.000002986 22 6 0.000000098 -0.000002605 -0.000001233 23 6 0.000000161 0.000000920 -0.000000769 24 6 0.000000001 -0.000000299 -0.000000552 25 6 -0.000000246 0.000000215 0.000004412 26 6 0.000000066 -0.000001068 -0.000000628 27 6 -0.000000019 0.000001252 0.000000009 28 6 -0.000000001 -0.000000336 -0.000000194 29 6 -0.000000018 0.000002019 0.000000451 30 6 -0.000000012 0.000001221 0.000000351 31 6 -0.000000002 0.000002014 0.000000755 32 1 0.000000170 -0.000001353 -0.000002234 33 1 -0.000000130 -0.000001329 0.000001429 34 1 -0.000000029 -0.000002458 0.000000577 35 1 0.000000161 0.000001927 -0.000002309 36 1 0.000000196 0.000001457 -0.000002989 37 1 0.000000253 0.000000653 -0.000003945 38 1 -0.000000040 0.000001505 0.000001563 39 1 0.000000005 0.000002768 0.000000116 40 1 0.000000085 -0.000001573 -0.000001335 41 1 0.000000032 0.000003319 -0.000000317 42 1 -0.000000193 -0.000002975 0.000002468 43 1 0.000000059 -0.000003564 -0.000001216 44 1 -0.000000336 0.000001000 0.000005209 45 1 0.000000054 -0.000002288 -0.000001054 46 1 0.000000019 0.000001862 0.000000076 47 1 0.000000015 -0.000000936 -0.000000275 48 1 -0.000000044 0.000003232 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 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 0.000000103 RMS 0.000000022 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= -3.23D-11 DEPred=-1.92D-12 R= 1.69D+01 Trust test= 1.69D+01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00009 0.00266 0.00370 0.00430 0.00598 Eigenvalues --- 0.00874 0.01056 0.01220 0.01455 0.01519 Eigenvalues --- 0.01784 0.01832 0.01969 0.02093 0.02117 Eigenvalues --- 0.02130 0.02150 0.02158 0.02188 0.02199 Eigenvalues --- 0.02206 0.02212 0.02219 0.02238 0.02261 Eigenvalues --- 0.02273 0.02281 0.02314 0.02435 0.02491 Eigenvalues --- 0.02551 0.02747 0.02971 0.03118 0.03988 Eigenvalues --- 0.04238 0.04882 0.05173 0.05410 0.05557 Eigenvalues --- 0.05648 0.05750 0.05969 0.06681 0.06815 Eigenvalues --- 0.07600 0.08341 0.08525 0.09295 0.12575 Eigenvalues --- 0.14514 0.14746 0.15479 0.15929 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16031 0.16073 0.16101 0.16273 0.17313 Eigenvalues --- 0.17837 0.19427 0.21143 0.21468 0.22134 Eigenvalues --- 0.22428 0.22768 0.23470 0.24006 0.24101 Eigenvalues --- 0.24395 0.24549 0.24829 0.24963 0.25046 Eigenvalues --- 0.25187 0.25843 0.26117 0.27115 0.28073 Eigenvalues --- 0.28350 0.28753 0.29507 0.30153 0.31550 Eigenvalues --- 0.32659 0.32809 0.33887 0.34167 0.34467 Eigenvalues --- 0.34540 0.34573 0.34604 0.34903 0.35231 Eigenvalues --- 0.35299 0.35477 0.35509 0.35556 0.35614 Eigenvalues --- 0.35643 0.35734 0.35923 0.36095 0.36267 Eigenvalues --- 0.37047 0.39692 0.39982 0.42153 0.42314 Eigenvalues --- 0.42759 0.43154 0.44552 0.45711 0.46407 Eigenvalues --- 0.46727 0.46740 0.47218 0.47561 0.47767 Eigenvalues --- 0.47910 0.48053 0.49721 0.50567 0.52292 Eigenvalues --- 0.52897 0.53670 0.54758 0.56670 0.60902 Eigenvalues --- 0.62865 0.65622 1.29299 Eigenvalue 1 is 8.90D-05 Eigenvector: D90 D92 D89 D91 D14 1 -0.36009 -0.34300 -0.33538 -0.31830 -0.23483 D15 D13 D18 D19 D8 1 -0.22479 -0.21428 0.20356 0.18348 -0.15819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.26783888D-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: 1.04463 -0.04463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 -0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 -0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 -0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 -0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 -0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 -0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 -0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 -0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 -0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 -0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 -0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 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0.00000 3.14031 D98 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 -0.00000 0.00000 0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 -0.00000 0.00000 0.00000 -3.11838 D105 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 0.00000 0.00000 -3.13908 D111 3.12287 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 -0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.790308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570297 2.611274 2 9 0 -3.549740 -0.898611 1.750515 3 9 0 -6.946880 -0.979039 -1.466042 4 8 0 -0.786285 0.289480 -1.237567 5 7 0 -2.181886 2.002426 0.774032 6 7 0 1.563627 -1.046311 0.241182 7 7 0 -1.975594 2.737076 -0.338053 8 7 0 -3.800804 3.472923 0.762419 9 7 0 8.679458 0.813935 -1.719936 10 6 0 -1.504199 -0.187920 -0.127176 11 6 0 -0.870560 -1.549401 0.280156 12 6 0 -1.370793 0.828625 1.032149 13 6 0 -2.977451 -0.400217 -0.488845 14 6 0 -0.778641 -2.495183 -0.919885 15 6 0 0.492556 -1.364304 0.895621 16 6 0 -3.933674 -0.750492 0.461866 17 6 0 -3.426305 -0.253480 -1.801891 18 6 0 2.660455 -0.940688 1.072214 19 6 0 -5.271356 -0.950458 0.169961 20 6 0 -4.760419 -0.446060 -2.148544 21 6 0 -3.280110 2.444261 1.407455 22 6 0 2.403996 -1.186004 2.393533 23 6 0 -5.659034 -0.791075 -1.152004 24 6 0 3.964016 -0.574784 0.486994 25 6 0 -2.969841 3.607832 -0.299339 26 6 0 5.149483 -0.668258 1.227212 27 6 0 4.019602 -0.123433 -0.837502 28 6 0 6.364290 -0.310013 0.664854 29 6 0 5.230593 0.235753 -1.410054 30 6 0 6.406781 0.144763 -0.658319 31 6 0 7.665774 0.515519 -1.247023 32 1 0 -1.528069 -1.981990 1.042068 33 1 0 -0.323299 1.131715 1.105258 34 1 0 -1.695443 0.405598 1.982870 35 1 0 -0.109857 -2.072040 -1.669948 36 1 0 -1.764804 -2.646817 -1.364741 37 1 0 -0.385489 -3.463411 -0.602751 38 1 0 -1.011310 1.229677 -1.350465 39 1 0 -2.700295 0.009845 -2.562141 40 1 0 -5.980348 -1.217483 0.943287 41 1 0 -5.107041 -0.333124 -3.168519 42 1 0 -3.647027 1.993292 2.319019 43 1 0 3.081735 -1.154223 3.233491 44 1 0 -3.091955 4.364676 -1.060510 45 1 0 5.129111 -1.036131 2.247514 46 1 0 3.099794 -0.057593 -1.406853 47 1 0 7.281039 -0.385295 1.238723 48 1 0 5.272547 0.587557 -2.434782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540700 4.239915 6.293987 0.000000 5 N 4.970709 3.352694 6.050804 2.988046 0.000000 6 N 2.561569 5.333519 8.680315 3.081091 4.858765 7 N 5.886850 4.478646 6.308372 2.866061 1.348703 8 N 7.036971 4.488839 5.889295 4.818877 2.187096 9 N 9.348560 12.826930 15.730914 9.492525 11.207194 10 C 3.803959 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124659 6.347928 2.385806 3.818242 12 C 3.567368 2.871795 6.371919 2.404982 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828512 14 C 3.955597 4.166422 6.375276 2.802736 5.006690 15 C 1.746355 4.157869 7.814800 2.986792 4.301430 16 C 5.213865 1.352760 3.584477 3.725007 3.277921 17 C 6.213849 3.612619 3.610218 2.753720 3.643223 18 C 2.536359 6.247270 9.937057 4.327635 5.674426 19 C 6.522559 2.337691 2.341945 4.861527 4.316162 20 C 7.364251 4.107702 2.351698 4.143023 4.602757 21 C 5.811145 3.371229 5.781105 4.225919 1.342586 22 C 1.716544 5.995251 10.118203 5.053695 5.815427 23 C 7.468890 3.589610 1.338842 4.991853 4.858377 24 C 3.982971 7.626131 11.091682 5.127029 6.670571 25 C 7.006184 4.984598 6.182024 4.081624 2.085744 26 C 4.703887 8.717992 12.396459 6.498134 7.815811 27 C 4.970798 8.037019 11.017752 4.840155 6.750910 28 C 6.078688 9.990650 13.497242 7.423565 8.854175 29 C 6.288973 9.400544 12.238043 6.019590 7.926930 30 C 6.759037 10.296768 13.425186 7.217803 8.903244 31 C 8.193334 11.694989 14.690519 8.455087 10.162282 32 H 2.792828 2.400575 6.054753 3.302508 4.046591 33 H 3.272729 3.866329 7.412064 2.532301 2.078989 34 H 3.202506 2.278896 6.433491 3.348323 2.061013 35 H 4.394522 4.990922 6.926840 2.494250 5.183399 36 H 4.823689 3.993375 5.444782 3.097663 5.134567 37 H 3.897744 4.704099 7.068892 3.827247 5.915907 38 H 5.159529 4.537545 6.334254 0.973320 2.545757 39 H 6.413491 4.488413 4.495865 2.344382 3.920355 40 H 6.938325 2.580921 2.606896 5.831411 4.982447 41 H 8.317808 5.190555 2.588559 4.773378 5.436454 42 H 5.663630 2.948859 5.835278 4.871974 2.129250 43 H 2.453452 6.800075 11.076526 6.085739 6.612041 44 H 7.964299 5.984448 6.601529 4.685582 3.126339 45 H 4.431238 8.694158 12.634212 6.992493 8.053239 46 H 4.896681 7.408953 10.089015 3.905218 6.074215 47 H 6.782671 10.855008 14.494894 8.465757 9.770573 48 H 7.114451 9.877153 12.357470 6.183172 8.238138 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611935 10.915046 12.999586 0.000000 10 C 3.206880 2.970233 4.412204 10.356035 0.000000 11 C 2.485937 4.469583 5.834608 10.039351 1.555972 12 C 3.570972 2.425989 3.601391 10.420256 1.547642 13 C 4.644541 3.296827 4.152684 11.784451 1.531779 14 C 2.988900 5.398866 6.897963 10.052163 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509676 4.078858 4.236180 12.895689 2.562384 17 C 5.449967 3.631916 4.538944 12.153008 2.550188 18 C 1.380146 6.083400 7.830952 6.863177 4.398811 19 C 6.836026 4.971723 4.698918 14.188376 3.855027 20 C 6.787095 4.600596 4.975239 13.505614 3.841294 21 C 6.083262 2.198704 1.321113 12.468754 3.526661 22 C 2.314811 6.483281 7.928788 7.765424 4.756483 23 C 7.360227 5.165084 5.029882 14.439216 4.321657 24 C 2.458583 6.850408 8.760834 5.388365 5.516180 25 C 6.519628 1.322211 1.355001 12.063587 4.072528 26 C 3.738121 8.050657 9.872844 4.831491 6.807097 27 C 2.836737 6.661407 8.755128 4.834419 5.569658 28 C 4.875243 8.935560 10.846624 3.508631 7.909193 29 C 4.221008 7.702918 9.836922 3.510697 6.868966 30 C 5.067929 8.779913 10.830047 2.596129 7.935766 31 C 6.472269 9.935670 12.011100 1.157693 9.264842 32 H 3.327988 4.937064 5.916046 10.937984 2.141586 33 H 3.008474 2.718531 4.206166 9.440993 2.157511 34 H 3.970272 3.301660 3.915422 11.023434 2.200257 35 H 2.739541 5.327524 7.091270 9.251131 2.806108 36 H 4.027290 5.484964 6.791268 11.008433 2.765078 37 H 3.217708 6.406601 7.851165 10.085487 3.493783 38 H 3.787316 2.055985 4.156646 9.706716 1.936222 39 H 5.211057 3.592987 4.925112 11.439172 2.720076 40 H 7.578510 5.772211 5.175233 15.037597 4.716122 41 H 7.525457 5.219542 5.625346 13.909770 4.717130 42 H 6.380244 3.225978 2.153127 13.024834 3.915773 43 H 3.357114 7.312641 8.653671 7.729462 5.767028 44 H 7.255868 2.101734 2.149595 12.312952 4.911030 45 H 4.091229 8.449798 10.113380 5.636344 7.096437 46 H 2.460364 5.891695 8.049132 5.655991 4.780304 47 H 5.841303 9.895488 11.743932 3.485312 8.892976 48 H 4.856582 7.845525 10.043561 3.488452 7.200742 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507032 2.880911 3.858388 2.488150 0.000000 16 C 3.170796 3.063853 1.393164 3.861012 4.489591 17 C 3.542056 3.664405 1.395382 3.579565 4.885486 18 C 3.669599 4.402617 5.874947 4.267586 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824134 20 C 4.716667 4.819876 2.436325 4.643605 6.140347 21 C 4.798550 2.529155 3.431999 6.005994 5.385179 22 C 3.914222 4.490115 6.155123 4.777224 2.434981 23 C 5.055257 5.077693 2.789881 5.174562 6.508719 24 C 4.936171 5.543188 7.011897 5.306603 3.583483 25 C 5.598201 3.471859 4.012535 6.514079 6.175618 26 C 6.157455 6.692736 8.310461 6.564323 4.720318 27 C 5.215000 5.784321 7.011200 5.353048 4.121107 28 C 7.350314 7.827063 9.413144 7.635956 5.970095 29 C 6.577815 7.063580 8.284025 6.618850 5.506843 30 C 7.530645 7.988492 9.401571 7.659505 6.298418 31 C 8.914324 9.324817 10.709419 8.971037 7.718790 32 H 1.095428 2.815030 2.635604 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634326 34 H 2.720605 1.090055 2.898665 4.204883 3.016953 35 H 2.157481 4.159945 3.523221 1.090374 2.728724 36 H 2.170180 4.240168 2.699058 1.092432 3.442347 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442728 2.695302 3.756875 3.746365 39 H 3.722611 3.918788 2.131554 3.558781 4.902928 40 H 5.163318 5.044051 3.425831 5.671127 6.474745 41 H 5.596468 5.740629 3.423493 5.335344 6.995431 42 H 4.941297 2.862469 3.749843 6.234144 5.516853 43 H 4.949646 5.348140 7.151087 5.826767 3.494799 44 H 6.458196 4.454804 4.800429 7.240777 7.035366 45 H 6.334824 6.870457 8.579534 6.860232 4.840760 46 H 4.564559 5.169164 6.155732 4.606651 3.715719 47 H 8.289906 8.739020 10.402948 8.606373 6.867290 48 H 7.048066 7.497446 8.533747 6.958094 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395252 4.195126 6.845479 4.125599 4.815642 22 C 6.639809 7.243175 1.368150 7.994422 8.515094 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899684 7.743324 1.475005 9.248445 9.114735 25 C 4.528068 4.168424 7.366847 5.127887 4.802060 26 C 9.115715 9.104485 2.508686 10.478135 10.471450 27 C 8.083079 7.509227 2.482378 9.381943 8.883226 28 C 10.309379 10.096721 3.779164 11.663762 11.475751 29 C 9.405348 8.679561 3.761819 10.686182 10.041443 30 C 10.439411 9.907368 4.267072 11.758590 11.281676 31 C 11.792807 11.132541 5.705491 13.096804 12.495906 32 H 2.764083 3.831338 4.316127 3.979551 4.794495 33 H 4.122071 4.472016 3.633006 5.449174 5.724041 34 H 2.942733 4.213630 4.649261 4.232337 5.214210 35 H 4.573040 3.784626 4.058822 5.593235 4.949807 36 H 3.411237 2.946140 5.332218 4.186747 3.798866 37 H 4.591618 4.581283 4.295045 5.548307 5.534790 38 H 3.968101 2.869798 4.905274 5.021222 4.183401 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325588 4.698787 7.067326 3.990308 5.210490 43 H 7.553865 8.277741 2.212282 8.899487 9.537672 44 H 5.402876 4.689222 8.110833 5.874904 5.206801 45 H 9.241440 9.497650 2.735819 10.606285 10.838650 46 H 7.310396 6.540978 2.668080 8.565028 7.904680 47 H 11.247518 11.131483 4.656821 12.610482 12.508956 48 H 9.743482 8.762301 4.632232 10.969233 10.090129 21 22 23 24 25 21 C 0.000000 22 C 6.816175 0.000000 23 C 4.762091 8.816986 0.000000 24 C 7.901851 2.538138 9.764025 0.000000 25 C 2.088854 7.688339 5.225819 8.135783 0.000000 26 C 8.987675 3.027551 11.067962 1.400712 9.302619 27 C 8.057213 3.765478 9.706732 1.400391 7.941302 28 C 10.057432 4.409038 12.169334 2.421374 10.168834 29 C 9.232981 4.947557 10.940975 2.420740 8.935980 30 C 10.168135 5.206441 12.112118 2.792237 10.002138 31 C 11.427103 6.620812 13.389053 4.230673 11.116511 32 H 4.774396 4.233342 4.826707 5.696608 5.926567 33 H 3.249128 3.803894 6.104295 4.655691 3.886932 34 H 2.645453 4.416700 5.193218 5.935341 4.133627 35 H 6.318061 4.859670 5.718610 4.846712 6.505308 36 H 5.991686 5.799784 4.319034 6.367231 6.458160 37 H 6.878979 4.684605 5.937452 5.333845 7.534814 38 H 3.772107 5.614032 5.071899 5.602339 3.255201 39 H 4.692575 7.214052 3.374032 7.352010 4.258926 40 H 4.573304 8.508903 2.162246 9.975552 5.821593 41 H 5.656066 9.385068 2.140268 9.782906 5.322683 42 H 1.081180 6.835815 4.883531 8.238890 3.149780 43 H 7.533696 1.079755 9.785984 2.942348 8.472286 44 H 3.132770 8.540840 5.760211 8.750986 1.080327 45 H 9.139684 2.733137 11.313746 2.160954 9.677080 46 H 7.408291 4.024970 8.793179 2.144999 7.176517 47 H 10.934931 5.075457 13.165322 3.406412 11.108161 48 H 9.558142 5.889544 11.092592 3.405886 9.034331 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076331 7.524016 8.389055 33 H 5.762475 4.920417 6.855390 6.162407 7.026966 34 H 6.969734 6.395007 8.198082 7.714322 8.525840 35 H 6.166426 4.641387 7.104268 5.823561 6.957312 36 H 7.644625 6.332835 8.698395 7.566165 8.664108 37 H 6.465103 5.533117 7.557132 6.773177 7.691355 38 H 6.942762 5.234894 7.799463 6.320822 7.528890 39 H 8.742885 6.938960 9.627176 8.017314 9.304922 40 H 11.146991 10.216024 12.381079 11.547091 12.564307 41 H 11.163828 9.421954 12.094904 10.501547 11.793963 42 H 9.254971 8.556948 10.405188 9.788109 10.647096 43 H 2.921797 4.302918 4.252734 5.302088 5.281049 44 H 9.923981 8.412319 10.688787 9.297042 10.401702 45 H 1.084787 3.403138 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150900 3.396677 47 H 2.150286 3.875080 1.084168 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350941 3.339255 0.000000 34 H 9.903367 2.571711 1.783319 0.000000 35 H 8.205777 3.061775 4.243981 4.689973 0.000000 36 H 9.947364 2.508141 4.738791 4.530844 1.778305 37 H 9.003878 2.491090 4.902688 4.834319 1.775048 38 H 8.707038 4.038077 2.552163 3.501181 3.437444 39 H 10.461388 4.281571 4.512042 4.671560 3.441020 40 H 13.929013 4.518519 6.127575 4.698461 6.482432 41 H 12.944387 5.766875 6.579902 6.222661 5.499217 42 H 11.953240 4.682249 3.641799 2.538199 6.704503 43 H 6.623931 5.170864 4.620513 5.178661 5.922192 44 H 11.427140 6.866349 4.775777 5.185239 7.120087 45 H 4.588472 6.831237 5.977715 6.980197 6.623172 46 H 4.604583 5.578319 4.409390 5.890591 3.798562 47 H 2.671783 8.954803 7.755326 9.041929 8.119779 48 H 2.672732 8.058501 6.643906 8.252372 6.052165 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793308 0.000000 39 H 3.060516 4.610970 2.410149 0.000000 40 H 5.014060 6.223895 5.995100 4.955109 0.000000 41 H 4.447171 6.218916 4.745806 2.505543 4.295544 42 H 6.216387 6.996427 4.582055 5.353138 4.200727 43 H 6.845474 5.663104 6.591559 8.268995 9.347213 44 H 7.142473 8.295387 3.773775 4.623078 6.596856 45 H 7.947878 6.665322 7.468876 9.248051 11.187224 46 H 5.510914 4.938964 4.308296 5.914412 9.450792 47 H 9.680898 8.464128 8.836010 10.687831 13.290756 48 H 7.818598 7.195835 6.408972 7.994760 11.886848 41 42 43 44 45 41 H 0.000000 42 H 6.136524 0.000000 43 H 10.426696 7.484608 0.000000 44 H 5.529339 4.165667 9.327976 0.000000 45 H 11.602001 9.284564 2.275487 10.377748 0.000000 46 H 8.398304 7.975453 4.768198 7.616703 4.293025 47 H 13.148803 11.235984 4.712165 11.638200 2.464151 48 H 10.446141 10.204583 6.321611 9.280094 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234958476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2794 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3362 2954. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000090 -0.000002880 -0.000001593 2 9 0.000000134 -0.000002339 -0.000000833 3 9 0.000000190 0.000001183 -0.000001051 4 8 -0.000000003 0.000001314 0.000000491 5 7 -0.000000213 -0.000001159 0.000002401 6 7 -0.000000223 -0.000000240 -0.000000932 7 7 -0.000000130 0.000000291 0.000003198 8 7 0.000000065 -0.000001096 0.000004530 9 7 -0.000000155 0.000002600 0.000001196 10 6 0.000000104 0.000000214 -0.000000281 11 6 0.000000207 -0.000000487 -0.000001684 12 6 0.000000000 -0.000001352 0.000001034 13 6 0.000000045 0.000000273 -0.000000130 14 6 0.000000139 0.000000997 -0.000002838 15 6 0.000000173 -0.000001027 -0.000001734 16 6 0.000000072 -0.000000832 -0.000000874 17 6 -0.000000143 0.000001833 -0.000000434 18 6 0.000000168 -0.000000955 -0.000000814 19 6 -0.000000021 -0.000000612 -0.000001118 20 6 0.000000166 0.000002147 -0.000000458 21 6 -0.000000634 -0.000001710 0.000002802 22 6 0.000000039 -0.000002768 -0.000001338 23 6 -0.000000100 0.000000903 -0.000000792 24 6 0.000000131 -0.000000361 -0.000000408 25 6 -0.000000345 -0.000000202 0.000004298 26 6 0.000000075 -0.000001032 -0.000000658 27 6 0.000000123 0.000001360 -0.000000205 28 6 -0.000000111 -0.000000330 -0.000000163 29 6 -0.000000078 0.000001952 0.000000426 30 6 -0.000000054 0.000001246 0.000000311 31 6 0.000000048 0.000002041 0.000000696 32 1 0.000000081 -0.000001373 -0.000002149 33 1 -0.000000030 -0.000001346 0.000001481 34 1 -0.000000118 -0.000002464 0.000000644 35 1 0.000000154 0.000001921 -0.000002306 36 1 0.000000186 0.000001414 -0.000003019 37 1 0.000000247 0.000000669 -0.000003950 38 1 -0.000000117 0.000001482 0.000001583 39 1 0.000000003 0.000002817 0.000000136 40 1 0.000000090 -0.000001572 -0.000001321 41 1 0.000000047 0.000003308 -0.000000291 42 1 -0.000000142 -0.000003034 0.000002426 43 1 0.000000117 -0.000003614 -0.000001197 44 1 -0.000000324 0.000000977 0.000005260 45 1 0.000000049 -0.000002272 -0.000000980 46 1 0.000000018 0.000001832 0.000000051 47 1 0.000000012 -0.000000918 -0.000000229 48 1 -0.000000032 0.000003203 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005260 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000076 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 91 DE= 3.18D-11 DEPred=-1.79D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00015 0.00124 0.00345 0.00605 0.00621 Eigenvalues --- 0.00888 0.00907 0.01226 0.01441 0.01513 Eigenvalues --- 0.01760 0.01897 0.01965 0.02079 0.02110 Eigenvalues --- 0.02149 0.02158 0.02177 0.02187 0.02198 Eigenvalues --- 0.02203 0.02215 0.02221 0.02238 0.02251 Eigenvalues --- 0.02272 0.02281 0.02315 0.02415 0.02488 Eigenvalues --- 0.02596 0.02718 0.03102 0.03497 0.03969 Eigenvalues --- 0.04173 0.04875 0.05207 0.05537 0.05621 Eigenvalues --- 0.05742 0.05919 0.06092 0.06649 0.06942 Eigenvalues --- 0.07661 0.08340 0.08549 0.09299 0.12123 Eigenvalues --- 0.13618 0.14702 0.15793 0.15917 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16025 0.16090 0.16095 0.16262 0.17346 Eigenvalues --- 0.17909 0.19457 0.21296 0.21816 0.22147 Eigenvalues --- 0.22336 0.22631 0.23493 0.23919 0.24177 Eigenvalues --- 0.24343 0.24713 0.24847 0.24986 0.25059 Eigenvalues --- 0.25208 0.25838 0.26046 0.27190 0.27917 Eigenvalues --- 0.28448 0.29206 0.29779 0.30674 0.31407 Eigenvalues --- 0.32070 0.33018 0.33801 0.34184 0.34487 Eigenvalues --- 0.34540 0.34580 0.34617 0.34909 0.35240 Eigenvalues --- 0.35284 0.35479 0.35508 0.35579 0.35608 Eigenvalues --- 0.35646 0.35753 0.35927 0.36202 0.36229 Eigenvalues --- 0.37214 0.39907 0.40914 0.42211 0.42477 Eigenvalues --- 0.43117 0.43877 0.45196 0.45624 0.46232 Eigenvalues --- 0.46707 0.46900 0.47493 0.47507 0.47614 Eigenvalues --- 0.47959 0.48704 0.49870 0.51762 0.52835 Eigenvalues --- 0.53143 0.53753 0.55169 0.56620 0.61058 Eigenvalues --- 0.62513 0.65666 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.70332520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05786 0.94214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 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0.00000 -3.13882 D115 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 -0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00305 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 -0.00000 0.00000 -0.00000 -0.00174 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=-3.359999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570301 2.611273 2 9 0 -3.549735 -0.898616 1.750515 3 9 0 -6.946884 -0.979039 -1.466034 4 8 0 -0.786287 0.289473 -1.237573 5 7 0 -2.181882 2.002425 0.774026 6 7 0 1.563625 -1.046312 0.241182 7 7 0 -1.975587 2.737073 -0.338060 8 7 0 -3.800787 3.472935 0.762419 9 7 0 8.679455 0.813946 -1.719930 10 6 0 -1.504199 -0.187924 -0.127180 11 6 0 -0.870561 -1.549405 0.280154 12 6 0 -1.370791 0.828622 1.032144 13 6 0 -2.977452 -0.400221 -0.488846 14 6 0 -0.778644 -2.495188 -0.919886 15 6 0 0.492555 -1.364307 0.895619 16 6 0 -3.933673 -0.750496 0.461867 17 6 0 -3.426310 -0.253481 -1.801891 18 6 0 2.660453 -0.940690 1.072214 19 6 0 -5.271356 -0.950461 0.169965 20 6 0 -4.760425 -0.446059 -2.148541 21 6 0 -3.280101 2.444268 1.407452 22 6 0 2.403994 -1.186010 2.393532 23 6 0 -5.659037 -0.791076 -1.151998 24 6 0 3.964014 -0.574783 0.486994 25 6 0 -2.969828 3.607837 -0.299341 26 6 0 5.149480 -0.668256 1.227214 27 6 0 4.019600 -0.123431 -0.837501 28 6 0 6.364286 -0.310009 0.664858 29 6 0 5.230591 0.235758 -1.410052 30 6 0 6.406778 0.144770 -0.658315 31 6 0 7.665772 0.515529 -1.247018 32 1 0 -1.528071 -1.981993 1.042068 33 1 0 -0.323296 1.131710 1.105253 34 1 0 -1.695443 0.405597 1.982865 35 1 0 -0.109861 -2.072046 -1.669950 36 1 0 -1.764807 -2.646824 -1.364742 37 1 0 -0.385490 -3.463416 -0.602752 38 1 0 -1.011304 1.229672 -1.350467 39 1 0 -2.700302 0.009847 -2.562142 40 1 0 -5.980345 -1.217487 0.943293 41 1 0 -5.107050 -0.333120 -3.168514 42 1 0 -3.647018 1.993303 2.319018 43 1 0 3.081735 -1.154232 3.233489 44 1 0 -3.091939 4.364681 -1.060511 45 1 0 5.129108 -1.036130 2.247516 46 1 0 3.099793 -0.057592 -1.406854 47 1 0 7.281034 -0.385290 1.238728 48 1 0 5.272545 0.587563 -2.434779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540702 4.239914 6.293988 0.000000 5 N 4.970708 3.352699 6.050804 2.988046 0.000000 6 N 2.561569 5.333512 8.680315 3.081091 4.858759 7 N 5.886848 4.478651 6.308375 2.866061 1.348703 8 N 7.036969 4.488854 5.889312 4.818881 2.187096 9 N 9.348560 12.826923 15.730917 9.492524 11.207183 10 C 3.803960 2.866189 5.660496 1.405802 2.463545 11 C 2.836441 3.124654 6.347928 2.385806 3.818241 12 C 3.567367 2.871795 6.371918 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828512 14 C 3.955598 4.166417 6.375279 2.802735 5.006689 15 C 1.746355 4.157862 7.814799 2.986793 4.301428 16 C 5.213860 1.352761 3.584477 3.725007 3.277924 17 C 6.213850 3.612620 3.610218 2.753721 3.643220 18 C 2.536359 6.247263 9.937057 4.327636 5.674420 19 C 6.522555 2.337692 2.341945 4.861527 4.316163 20 C 7.364252 4.107702 2.351698 4.143024 4.602755 21 C 5.811143 3.371241 5.781112 4.225921 1.342586 22 C 1.716544 5.995245 10.118202 5.053699 5.815426 23 C 7.468888 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626124 11.091683 5.127029 6.670564 25 C 7.006181 4.984608 6.182036 4.081625 2.085743 26 C 4.703887 8.717984 12.396459 6.498134 7.815804 27 C 4.970800 8.037013 11.017754 4.840155 6.750901 28 C 6.078687 9.990642 13.497242 7.423565 8.854166 29 C 6.288974 9.400538 12.238046 6.019589 7.926921 30 C 6.759037 10.296760 13.425187 7.217802 8.903234 31 C 8.193334 11.694982 14.690521 8.455086 10.162272 32 H 2.792827 2.400568 6.054752 3.302509 4.046591 33 H 3.272728 3.866328 7.412064 2.532303 2.078989 34 H 3.202507 2.278893 6.433486 3.348324 2.061013 35 H 4.394523 4.990917 6.926842 2.494248 5.183396 36 H 4.823689 3.993372 5.444785 3.097663 5.134568 37 H 3.897745 4.704095 7.068895 3.827246 5.915907 38 H 5.159526 4.537547 6.334261 0.973320 2.545755 39 H 6.413495 4.488413 4.495866 2.344382 3.920349 40 H 6.938318 2.580920 2.606897 5.831411 4.982449 41 H 8.317810 5.190555 2.588560 4.773379 5.436451 42 H 5.663629 2.948873 5.835284 4.871977 2.129250 43 H 2.453453 6.800069 11.076525 6.085743 6.612043 44 H 7.964297 5.984459 6.601544 4.685585 3.126338 45 H 4.431238 8.694149 12.634211 6.992493 8.053233 46 H 4.896683 7.408949 10.089018 3.905217 6.074207 47 H 6.782670 10.854998 14.494893 8.465757 9.770564 48 H 7.114452 9.877148 12.357474 6.183171 8.238128 6 7 8 9 10 6 N 0.000000 7 N 5.213017 0.000000 8 N 7.033647 2.254751 0.000000 9 N 7.611936 10.915032 12.999567 0.000000 10 C 3.206877 2.970233 4.412209 10.356033 0.000000 11 C 2.485937 4.469582 5.834612 10.039352 1.555972 12 C 3.570966 2.425988 3.601391 10.420249 1.547642 13 C 4.644541 3.296829 4.152695 11.784450 1.531779 14 C 2.988903 5.398866 6.897970 10.052168 2.545247 15 C 1.294836 4.943178 6.469114 8.866298 2.533184 16 C 5.509672 4.078862 4.236196 12.895686 2.562383 17 C 5.449970 3.631915 4.538952 12.153011 2.550189 18 C 1.380146 6.083394 7.830943 6.863177 4.398810 19 C 6.836024 4.971728 4.698936 14.188374 3.855026 20 C 6.787097 4.600597 4.975250 13.505618 3.841294 21 C 6.083256 2.198704 1.321112 12.468739 3.526664 22 C 2.314811 6.483279 7.928784 7.765424 4.756484 23 C 7.360227 5.165088 5.029898 14.439218 4.321658 24 C 2.458583 6.850399 8.760823 5.388365 5.516178 25 C 6.519621 1.322211 1.355001 12.063569 4.072531 26 C 3.738120 8.050648 9.872830 4.831491 6.807095 27 C 2.836738 6.661396 8.755116 4.834419 5.569657 28 C 4.875243 8.935549 10.846608 3.508632 7.909190 29 C 4.221009 7.702906 9.836907 3.510696 6.868964 30 C 5.067929 8.779901 10.830031 2.596129 7.935764 31 C 6.472270 9.935656 12.011081 1.157693 9.264839 32 H 3.327987 4.937064 5.916052 10.937984 2.141586 33 H 3.008466 2.718530 4.206163 9.440984 2.157512 34 H 3.970268 3.301659 3.915421 11.023428 2.200257 35 H 2.739545 5.327522 7.091274 9.251136 2.806106 36 H 4.027293 5.484965 6.791279 11.008438 2.765079 37 H 3.217711 6.406601 7.851172 10.085492 3.493784 38 H 3.787309 2.055984 4.156649 9.706707 1.936222 39 H 5.211062 3.592981 4.925114 11.439177 2.720076 40 H 7.578505 5.772217 5.175253 15.037594 4.716121 41 H 7.525461 5.219542 5.625355 13.909776 4.717131 42 H 6.380240 3.225978 2.153126 13.024820 3.915777 43 H 3.357113 7.312641 8.653668 7.729461 5.767030 44 H 7.255862 2.101735 2.149594 12.312932 4.911033 45 H 4.091228 8.449790 10.113368 5.636345 7.096435 46 H 2.460366 5.891685 8.049122 5.655991 4.780302 47 H 5.841303 9.895476 11.743915 3.485313 8.892974 48 H 4.856584 7.845511 10.043546 3.488451 7.200740 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530703 3.899843 3.067482 0.000000 15 C 1.507032 2.880909 3.858388 2.488152 0.000000 16 C 3.170793 3.063852 1.393164 3.861011 4.489587 17 C 3.542059 3.664404 1.395382 3.579570 4.885488 18 C 3.669599 4.402613 5.874946 4.267589 2.215947 19 C 4.442732 4.372973 2.449243 4.874261 5.824131 20 C 4.716670 4.819874 2.436325 4.643609 6.140349 21 C 4.798553 2.529156 3.432005 6.005998 5.385178 22 C 3.914223 4.490115 6.155123 4.777224 2.434981 23 C 5.055257 5.077691 2.789881 5.174564 6.508718 24 C 4.936171 5.543183 7.011896 5.306606 3.583483 25 C 5.598203 3.471859 4.012542 6.514083 6.175616 26 C 6.157454 6.692730 8.310459 6.564326 4.720318 27 C 5.215001 5.784315 7.011200 5.353052 4.121108 28 C 7.350314 7.827056 9.413142 7.635959 5.970094 29 C 6.577816 7.063573 8.284025 6.618854 5.506843 30 C 7.530646 7.988485 9.401570 7.659510 6.298418 31 C 8.914325 9.324810 10.709418 8.971042 7.718790 32 H 1.095429 2.815030 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178866 2.634323 34 H 2.720605 1.090055 2.898663 4.204883 3.016952 35 H 2.157481 4.159944 3.523221 1.090374 2.728726 36 H 2.170181 4.240169 2.699060 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225214 2.442725 2.695307 3.756875 3.746361 39 H 3.722615 3.918786 2.131554 3.558789 4.902932 40 H 5.163314 5.044050 3.425830 5.671125 6.474740 41 H 5.596472 5.740627 3.423493 5.335350 6.995434 42 H 4.941301 2.862470 3.749850 6.234150 5.516853 43 H 4.949646 5.348142 7.151089 5.826767 3.494799 44 H 6.458198 4.454803 4.800438 7.240782 7.035364 45 H 6.334824 6.870453 8.579532 6.860234 4.840759 46 H 4.564560 5.169159 6.155732 4.606656 3.715721 47 H 8.289906 8.739013 10.402946 8.606375 6.867289 48 H 7.048067 7.497438 8.533747 6.958099 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766197 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104774 2.427127 0.000000 21 C 3.395262 4.195129 6.845473 4.125609 4.815645 22 C 6.639806 7.243178 1.368150 7.994419 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899681 7.743327 1.475005 9.248443 9.114738 25 C 4.528079 4.168429 7.366839 5.127900 4.802067 26 C 9.115711 9.104487 2.508685 10.478131 10.471452 27 C 8.083076 7.509230 2.482379 9.381942 8.883229 28 C 10.309374 10.096723 3.779163 11.663758 11.475754 29 C 9.405345 8.679564 3.761819 10.686181 10.041447 30 C 10.439408 9.907371 4.267072 11.758588 11.281679 31 C 11.792804 11.132544 5.705491 13.096803 12.495910 32 H 2.764080 3.831340 4.316127 3.979548 4.794496 33 H 4.122070 4.472017 3.633000 5.449173 5.724041 34 H 2.942730 4.213628 4.649259 4.232334 5.214206 35 H 4.573038 3.784630 4.058826 5.593235 4.949811 36 H 3.411237 2.946147 5.332220 4.186748 3.798872 37 H 4.591617 4.581288 4.295047 5.548308 5.534795 38 H 3.968105 2.869804 4.905268 5.021228 4.183408 39 H 3.353201 1.083702 6.545973 3.872586 2.150122 40 H 2.153768 3.871491 8.646191 1.082592 3.412147 41 H 3.838057 2.167692 8.870570 3.399052 1.083166 42 H 3.325599 4.698791 7.067321 3.990318 5.210493 43 H 7.553862 8.277744 2.212282 8.899485 9.537674 44 H 5.402887 4.689229 8.110826 5.874918 5.206811 45 H 9.241435 9.497653 2.735818 10.606281 10.838651 46 H 7.310395 6.540982 2.668081 8.565028 7.904684 47 H 11.247513 11.131485 4.656819 12.610478 12.508958 48 H 9.743481 8.762305 4.632233 10.969233 10.090134 21 22 23 24 25 21 C 0.000000 22 C 6.816173 0.000000 23 C 4.762098 8.816986 0.000000 24 C 7.901842 2.538138 9.764025 0.000000 25 C 2.088853 7.688335 5.225830 8.135772 0.000000 26 C 8.987665 3.027550 11.067962 1.400711 9.302607 27 C 8.057203 3.765479 9.706734 1.400392 7.941290 28 C 10.057419 4.409037 12.169334 2.421373 10.168819 29 C 9.232969 4.947558 10.940977 2.420740 8.935965 30 C 10.168122 5.206441 12.112119 2.792237 10.002122 31 C 11.427089 6.620811 13.389054 4.230673 11.116494 32 H 4.774400 4.233342 4.826706 5.696608 5.926570 33 H 3.249126 3.803893 6.104295 4.655684 3.886929 34 H 2.645452 4.416701 5.193214 5.935337 4.133625 35 H 6.318062 4.859672 5.718611 4.846716 6.505309 36 H 5.991693 5.799785 4.319038 6.367234 6.458167 37 H 6.878984 4.684605 5.937455 5.333848 7.534817 38 H 3.772108 5.614029 5.071906 5.602331 3.255203 39 H 4.692574 7.214057 3.374033 7.352015 4.258925 40 H 4.573315 8.508897 2.162247 9.975547 5.821606 41 H 5.656067 9.385071 2.140269 9.782910 5.322689 42 H 1.081180 6.835813 4.883537 8.238882 3.149779 43 H 7.533695 1.079755 9.785984 2.942348 8.472284 44 H 3.132768 8.540836 5.760225 8.750975 1.080326 45 H 9.139675 2.733135 11.313745 2.160954 9.677069 46 H 7.408283 4.024972 8.793182 2.145000 7.176506 47 H 10.934918 5.075455 13.165321 3.406411 11.108145 48 H 9.558130 5.889544 11.092595 3.405886 9.034316 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808074 6.145217 8.076331 7.524017 8.389056 33 H 5.762468 4.920409 6.855382 6.162399 7.026957 34 H 6.969731 6.395003 8.198077 7.714317 8.525835 35 H 6.166429 4.641392 7.104272 5.823567 6.957317 36 H 7.644628 6.332840 8.698398 7.566170 8.664112 37 H 6.465106 5.533121 7.557135 6.773182 7.691359 38 H 6.942754 5.234885 7.799454 6.320813 7.528880 39 H 8.742890 6.938965 9.627180 8.017320 9.304927 40 H 11.146985 10.216021 12.381073 11.547088 12.564303 41 H 11.163832 9.421960 12.094909 10.501554 11.793970 42 H 9.254962 8.556940 10.405177 9.788099 10.647084 43 H 2.921795 4.302919 4.252731 5.302088 5.281047 44 H 9.923968 8.412306 10.688771 9.297027 10.401685 45 H 1.084787 3.403139 2.134883 3.873733 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350932 3.339254 0.000000 34 H 9.903362 2.571711 1.783320 0.000000 35 H 8.205783 3.061776 4.243979 4.689973 0.000000 36 H 9.947369 2.508142 4.738791 4.530845 1.778305 37 H 9.003883 2.491092 4.902686 4.834321 1.775048 38 H 8.707029 4.038076 2.552159 3.501178 3.437442 39 H 10.461393 4.281574 4.512042 4.671557 3.441027 40 H 13.929010 4.518514 6.127573 4.698456 6.482430 41 H 12.944394 5.766877 6.579902 6.222658 5.499223 42 H 11.953227 4.682255 3.641798 2.538199 6.704506 43 H 6.623930 5.170863 4.620515 5.178664 5.922194 44 H 11.427122 6.866352 4.775775 5.185237 7.120089 45 H 4.588472 6.831236 5.977709 6.980194 6.623175 46 H 4.604583 5.578320 4.409383 5.890588 3.798568 47 H 2.671784 8.954801 7.755317 9.041924 8.119783 48 H 2.672732 8.058502 6.643897 8.252367 6.052171 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793307 0.000000 39 H 3.060526 4.610978 2.410154 0.000000 40 H 5.014059 6.223894 5.995105 4.955109 0.000000 41 H 4.447179 6.218923 4.745813 2.505544 4.295545 42 H 6.216395 6.996433 4.582056 5.353138 4.200738 43 H 6.845475 5.663103 6.591557 8.269001 9.347208 44 H 7.142481 8.295391 3.773778 4.623079 6.596872 45 H 7.947880 6.665323 7.468869 9.248056 11.187217 46 H 5.510919 4.938969 4.308288 5.914418 9.450791 47 H 9.680901 8.464131 8.836001 10.687835 13.290749 48 H 7.818604 7.195841 6.408963 7.994765 11.886846 41 42 43 44 45 41 H 0.000000 42 H 6.136525 0.000000 43 H 10.426700 7.484607 0.000000 44 H 5.529348 4.165665 9.327974 0.000000 45 H 11.602005 9.284555 2.275484 10.377737 0.000000 46 H 8.398311 7.975446 4.768200 7.616692 4.293027 47 H 13.148807 11.235972 4.712161 11.638183 2.464150 48 H 10.446149 10.204572 6.321611 9.280078 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619752 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234226618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000003279 -0.000001549 2 9 -0.000000034 -0.000002358 -0.000001049 3 9 0.000000225 0.000001228 -0.000001038 4 8 0.000000046 0.000001434 0.000000523 5 7 0.000000199 -0.000001290 0.000002645 6 7 0.000000259 -0.000000246 -0.000001563 7 7 -0.000000491 0.000000660 0.000003384 8 7 -0.000000138 -0.000001359 0.000003897 9 7 0.000000251 0.000002801 0.000001029 10 6 0.000000049 0.000000047 -0.000000242 11 6 0.000000112 -0.000000626 -0.000001696 12 6 -0.000000126 -0.000001448 0.000001202 13 6 0.000000390 0.000000513 -0.000000185 14 6 0.000000308 0.000001115 -0.000002724 15 6 -0.000000171 -0.000000858 -0.000001416 16 6 -0.000000272 -0.000000903 -0.000000608 17 6 -0.000000105 0.000001822 -0.000000286 18 6 0.000000119 -0.000001265 -0.000001025 19 6 0.000000244 -0.000000585 -0.000000896 20 6 0.000000016 0.000002140 -0.000000284 21 6 -0.000000533 -0.000001840 0.000003394 22 6 -0.000000114 -0.000002396 -0.000001182 23 6 -0.000000059 0.000000831 -0.000001063 24 6 -0.000000095 -0.000000178 -0.000000584 25 6 -0.000000400 0.000000449 0.000003887 26 6 -0.000000114 -0.000001211 -0.000000434 27 6 -0.000000045 0.000001104 0.000000287 28 6 0.000000453 -0.000000138 -0.000000427 29 6 0.000000153 0.000002140 0.000000293 30 6 0.000000071 0.000001238 0.000000462 31 6 -0.000000560 0.000001671 0.000000981 32 1 0.000000121 -0.000001369 -0.000002300 33 1 -0.000000131 -0.000001351 0.000001450 34 1 -0.000000004 -0.000002550 0.000000589 35 1 0.000000126 0.000001908 -0.000002298 36 1 0.000000170 0.000001492 -0.000002971 37 1 0.000000246 0.000000643 -0.000003888 38 1 -0.000000220 0.000001443 0.000001461 39 1 0.000000038 0.000002744 0.000000055 40 1 0.000000037 -0.000001548 -0.000001423 41 1 0.000000052 0.000003291 -0.000000251 42 1 -0.000000056 -0.000003180 0.000002432 43 1 -0.000000042 -0.000003575 -0.000001194 44 1 -0.000000225 0.000000951 0.000005171 45 1 0.000000033 -0.000002196 -0.000001241 46 1 -0.000000068 0.000001835 0.000000105 47 1 -0.000000063 -0.000000904 -0.000000397 48 1 -0.000000015 0.000003154 0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005171 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000114 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= 1.68D-11 DEPred=-3.36D-12 R=-5.01D+00 Trust test=-5.01D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00078 0.00123 0.00357 0.00389 0.00599 Eigenvalues --- 0.00832 0.01069 0.01203 0.01434 0.01514 Eigenvalues --- 0.01799 0.01843 0.01966 0.02091 0.02118 Eigenvalues --- 0.02145 0.02153 0.02160 0.02187 0.02198 Eigenvalues --- 0.02202 0.02211 0.02220 0.02237 0.02263 Eigenvalues --- 0.02271 0.02281 0.02311 0.02442 0.02501 Eigenvalues --- 0.02537 0.02731 0.03022 0.03140 0.03955 Eigenvalues --- 0.04028 0.04871 0.05186 0.05495 0.05563 Eigenvalues --- 0.05659 0.05713 0.05901 0.06009 0.06703 Eigenvalues --- 0.07622 0.08033 0.08413 0.09281 0.12517 Eigenvalues --- 0.14152 0.14863 0.15577 0.15924 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16038 0.16073 0.16109 0.16263 0.17339 Eigenvalues --- 0.17871 0.19474 0.21023 0.21270 0.21929 Eigenvalues --- 0.22414 0.22744 0.23477 0.23985 0.24118 Eigenvalues --- 0.24217 0.24649 0.24863 0.24971 0.25065 Eigenvalues --- 0.25204 0.25837 0.26178 0.27257 0.27412 Eigenvalues --- 0.28582 0.29018 0.29447 0.30203 0.31290 Eigenvalues --- 0.31616 0.32713 0.33930 0.34172 0.34500 Eigenvalues --- 0.34531 0.34574 0.34686 0.34909 0.35223 Eigenvalues --- 0.35376 0.35478 0.35509 0.35566 0.35613 Eigenvalues --- 0.35644 0.35744 0.35925 0.36151 0.36237 Eigenvalues --- 0.37118 0.39959 0.40082 0.42206 0.42467 Eigenvalues --- 0.43012 0.43147 0.44527 0.45654 0.46425 Eigenvalues --- 0.46711 0.46821 0.47368 0.47529 0.47842 Eigenvalues --- 0.47941 0.48118 0.49647 0.50921 0.52273 Eigenvalues --- 0.52873 0.53546 0.54890 0.56672 0.60771 Eigenvalues --- 0.62142 0.65612 1.29306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.62719974D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76476978D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79217 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00001 0.00001 0.00645 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00668 -0.00000 0.00000 -0.00001 -0.00001 -0.00670 D4 3.12562 -0.00000 0.00000 0.00000 0.00000 3.12563 D5 -2.88316 -0.00000 0.00000 -0.00002 -0.00002 -2.88318 D6 -0.80421 -0.00000 0.00000 -0.00002 -0.00002 -0.80423 D7 1.31949 -0.00000 0.00000 -0.00002 -0.00002 1.31947 D8 3.02901 -0.00000 0.00000 -0.00002 -0.00002 3.02899 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02199 -0.00000 0.00000 -0.00000 -0.00000 -1.02199 D11 1.05301 -0.00000 0.00000 -0.00000 -0.00000 1.05301 D12 3.12429 0.00000 0.00000 -0.00000 -0.00000 3.12429 D13 1.96279 -0.00000 0.00000 -0.00003 -0.00003 1.96277 D14 -2.24539 -0.00000 0.00000 -0.00003 -0.00003 -2.24542 D15 -0.17412 -0.00000 0.00000 -0.00002 -0.00002 -0.17414 D16 -0.02108 0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 -0.00000 -0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00002 0.00002 -3.01883 D19 0.12817 0.00000 0.00000 0.00002 0.00002 0.12819 D20 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D21 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00736 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 0.00000 0.00000 -0.00000 -0.00000 -0.91056 D31 1.23835 -0.00000 0.00000 -0.00000 -0.00000 1.23834 D32 -2.99445 0.00000 0.00000 -0.00000 -0.00000 -2.99445 D33 -2.97653 -0.00000 0.00000 -0.00000 -0.00000 -2.97653 D34 -0.82762 -0.00000 0.00000 -0.00000 -0.00000 -0.82763 D35 1.22277 -0.00000 0.00000 -0.00000 -0.00000 1.22276 D36 1.18330 -0.00000 0.00000 -0.00000 -0.00000 1.18330 D37 -2.95098 -0.00000 0.00000 -0.00000 -0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 -0.00000 -0.00000 -0.90059 D39 1.29234 0.00000 0.00000 0.00000 0.00000 1.29235 D40 -0.78821 -0.00000 0.00000 0.00000 0.00000 -0.78820 D41 -2.89808 -0.00000 0.00000 0.00001 0.00001 -2.89807 D42 -2.94350 0.00000 0.00000 0.00000 0.00000 -2.94350 D43 1.25913 0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85074 0.00000 0.00000 0.00001 0.00001 -0.85073 D45 -0.83196 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00001 0.00001 1.26081 D48 -3.03598 0.00000 0.00000 0.00001 0.00001 -3.03598 D49 0.10900 0.00000 0.00000 0.00001 0.00001 0.10901 D50 1.18990 0.00000 0.00000 0.00001 0.00001 1.18991 D51 -1.94830 0.00000 0.00000 0.00001 0.00001 -1.94829 D52 -0.92877 0.00000 0.00000 0.00001 0.00001 -0.92876 D53 2.21621 0.00000 0.00000 0.00001 0.00001 2.21622 D54 1.10973 0.00000 0.00000 0.00001 0.00001 1.10975 D55 -0.99054 0.00000 0.00000 0.00001 0.00001 -0.99052 D56 -3.08498 0.00000 0.00000 0.00001 0.00001 -3.08497 D57 -1.05509 -0.00000 0.00000 0.00001 0.00001 -1.05508 D58 3.12783 -0.00000 0.00000 0.00001 0.00001 3.12784 D59 1.03338 -0.00000 0.00000 0.00001 0.00001 1.03339 D60 -3.12394 -0.00000 0.00000 0.00001 0.00001 -3.12393 D61 1.05897 -0.00000 0.00000 0.00001 0.00001 1.05898 D62 -1.03547 -0.00000 0.00000 0.00001 0.00001 -1.03546 D63 1.86268 -0.00000 0.00000 0.00002 0.00002 1.86270 D64 -1.27727 -0.00000 0.00000 0.00000 0.00000 -1.27727 D65 -2.26062 -0.00000 0.00000 0.00002 0.00002 -2.26061 D66 0.88261 -0.00000 0.00000 0.00000 0.00000 0.88261 D67 -0.17239 -0.00000 0.00000 0.00001 0.00001 -0.17237 D68 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97085 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D72 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00269 D73 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D77 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D79 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00803 D85 0.00596 0.00000 0.00000 0.00001 0.00001 0.00598 D86 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12540 D87 3.13823 0.00000 0.00000 0.00001 0.00001 3.13825 D88 0.00688 0.00000 0.00000 -0.00001 -0.00001 0.00687 D89 -2.95282 -0.00000 0.00000 -0.00007 -0.00007 -2.95289 D90 0.18911 -0.00000 0.00000 -0.00007 -0.00007 0.18903 D91 0.19844 -0.00000 0.00000 -0.00007 -0.00007 0.19837 D92 -2.94282 -0.00000 0.00000 -0.00007 -0.00007 -2.94289 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 -0.00001 -0.00001 -3.13247 D102 0.02354 -0.00000 0.00000 -0.00001 -0.00001 0.02353 D103 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13404 0.00000 0.00000 0.00001 0.00001 3.13405 D106 -0.00530 0.00000 0.00000 0.00001 0.00001 -0.00529 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.457607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745258 -1.570338 2.611266 2 9 0 -3.549750 -0.898605 1.750513 3 9 0 -6.946875 -0.979019 -1.466060 4 8 0 -0.786280 0.289489 -1.237559 5 7 0 -2.181883 2.002425 0.774054 6 7 0 1.563626 -1.046307 0.241181 7 7 0 -1.975590 2.737087 -0.338024 8 7 0 -3.800816 3.472905 0.762436 9 7 0 8.679452 0.813933 -1.719950 10 6 0 -1.504196 -0.187916 -0.127172 11 6 0 -0.870560 -1.549401 0.280153 12 6 0 -1.370790 0.828622 1.032161 13 6 0 -2.977448 -0.400209 -0.488845 14 6 0 -0.778641 -2.495175 -0.919893 15 6 0 0.492556 -1.364310 0.895619 16 6 0 -3.933678 -0.750483 0.461862 17 6 0 -3.426297 -0.253471 -1.801892 18 6 0 2.660456 -0.940696 1.072213 19 6 0 -5.271358 -0.950444 0.169951 20 6 0 -4.760410 -0.446046 -2.148552 21 6 0 -3.280116 2.444245 1.407471 22 6 0 2.403999 -1.186030 2.393529 23 6 0 -5.659030 -0.791060 -1.152016 24 6 0 3.964015 -0.574784 0.486993 25 6 0 -2.969847 3.607832 -0.299313 26 6 0 5.149476 -0.668186 1.227232 27 6 0 4.019607 -0.123504 -0.837525 28 6 0 6.364281 -0.309942 0.664870 29 6 0 5.230597 0.235682 -1.410082 30 6 0 6.406778 0.144762 -0.658327 31 6 0 7.665769 0.515517 -1.247035 32 1 0 -1.528071 -1.981993 1.042062 33 1 0 -0.323295 1.131709 1.105272 34 1 0 -1.695439 0.405586 1.982878 35 1 0 -0.109848 -2.072033 -1.669948 36 1 0 -1.764802 -2.646797 -1.364757 37 1 0 -0.385500 -3.463409 -0.602762 38 1 0 -1.011310 1.229684 -1.350457 39 1 0 -2.700282 0.009851 -2.562139 40 1 0 -5.980356 -1.217468 0.943271 41 1 0 -5.107027 -0.333108 -3.168528 42 1 0 -3.647036 1.993265 2.319029 43 1 0 3.081739 -1.154266 3.233487 44 1 0 -3.091960 4.364679 -1.060481 45 1 0 5.129100 -1.035998 2.247556 46 1 0 3.099804 -0.057718 -1.406891 47 1 0 7.281024 -0.385167 1.238755 48 1 0 5.272555 0.587429 -2.434828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431616 0.000000 3 F 8.726005 4.679023 0.000000 4 O 4.540708 4.239918 6.293985 0.000000 5 N 4.970729 3.352687 6.050807 2.988050 0.000000 6 N 2.561569 5.333527 8.680312 3.081085 4.858761 7 N 5.886870 4.478641 6.308373 2.866070 1.348703 8 N 7.036993 4.488812 5.889270 4.818874 2.187096 9 N 9.348562 12.826936 15.730901 9.492515 11.207193 10 C 3.803969 2.866194 5.660496 1.405802 2.463547 11 C 2.836441 3.124669 6.347929 2.385805 3.818242 12 C 3.567386 2.871796 6.371922 2.404984 1.449933 13 C 4.983818 2.364456 4.128718 2.416087 2.828514 14 C 3.955588 4.166431 6.375276 2.802735 5.006691 15 C 1.746354 4.157880 7.814801 2.986792 4.301431 16 C 5.213880 1.352760 3.584476 3.725008 3.277919 17 C 6.213854 3.612619 3.610218 2.753718 3.643230 18 C 2.536359 6.247281 9.937057 4.327631 5.674425 19 C 6.522573 2.337690 2.341945 4.861527 4.316160 20 C 7.364257 4.107701 2.351698 4.143022 4.602764 21 C 5.811165 3.371205 5.781093 4.225917 1.342587 22 C 1.716544 5.995266 10.118207 5.053696 5.815433 23 C 7.468901 3.589610 1.338842 4.991853 4.858380 24 C 3.982971 7.626140 11.091679 5.127022 6.670568 25 C 7.006206 4.984581 6.182010 4.081626 2.085745 26 C 4.703888 8.717996 12.396457 6.498118 7.815776 27 C 4.970800 8.037033 11.017745 4.840160 6.750944 28 C 6.078690 9.990653 13.497236 7.423549 8.854145 29 C 6.288976 9.400557 12.238033 6.019591 7.926960 30 C 6.759040 10.296775 13.425176 7.217793 8.903242 31 C 8.193336 11.694995 14.690506 8.455076 10.162280 32 H 2.792828 2.400587 6.054756 3.302507 4.046589 33 H 3.272749 3.866332 7.412066 2.532301 2.078990 34 H 3.202523 2.278899 6.433497 3.348323 2.061014 35 H 4.394508 4.990933 6.926846 2.494255 5.183405 36 H 4.823684 3.993384 5.444779 3.097654 5.134563 37 H 3.897731 4.704104 7.068884 3.827249 5.915907 38 H 5.159546 4.537544 6.334245 0.973320 2.545764 39 H 6.413492 4.488414 4.495865 2.344379 3.920366 40 H 6.938344 2.580922 2.606893 5.831412 4.982444 41 H 8.317812 5.190554 2.588559 4.773376 5.436463 42 H 5.663649 2.948829 5.835264 4.871971 2.129250 43 H 2.453450 6.800090 11.076531 6.085742 6.612052 44 H 7.964321 5.984431 6.601512 4.685584 3.126340 45 H 4.431239 8.694157 12.634214 6.992472 8.053179 46 H 4.896682 7.408972 10.089007 3.905237 6.074284 47 H 6.782673 10.855007 14.494888 8.465736 9.770525 48 H 7.114454 9.877168 12.357457 6.183180 8.238191 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033649 2.254749 0.000000 9 N 7.611932 10.915043 12.999595 0.000000 10 C 3.206876 2.970238 4.412197 10.356029 0.000000 11 C 2.485937 4.469587 5.834600 10.039347 1.555972 12 C 3.570967 2.425990 3.601390 10.420254 1.547643 13 C 4.644538 3.296831 4.152668 11.784443 1.531779 14 C 2.988900 5.398872 6.897953 10.052154 2.545247 15 C 1.294838 4.943185 6.469114 8.866296 2.533185 16 C 5.509679 4.078856 4.236154 12.895687 2.562386 17 C 5.449960 3.631927 4.538934 12.152992 2.550187 18 C 1.380146 6.083401 7.830955 6.863178 4.398809 19 C 6.836027 4.971721 4.698888 14.188371 3.855028 20 C 6.787089 4.600605 4.975224 13.505597 3.841294 21 C 6.083258 2.198704 1.321113 12.468759 3.526655 22 C 2.314811 6.483288 7.928800 7.765428 4.756485 23 C 7.360225 5.165088 5.029859 14.439204 4.321658 24 C 2.458582 6.850405 8.760837 5.388365 5.516176 25 C 6.519626 1.322211 1.355001 12.063592 4.072526 26 C 3.738127 8.050619 9.872811 4.831490 6.807086 27 C 2.836727 6.661447 8.755173 4.834420 5.569664 28 C 4.875247 8.935526 10.846596 3.508629 7.909181 29 C 4.221001 7.702952 9.836965 3.510697 6.868969 30 C 5.067927 8.779910 10.830054 2.596128 7.935761 31 C 6.472266 9.935667 12.011107 1.157694 9.264835 32 H 3.327989 4.937066 5.916035 10.937982 2.141585 33 H 3.008468 2.718532 4.206172 9.440992 2.157511 34 H 3.970265 3.301661 3.915423 11.023432 2.200257 35 H 2.739533 5.327537 7.091268 9.251113 2.806112 36 H 4.027287 5.484962 6.791248 11.008418 2.765073 37 H 3.217719 6.406607 7.851153 10.085491 3.493783 38 H 3.787314 2.055996 4.156645 9.706712 1.936222 39 H 5.211045 3.593004 4.925111 11.439152 2.720074 40 H 7.578515 5.772207 5.175200 15.037597 4.716125 41 H 7.525449 5.219554 5.625336 13.909748 4.717130 42 H 6.380239 3.225978 2.153128 13.024841 3.915765 43 H 3.357114 7.312653 8.653691 7.729472 5.767032 44 H 7.255865 2.101734 2.149597 12.312955 4.911027 45 H 4.091241 8.449734 10.113317 5.636341 7.096421 46 H 2.460345 5.891777 8.049214 5.655993 4.780319 47 H 5.841310 9.895433 11.743882 3.485309 8.892961 48 H 4.856571 7.845586 10.043632 3.488453 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530778 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880912 3.858389 2.488149 0.000000 16 C 3.170801 3.063855 1.393166 3.861018 4.489597 17 C 3.542053 3.664408 1.395382 3.579559 4.885483 18 C 3.669598 4.402616 5.874946 4.267584 2.215947 19 C 4.442738 4.372975 2.449243 4.874265 5.824139 20 C 4.716665 4.819880 2.436325 4.643600 6.140346 21 C 4.798543 2.529155 3.431988 6.005987 5.385178 22 C 3.914222 4.490120 6.155125 4.777219 2.434980 23 C 5.055258 5.077696 2.789882 5.174562 6.508720 24 C 4.936170 5.543185 7.011894 5.306601 3.583483 25 C 5.598199 3.471861 4.012527 6.514077 6.175621 26 C 6.157461 6.692709 8.310453 6.564343 4.720323 27 C 5.214990 5.784346 7.011201 5.353017 4.121102 28 C 7.350319 7.827039 9.413135 7.635971 5.970099 29 C 6.577806 7.063600 8.284024 6.618822 5.506838 30 C 7.530642 7.988490 9.401565 7.659499 6.298417 31 C 8.914320 9.324815 10.709411 8.971028 7.718788 32 H 1.095428 2.815029 2.635604 2.162006 2.117998 33 H 2.858089 1.092910 3.454347 4.178866 2.634328 34 H 2.720602 1.090055 2.898667 4.204880 3.016951 35 H 2.157480 4.159948 3.523228 1.090374 2.728717 36 H 2.170179 4.240165 2.699053 1.092432 3.442346 37 H 2.162926 4.697371 4.014270 1.092066 2.724398 38 H 3.225215 2.442733 2.695297 3.756873 3.746369 39 H 3.722603 3.918792 2.131554 3.558769 4.902921 40 H 5.163325 5.044054 3.425832 5.671134 6.474753 41 H 5.596465 5.740633 3.423493 5.335337 6.995427 42 H 4.941287 2.862468 3.749830 6.234133 5.516850 43 H 4.949644 5.348148 7.151091 5.826760 3.494797 44 H 6.458193 4.454804 4.800421 7.240774 7.035368 45 H 6.334839 6.870412 8.579525 6.860272 4.840771 46 H 4.564540 5.169215 6.155738 4.606593 3.715707 47 H 8.289914 8.738984 10.402936 8.606398 6.867296 48 H 7.048051 7.497481 8.533747 6.958049 6.144067 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625051 6.766189 0.000000 19 C 1.383685 2.788940 7.982972 0.000000 20 C 2.755074 1.391804 8.104767 2.427126 0.000000 21 C 3.395233 4.195122 6.845481 4.125581 4.815637 22 C 6.639818 7.243174 1.368151 7.994429 8.515094 23 C 2.362856 2.386721 8.612980 1.386827 1.385509 24 C 7.899687 7.743316 1.475005 9.248446 9.114728 25 C 4.528053 4.168422 7.366851 5.127870 4.802055 26 C 9.115714 9.104474 2.508688 10.478134 10.471442 27 C 8.083085 7.509220 2.482377 9.381944 8.883216 28 C 10.309376 10.096708 3.779166 11.663759 11.475740 29 C 9.405351 8.679550 3.761819 10.686181 10.041430 30 C 10.439411 9.907355 4.267074 11.758587 11.281663 31 C 11.792805 11.132525 5.705491 13.096799 12.495890 32 H 2.764089 3.831334 4.316128 3.979556 4.794493 33 H 4.122073 4.472018 3.633005 5.449176 5.724043 34 H 2.942736 4.213634 4.649259 4.232342 5.214215 35 H 4.573050 3.784628 4.058811 5.593244 4.949811 36 H 3.411241 2.946126 5.332214 4.186750 3.798855 37 H 4.591618 4.581273 4.295052 5.548304 5.534779 38 H 3.968097 2.869791 4.905277 5.021216 4.183393 39 H 3.353201 1.083702 6.545958 3.872585 2.150122 40 H 2.153769 3.871490 8.646205 1.082591 3.412144 41 H 3.838057 2.167692 8.870560 3.399051 1.083166 42 H 3.325566 4.698781 7.067328 3.990286 5.210482 43 H 7.553874 8.277741 2.212284 8.899496 9.537674 44 H 5.402861 4.689219 8.110837 5.874885 5.206794 45 H 9.241437 9.497641 2.735822 10.606285 10.838645 46 H 7.310406 6.540974 2.668077 8.565031 7.904671 47 H 11.247513 11.131469 4.656823 12.610479 12.508944 48 H 9.743488 8.762291 4.632231 10.969231 10.090115 21 22 23 24 25 21 C 0.000000 22 C 6.816184 0.000000 23 C 4.762080 8.816991 0.000000 24 C 7.901852 2.538139 9.764022 0.000000 25 C 2.088855 7.688350 5.225807 8.135785 0.000000 26 C 8.987643 3.027550 11.067959 1.400712 9.302584 27 C 8.057252 3.765484 9.706727 1.400391 7.941348 28 C 10.057405 4.409039 12.169328 2.421375 10.168802 29 C 9.233017 4.947563 10.940968 2.420740 8.936022 30 C 10.168139 5.206446 12.112110 2.792238 10.002141 31 C 11.427108 6.620815 13.389041 4.230673 11.116515 32 H 4.774386 4.233343 4.826709 5.696609 5.926563 33 H 3.249133 3.803900 6.104298 4.655687 3.886937 34 H 2.645453 4.416703 5.193224 5.935337 4.133629 35 H 6.318060 4.859658 5.718616 4.846701 6.505313 36 H 5.991672 5.799781 4.319031 6.367226 6.458148 37 H 6.878969 4.684605 5.937444 5.333855 7.534811 38 H 3.772109 5.614040 5.071891 5.602338 3.255204 39 H 4.692578 7.214047 3.374032 7.351998 4.258933 40 H 4.573283 8.508915 2.162245 9.975558 5.821572 41 H 5.656064 9.385066 2.140267 9.782896 5.322682 42 H 1.081180 6.835824 4.883517 8.238892 3.149782 43 H 7.533712 1.079754 9.785990 2.942353 8.472305 44 H 3.132772 8.540850 5.760197 8.750987 1.080327 45 H 9.139625 2.733129 11.313745 2.160954 9.677016 46 H 7.408363 4.024976 8.793175 2.144998 7.176604 47 H 10.934886 5.075457 13.165315 3.406413 11.108107 48 H 9.558202 5.889551 11.092583 3.405886 9.034404 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789083 1.386842 2.426597 0.000000 30 C 2.407701 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455735 2.456614 1.438435 32 H 6.808084 6.145207 8.076339 7.524008 8.389055 33 H 5.762440 4.920450 6.855362 6.162434 7.026964 34 H 6.969709 6.395027 8.198061 7.714339 8.525838 35 H 6.166435 4.641346 7.104272 5.823524 6.957296 36 H 7.644642 6.332801 8.698406 7.566132 8.664096 37 H 6.465146 5.533087 7.557168 6.773152 7.691361 38 H 6.942743 5.234916 7.799444 6.320839 7.528886 39 H 8.742870 6.938948 9.627158 8.017299 9.304904 40 H 11.146995 10.216030 12.381081 11.547094 12.564309 41 H 11.163818 9.421941 12.094891 10.501530 11.793946 42 H 9.254943 8.556984 10.405166 9.788143 10.647102 43 H 2.921792 4.302931 4.252735 5.302102 5.281058 44 H 9.923942 8.412366 10.688752 9.297086 10.401704 45 H 1.084786 3.403137 2.134882 3.873730 3.386858 46 H 3.392997 1.083763 3.874612 2.150900 3.396678 47 H 2.150286 3.875080 1.084168 3.406764 2.155006 48 H 3.873293 2.150972 3.406651 1.084247 2.153687 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350939 3.339254 0.000000 34 H 9.903365 2.571708 1.783319 0.000000 35 H 8.205759 3.061775 4.243980 4.689972 0.000000 36 H 9.947349 2.508144 4.738786 4.530841 1.778305 37 H 9.003881 2.491086 4.902689 4.834315 1.775049 38 H 8.707033 4.038076 2.552169 3.501185 3.437448 39 H 10.461368 4.281564 4.512044 4.671563 3.441018 40 H 13.929013 4.518528 6.127578 4.698468 6.482443 41 H 12.944366 5.766872 6.579904 6.222667 5.499218 42 H 11.953247 4.682236 3.641804 2.538199 6.704498 43 H 6.623941 5.170863 4.620524 5.178667 5.922178 44 H 11.427143 6.866344 4.775781 5.185241 7.120092 45 H 4.588470 6.831256 5.977657 6.980154 6.623200 46 H 4.604583 5.578301 4.409457 5.890632 3.798490 47 H 2.671781 8.954814 7.755282 9.041897 8.119794 48 H 2.672732 8.058487 6.643952 8.252402 6.052111 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949058 4.793309 0.000000 39 H 3.060494 4.610956 2.410144 0.000000 40 H 5.014067 6.223896 5.995095 4.955108 0.000000 41 H 4.447157 6.218903 4.745798 2.505544 4.295542 42 H 6.216370 6.996412 4.582056 5.353137 4.200702 43 H 6.845470 5.663099 6.591571 8.268992 9.347227 44 H 7.142459 8.295384 3.773776 4.623085 6.596834 45 H 7.947916 6.665392 7.468845 9.248038 11.187230 46 H 5.510853 4.938897 4.308347 5.914404 9.450799 47 H 9.680920 8.464181 8.835982 10.687812 13.290758 48 H 7.818546 7.195787 6.409003 7.994745 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136519 0.000000 43 H 10.426696 7.484624 0.000000 44 H 5.529336 4.165669 9.327995 0.000000 45 H 11.601996 9.284509 2.275464 10.377681 0.000000 46 H 8.398291 7.975517 4.768213 7.616794 4.293024 47 H 13.148789 11.235944 4.712162 11.638141 2.464150 48 H 10.446121 10.204639 6.321628 9.280171 4.957904 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488718 4.298267 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233837993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000180 -0.000001960 -0.000001373 2 9 0.000000405 -0.000002310 -0.000000681 3 9 -0.000000182 0.000001090 -0.000001187 4 8 -0.000000276 0.000001595 0.000000555 5 7 -0.000000517 -0.000000565 0.000002166 6 7 -0.000000839 -0.000000451 -0.000000243 7 7 0.000000208 -0.000000616 0.000002880 8 7 -0.000000369 -0.000000943 0.000005417 9 7 -0.000000705 0.000002395 0.000001396 10 6 -0.000000020 0.000000399 -0.000000181 11 6 0.000000323 -0.000000268 -0.000001754 12 6 0.000000158 -0.000001448 0.000000675 13 6 -0.000000456 0.000000052 0.000000496 14 6 -0.000000118 0.000000996 -0.000002807 15 6 0.000000720 -0.000001475 -0.000002409 16 6 0.000000996 -0.000000594 -0.000001454 17 6 -0.000000052 0.000001811 -0.000000468 18 6 0.000000484 -0.000000294 -0.000000357 19 6 -0.000000679 -0.000000660 -0.000001660 20 6 0.000000385 0.000002231 -0.000000913 21 6 -0.000000755 -0.000001489 0.000001782 22 6 0.000000084 -0.000003518 -0.000001758 23 6 0.000000192 0.000000975 0.000000055 24 6 0.000000263 -0.000000522 -0.000000238 25 6 0.000000415 -0.000001091 0.000004912 26 6 0.000000014 -0.000000949 -0.000000955 27 6 0.000000366 0.000001617 -0.000000415 28 6 -0.000000511 -0.000000510 -0.000000110 29 6 -0.000000430 0.000001872 0.000000339 30 6 -0.000000430 0.000001168 0.000000449 31 6 0.000001065 0.000002464 0.000000274 32 1 -0.000000041 -0.000001500 -0.000001958 33 1 -0.000000030 -0.000001283 0.000001460 34 1 -0.000000198 -0.000002358 0.000000755 35 1 0.000000181 0.000001867 -0.000002371 36 1 0.000000205 0.000001273 -0.000003087 37 1 0.000000308 0.000000663 -0.000004049 38 1 0.000000071 0.000001453 0.000001717 39 1 -0.000000133 0.000002868 0.000000115 40 1 0.000000217 -0.000001590 -0.000001161 41 1 0.000000105 0.000003330 -0.000000366 42 1 -0.000000195 -0.000002920 0.000002350 43 1 0.000000271 -0.000003640 -0.000001173 44 1 -0.000000548 0.000001041 0.000005382 45 1 0.000000105 -0.000002449 -0.000000688 46 1 0.000000108 0.000001931 -0.000000057 47 1 0.000000080 -0.000001009 -0.000000023 48 1 -0.000000063 0.000003321 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005417 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001212 RMS 0.000000268 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 65 77 83 92 93 DE= 1.46D-11 DEPred=-3.46D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00262 0.00355 0.00585 0.00677 Eigenvalues --- 0.00861 0.01141 0.01264 0.01478 0.01539 Eigenvalues --- 0.01803 0.01853 0.01988 0.02094 0.02111 Eigenvalues --- 0.02146 0.02150 0.02162 0.02190 0.02198 Eigenvalues --- 0.02207 0.02210 0.02224 0.02238 0.02265 Eigenvalues --- 0.02272 0.02281 0.02318 0.02450 0.02502 Eigenvalues --- 0.02620 0.02750 0.03168 0.03697 0.03919 Eigenvalues --- 0.04596 0.04903 0.05223 0.05448 0.05595 Eigenvalues --- 0.05658 0.05737 0.05941 0.06389 0.06794 Eigenvalues --- 0.07350 0.08037 0.08365 0.09297 0.12602 Eigenvalues --- 0.13631 0.14305 0.15760 0.15966 0.15982 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16021 Eigenvalues --- 0.16051 0.16076 0.16100 0.16253 0.17255 Eigenvalues --- 0.17834 0.19232 0.21184 0.21652 0.21891 Eigenvalues --- 0.22401 0.22578 0.23499 0.23952 0.24152 Eigenvalues --- 0.24240 0.24776 0.24868 0.25057 0.25105 Eigenvalues --- 0.25155 0.25847 0.26015 0.27375 0.27490 Eigenvalues --- 0.28494 0.28759 0.29492 0.30392 0.31392 Eigenvalues --- 0.32137 0.32664 0.33084 0.34167 0.34403 Eigenvalues --- 0.34500 0.34577 0.34617 0.34885 0.35210 Eigenvalues --- 0.35412 0.35477 0.35518 0.35530 0.35555 Eigenvalues --- 0.35635 0.35727 0.35926 0.36099 0.36212 Eigenvalues --- 0.36991 0.40015 0.40911 0.42253 0.42513 Eigenvalues --- 0.42901 0.43290 0.44484 0.44855 0.46198 Eigenvalues --- 0.46644 0.46920 0.47487 0.47568 0.47782 Eigenvalues --- 0.47942 0.48675 0.49732 0.51436 0.52164 Eigenvalues --- 0.52818 0.53206 0.54676 0.56509 0.61156 Eigenvalues --- 0.62349 0.65621 1.29374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.14506429D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01735517D-03 Quartic linear search produced a step of -0.46777. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79217 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 -0.00000 0.00000 -0.00000 1.92923 A15 1.93892 0.00000 -0.00000 0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 -0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16026 A42 2.12723 -0.00000 -0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 0.00000 2.09562 A45 2.00295 -0.00000 -0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 -0.00000 -0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 -0.00000 0.00000 0.00000 1.92174 A58 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 -0.00000 -0.00000 0.00000 -0.00000 2.25023 A60 2.06729 0.00000 0.00000 -0.00000 0.00000 2.06729 A61 2.08303 -0.00000 -0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 -0.00000 0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07809 A72 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 -0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 -0.00000 -0.00000 -0.00000 2.10366 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 -0.00000 0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00645 -0.00000 -0.00001 -0.00001 -0.00001 0.00644 D2 -3.13368 -0.00000 -0.00000 -0.00001 -0.00001 -3.13369 D3 -0.00670 0.00000 0.00001 0.00001 0.00001 -0.00668 D4 3.12563 0.00000 -0.00000 0.00001 0.00001 3.12563 D5 -2.88318 0.00000 0.00001 -0.00000 0.00000 -2.88317 D6 -0.80423 0.00000 0.00001 -0.00000 0.00000 -0.80423 D7 1.31947 0.00000 0.00001 -0.00000 0.00000 1.31948 D8 3.02899 0.00000 0.00001 0.00001 0.00002 3.02900 D9 0.01511 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 0.00000 0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.990564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745253 -1.570355 2.611254 2 9 0 -3.549736 -0.898602 1.750512 3 9 0 -6.946883 -0.979016 -1.466038 4 8 0 -0.786286 0.289490 -1.237574 5 7 0 -2.181881 2.002421 0.774046 6 7 0 1.563624 -1.046303 0.241177 7 7 0 -1.975601 2.737075 -0.338038 8 7 0 -3.800796 3.472920 0.762459 9 7 0 8.679456 0.813949 -1.719930 10 6 0 -1.504196 -0.187917 -0.127183 11 6 0 -0.870561 -1.549402 0.280139 12 6 0 -1.370785 0.828619 1.032150 13 6 0 -2.977451 -0.400209 -0.488849 14 6 0 -0.778645 -2.495176 -0.919909 15 6 0 0.492555 -1.364315 0.895608 16 6 0 -3.933673 -0.750480 0.461864 17 6 0 -3.426307 -0.253471 -1.801894 18 6 0 2.660454 -0.940701 1.072209 19 6 0 -5.271356 -0.950441 0.169962 20 6 0 -4.760422 -0.446046 -2.148545 21 6 0 -3.280097 2.444255 1.407484 22 6 0 2.403997 -1.186058 2.393522 23 6 0 -5.659036 -0.791057 -1.152003 24 6 0 3.964014 -0.574786 0.486994 25 6 0 -2.969846 3.607833 -0.299307 26 6 0 5.149468 -0.668153 1.227248 27 6 0 4.019616 -0.123535 -0.837535 28 6 0 6.364273 -0.309907 0.664891 29 6 0 5.230606 0.235654 -1.410087 30 6 0 6.406780 0.144768 -0.658317 31 6 0 7.665772 0.515528 -1.247020 32 1 0 -1.528073 -1.981994 1.042049 33 1 0 -0.323290 1.131709 1.105255 34 1 0 -1.695430 0.405584 1.982869 35 1 0 -0.109852 -2.072035 -1.669964 36 1 0 -1.764807 -2.646796 -1.364773 37 1 0 -0.385506 -3.463411 -0.602779 38 1 0 -1.011314 1.229686 -1.350466 39 1 0 -2.700297 0.009852 -2.562146 40 1 0 -5.980347 -1.217463 0.943289 41 1 0 -5.107045 -0.333109 -3.168519 42 1 0 -3.647005 1.993283 2.319050 43 1 0 3.081738 -1.154313 3.233480 44 1 0 -3.091968 4.364680 -1.060474 45 1 0 5.129087 -1.035938 2.247582 46 1 0 3.099818 -0.057772 -1.406913 47 1 0 7.281011 -0.385106 1.238790 48 1 0 5.272570 0.587380 -2.434840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540717 4.239914 6.293986 0.000000 5 N 4.970732 3.352677 6.050801 2.988049 0.000000 6 N 2.561568 5.333513 8.680314 3.081091 4.858753 7 N 5.886877 4.478626 6.308357 2.866061 1.348703 8 N 7.036990 4.488818 5.889296 4.818883 2.187095 9 N 9.348564 12.826922 15.730914 9.492523 11.207187 10 C 3.803971 2.866190 5.660496 1.405802 2.463544 11 C 2.836440 3.124662 6.347926 2.385807 3.818240 12 C 3.567389 2.871788 6.371920 2.404983 1.449933 13 C 4.983814 2.364455 4.128718 2.416087 2.828509 14 C 3.955587 4.166430 6.375277 2.802737 5.006689 15 C 1.746354 4.157867 7.814798 2.986798 4.301429 16 C 5.213868 1.352761 3.584477 3.725006 3.277910 17 C 6.213853 3.612620 3.610218 2.753720 3.643228 18 C 2.536359 6.247265 9.937057 4.327642 5.674423 19 C 6.522560 2.337692 2.341945 4.861526 4.316152 20 C 7.364253 4.107702 2.351698 4.143023 4.602761 21 C 5.811161 3.371212 5.781111 4.225924 1.342586 22 C 1.716544 5.995250 10.118203 5.053711 5.815443 23 C 7.468890 3.589611 1.338842 4.991853 4.858373 24 C 3.982972 7.626125 11.091683 5.127032 6.670565 25 C 7.006208 4.984575 6.182012 4.081627 2.085743 26 C 4.703887 8.717973 12.396457 6.498123 7.815756 27 C 4.970804 8.037027 11.017757 4.840177 6.750959 28 C 6.078688 9.990631 13.497239 7.423553 8.854125 29 C 6.288979 9.400549 12.238047 6.019606 7.926971 30 C 6.759041 10.296760 13.425186 7.217803 8.903237 31 C 8.193337 11.694981 14.690519 8.455086 10.162275 32 H 2.792823 2.400579 6.054748 3.302509 4.046586 33 H 3.272761 3.866325 7.412064 2.532301 2.078990 34 H 3.202520 2.278890 6.433494 3.348323 2.061013 35 H 4.394509 4.990932 6.926851 2.494258 5.183404 36 H 4.823683 3.993388 5.444782 3.097654 5.134561 37 H 3.897729 4.704102 7.068883 3.827251 5.915905 38 H 5.159553 4.537539 6.334249 0.973320 2.545761 39 H 6.413497 4.488413 4.495865 2.344382 3.920365 40 H 6.938324 2.580921 2.606896 5.831410 4.982433 41 H 8.317809 5.190555 2.588560 4.773378 5.436461 42 H 5.663640 2.948846 5.835294 4.871981 2.129250 43 H 2.453450 6.800075 11.076526 6.085761 6.612070 44 H 7.964326 5.984424 6.601511 4.685585 3.126338 45 H 4.431237 8.694130 12.634211 6.992475 8.053148 46 H 4.896689 7.408974 10.089024 3.905262 6.074317 47 H 6.782670 10.854980 14.494888 8.465738 9.770496 48 H 7.114457 9.877165 12.357476 6.183197 8.238212 6 7 8 9 10 6 N 0.000000 7 N 5.213018 0.000000 8 N 7.033642 2.254750 0.000000 9 N 7.611934 10.915048 12.999579 0.000000 10 C 3.206874 2.970229 4.412206 10.356030 0.000000 11 C 2.485938 4.469580 5.834606 10.039349 1.555971 12 C 3.570956 2.425989 3.601391 10.420245 1.547642 13 C 4.644538 3.296816 4.152686 11.784448 1.531779 14 C 2.988909 5.398864 6.897966 10.052165 2.545247 15 C 1.294837 4.943184 6.469113 8.866297 2.533185 16 C 5.509672 4.078840 4.236169 12.895685 2.562384 17 C 5.449966 3.631912 4.538958 12.153007 2.550189 18 C 1.380146 6.083407 7.830948 6.863179 4.398811 19 C 6.836024 4.971704 4.698907 14.188373 3.855027 20 C 6.787094 4.600590 4.975252 13.505614 3.841294 21 C 6.083248 2.198705 1.321112 12.468741 3.526663 22 C 2.314810 6.483307 7.928802 7.765430 4.756492 23 C 7.360225 5.165070 5.029883 14.439215 4.321658 24 C 2.458582 6.850411 8.760827 5.388366 5.516177 25 C 6.519621 1.322211 1.355001 12.063589 4.072527 26 C 3.738129 8.050609 9.872778 4.831491 6.807081 27 C 2.836726 6.661472 8.755187 4.834419 5.569672 28 C 4.875248 8.935517 10.846563 3.508631 7.909177 29 C 4.221000 7.702974 9.836975 3.510697 6.868975 30 C 5.067928 8.779916 10.830041 2.596129 7.935762 31 C 6.472268 9.935673 12.011093 1.157693 9.264836 32 H 3.327988 4.937058 5.916041 10.937983 2.141585 33 H 3.008457 2.718534 4.206165 9.440979 2.157512 34 H 3.970252 3.301659 3.915420 11.023418 2.200257 35 H 2.739545 5.327531 7.091282 9.251126 2.806113 36 H 4.027295 5.484951 6.791266 11.008430 2.765074 37 H 3.217730 6.406600 7.851164 10.085503 3.493784 38 H 3.787315 2.055987 4.156653 9.706717 1.936221 39 H 5.211056 3.592991 4.925133 11.439173 2.720076 40 H 7.578507 5.772189 5.175215 15.037593 4.716122 41 H 7.525457 5.219540 5.625366 13.909772 4.717131 42 H 6.380227 3.225978 2.153127 13.024816 3.915778 43 H 3.357114 7.312681 8.653698 7.729474 5.767041 44 H 7.255864 2.101734 2.149594 12.312960 4.911027 45 H 4.091246 8.449713 10.113269 5.636342 7.096415 46 H 2.460343 5.891820 8.049251 5.655991 4.780335 47 H 5.841311 9.895416 11.743836 3.485313 8.892954 48 H 4.856570 7.845619 10.043656 3.488452 7.200759 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520113 2.530777 0.000000 14 C 1.530703 3.899843 3.067482 0.000000 15 C 1.507032 2.880909 3.858388 2.488151 0.000000 16 C 3.170797 3.063850 1.393165 3.861018 4.489590 17 C 3.542052 3.664409 1.395382 3.579560 4.885485 18 C 3.669600 4.402611 5.874947 4.267591 2.215948 19 C 4.442734 4.372971 2.449243 4.874267 5.824133 20 C 4.716664 4.819879 2.436325 4.643601 6.140346 21 C 4.798548 2.529155 3.432004 6.005997 5.385176 22 C 3.914222 4.490126 6.155128 4.777219 2.434981 23 C 5.055255 5.077693 2.789881 5.174563 6.508717 24 C 4.936171 5.543178 7.011896 5.306609 3.583484 25 C 5.598199 3.471859 4.012528 6.514079 6.175621 26 C 6.157464 6.692689 8.310450 6.564360 4.720325 27 C 5.214990 5.784353 7.011210 5.353015 4.121102 28 C 7.350321 7.827020 9.413133 7.635986 5.970099 29 C 6.577806 7.063603 8.284033 6.618823 5.506838 30 C 7.530644 7.988482 9.401569 7.659508 6.298418 31 C 8.914322 9.324806 10.709416 8.971039 7.718790 32 H 1.095429 2.815029 2.635600 2.162007 2.117997 33 H 2.858090 1.092910 3.454346 4.178867 2.634329 34 H 2.720601 1.090055 2.898667 4.204880 3.016944 35 H 2.157481 4.159947 3.523231 1.090374 2.728721 36 H 2.170181 4.240165 2.699055 1.092432 3.442348 37 H 2.162927 4.697371 4.014270 1.092066 2.724401 38 H 3.225216 2.442730 2.695299 3.756875 3.746373 39 H 3.722605 3.918793 2.131554 3.558772 4.902928 40 H 5.163319 5.044048 3.425830 5.671134 6.474743 41 H 5.596464 5.740633 3.423493 5.335338 6.995429 42 H 4.941297 2.862469 3.749854 6.234148 5.516847 43 H 4.949645 5.348161 7.151096 5.826758 3.494798 44 H 6.458193 4.454803 4.800420 7.240776 7.035370 45 H 6.334845 6.870385 8.579520 6.860297 4.840775 46 H 4.564540 5.169237 6.155754 4.606582 3.715708 47 H 8.289917 8.738958 10.402932 8.606418 6.867296 48 H 7.048050 7.497492 8.533760 6.958044 6.144066 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766196 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391804 8.104773 2.427127 0.000000 21 C 3.395246 4.195142 6.845471 4.125595 4.815657 22 C 6.639811 7.243181 1.368151 7.994422 8.515098 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899681 7.743326 1.475005 9.248443 9.114737 25 C 4.528051 4.168428 7.366851 5.127867 4.802060 26 C 9.115703 9.104481 2.508687 10.478125 10.471449 27 C 8.083087 7.509236 2.482379 9.381950 8.883233 28 C 10.309366 10.096716 3.779165 11.663752 11.475749 29 C 9.405354 8.679568 3.761820 10.686187 10.041448 30 C 10.439408 9.907368 4.267074 11.758587 11.281677 31 C 11.792803 11.132541 5.705492 13.096801 12.495907 32 H 2.764082 3.831331 4.316128 3.979549 4.794487 33 H 4.122069 4.472019 3.633002 5.449172 5.724043 34 H 2.942732 4.213635 4.649248 4.232338 5.214215 35 H 4.573052 3.784634 4.058821 5.593248 4.949816 36 H 3.411245 2.946127 5.332221 4.186755 3.798856 37 H 4.591617 4.581273 4.295058 5.548304 5.534779 38 H 3.968096 2.869797 4.905284 5.021217 4.183399 39 H 3.353201 1.083702 6.545972 3.872586 2.150122 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838058 2.167692 8.870569 3.399052 1.083166 42 H 3.325591 4.698807 7.067313 3.990314 5.210512 43 H 7.553868 8.277750 2.212284 8.899488 9.537678 44 H 5.402855 4.689221 8.110842 5.874880 5.206796 45 H 9.241423 9.497646 2.735822 10.606273 10.838649 46 H 7.310415 6.540995 2.668081 8.565043 7.904692 47 H 11.247499 11.131475 4.656821 12.610468 12.508951 48 H 9.743494 8.762312 4.632233 10.969242 10.090137 21 22 23 24 25 21 C 0.000000 22 C 6.816184 0.000000 23 C 4.762097 8.816987 0.000000 24 C 7.901839 2.538140 9.764025 0.000000 25 C 2.088853 7.688362 5.225808 8.135785 0.000000 26 C 8.987610 3.027545 11.067958 1.400712 9.302563 27 C 8.057261 3.765489 9.706738 1.400392 7.941370 28 C 10.057372 4.409036 12.169329 2.421374 10.168783 29 C 9.233022 4.947568 10.940980 2.420741 8.936041 30 C 10.168124 5.206447 12.112118 2.792239 10.002140 31 C 11.427092 6.620817 13.389052 4.230674 11.116514 32 H 4.774392 4.233340 4.826701 5.696608 5.926560 33 H 3.249126 3.803915 6.104295 4.655680 3.886932 34 H 2.645452 4.416702 5.193221 5.935325 4.133626 35 H 6.318070 4.859661 5.718621 4.846711 6.505318 36 H 5.991687 5.799781 4.319034 6.367234 6.458151 37 H 6.878978 4.684601 5.937444 5.333863 7.534813 38 H 3.772114 5.614055 5.071894 5.602345 3.255206 39 H 4.692595 7.214060 3.374032 7.352014 4.258939 40 H 4.573294 8.508901 2.162246 9.975549 5.821568 41 H 5.656085 9.385072 2.140269 9.782909 5.322690 42 H 1.081180 6.835816 4.883546 8.238873 3.149780 43 H 7.533716 1.079755 9.785986 2.942354 8.472324 44 H 3.132769 8.540867 5.760194 8.750993 1.080327 45 H 9.139577 2.733121 11.313741 2.160955 9.676981 46 H 7.408393 4.024985 8.793191 2.145000 7.176648 47 H 10.934840 5.075450 13.165314 3.406411 11.108076 48 H 9.558219 5.889556 11.092600 3.405887 9.034437 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398857 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808086 6.145206 8.076339 7.524007 8.389055 33 H 5.762419 4.920458 6.855340 6.162437 7.026954 34 H 6.969684 6.395029 8.198037 7.714337 8.525825 35 H 6.166455 4.641346 7.104290 5.823527 6.957308 36 H 7.644658 6.332801 8.698422 7.566134 8.664107 37 H 6.465169 5.533081 7.557189 6.773149 7.691371 38 H 6.942739 5.234936 7.799442 6.320856 7.528893 39 H 8.742883 6.938970 9.627173 8.017322 9.304924 40 H 11.146980 10.216030 12.381067 11.547095 12.564304 41 H 11.163829 9.421961 12.094905 10.501553 11.793966 42 H 9.254901 8.556986 10.405124 9.788141 10.647079 43 H 2.921785 4.302939 4.252730 5.302109 5.281060 44 H 9.923928 8.412395 10.688739 9.297114 10.401711 45 H 1.084787 3.403139 2.134881 3.873732 3.386859 46 H 3.392998 1.083763 3.874611 2.150899 3.396677 47 H 2.150284 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350928 3.339258 0.000000 34 H 9.903352 2.571708 1.783320 0.000000 35 H 8.205772 3.061775 4.243981 4.689972 0.000000 36 H 9.947361 2.508145 4.738788 4.530843 1.778305 37 H 9.003893 2.491087 4.902692 4.834315 1.775048 38 H 8.707040 4.038076 2.552164 3.501183 3.437451 39 H 10.461389 4.281563 4.512046 4.671565 3.441024 40 H 13.929009 4.518518 6.127572 4.698460 6.482445 41 H 12.944389 5.766866 6.579905 6.222667 5.499224 42 H 11.953223 4.682247 3.641797 2.538198 6.704512 43 H 6.623943 5.170859 4.620546 5.178671 5.922180 44 H 11.427149 6.866341 4.775778 5.185238 7.120097 45 H 4.588470 6.831260 5.977627 6.980121 6.623228 46 H 4.604582 5.578300 4.409482 5.890647 3.798478 47 H 2.671784 8.954815 7.755253 9.041865 8.119817 48 H 2.672732 8.058486 6.643961 8.252407 6.052107 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949060 4.793311 0.000000 39 H 3.060494 4.610958 2.410151 0.000000 40 H 5.014072 6.223894 5.995094 4.955109 0.000000 41 H 4.447157 6.218902 4.745805 2.505543 4.295545 42 H 6.216394 6.996425 4.582062 5.353160 4.200726 43 H 6.845468 5.663091 6.591591 8.269007 9.347211 44 H 7.142461 8.295386 3.773778 4.623088 6.596827 45 H 7.947940 6.665428 7.468837 9.248050 11.187210 46 H 5.510845 4.938876 4.308380 5.914429 9.450807 47 H 9.680940 8.464208 8.835974 10.687825 13.290739 48 H 7.818544 7.195776 6.409026 7.994771 11.886857 41 42 43 44 45 41 H 0.000000 42 H 6.136549 0.000000 43 H 10.426703 7.484618 0.000000 44 H 5.529341 4.165666 9.328020 0.000000 45 H 11.602005 9.284453 2.275444 10.377652 0.000000 46 H 8.398314 7.975541 4.768226 7.616844 4.293027 47 H 13.148802 11.235889 4.712150 11.638117 2.464147 48 H 10.446147 10.204648 6.321637 9.280214 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233372587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-63852.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000289 -0.000003029 -0.000001286 2 9 -0.000000042 -0.000002374 -0.000000892 3 9 0.000000132 0.000001217 -0.000001069 4 8 -0.000000016 0.000001234 0.000000597 5 7 0.000000194 -0.000001212 0.000002621 6 7 0.000000003 -0.000000353 -0.000001354 7 7 -0.000000486 0.000000391 0.000003683 8 7 -0.000000329 -0.000000874 0.000004535 9 7 0.000000190 0.000002684 0.000000998 10 6 -0.000000120 0.000000088 -0.000000304 11 6 0.000000016 -0.000000553 -0.000001757 12 6 -0.000000126 -0.000001328 0.000001141 13 6 -0.000000009 0.000000218 -0.000000037 14 6 0.000000232 0.000001194 -0.000002702 15 6 0.000000045 -0.000001073 -0.000001889 16 6 0.000000172 -0.000000767 -0.000001265 17 6 -0.000000044 0.000001840 -0.000000119 18 6 0.000000341 -0.000001202 -0.000000848 19 6 0.000000096 -0.000000636 -0.000000952 20 6 0.000000296 0.000002238 -0.000000419 21 6 -0.000000445 -0.000001998 0.000002780 22 6 -0.000000191 -0.000002459 -0.000001297 23 6 -0.000000165 0.000000784 -0.000000743 24 6 -0.000000110 -0.000000190 -0.000000623 25 6 -0.000000147 0.000000030 0.000003686 26 6 -0.000000208 -0.000001354 -0.000000538 27 6 -0.000000082 0.000001353 0.000000328 28 6 0.000000430 -0.000000108 -0.000000449 29 6 -0.000000074 0.000002042 0.000000305 30 6 0.000000027 0.000001135 0.000000572 31 6 -0.000000274 0.000001953 0.000000958 32 1 0.000000161 -0.000001327 -0.000002316 33 1 -0.000000119 -0.000001406 0.000001439 34 1 0.000000057 -0.000002407 0.000000512 35 1 0.000000130 0.000001915 -0.000002331 36 1 0.000000268 0.000001438 -0.000002916 37 1 0.000000317 0.000000653 -0.000003931 38 1 -0.000000055 0.000001422 0.000001560 39 1 -0.000000031 0.000002791 0.000000113 40 1 0.000000054 -0.000001570 -0.000001370 41 1 0.000000002 0.000003307 -0.000000309 42 1 -0.000000062 -0.000003056 0.000002436 43 1 0.000000013 -0.000003508 -0.000001241 44 1 -0.000000324 0.000001049 0.000005244 45 1 0.000000043 -0.000002293 -0.000001173 46 1 -0.000000031 0.000001809 0.000000083 47 1 -0.000000019 -0.000000919 -0.000000353 48 1 0.000000002 0.000003213 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005244 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000101 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 93 94 DE= -2.73D-12 DEPred=-2.99D-11 R= 9.12D-02 Trust test= 9.12D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00270 0.00360 0.00600 0.00641 Eigenvalues --- 0.00856 0.01147 0.01246 0.01482 0.01518 Eigenvalues --- 0.01798 0.01871 0.01984 0.02092 0.02116 Eigenvalues --- 0.02149 0.02158 0.02176 0.02190 0.02199 Eigenvalues --- 0.02208 0.02214 0.02224 0.02239 0.02270 Eigenvalues --- 0.02273 0.02280 0.02316 0.02460 0.02509 Eigenvalues --- 0.02592 0.02730 0.03137 0.03713 0.03973 Eigenvalues --- 0.04606 0.04888 0.05232 0.05538 0.05603 Eigenvalues --- 0.05703 0.05760 0.05981 0.06565 0.06738 Eigenvalues --- 0.07535 0.08321 0.08354 0.09309 0.12582 Eigenvalues --- 0.14400 0.15040 0.15678 0.15953 0.15992 Eigenvalues --- 0.15999 0.16002 0.16006 0.16011 0.16019 Eigenvalues --- 0.16061 0.16073 0.16106 0.16263 0.17287 Eigenvalues --- 0.17797 0.19519 0.21397 0.21923 0.22176 Eigenvalues --- 0.22479 0.22738 0.23462 0.24056 0.24152 Eigenvalues --- 0.24383 0.24745 0.24904 0.25061 0.25159 Eigenvalues --- 0.25294 0.25839 0.26324 0.27328 0.27552 Eigenvalues --- 0.28421 0.28758 0.29558 0.31121 0.31571 Eigenvalues --- 0.32681 0.32860 0.33581 0.34187 0.34480 Eigenvalues --- 0.34504 0.34578 0.34646 0.34864 0.35256 Eigenvalues --- 0.35474 0.35478 0.35523 0.35579 0.35601 Eigenvalues --- 0.35641 0.35739 0.35936 0.36122 0.36162 Eigenvalues --- 0.37396 0.39940 0.41272 0.42336 0.42579 Eigenvalues --- 0.43124 0.43292 0.44748 0.45561 0.46250 Eigenvalues --- 0.46672 0.46802 0.47441 0.47570 0.47878 Eigenvalues --- 0.47981 0.49126 0.49896 0.50501 0.52459 Eigenvalues --- 0.52913 0.53557 0.54707 0.56483 0.60900 Eigenvalues --- 0.63023 0.65640 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.21213467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74491130D-04 Quartic linear search produced a step of -0.52221. Iteration 1 RMS(Cart)= 0.00012904 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78735 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000846 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-8.583860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745259 -1.570186 2.611306 2 9 0 -3.549751 -0.898600 1.750514 3 9 0 -6.946857 -0.979079 -1.466079 4 8 0 -0.786277 0.289502 -1.237543 5 7 0 -2.181925 2.002435 0.774037 6 7 0 1.563639 -1.046309 0.241190 7 7 0 -1.975636 2.737081 -0.338051 8 7 0 -3.800879 3.472891 0.762392 9 7 0 8.679483 0.813862 -1.719960 10 6 0 -1.504198 -0.187903 -0.127159 11 6 0 -0.870551 -1.549378 0.280182 12 6 0 -1.370815 0.828648 1.032164 13 6 0 -2.977444 -0.400215 -0.488843 14 6 0 -0.778632 -2.495169 -0.919850 15 6 0 0.492565 -1.364266 0.895642 16 6 0 -3.933674 -0.750493 0.461860 17 6 0 -3.426285 -0.253492 -1.801895 18 6 0 2.660467 -0.940660 1.072219 19 6 0 -5.271351 -0.950472 0.169942 20 6 0 -4.760394 -0.446086 -2.148562 21 6 0 -3.280170 2.444246 1.407441 22 6 0 2.404006 -1.185918 2.393548 23 6 0 -5.659016 -0.791102 -1.152028 24 6 0 3.964030 -0.574784 0.486989 25 6 0 -2.969905 3.607813 -0.299355 26 6 0 5.149514 -0.668393 1.227163 27 6 0 4.019601 -0.123323 -0.837470 28 6 0 6.364324 -0.310166 0.664800 29 6 0 5.230595 0.235846 -1.410028 30 6 0 6.406800 0.144726 -0.658333 31 6 0 7.665797 0.515462 -1.247043 32 1 0 -1.528057 -1.981964 1.042101 33 1 0 -0.323326 1.131754 1.105278 34 1 0 -1.695464 0.405621 1.982885 35 1 0 -0.109860 -2.072026 -1.669924 36 1 0 -1.764797 -2.646821 -1.364696 37 1 0 -0.385464 -3.463390 -0.602711 38 1 0 -1.011315 1.229694 -1.350449 39 1 0 -2.700270 0.009834 -2.562140 40 1 0 -5.980349 -1.217499 0.943262 41 1 0 -5.107005 -0.333160 -3.168541 42 1 0 -3.647087 1.993273 2.319003 43 1 0 3.081747 -1.154096 3.233504 44 1 0 -3.092028 4.364649 -1.060532 45 1 0 5.129150 -1.036367 2.247430 46 1 0 3.099780 -0.057384 -1.406789 47 1 0 7.281086 -0.385553 1.238634 48 1 0 5.272539 0.587737 -2.434725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431602 0.000000 3 F 8.726003 4.679025 0.000000 4 O 4.540670 4.239913 6.293987 0.000000 5 N 4.970672 3.352680 6.050796 2.988047 0.000000 6 N 2.561570 5.333538 8.680312 3.081095 4.858808 7 N 5.886809 4.478630 6.308355 2.866061 1.348703 8 N 7.036936 4.488806 5.889253 4.818872 2.187096 9 N 9.348555 12.826960 15.730912 9.492539 11.207271 10 C 3.803939 2.866188 5.660495 1.405802 2.463544 11 C 2.836443 3.124660 6.347926 2.385807 3.818242 12 C 3.567332 2.871790 6.371918 2.404981 1.449933 13 C 4.983800 2.364454 4.128718 2.416087 2.828506 14 C 3.955616 4.166411 6.375257 2.802745 5.006688 15 C 1.746356 4.157881 7.814800 2.986782 4.301437 16 C 5.213868 1.352761 3.584477 3.725006 3.277910 17 C 6.213839 3.612619 3.610218 2.753721 3.643221 18 C 2.536358 6.247292 9.937057 4.327626 5.674459 19 C 6.522568 2.337692 2.341945 4.861527 4.316150 20 C 7.364248 4.107702 2.351698 4.143024 4.602753 21 C 5.811112 3.371201 5.781079 4.225916 1.342587 22 C 1.716544 5.995271 10.118209 5.053671 5.815426 23 C 7.468895 3.589611 1.338842 4.991854 4.858368 24 C 3.982969 7.626157 11.091681 5.127028 6.670624 25 C 7.006144 4.984571 6.181988 4.081619 2.085742 26 C 4.703886 8.718033 12.396462 6.498150 7.815922 27 C 4.970793 8.037028 11.017744 4.840139 6.750906 28 C 6.078686 9.990691 13.497245 7.423584 8.854288 29 C 6.288968 9.400557 12.238036 6.019583 7.926943 30 C 6.759032 10.296795 13.425183 7.217811 8.903312 31 C 8.193329 11.695018 14.690517 8.455099 10.162356 32 H 2.792836 2.400577 6.054761 3.302510 4.046583 33 H 3.272686 3.866328 7.412062 2.532296 2.078989 34 H 3.202476 2.278897 6.433497 3.348323 2.061013 35 H 4.394542 4.990909 6.926804 2.494255 5.183399 36 H 4.823703 3.993353 5.444758 3.097687 5.134565 37 H 3.897776 4.704097 7.068881 3.827252 5.915906 38 H 5.159494 4.537540 6.334249 0.973320 2.545760 39 H 6.413476 4.488413 4.495865 2.344385 3.920359 40 H 6.938339 2.580922 2.606896 5.831410 4.982433 41 H 8.317803 5.190555 2.588560 4.773379 5.436452 42 H 5.663601 2.948828 5.835256 4.871970 2.129250 43 H 2.453454 6.800096 11.076534 6.085708 6.612027 44 H 7.964259 5.984420 6.601486 4.685578 3.126338 45 H 4.431238 8.694206 12.634214 6.992513 8.053385 46 H 4.896675 7.408945 10.089001 3.905177 6.074147 47 H 6.782671 10.855057 14.494900 8.465784 9.770717 48 H 7.114445 9.877157 12.357460 6.183157 8.238116 6 7 8 9 10 6 N 0.000000 7 N 5.213063 0.000000 8 N 7.033695 2.254751 0.000000 9 N 7.611938 10.915128 12.999690 0.000000 10 C 3.206893 2.970230 4.412194 10.356057 0.000000 11 C 2.485936 4.469582 5.834598 10.039355 1.555972 12 C 3.571011 2.425988 3.601390 10.420312 1.547643 13 C 4.644547 3.296815 4.152660 11.784464 1.531778 14 C 2.988886 5.398866 6.897946 10.052154 2.545247 15 C 1.294837 4.943184 6.469119 8.866298 2.533183 16 C 5.509687 4.078841 4.236145 12.895708 2.562382 17 C 5.449963 3.631907 4.538922 12.153007 2.550188 18 C 1.380146 6.083428 7.830991 6.863175 4.398817 19 C 6.836033 4.971705 4.698875 14.188389 3.855026 20 C 6.787088 4.600585 4.975208 13.505609 3.841293 21 C 6.083304 2.198705 1.321112 12.468845 3.526653 22 C 2.314812 6.483273 7.928794 7.765416 4.756476 23 C 7.360226 5.165068 5.029842 14.439218 4.321657 24 C 2.458584 6.850458 8.760898 5.388363 5.516192 25 C 6.519667 1.322211 1.355002 12.063686 4.072519 26 C 3.738110 8.050771 9.872982 4.831491 6.807124 27 C 2.836752 6.661397 8.755126 4.834419 5.569656 28 C 4.875236 8.935679 10.846769 3.508631 7.909221 29 C 4.221020 7.702927 9.836940 3.510697 6.868970 30 C 5.067930 8.779984 10.830136 2.596129 7.935785 31 C 6.472272 9.935748 12.011198 1.157693 9.264862 32 H 3.327986 4.937057 5.916029 10.937985 2.141587 33 H 3.008528 2.718529 4.206170 9.441059 2.157512 34 H 3.970309 3.301659 3.915421 11.023487 2.200260 35 H 2.739534 5.327525 7.091254 9.251130 2.806104 36 H 4.027281 5.484967 6.791245 11.008430 2.765084 37 H 3.217677 6.406601 7.851150 10.085455 3.493784 38 H 3.787333 2.055987 4.156645 9.706752 1.936221 39 H 5.211047 3.592985 4.925100 11.439166 2.720077 40 H 7.578519 5.772191 5.175186 15.037615 4.716121 41 H 7.525445 5.219533 5.625320 13.909756 4.717130 42 H 6.380284 3.225978 2.153127 13.024921 3.915764 43 H 3.357113 7.312618 8.653666 7.729445 5.767016 44 H 7.255906 2.101734 2.149595 12.313058 4.911020 45 H 4.091206 8.449947 10.113563 5.636346 7.096469 46 H 2.460393 5.891611 8.049055 5.655992 4.780282 47 H 5.841292 9.895640 11.744120 3.485311 8.893013 48 H 4.856600 7.845493 10.043534 3.488451 7.200739 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520113 2.530775 0.000000 14 C 1.530702 3.899846 3.067470 0.000000 15 C 1.507031 2.880919 3.858388 2.488151 0.000000 16 C 3.170795 3.063850 1.393164 3.860998 4.489597 17 C 3.542053 3.664406 1.395382 3.579551 4.885480 18 C 3.669598 4.402646 5.874950 4.267580 2.215947 19 C 4.442733 4.372971 2.449243 4.874245 5.824139 20 C 4.716664 4.819876 2.436325 4.643587 6.140343 21 C 4.798542 2.529155 3.431981 6.005980 5.385186 22 C 3.914223 4.490113 6.155121 4.777230 2.434982 23 C 5.055255 5.077692 2.789881 5.174544 6.508719 24 C 4.936171 5.543231 7.011903 5.306592 3.583483 25 C 5.598194 3.471857 4.012513 6.514068 6.175621 26 C 6.157442 6.692820 8.310478 6.564273 4.720309 27 C 5.215014 5.784321 7.011195 5.353081 4.121116 28 C 7.350306 7.827146 9.413162 7.635913 5.970089 29 C 6.577828 7.063592 8.284024 6.618876 5.506850 30 C 7.530647 7.988543 9.401581 7.659495 6.298418 31 C 8.914327 9.324871 10.709431 8.971027 7.718791 32 H 1.095429 2.815024 2.635610 2.162006 2.117998 33 H 2.858096 1.092910 3.454344 4.178878 2.634339 34 H 2.720607 1.090055 2.898670 4.204883 3.016964 35 H 2.157481 4.159951 3.523200 1.090374 2.728730 36 H 2.170180 4.240170 2.699050 1.092432 3.442348 37 H 2.162926 4.697373 4.014270 1.092066 2.724393 38 H 3.225216 2.442729 2.695298 3.756882 3.746360 39 H 3.722608 3.918791 2.131555 3.558771 4.902918 40 H 5.163318 5.044048 3.425830 5.671110 6.474753 41 H 5.596464 5.740630 3.423493 5.335326 6.995423 42 H 4.941287 2.862467 3.749827 6.234125 5.516860 43 H 4.949648 5.348128 7.151083 5.826779 3.494800 44 H 6.458188 4.454802 4.800406 7.240767 7.035367 45 H 6.334797 6.870567 8.579553 6.860149 4.840740 46 H 4.564586 5.169116 6.155713 4.606732 3.715736 47 H 8.289892 8.739125 10.402972 8.606311 6.867280 48 H 7.048088 7.497433 8.533740 6.958148 6.144087 16 17 18 19 20 16 C 0.000000 17 C 2.372559 0.000000 18 C 6.625058 6.766187 0.000000 19 C 1.383686 2.788941 7.982978 0.000000 20 C 2.755073 1.391803 8.104764 2.427126 0.000000 21 C 3.395225 4.195113 6.845519 4.125569 4.815624 22 C 6.639819 7.243166 1.368150 7.994433 8.515089 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899699 7.743318 1.475004 9.248456 9.114728 25 C 4.528039 4.168403 7.366879 5.127852 4.802033 26 C 9.115741 9.104486 2.508683 10.478154 10.471447 27 C 8.083080 7.509213 2.482378 9.381943 8.883212 28 C 10.309405 10.096723 3.779162 11.663782 11.475749 29 C 9.405352 8.679550 3.761818 10.686184 10.041430 30 C 10.439427 9.907364 4.267070 11.758601 11.281669 31 C 11.792825 11.132539 5.705488 13.096817 12.495900 32 H 2.764090 3.831344 4.316127 3.979558 4.794502 33 H 4.122069 4.472014 3.633045 5.449172 5.724039 34 H 2.942737 4.213636 4.649292 4.232342 5.214217 35 H 4.573019 3.784595 4.058823 5.593208 4.949771 36 H 3.411216 2.946135 5.332214 4.186721 3.798852 37 H 4.591613 4.581275 4.295026 5.548301 5.534780 38 H 3.968096 2.869795 4.905277 5.021217 4.183397 39 H 3.353201 1.083702 6.545953 3.872585 2.150121 40 H 2.153769 3.871490 8.646211 1.082591 3.412146 41 H 3.838057 2.167692 8.870553 3.399052 1.083166 42 H 3.325562 4.698777 7.067366 3.990280 5.210476 43 H 7.553875 8.277729 2.212280 8.899501 9.537666 44 H 5.402844 4.689197 8.110865 5.874865 5.206767 45 H 9.241469 9.497652 2.735813 10.606307 10.838646 46 H 7.310384 6.540955 2.668080 8.565017 7.904659 47 H 11.247551 11.131489 4.656818 12.610508 12.508956 48 H 9.743481 8.762287 4.632232 10.969229 10.090115 21 22 23 24 25 21 C 0.000000 22 C 6.816183 0.000000 23 C 4.762066 8.816990 0.000000 24 C 7.901912 2.538135 9.764026 0.000000 25 C 2.088853 7.688336 5.225785 8.135841 0.000000 26 C 8.987802 3.027556 11.067968 1.400711 9.302750 27 C 8.057214 3.765466 9.706725 1.400391 7.941293 28 C 10.057562 4.409039 12.169341 2.421373 10.168971 29 C 9.232999 4.947545 10.940970 2.420739 8.935992 30 C 10.168215 5.206433 12.112119 2.792236 10.002221 31 C 11.427190 6.620804 13.389055 4.230671 11.116604 32 H 4.774380 4.233346 4.826715 5.696607 5.926554 33 H 3.249133 3.803891 6.104293 4.655747 3.886932 34 H 2.645453 4.416706 5.193224 5.935383 4.133625 35 H 6.318049 4.859682 5.718576 4.846709 6.505297 36 H 5.991666 5.799789 4.319012 6.367224 6.458149 37 H 6.878967 4.684612 5.937442 5.333815 7.534804 38 H 3.772108 5.614011 5.071894 5.602355 3.255199 39 H 4.692570 7.214035 3.374032 7.351997 4.258914 40 H 4.573271 8.508921 2.162246 9.975567 5.821555 41 H 5.656052 9.385058 2.140269 9.782891 5.322659 42 H 1.081180 6.835828 4.883509 8.238950 3.149780 43 H 7.533694 1.079755 9.785989 2.942341 8.472270 44 H 3.132769 8.540835 5.760171 8.751044 1.080326 45 H 9.139852 2.733153 11.313752 2.160952 9.677252 46 H 7.408225 4.024954 8.793165 2.145000 7.176430 47 H 10.935099 5.075462 13.165333 3.406411 11.108339 48 H 9.558122 5.889529 11.092583 3.405886 9.034298 26 27 28 29 30 26 C 0.000000 27 C 2.415888 0.000000 28 C 1.385764 2.790958 0.000000 29 C 2.789085 1.386842 2.426599 0.000000 30 C 2.407702 2.408870 1.399790 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808059 6.145230 8.076320 7.524028 8.389055 33 H 5.762583 4.920417 6.855495 6.162422 7.027029 34 H 6.969816 6.395010 8.198163 7.714336 8.525889 35 H 6.166385 4.641430 7.104234 5.823597 6.957310 36 H 7.644580 6.332873 8.698357 7.566197 8.664103 37 H 6.465015 5.533150 7.557052 6.773199 7.691322 38 H 6.942812 5.234876 7.799516 6.320817 7.528918 39 H 8.742878 6.938940 9.627170 8.017298 9.304913 40 H 11.147016 10.216028 12.381104 11.547097 12.564323 41 H 11.163815 9.421935 12.094892 10.501529 11.793948 42 H 9.255094 8.556951 10.405314 9.788128 10.647173 43 H 2.921809 4.302893 4.252736 5.302063 5.281033 44 H 9.924116 8.412308 10.688931 9.297054 10.401790 45 H 1.084787 3.403139 2.134886 3.873734 3.386861 46 H 3.392999 1.083764 3.874613 2.150900 3.396677 47 H 2.150286 3.875081 1.084169 3.406767 2.155007 48 H 3.873296 2.150972 3.406653 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.351006 3.339253 0.000000 34 H 9.903419 2.571704 1.783319 0.000000 35 H 8.205776 3.061776 4.243998 4.689977 0.000000 36 H 9.947361 2.508137 4.738802 4.530840 1.778305 37 H 9.003845 2.491094 4.902697 4.834320 1.775047 38 H 8.707072 4.038077 2.552159 3.501182 3.437447 39 H 10.461381 4.281576 4.512041 4.671567 3.440991 40 H 13.929030 4.518526 6.127573 4.698465 6.482406 41 H 12.944372 5.766881 6.579900 6.222668 5.499178 42 H 11.953324 4.682230 3.641803 2.538197 6.704488 43 H 6.623914 5.170871 4.620495 5.178658 5.922208 44 H 11.427240 6.866336 4.775778 5.185237 7.120075 45 H 4.588474 6.831206 5.977855 6.980305 6.623101 46 H 4.604583 5.578346 4.409329 5.890554 3.798659 47 H 2.671782 8.954784 7.755455 9.042030 8.119728 48 H 2.672732 8.058523 6.643890 8.252364 6.052229 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949090 4.793312 0.000000 39 H 3.060523 4.610962 2.410149 0.000000 40 H 5.014031 6.223889 5.995095 4.955109 0.000000 41 H 4.447160 6.218904 4.745803 2.505542 4.295545 42 H 6.216360 6.996411 4.582054 5.353134 4.200694 43 H 6.845484 5.663120 6.591527 8.268974 9.347235 44 H 7.142463 8.295377 3.773772 4.623063 6.596815 45 H 7.947800 6.665186 7.468941 9.248044 11.187253 46 H 5.510995 4.939062 4.308230 5.914383 9.450785 47 H 9.680840 8.464019 8.836079 10.687829 13.290787 48 H 7.818659 7.195894 6.408946 7.994741 11.886848 41 42 43 44 45 41 H 0.000000 42 H 6.136513 0.000000 43 H 10.426685 7.484614 0.000000 44 H 5.529308 4.165666 9.327957 0.000000 45 H 11.601987 9.284728 2.275535 10.377926 0.000000 46 H 8.398281 7.975395 4.768167 7.616610 4.293025 47 H 13.148792 11.236146 4.712177 11.638388 2.464154 48 H 10.446122 10.204567 6.321580 9.280056 4.957908 46 47 48 46 H 0.000000 47 H 4.958758 0.000000 48 H 2.488718 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891749 0.0619748 0.0599661 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2239922667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 0.000007 -0.000003 Rot= 1.000000 0.000006 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 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 0.000000025 -0.000003431 -0.000001920 2 9 -0.000000070 -0.000002335 -0.000000946 3 9 0.000000089 0.000001204 -0.000001053 4 8 0.000000076 0.000001111 0.000000322 5 7 -0.000000348 -0.000001524 0.000002529 6 7 0.000000090 0.000000113 -0.000001003 7 7 -0.000000310 0.000000408 0.000003651 8 7 0.000000196 -0.000000727 0.000003876 9 7 -0.000000001 0.000002677 0.000001135 10 6 0.000000220 -0.000000090 0.000000033 11 6 0.000000032 -0.000000278 -0.000001619 12 6 0.000000089 -0.000001205 0.000001241 13 6 -0.000000081 0.000000267 -0.000000709 14 6 0.000000260 0.000000899 -0.000002813 15 6 0.000000118 -0.000000851 -0.000001336 16 6 -0.000000126 -0.000000898 -0.000000598 17 6 -0.000000034 0.000001873 -0.000000276 18 6 -0.000000145 -0.000001311 -0.000001233 19 6 0.000000076 -0.000000626 -0.000001006 20 6 -0.000000023 0.000002134 -0.000000312 21 6 0.000000224 -0.000002248 0.000003022 22 6 0.000000152 -0.000002510 -0.000001084 23 6 0.000000136 0.000000880 -0.000000923 24 6 -0.000000085 -0.000000311 -0.000000676 25 6 -0.000000988 0.000000402 0.000004099 26 6 0.000000234 -0.000000938 -0.000000583 27 6 -0.000000073 0.000001108 -0.000000098 28 6 -0.000000091 -0.000000379 -0.000000067 29 6 0.000000077 0.000001985 0.000000603 30 6 0.000000095 0.000001311 0.000000217 31 6 -0.000000161 0.000001935 0.000000765 32 1 0.000000204 -0.000001280 -0.000002256 33 1 -0.000000095 -0.000001381 0.000001532 34 1 -0.000000071 -0.000002511 0.000000489 35 1 0.000000190 0.000001976 -0.000002314 36 1 0.000000230 0.000001476 -0.000002953 37 1 0.000000245 0.000000669 -0.000003938 38 1 -0.000000116 0.000001507 0.000001566 39 1 0.000000080 0.000002808 0.000000190 40 1 0.000000088 -0.000001576 -0.000001341 41 1 0.000000008 0.000003315 -0.000000291 42 1 -0.000000265 -0.000003007 0.000002451 43 1 0.000000050 -0.000003598 -0.000001171 44 1 -0.000000277 0.000001025 0.000005199 45 1 0.000000071 -0.000002187 -0.000001051 46 1 0.000000034 0.000001826 0.000000117 47 1 0.000000020 -0.000000906 -0.000000294 48 1 -0.000000048 0.000003198 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005199 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000120 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 17 93 95 DE= 5.50D-11 DEPred=-8.58D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 5.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00197 0.00282 0.00367 0.00558 0.00614 Eigenvalues --- 0.00858 0.01062 0.01262 0.01482 0.01514 Eigenvalues --- 0.01775 0.01865 0.01963 0.02093 0.02112 Eigenvalues --- 0.02148 0.02159 0.02186 0.02191 0.02201 Eigenvalues --- 0.02208 0.02217 0.02221 0.02239 0.02270 Eigenvalues --- 0.02275 0.02281 0.02305 0.02421 0.02506 Eigenvalues --- 0.02573 0.02700 0.03040 0.03675 0.04030 Eigenvalues --- 0.04365 0.04893 0.05233 0.05474 0.05575 Eigenvalues --- 0.05657 0.05753 0.05979 0.06690 0.06920 Eigenvalues --- 0.07590 0.08313 0.08370 0.09292 0.12618 Eigenvalues --- 0.14496 0.14674 0.15775 0.15969 0.15999 Eigenvalues --- 0.15999 0.16002 0.16006 0.16010 0.16016 Eigenvalues --- 0.16078 0.16090 0.16116 0.16278 0.17259 Eigenvalues --- 0.17835 0.19346 0.21234 0.21860 0.22258 Eigenvalues --- 0.22506 0.22735 0.23476 0.24067 0.24127 Eigenvalues --- 0.24357 0.24814 0.24909 0.25040 0.25177 Eigenvalues --- 0.25315 0.25859 0.26299 0.27119 0.27695 Eigenvalues --- 0.28576 0.28665 0.29494 0.30809 0.31540 Eigenvalues --- 0.32187 0.33020 0.33858 0.34231 0.34493 Eigenvalues --- 0.34551 0.34579 0.34678 0.34887 0.35265 Eigenvalues --- 0.35476 0.35493 0.35528 0.35583 0.35628 Eigenvalues --- 0.35639 0.35730 0.35931 0.36181 0.36265 Eigenvalues --- 0.37198 0.39909 0.41127 0.42260 0.42630 Eigenvalues --- 0.43167 0.43419 0.44584 0.45839 0.46492 Eigenvalues --- 0.46717 0.46860 0.47491 0.47630 0.47942 Eigenvalues --- 0.48117 0.49682 0.49903 0.51561 0.52381 Eigenvalues --- 0.53008 0.53764 0.54731 0.56573 0.61098 Eigenvalues --- 0.64297 0.66132 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.18531248D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40869 0.59131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 0.00000 -0.00000 0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 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-0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13245 0.00000 -0.00001 -0.00000 -0.00001 -3.13246 D102 0.02356 -0.00000 -0.00002 -0.00000 -0.00002 0.02354 D103 0.00880 0.00000 -0.00001 0.00000 -0.00001 0.00880 D104 -3.11837 -0.00000 -0.00002 0.00000 -0.00002 -3.11838 D105 3.13404 0.00000 0.00001 0.00000 0.00001 3.13404 D106 -0.00530 -0.00000 0.00001 -0.00000 0.00001 -0.00530 D107 -0.00723 0.00000 0.00001 -0.00000 0.00001 -0.00722 D108 3.13661 -0.00000 0.00001 -0.00000 0.00001 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 0.00000 -0.00000 -3.13908 D111 3.12286 0.00000 0.00001 -0.00000 0.00001 3.12287 D112 -0.01174 0.00000 0.00001 0.00000 0.00001 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 0.00000 -0.00000 -3.13970 D119 3.13315 0.00000 0.00001 -0.00000 0.00001 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 -0.00000 0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 -0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000520 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.181153D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570290 2.611275 2 9 0 -3.549744 -0.898613 1.750512 3 9 0 -6.946877 -0.979046 -1.466053 4 8 0 -0.786285 0.289485 -1.237564 5 7 0 -2.181892 2.002425 0.774038 6 7 0 1.563627 -1.046309 0.241182 7 7 0 -1.975600 2.737078 -0.338045 8 7 0 -3.800801 3.472931 0.762436 9 7 0 8.679460 0.813923 -1.719942 10 6 0 -1.504200 -0.187918 -0.127175 11 6 0 -0.870559 -1.549399 0.280155 12 6 0 -1.370798 0.828625 1.032153 13 6 0 -2.977451 -0.400218 -0.488847 14 6 0 -0.778639 -2.495179 -0.919887 15 6 0 0.492556 -1.364300 0.895621 16 6 0 -3.933676 -0.750494 0.461862 17 6 0 -3.426303 -0.253481 -1.801894 18 6 0 2.660455 -0.940685 1.072214 19 6 0 -5.271357 -0.950462 0.169954 20 6 0 -4.760416 -0.446064 -2.148550 21 6 0 -3.280112 2.444264 1.407466 22 6 0 2.403996 -1.185999 2.393533 23 6 0 -5.659032 -0.791081 -1.152012 24 6 0 3.964016 -0.574783 0.486993 25 6 0 -2.969844 3.607838 -0.299325 26 6 0 5.149482 -0.668246 1.227215 27 6 0 4.019605 -0.123447 -0.837508 28 6 0 6.364289 -0.310005 0.664856 29 6 0 5.230596 0.235736 -1.410062 30 6 0 6.406782 0.144757 -0.658322 31 6 0 7.665776 0.515509 -1.247028 32 1 0 -1.528069 -1.981990 1.042068 33 1 0 -0.323304 1.131715 1.105265 34 1 0 -1.695449 0.405595 1.982872 35 1 0 -0.109857 -2.072033 -1.669950 36 1 0 -1.764802 -2.646816 -1.364742 37 1 0 -0.385483 -3.463406 -0.602754 38 1 0 -1.011314 1.229681 -1.350462 39 1 0 -2.700292 0.009847 -2.562142 40 1 0 -5.980350 -1.217489 0.943278 41 1 0 -5.107035 -0.333128 -3.168526 42 1 0 -3.647028 1.993294 2.319030 43 1 0 3.081735 -1.154218 3.233491 44 1 0 -3.091957 4.364685 -1.060493 45 1 0 5.129109 -1.036107 2.247522 46 1 0 3.099797 -0.057615 -1.406862 47 1 0 7.281037 -0.385278 1.238728 48 1 0 5.272551 0.587528 -2.434793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540698 4.239916 6.293987 0.000000 5 N 4.970705 3.352693 6.050807 2.988047 0.000000 6 N 2.561569 5.333522 8.680314 3.081092 4.858769 7 N 5.886845 4.478644 6.308373 2.866063 1.348703 8 N 7.036966 4.488845 5.889317 4.818883 2.187096 9 N 9.348561 12.826936 15.730913 9.492527 11.207205 10 C 3.803958 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124661 6.347927 2.385806 3.818242 12 C 3.567364 2.871794 6.371920 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166423 6.375274 2.802736 5.006690 15 C 1.746355 4.157872 7.814800 2.986791 4.301430 16 C 5.213866 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612620 3.610218 2.753720 3.643226 18 C 2.536359 6.247275 9.937057 4.327634 5.674428 19 C 6.522562 2.337692 2.341945 4.861527 4.316162 20 C 7.364251 4.107702 2.351698 4.143023 4.602761 21 C 5.811140 3.371233 5.781119 4.225923 1.342586 22 C 1.716544 5.995255 10.118204 5.053693 5.815426 23 C 7.468892 3.589610 1.338842 4.991853 4.858379 24 C 3.982971 7.626136 11.091682 5.127029 6.670577 25 C 7.006179 4.984599 6.182035 4.081628 2.085744 26 C 4.703887 8.717996 12.396459 6.498132 7.815811 27 C 4.970799 8.037025 11.017751 4.840159 6.750924 28 C 6.078688 9.990654 13.497242 7.423564 8.854178 29 C 6.288974 9.400551 12.238042 6.019594 7.926946 30 C 6.759037 10.296773 13.425185 7.217804 8.903253 31 C 8.193334 11.694994 14.690517 8.455088 10.162293 32 H 2.792829 2.400577 6.054754 3.302508 4.046590 33 H 3.272722 3.866329 7.412066 2.532302 2.078990 34 H 3.202504 2.278894 6.433491 3.348323 2.061013 35 H 4.394524 4.990922 6.926835 2.494250 5.183398 36 H 4.823690 3.993375 5.444780 3.097666 5.134568 37 H 3.897747 4.704102 7.068891 3.827247 5.915907 38 H 5.159527 4.537544 6.334252 0.973320 2.545759 39 H 6.413489 4.488413 4.495865 2.344381 3.920358 40 H 6.938328 2.580920 2.606897 5.831411 4.982446 41 H 8.317808 5.190555 2.588559 4.773378 5.436458 42 H 5.663626 2.948865 5.835295 4.871978 2.129250 43 H 2.453452 6.800079 11.076528 6.085737 6.612040 44 H 7.964294 5.984449 6.601541 4.685588 3.126339 45 H 4.431239 8.694160 12.634213 6.992490 8.053234 46 H 4.896682 7.408961 10.089014 3.905225 6.074236 47 H 6.782671 10.855010 14.494893 8.465755 9.770573 48 H 7.114452 9.877160 12.357469 6.183178 8.238159 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611935 10.915058 12.999595 0.000000 10 C 3.206881 2.970233 4.412211 10.356038 0.000000 11 C 2.485937 4.469583 5.834614 10.039350 1.555972 12 C 3.570975 2.425989 3.601392 10.420265 1.547642 13 C 4.644542 3.296827 4.152697 11.784453 1.531779 14 C 2.988898 5.398867 6.897972 10.052158 2.545247 15 C 1.294836 4.943180 6.469116 8.866297 2.533184 16 C 5.509678 4.078856 4.236192 12.895692 2.562384 17 C 5.449967 3.631919 4.538963 12.153007 2.550188 18 C 1.380146 6.083402 7.830952 6.863177 4.398812 19 C 6.836027 4.971723 4.698934 14.188378 3.855027 20 C 6.787093 4.600599 4.975261 13.505611 3.841294 21 C 6.083266 2.198704 1.321112 12.468763 3.526666 22 C 2.314811 6.483279 7.928784 7.765425 4.756483 23 C 7.360227 5.165086 5.029903 14.439215 4.321658 24 C 2.458583 6.850413 8.760837 5.388365 5.516181 25 C 6.519631 1.322211 1.355001 12.063598 4.072532 26 C 3.738121 8.050657 9.872839 4.831491 6.807097 27 C 2.836736 6.661423 8.755142 4.834419 5.569663 28 C 4.875243 8.935563 10.846621 3.508631 7.909193 29 C 4.221008 7.702935 9.836937 3.510697 6.868970 30 C 5.067928 8.779923 10.830054 2.596129 7.935769 31 C 6.472269 9.935681 12.011107 1.157693 9.264844 32 H 3.327987 4.937063 5.916052 10.937983 2.141586 33 H 3.008478 2.718533 4.206164 9.441004 2.157512 34 H 3.970275 3.301659 3.915421 11.023444 2.200257 35 H 2.739541 5.327525 7.091276 9.251126 2.806107 36 H 4.027289 5.484967 6.791280 11.008428 2.765080 37 H 3.217704 6.406602 7.851173 10.085477 3.493784 38 H 3.787318 2.055987 4.156652 9.706723 1.936221 39 H 5.211055 3.592990 4.925129 11.439170 2.720075 40 H 7.578511 5.772210 5.175247 15.037600 4.716122 41 H 7.525455 5.219546 5.625370 13.909766 4.717131 42 H 6.380248 3.225977 2.153127 13.024842 3.915778 43 H 3.357113 7.312639 8.653666 7.729463 5.767028 44 H 7.255872 2.101735 2.149595 12.312963 4.911034 45 H 4.091230 8.449791 10.113368 5.636344 7.096435 46 H 2.460362 5.891718 8.049154 5.655991 4.780310 47 H 5.841304 9.895486 11.743925 3.485312 8.892976 48 H 4.856581 7.845548 10.043583 3.488452 7.200748 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880911 3.858388 2.488150 0.000000 16 C 3.170796 3.063853 1.393164 3.861012 4.489592 17 C 3.542055 3.664406 1.395382 3.579563 4.885485 18 C 3.669599 4.402620 5.874948 4.267585 2.215947 19 C 4.442734 4.372974 2.449243 4.874261 5.824135 20 C 4.716666 4.819877 2.436325 4.643602 6.140346 21 C 4.798554 2.529156 3.432009 6.006000 5.385180 22 C 3.914222 4.490114 6.155123 4.777224 2.434981 23 C 5.055257 5.077694 2.789881 5.174560 6.508719 24 C 4.936171 5.543193 7.011898 5.306600 3.583483 25 C 5.598204 3.471860 4.012541 6.514084 6.175619 26 C 6.157455 6.692736 8.310461 6.564324 4.720318 27 C 5.214999 5.784333 7.011202 5.353040 4.121107 28 C 7.350314 7.827065 9.413144 7.635955 5.970095 29 C 6.577814 7.063592 8.284028 6.618842 5.506842 30 C 7.530645 7.988500 9.401572 7.659501 6.298417 31 C 8.914323 9.324826 10.709420 8.971032 7.718790 32 H 1.095429 2.815028 2.635605 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178867 2.634325 34 H 2.720604 1.090055 2.898664 4.204882 3.016954 35 H 2.157481 4.159945 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699059 1.092432 3.442347 37 H 2.162927 4.697371 4.014275 1.092066 2.724395 38 H 3.225214 2.442729 2.695301 3.756875 3.746364 39 H 3.722609 3.918789 2.131554 3.558779 4.902926 40 H 5.163318 5.044051 3.425830 5.671126 6.474746 41 H 5.596467 5.740630 3.423493 5.335341 6.995429 42 H 4.941302 2.862469 3.749854 6.234150 5.516855 43 H 4.949646 5.348140 7.151088 5.826767 3.494799 44 H 6.458199 4.454804 4.800436 7.240783 7.035367 45 H 6.334826 6.870453 8.579533 6.860237 4.840761 46 H 4.564557 5.169181 6.155736 4.606639 3.715718 47 H 8.289907 8.739020 10.402947 8.606373 6.867290 48 H 7.048064 7.497461 8.533750 6.958083 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395260 4.195139 6.845481 4.125610 4.815657 22 C 6.639812 7.243174 1.368150 7.994424 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743323 1.475005 9.248447 9.114734 25 C 4.528073 4.168435 7.366848 5.127894 4.802073 26 C 9.115717 9.104483 2.508685 10.478136 10.471448 27 C 8.083082 7.509227 2.482378 9.381945 8.883224 28 C 10.309380 10.096719 3.779164 11.663763 11.475749 29 C 9.405351 8.679560 3.761819 10.686184 10.041441 30 C 10.439414 9.907367 4.267072 11.758592 11.281674 31 C 11.792810 11.132540 5.705491 13.096806 12.495904 32 H 2.764085 3.831338 4.316128 3.979553 4.794495 33 H 4.122071 4.472018 3.633009 5.449174 5.724043 34 H 2.942732 4.213631 4.649266 4.232337 5.214210 35 H 4.573038 3.784621 4.058823 5.593233 4.949801 36 H 3.411237 2.946140 5.332217 4.186746 3.798864 37 H 4.591620 4.581282 4.295042 5.548309 5.534788 38 H 3.968099 2.869797 4.905276 5.021221 4.183400 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325600 4.698801 7.067328 3.990323 5.210506 43 H 7.553867 8.277740 2.212282 8.899490 9.537672 44 H 5.402880 4.689234 8.110835 5.874911 5.206815 45 H 9.241441 9.497649 2.735819 10.606287 10.838648 46 H 7.310401 6.540978 2.668080 8.565031 7.904679 47 H 11.247519 11.131481 4.656820 12.610483 12.508954 48 H 9.743486 8.762301 4.632232 10.969235 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816173 0.000000 23 C 4.762105 8.816987 0.000000 24 C 7.901855 2.538138 9.764025 0.000000 25 C 2.088854 7.688336 5.225830 8.135787 0.000000 26 C 8.987673 3.027551 11.067962 1.400711 9.302616 27 C 8.057227 3.765479 9.706732 1.400391 7.941317 28 C 10.057432 4.409038 12.169334 2.421374 10.168833 29 C 9.232996 4.947559 10.940975 2.420740 8.935996 30 C 10.168143 5.206442 12.112118 2.792238 10.002146 31 C 11.427112 6.620812 13.389052 4.230673 11.116521 32 H 4.774400 4.233343 4.826708 5.696607 5.926570 33 H 3.249126 3.803892 6.104297 4.655697 3.886931 34 H 2.645452 4.416702 5.193218 5.935347 4.133627 35 H 6.318065 4.859671 5.718605 4.846711 6.505311 36 H 5.991694 5.799784 4.319032 6.367229 6.458169 37 H 6.878985 4.684604 5.937451 5.333839 7.534819 38 H 3.772111 5.614031 5.071898 5.602342 3.255205 39 H 4.692587 7.214050 3.374033 7.352008 4.258937 40 H 4.573313 8.508906 2.162246 9.975554 5.821597 41 H 5.656081 9.385066 2.140269 9.782903 5.322698 42 H 1.081180 6.835813 4.883547 8.238894 3.149780 43 H 7.533693 1.079755 9.785986 2.942349 8.472283 44 H 3.132769 8.540836 5.760223 8.750990 1.080327 45 H 9.139675 2.733136 11.313746 2.160954 9.677070 46 H 7.408312 4.024971 8.793180 2.145000 7.176540 47 H 10.934927 5.075456 13.165321 3.406412 11.108156 48 H 9.558162 5.889545 11.092592 3.405886 9.034355 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145215 8.076331 7.524014 8.389055 33 H 5.762475 4.920432 6.855393 6.162423 7.026976 34 H 6.969737 6.395019 8.198087 7.714334 8.525849 35 H 6.166427 4.641379 7.104268 5.823554 6.957308 36 H 7.644626 6.332829 8.698395 7.566158 8.664104 37 H 6.465102 5.533103 7.557129 6.773163 7.691346 38 H 6.942762 5.234904 7.799465 6.320832 7.528895 39 H 8.742882 6.938958 9.627172 8.017312 9.304920 40 H 11.146993 10.216027 12.381080 11.547094 12.564310 41 H 11.163825 9.421951 12.094901 10.501544 11.793960 42 H 9.254968 8.556961 10.405188 9.788122 10.647103 43 H 2.921796 4.302920 4.252734 5.302090 5.281050 44 H 9.923977 8.412334 10.688786 9.297059 10.401711 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350952 3.339253 0.000000 34 H 9.903377 2.571709 1.783319 0.000000 35 H 8.205773 3.061776 4.243982 4.689973 0.000000 36 H 9.947359 2.508141 4.738792 4.530843 1.778305 37 H 9.003868 2.491091 4.902687 4.834319 1.775048 38 H 8.707045 4.038076 2.552166 3.501181 3.437443 39 H 10.461385 4.281571 4.512044 4.671560 3.441015 40 H 13.929016 4.518520 6.127574 4.698460 6.482430 41 H 12.944383 5.766875 6.579904 6.222662 5.499210 42 H 11.953248 4.682254 3.641797 2.538198 6.704507 43 H 6.623932 5.170864 4.620511 5.178663 5.922193 44 H 11.427151 6.866352 4.775777 5.185239 7.120091 45 H 4.588472 6.831239 5.977709 6.980196 6.623178 46 H 4.604583 5.578317 4.409412 5.890607 3.798549 47 H 2.671784 8.954803 7.755325 9.041932 8.119781 48 H 2.672732 8.058499 6.643925 8.252387 6.052154 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060517 4.610968 2.410148 0.000000 40 H 5.014058 6.223897 5.995098 4.955109 0.000000 41 H 4.447169 6.218913 4.745805 2.505543 4.295545 42 H 6.216396 6.996433 4.582059 5.353150 4.200739 43 H 6.845475 5.663103 6.591558 8.268993 9.347217 44 H 7.142483 8.295393 3.773779 4.623091 6.596861 45 H 7.947883 6.665327 7.468873 9.248049 11.187226 46 H 5.510904 4.938945 4.308311 5.914411 9.450796 47 H 9.680899 8.464127 8.836010 10.687827 13.290757 48 H 7.818588 7.195817 6.408985 7.994758 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136540 0.000000 43 H 10.426695 7.484605 0.000000 44 H 5.529357 4.165666 9.327972 0.000000 45 H 11.602000 9.284555 2.275484 10.377738 0.000000 46 H 8.398302 7.975472 4.768201 7.616727 4.293026 47 H 13.148799 11.235980 4.712163 11.638194 2.464150 48 H 10.446137 10.204602 6.321613 9.280119 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2228820373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 -0.000005 0.000002 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1662 1509. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 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 0.000000125 -0.000002904 -0.000001734 2 9 0.000000086 -0.000002306 -0.000001037 3 9 0.000000119 0.000001177 -0.000001051 4 8 -0.000000031 0.000001467 0.000000466 5 7 -0.000000144 -0.000000939 0.000002394 6 7 0.000000140 -0.000000245 -0.000001202 7 7 -0.000000129 0.000000164 0.000003037 8 7 -0.000000434 -0.000001409 0.000004151 9 7 -0.000000010 0.000002644 0.000001110 10 6 -0.000000032 -0.000000031 -0.000000134 11 6 0.000000131 -0.000000464 -0.000001669 12 6 -0.000000165 -0.000001364 0.000001059 13 6 0.000000177 0.000000391 -0.000000308 14 6 0.000000186 0.000001032 -0.000002839 15 6 0.000000009 -0.000001107 -0.000001343 16 6 -0.000000064 -0.000000926 -0.000000656 17 6 0.000000014 0.000001848 -0.000000180 18 6 0.000000002 -0.000000997 -0.000000982 19 6 0.000000180 -0.000000606 -0.000000934 20 6 -0.000000003 0.000002138 -0.000000400 21 6 -0.000000307 -0.000001827 0.000003125 22 6 0.000000073 -0.000002704 -0.000001253 23 6 0.000000002 0.000000946 -0.000000979 24 6 0.000000062 -0.000000287 -0.000000515 25 6 -0.000000073 0.000000135 0.000004545 26 6 -0.000000029 -0.000001131 -0.000000591 27 6 0.000000009 0.000001260 0.000000076 28 6 0.000000110 -0.000000323 -0.000000155 29 6 -0.000000076 0.000002054 0.000000328 30 6 -0.000000091 0.000001203 0.000000368 31 6 0.000000014 0.000002024 0.000000780 32 1 0.000000124 -0.000001364 -0.000002243 33 1 -0.000000153 -0.000001319 0.000001404 34 1 -0.000000060 -0.000002486 0.000000607 35 1 0.000000124 0.000001906 -0.000002277 36 1 0.000000161 0.000001448 -0.000003009 37 1 0.000000246 0.000000655 -0.000003914 38 1 -0.000000049 0.000001523 0.000001547 39 1 -0.000000013 0.000002755 0.000000078 40 1 0.000000059 -0.000001569 -0.000001379 41 1 0.000000034 0.000003316 -0.000000289 42 1 -0.000000138 -0.000003017 0.000002449 43 1 0.000000068 -0.000003598 -0.000001181 44 1 -0.000000290 0.000000953 0.000005179 45 1 0.000000042 -0.000002284 -0.000001093 46 1 -0.000000003 0.000001872 0.000000083 47 1 0.000000013 -0.000000933 -0.000000313 48 1 -0.000000017 0.000003231 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005179 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000049 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= -1.26D-10 DEPred=-1.18D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00203 0.00289 0.00371 0.00565 0.00615 Eigenvalues --- 0.00876 0.01039 0.01264 0.01475 0.01512 Eigenvalues --- 0.01753 0.01863 0.01960 0.02092 0.02111 Eigenvalues --- 0.02148 0.02159 0.02183 0.02190 0.02199 Eigenvalues --- 0.02208 0.02215 0.02221 0.02239 0.02270 Eigenvalues --- 0.02274 0.02281 0.02300 0.02431 0.02505 Eigenvalues --- 0.02588 0.02713 0.03036 0.03643 0.04047 Eigenvalues --- 0.04485 0.04887 0.05231 0.05483 0.05572 Eigenvalues --- 0.05655 0.05753 0.05968 0.06646 0.06936 Eigenvalues --- 0.07574 0.08348 0.08455 0.09296 0.12632 Eigenvalues --- 0.14349 0.14743 0.15750 0.15965 0.15999 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16015 Eigenvalues --- 0.16071 0.16095 0.16099 0.16262 0.17279 Eigenvalues --- 0.17804 0.19368 0.21206 0.21835 0.22311 Eigenvalues --- 0.22549 0.22704 0.23475 0.24066 0.24133 Eigenvalues --- 0.24394 0.24824 0.24913 0.25032 0.25157 Eigenvalues --- 0.25319 0.25862 0.26353 0.27059 0.27646 Eigenvalues --- 0.28547 0.28760 0.29544 0.30859 0.31538 Eigenvalues --- 0.32526 0.33129 0.33823 0.34219 0.34495 Eigenvalues --- 0.34563 0.34580 0.34660 0.34901 0.35241 Eigenvalues --- 0.35471 0.35478 0.35527 0.35568 0.35620 Eigenvalues --- 0.35639 0.35731 0.35926 0.36159 0.36291 Eigenvalues --- 0.37215 0.39799 0.41151 0.42220 0.42607 Eigenvalues --- 0.43163 0.43457 0.44597 0.45824 0.46442 Eigenvalues --- 0.46723 0.46850 0.47483 0.47614 0.47918 Eigenvalues --- 0.48108 0.49394 0.49934 0.51161 0.52358 Eigenvalues --- 0.52957 0.53663 0.54691 0.56613 0.61095 Eigenvalues --- 0.64643 0.65938 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.11622864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80667 0.19333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 0.00000 -0.00000 0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R45 2.62075 0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 -0.00000 0.00000 -0.00000 1.94742 A17 1.85792 0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 -0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 -0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 0.00000 2.11485 A38 2.17967 0.00000 -0.00000 0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 -0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 -0.00000 0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 -0.00000 -0.00000 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3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.443396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570277 2.611279 2 9 0 -3.549741 -0.898613 1.750514 3 9 0 -6.946877 -0.979049 -1.466049 4 8 0 -0.786285 0.289484 -1.237564 5 7 0 -2.181894 2.002427 0.774033 6 7 0 1.563629 -1.046311 0.241182 7 7 0 -1.975602 2.737076 -0.338053 8 7 0 -3.800811 3.472924 0.762420 9 7 0 8.679464 0.813921 -1.719939 10 6 0 -1.504199 -0.187918 -0.127175 11 6 0 -0.870558 -1.549398 0.280159 12 6 0 -1.370798 0.828628 1.032151 13 6 0 -2.977451 -0.400218 -0.488846 14 6 0 -0.778639 -2.495180 -0.919881 15 6 0 0.492557 -1.364297 0.895623 16 6 0 -3.933674 -0.750495 0.461864 17 6 0 -3.426303 -0.253482 -1.801892 18 6 0 2.660457 -0.940682 1.072214 19 6 0 -5.271355 -0.950464 0.169958 20 6 0 -4.760417 -0.446065 -2.148548 21 6 0 -3.280118 2.444262 1.407456 22 6 0 2.403997 -1.185989 2.393535 23 6 0 -5.659032 -0.791083 -1.152008 24 6 0 3.964018 -0.574783 0.486993 25 6 0 -2.969849 3.607833 -0.299338 26 6 0 5.149487 -0.668276 1.227205 27 6 0 4.019603 -0.123419 -0.837498 28 6 0 6.364295 -0.310035 0.664847 29 6 0 5.230595 0.235764 -1.410052 30 6 0 6.406785 0.144756 -0.658321 31 6 0 7.665779 0.515508 -1.247026 32 1 0 -1.528067 -1.981987 1.042072 33 1 0 -0.323305 1.131720 1.105262 34 1 0 -1.695449 0.405600 1.982871 35 1 0 -0.109858 -2.072037 -1.669946 36 1 0 -1.764803 -2.646818 -1.364735 37 1 0 -0.385483 -3.463407 -0.602747 38 1 0 -1.011311 1.229680 -1.350462 39 1 0 -2.700293 0.009845 -2.562141 40 1 0 -5.980347 -1.217491 0.943282 41 1 0 -5.107037 -0.333130 -3.168522 42 1 0 -3.647034 1.993294 2.319020 43 1 0 3.081736 -1.154201 3.233493 44 1 0 -3.091964 4.364676 -1.060509 45 1 0 5.129116 -1.036162 2.247503 46 1 0 3.099793 -0.057565 -1.406846 47 1 0 7.281045 -0.385332 1.238712 48 1 0 5.272548 0.587579 -2.434775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431593 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540695 4.239915 6.293987 0.000000 5 N 4.970701 3.352694 6.050804 2.988046 0.000000 6 N 2.561569 5.333521 8.680315 3.081093 4.858772 7 N 5.886841 4.478645 6.308370 2.866061 1.348703 8 N 7.036962 4.488842 5.889301 4.818879 2.187096 9 N 9.348559 12.826936 15.730916 9.492529 11.207209 10 C 3.803955 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347927 2.385806 3.818242 12 C 3.567360 2.871794 6.371919 2.404982 1.449933 13 C 4.983806 2.364455 4.128718 2.416087 2.828511 14 C 3.955601 4.166419 6.375273 2.802737 5.006690 15 C 1.746355 4.157869 7.814799 2.986791 4.301430 16 C 5.213864 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612620 3.610218 2.753721 3.643223 18 C 2.536359 6.247273 9.937057 4.327634 5.674431 19 C 6.522559 2.337692 2.341945 4.861527 4.316161 20 C 7.364251 4.107702 2.351698 4.143024 4.602757 21 C 5.811137 3.371231 5.781108 4.225921 1.342587 22 C 1.716544 5.995253 10.118204 5.053692 5.815426 23 C 7.468890 3.589610 1.338842 4.991854 4.858376 24 C 3.982970 7.626135 11.091683 5.127030 6.670580 25 C 7.006175 4.984598 6.182026 4.081624 2.085743 26 C 4.703887 8.717998 12.396460 6.498137 7.815828 27 C 4.970798 8.037021 11.017752 4.840155 6.750912 28 C 6.078688 9.990656 13.497243 7.423569 8.854193 29 C 6.288973 9.400547 12.238044 6.019591 7.926936 30 C 6.759036 10.296772 13.425187 7.217805 8.903257 31 C 8.193333 11.694994 14.690520 8.455091 10.162297 32 H 2.792829 2.400574 6.054754 3.302509 4.046589 33 H 3.272719 3.866328 7.412064 2.532301 2.078989 34 H 3.202500 2.278895 6.433490 3.348323 2.061013 35 H 4.394526 4.990918 6.926834 2.494251 5.183398 36 H 4.823692 3.993370 5.444778 3.097667 5.134567 37 H 3.897751 4.704098 7.068890 3.827248 5.915907 38 H 5.159522 4.537545 6.334255 0.973320 2.545757 39 H 6.413489 4.488413 4.495865 2.344383 3.920354 40 H 6.938325 2.580921 2.606896 5.831411 4.982446 41 H 8.317808 5.190555 2.588559 4.773379 5.436454 42 H 5.663623 2.948862 5.835283 4.871976 2.129250 43 H 2.453452 6.800077 11.076527 6.085734 6.612038 44 H 7.964290 5.984448 6.601531 4.685583 3.126338 45 H 4.431238 8.694163 12.634212 6.992496 8.053260 46 H 4.896681 7.408953 10.089014 3.905214 6.074209 47 H 6.782671 10.855014 14.494895 8.465762 9.770595 48 H 7.114450 9.877155 12.357471 6.183173 8.238140 6 7 8 9 10 6 N 0.000000 7 N 5.213030 0.000000 8 N 7.033661 2.254750 0.000000 9 N 7.611936 10.915062 12.999602 0.000000 10 C 3.206882 2.970232 4.412206 10.356040 0.000000 11 C 2.485937 4.469582 5.834610 10.039352 1.555972 12 C 3.570978 2.425989 3.601391 10.420268 1.547642 13 C 4.644543 3.296825 4.152688 11.784455 1.531779 14 C 2.988898 5.398866 6.897966 10.052161 2.545247 15 C 1.294837 4.943180 6.469116 8.866298 2.533184 16 C 5.509678 4.078856 4.236184 12.895694 2.562384 17 C 5.449968 3.631914 4.538949 12.153010 2.550189 18 C 1.380146 6.083404 7.830956 6.863177 4.398812 19 C 6.836027 4.971722 4.698923 14.188380 3.855027 20 C 6.787095 4.600595 4.975244 13.505616 3.841294 21 C 6.083270 2.198705 1.321112 12.468769 3.526663 22 C 2.314811 6.483278 7.928785 7.765423 4.756482 23 C 7.360227 5.165083 5.029888 14.439219 4.321658 24 C 2.458583 6.850416 8.760843 5.388365 5.516182 25 C 6.519634 1.322211 1.355001 12.063604 4.072529 26 C 3.738119 8.050674 9.872862 4.831491 6.807102 27 C 2.836739 6.661409 8.755130 4.834419 5.569660 28 C 4.875242 8.935579 10.846643 3.508631 7.909197 29 C 4.221011 7.702923 9.836927 3.510697 6.868969 30 C 5.067929 8.779926 10.830060 2.596129 7.935770 31 C 6.472270 9.935685 12.011114 1.157693 9.264846 32 H 3.327987 4.937063 5.916047 10.937984 2.141586 33 H 3.008483 2.718531 4.206165 9.441006 2.157512 34 H 3.970279 3.301659 3.915421 11.023445 2.200258 35 H 2.739540 5.327524 7.091271 9.251131 2.806107 36 H 4.027288 5.484965 6.791272 11.008432 2.765079 37 H 3.217702 6.406601 7.851167 10.085480 3.493784 38 H 3.787319 2.055985 4.156648 9.706724 1.936222 39 H 5.211058 3.592985 4.925116 11.439175 2.720076 40 H 7.578510 5.772210 5.175238 15.037601 4.716122 41 H 7.525456 5.219541 5.625352 13.909771 4.717131 42 H 6.380251 3.225978 2.153127 13.024848 3.915775 43 H 3.357114 7.312636 8.653666 7.729459 5.767026 44 H 7.255875 2.101734 2.149595 12.312969 4.911030 45 H 4.091225 8.449819 10.113403 5.636344 7.096441 46 H 2.460369 5.891687 8.049124 5.655992 4.780303 47 H 5.841302 9.895511 11.743957 3.485312 8.892982 48 H 4.856585 7.845525 10.043561 3.488452 7.200744 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507032 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489591 17 C 3.542057 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402622 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874259 5.824134 20 C 4.716667 4.819875 2.436325 4.643603 6.140347 21 C 4.798551 2.529156 3.432002 6.005996 5.385181 22 C 3.914223 4.490114 6.155122 4.777225 2.434981 23 C 5.055257 5.077692 2.789881 5.174559 6.508718 24 C 4.936171 5.543196 7.011899 5.306601 3.583483 25 C 5.598202 3.471859 4.012536 6.514080 6.175618 26 C 6.157453 6.692749 8.310464 6.564316 4.720316 27 C 5.215003 5.784324 7.011201 5.353052 4.121109 28 C 7.350313 7.827076 9.413147 7.635949 5.970094 29 C 6.577818 7.063585 8.284027 6.618853 5.506844 30 C 7.530646 7.988502 9.401574 7.659503 6.298418 31 C 8.914325 9.324828 10.709423 8.971035 7.718790 32 H 1.095429 2.815028 2.635605 2.162007 2.117997 33 H 2.858090 1.092910 3.454346 4.178868 2.634327 34 H 2.720605 1.090055 2.898664 4.204883 3.016955 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225215 2.442728 2.695303 3.756877 3.746363 39 H 3.722612 3.918788 2.131554 3.558782 4.902928 40 H 5.163317 5.044050 3.425830 5.671123 6.474745 41 H 5.596468 5.740629 3.423493 5.335342 6.995430 42 H 4.941299 2.862469 3.749847 6.234146 5.516855 43 H 4.949646 5.348138 7.151087 5.826769 3.494799 44 H 6.458196 4.454803 4.800430 7.240779 7.035366 45 H 6.334820 6.870473 8.579537 6.860220 4.840757 46 H 4.564563 5.169161 6.155731 4.606662 3.715722 47 H 8.289904 8.739036 10.402952 8.606363 6.867288 48 H 7.048070 7.497448 8.533748 6.958101 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766194 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395255 4.195130 6.845485 4.125603 4.815645 22 C 6.639810 7.243175 1.368150 7.994423 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743325 1.475005 9.248447 9.114735 25 C 4.528069 4.168426 7.366850 5.127888 4.802062 26 C 9.115719 9.104486 2.508685 10.478137 10.471451 27 C 8.083080 7.509227 2.482378 9.381944 8.883225 28 C 10.309383 10.096723 3.779164 11.663765 11.475752 29 C 9.405350 8.679561 3.761819 10.686184 10.041443 30 C 10.439415 9.907369 4.267072 11.758593 11.281677 31 C 11.792811 11.132543 5.705490 13.096807 12.495907 32 H 2.764083 3.831339 4.316127 3.979551 4.794496 33 H 4.122070 4.472016 3.633012 5.449173 5.724041 34 H 2.942732 4.213630 4.649267 4.232336 5.214210 35 H 4.573036 3.784622 4.058823 5.593230 4.949802 36 H 3.411233 2.946142 5.332218 4.186742 3.798866 37 H 4.591617 4.581283 4.295042 5.548306 5.534790 38 H 3.968101 2.869799 4.905274 5.021223 4.183402 39 H 3.353201 1.083702 6.545967 3.872586 2.150121 40 H 2.153769 3.871490 8.646198 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325593 4.698792 7.067332 3.990313 5.210495 43 H 7.553866 8.277740 2.212282 8.899489 9.537671 44 H 5.402876 4.689223 8.110837 5.874905 5.206803 45 H 9.241443 9.497652 2.735818 10.606288 10.838650 46 H 7.310396 6.540977 2.668080 8.565028 7.904679 47 H 11.247522 11.131485 4.656820 12.610486 12.508957 48 H 9.743484 8.762302 4.632232 10.969234 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762095 8.816987 0.000000 24 C 7.901860 2.538138 9.764026 0.000000 25 C 2.088854 7.688336 5.225821 8.135792 0.000000 26 C 8.987693 3.027552 11.067964 1.400711 9.302637 27 C 8.057216 3.765477 9.706733 1.400391 7.941303 28 C 10.057450 4.409038 12.169336 2.421374 10.168853 29 C 9.232986 4.947556 10.940977 2.420740 8.935984 30 C 10.168148 5.206440 12.112120 2.792237 10.002151 31 C 11.427118 6.620810 13.389055 4.230673 11.116527 32 H 4.774397 4.233343 4.826708 5.696608 5.926567 33 H 3.249127 3.803892 6.104295 4.655701 3.886931 34 H 2.645453 4.416702 5.193217 5.935349 4.133626 35 H 6.318062 4.859673 5.718604 4.846712 6.505308 36 H 5.991688 5.799785 4.319031 6.367230 6.458163 37 H 6.878981 4.684606 5.937451 5.333839 7.534815 38 H 3.772109 5.614027 5.071900 5.602342 3.255202 39 H 4.692578 7.214051 3.374032 7.352010 4.258926 40 H 4.573307 8.508904 2.162246 9.975554 5.821594 41 H 5.656069 9.385067 2.140269 9.782905 5.322685 42 H 1.081180 6.835815 4.883536 8.238899 3.149780 43 H 7.533693 1.079755 9.785985 2.942347 8.472281 44 H 3.132769 8.540836 5.760213 8.750994 1.080327 45 H 9.139706 2.733139 11.313747 2.160953 9.677103 46 H 7.408286 4.024968 8.793179 2.145000 7.176508 47 H 10.934955 5.075457 13.165324 3.406412 11.108186 48 H 9.558143 5.889542 11.092593 3.405886 9.034331 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808072 6.145218 8.076329 7.524018 8.389055 33 H 5.762491 4.920421 6.855407 6.162414 7.026978 34 H 6.969748 6.395011 8.198097 7.714328 8.525850 35 H 6.166420 4.641393 7.104263 5.823566 6.957312 36 H 7.644619 6.332841 8.698390 7.566170 8.664107 37 H 6.465089 5.533119 7.557119 6.773178 7.691348 38 H 6.942769 5.234893 7.799472 6.320824 7.528895 39 H 8.742886 6.938960 9.627177 8.017315 9.304924 40 H 11.146994 10.216026 12.381082 11.547093 12.564310 41 H 11.163827 9.421954 12.094904 10.501547 11.793964 42 H 9.254988 8.556951 10.405206 9.788114 10.647108 43 H 2.921798 4.302914 4.252734 5.302084 5.281046 44 H 9.923999 8.412319 10.688807 9.297047 10.401716 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350954 3.339254 0.000000 34 H 9.903379 2.571709 1.783319 0.000000 35 H 8.205777 3.061775 4.243983 4.689974 0.000000 36 H 9.947363 2.508140 4.738793 4.530843 1.778305 37 H 9.003870 2.491091 4.902688 4.834320 1.775048 38 H 8.707045 4.038077 2.552162 3.501181 3.437444 39 H 10.461390 4.281573 4.512042 4.671560 3.441017 40 H 13.929017 4.518518 6.127574 4.698460 6.482427 41 H 12.944387 5.766876 6.579902 6.222661 5.499212 42 H 11.953254 4.682250 3.641798 2.538198 6.704504 43 H 6.623928 5.170865 4.620509 5.178661 5.922196 44 H 11.427157 6.866349 4.775776 5.185239 7.120087 45 H 4.588472 6.831232 5.977735 6.980214 6.623163 46 H 4.604583 5.578323 4.409386 5.890590 3.798576 47 H 2.671783 8.954799 7.755346 9.041946 8.119772 48 H 2.672732 8.058505 6.643908 8.252375 6.052174 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793309 0.000000 39 H 3.060520 4.610971 2.410150 0.000000 40 H 5.014054 6.223893 5.995101 4.955109 0.000000 41 H 4.447172 6.218916 4.745807 2.505543 4.295545 42 H 6.216389 6.996429 4.582057 5.353142 4.200732 43 H 6.845477 5.663106 6.591553 8.268993 9.347215 44 H 7.142476 8.295388 3.773776 4.623079 6.596857 45 H 7.947867 6.665301 7.468885 9.248052 11.187227 46 H 5.510925 4.938976 4.308289 5.914411 9.450793 47 H 9.680889 8.464110 8.836020 10.687833 13.290760 48 H 7.818607 7.195841 6.408971 7.994760 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136528 0.000000 43 H 10.426695 7.484606 0.000000 44 H 5.529341 4.165666 9.327970 0.000000 45 H 11.602000 9.284585 2.275493 10.377772 0.000000 46 H 8.398303 7.975448 4.768194 7.616693 4.293026 47 H 13.148803 11.236006 4.712165 11.638226 2.464151 48 H 10.446141 10.204584 6.321606 9.280093 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891728 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232570155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1308 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000137 -0.000003043 -0.000001746 2 9 0.000000025 -0.000002337 -0.000000993 3 9 0.000000057 0.000001185 -0.000001065 4 8 -0.000000036 0.000001359 0.000000470 5 7 -0.000000195 -0.000001050 0.000002381 6 7 -0.000000024 -0.000000091 -0.000001133 7 7 -0.000000328 0.000000184 0.000003566 8 7 -0.000000222 -0.000000915 0.000004311 9 7 -0.000000060 0.000002640 0.000001127 10 6 -0.000000045 0.000000059 -0.000000143 11 6 0.000000127 -0.000000434 -0.000001680 12 6 -0.000000093 -0.000001228 0.000001124 13 6 -0.000000004 0.000000311 -0.000000426 14 6 0.000000203 0.000000997 -0.000002814 15 6 0.000000066 -0.000001074 -0.000001469 16 6 0.000000079 -0.000000824 -0.000000818 17 6 0.000000109 0.000001824 -0.000000052 18 6 0.000000043 -0.000001092 -0.000000955 19 6 0.000000151 -0.000000604 -0.000000936 20 6 0.000000069 0.000002143 -0.000000446 21 6 -0.000000074 -0.000002163 0.000002896 22 6 0.000000060 -0.000002688 -0.000001178 23 6 0.000000006 0.000000898 -0.000000899 24 6 0.000000059 -0.000000289 -0.000000513 25 6 -0.000000296 0.000000026 0.000004097 26 6 0.000000136 -0.000001037 -0.000000576 27 6 0.000000035 0.000001238 -0.000000077 28 6 0.000000024 -0.000000219 -0.000000348 29 6 0.000000201 0.000001969 0.000000484 30 6 0.000000050 0.000001245 0.000000272 31 6 -0.000000300 0.000001936 0.000000916 32 1 0.000000150 -0.000001356 -0.000002219 33 1 -0.000000084 -0.000001369 0.000001480 34 1 -0.000000051 -0.000002469 0.000000560 35 1 0.000000145 0.000001919 -0.000002302 36 1 0.000000206 0.000001453 -0.000002987 37 1 0.000000245 0.000000661 -0.000003940 38 1 -0.000000101 0.000001436 0.000001535 39 1 -0.000000008 0.000002778 0.000000119 40 1 0.000000046 -0.000001569 -0.000001353 41 1 0.000000024 0.000003314 -0.000000311 42 1 -0.000000174 -0.000003008 0.000002430 43 1 0.000000052 -0.000003601 -0.000001216 44 1 -0.000000324 0.000001030 0.000005216 45 1 0.000000029 -0.000002216 -0.000001040 46 1 -0.000000020 0.000001792 0.000000057 47 1 -0.000000046 -0.000000871 -0.000000272 48 1 -0.000000048 0.000003149 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005216 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000088 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 97 DE= 1.59D-11 DEPred=-8.44D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00294 0.00375 0.00580 0.00663 Eigenvalues --- 0.00885 0.01075 0.01258 0.01472 0.01516 Eigenvalues --- 0.01750 0.01872 0.01960 0.02093 0.02113 Eigenvalues --- 0.02147 0.02159 0.02182 0.02192 0.02199 Eigenvalues --- 0.02209 0.02215 0.02220 0.02239 0.02270 Eigenvalues --- 0.02274 0.02281 0.02304 0.02450 0.02510 Eigenvalues --- 0.02594 0.02713 0.03047 0.03666 0.04044 Eigenvalues --- 0.04605 0.04886 0.05255 0.05518 0.05590 Eigenvalues --- 0.05672 0.05764 0.05968 0.06725 0.06954 Eigenvalues --- 0.07591 0.08377 0.08548 0.09309 0.12633 Eigenvalues --- 0.14738 0.14835 0.15786 0.15965 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16073 0.16096 0.16159 0.16270 0.17311 Eigenvalues --- 0.17775 0.19562 0.21232 0.21857 0.22319 Eigenvalues --- 0.22575 0.22775 0.23484 0.24079 0.24132 Eigenvalues --- 0.24368 0.24842 0.24915 0.25038 0.25151 Eigenvalues --- 0.25450 0.25873 0.26384 0.27024 0.27803 Eigenvalues --- 0.28545 0.28792 0.29568 0.31092 0.31617 Eigenvalues --- 0.32593 0.33373 0.33897 0.34216 0.34496 Eigenvalues --- 0.34570 0.34580 0.34653 0.34900 0.35260 Eigenvalues --- 0.35477 0.35484 0.35524 0.35611 0.35632 Eigenvalues --- 0.35674 0.35764 0.35926 0.36168 0.36283 Eigenvalues --- 0.37357 0.39800 0.41248 0.42205 0.42612 Eigenvalues --- 0.43173 0.43450 0.44651 0.45900 0.46623 Eigenvalues --- 0.46809 0.46867 0.47488 0.47636 0.47928 Eigenvalues --- 0.48144 0.49867 0.50305 0.51392 0.52660 Eigenvalues --- 0.53224 0.53719 0.54719 0.56640 0.61119 Eigenvalues --- 0.64601 0.66307 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.67012564D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21023 0.78977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.395419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570288 2.611275 2 9 0 -3.549741 -0.898613 1.750513 3 9 0 -6.946878 -0.979043 -1.466047 4 8 0 -0.786285 0.289484 -1.237566 5 7 0 -2.181891 2.002425 0.774036 6 7 0 1.563628 -1.046312 0.241181 7 7 0 -1.975601 2.737075 -0.338050 8 7 0 -3.800804 3.472926 0.762431 9 7 0 8.679462 0.813926 -1.719937 10 6 0 -1.504199 -0.187919 -0.127177 11 6 0 -0.870559 -1.549400 0.280154 12 6 0 -1.370796 0.828625 1.032151 13 6 0 -2.977451 -0.400217 -0.488847 14 6 0 -0.778640 -2.495181 -0.919887 15 6 0 0.492556 -1.364301 0.895620 16 6 0 -3.933674 -0.750494 0.461863 17 6 0 -3.426304 -0.253480 -1.801893 18 6 0 2.660455 -0.940686 1.072213 19 6 0 -5.271356 -0.950461 0.169957 20 6 0 -4.760418 -0.446061 -2.148548 21 6 0 -3.280111 2.444262 1.407464 22 6 0 2.403995 -1.185998 2.393533 23 6 0 -5.659033 -0.791078 -1.152008 24 6 0 3.964017 -0.574784 0.486993 25 6 0 -2.969845 3.607834 -0.299330 26 6 0 5.149483 -0.668251 1.227214 27 6 0 4.019605 -0.123443 -0.837506 28 6 0 6.364290 -0.310009 0.664856 29 6 0 5.230597 0.235742 -1.410059 30 6 0 6.406783 0.144759 -0.658320 31 6 0 7.665777 0.515512 -1.247025 32 1 0 -1.528069 -1.981990 1.042067 33 1 0 -0.323302 1.131716 1.105261 34 1 0 -1.695446 0.405595 1.982870 35 1 0 -0.109858 -2.072037 -1.669950 36 1 0 -1.764804 -2.646816 -1.364742 37 1 0 -0.385486 -3.463408 -0.602754 38 1 0 -1.011312 1.229680 -1.350463 39 1 0 -2.700294 0.009847 -2.562142 40 1 0 -5.980348 -1.217488 0.943282 41 1 0 -5.107039 -0.333124 -3.168522 42 1 0 -3.647025 1.993294 2.319028 43 1 0 3.081734 -1.154215 3.233491 44 1 0 -3.091961 4.364679 -1.060500 45 1 0 5.129109 -1.036117 2.247519 46 1 0 3.099798 -0.057607 -1.406860 47 1 0 7.281037 -0.385286 1.238727 48 1 0 5.272552 0.587538 -2.434788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540697 4.239915 6.293987 0.000000 5 N 4.970703 3.352692 6.050804 2.988047 0.000000 6 N 2.561569 5.333520 8.680315 3.081093 4.858769 7 N 5.886843 4.478643 6.308368 2.866061 1.348703 8 N 7.036963 4.488842 5.889306 4.818881 2.187096 9 N 9.348560 12.826933 15.730915 9.492527 11.207203 10 C 3.803956 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347927 2.385806 3.818242 12 C 3.567361 2.871793 6.371919 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828512 14 C 3.955600 4.166420 6.375275 2.802737 5.006690 15 C 1.746355 4.157869 7.814799 2.986792 4.301430 16 C 5.213863 1.352761 3.584477 3.725007 3.277920 17 C 6.213848 3.612619 3.610218 2.753721 3.643224 18 C 2.536359 6.247271 9.937057 4.327634 5.674428 19 C 6.522559 2.337692 2.341945 4.861527 4.316160 20 C 7.364250 4.107702 2.351698 4.143024 4.602758 21 C 5.811137 3.371232 5.781113 4.225922 1.342587 22 C 1.716544 5.995251 10.118203 5.053693 5.815425 23 C 7.468890 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626133 11.091683 5.127029 6.670576 25 C 7.006176 4.984597 6.182027 4.081626 2.085743 26 C 4.703887 8.717993 12.396459 6.498133 7.815812 27 C 4.970799 8.037022 11.017753 4.840158 6.750921 28 C 6.078688 9.990651 13.497242 7.423565 8.854178 29 C 6.288974 9.400548 12.238044 6.019593 7.926942 30 C 6.759037 10.296770 13.425186 7.217804 8.903251 31 C 8.193334 11.694991 14.690520 8.455089 10.162291 32 H 2.792829 2.400574 6.054753 3.302509 4.046589 33 H 3.272721 3.866328 7.412064 2.532301 2.078989 34 H 3.202500 2.278894 6.433490 3.348323 2.061013 35 H 4.394525 4.990920 6.926836 2.494251 5.183399 36 H 4.823691 3.993373 5.444780 3.097666 5.134567 37 H 3.897749 4.704098 7.068891 3.827248 5.915907 38 H 5.159525 4.537544 6.334253 0.973320 2.545758 39 H 6.413490 4.488413 4.495865 2.344383 3.920356 40 H 6.938324 2.580921 2.606896 5.831411 4.982445 41 H 8.317807 5.190555 2.588559 4.773379 5.436455 42 H 5.663622 2.948864 5.835290 4.871978 2.129250 43 H 2.453452 6.800075 11.076526 6.085737 6.612038 44 H 7.964292 5.984446 6.601531 4.685585 3.126338 45 H 4.431238 8.694156 12.634212 6.992490 8.053236 46 H 4.896682 7.408957 10.089016 3.905223 6.074230 47 H 6.782671 10.855007 14.494894 8.465756 9.770574 48 H 7.114451 9.877157 12.357472 6.183177 8.238153 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033658 2.254750 0.000000 9 N 7.611936 10.915057 12.999594 0.000000 10 C 3.206881 2.970232 4.412208 10.356038 0.000000 11 C 2.485937 4.469582 5.834611 10.039352 1.555972 12 C 3.570975 2.425989 3.601391 10.420263 1.547642 13 C 4.644542 3.296824 4.152691 11.784453 1.531779 14 C 2.988899 5.398866 6.897968 10.052162 2.545247 15 C 1.294837 4.943180 6.469115 8.866298 2.533184 16 C 5.509677 4.078854 4.236186 12.895692 2.562384 17 C 5.449968 3.631913 4.538954 12.153009 2.550188 18 C 1.380146 6.083402 7.830952 6.863177 4.398811 19 C 6.836027 4.971719 4.698926 14.188378 3.855027 20 C 6.787095 4.600594 4.975250 13.505615 3.841294 21 C 6.083266 2.198705 1.321112 12.468761 3.526664 22 C 2.314811 6.483279 7.928783 7.765424 4.756482 23 C 7.360227 5.165081 5.029893 14.439218 4.321658 24 C 2.458583 6.850413 8.760837 5.388365 5.516181 25 C 6.519632 1.322211 1.355001 12.063598 4.072529 26 C 3.738121 8.050659 9.872842 4.831491 6.807097 27 C 2.836737 6.661420 8.755139 4.834419 5.569662 28 C 4.875243 8.935565 10.846624 3.508631 7.909193 29 C 4.221009 7.702932 9.836934 3.510697 6.868970 30 C 5.067929 8.779922 10.830054 2.596129 7.935769 31 C 6.472270 9.935681 12.011107 1.157693 9.264844 32 H 3.327987 4.937062 5.916048 10.937984 2.141586 33 H 3.008479 2.718532 4.206164 9.441001 2.157512 34 H 3.970275 3.301659 3.915421 11.023440 2.200258 35 H 2.739541 5.327524 7.091274 9.251131 2.806107 36 H 4.027289 5.484963 6.791275 11.008432 2.765079 37 H 3.217705 6.406600 7.851169 10.085483 3.493784 38 H 3.787319 2.055985 4.156650 9.706722 1.936222 39 H 5.211058 3.592985 4.925122 11.439174 2.720076 40 H 7.578510 5.772207 5.175239 15.037599 4.716122 41 H 7.525457 5.219540 5.625359 13.909771 4.717131 42 H 6.380247 3.225978 2.153127 13.024839 3.915777 43 H 3.357114 7.312639 8.653664 7.729462 5.767027 44 H 7.255873 2.101734 2.149595 12.312964 4.911031 45 H 4.091229 8.449796 10.113372 5.636344 7.096435 46 H 2.460364 5.891712 8.049148 5.655991 4.780309 47 H 5.841304 9.895490 11.743929 3.485312 8.892976 48 H 4.856583 7.845543 10.043578 3.488452 7.200747 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507032 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861011 4.489590 17 C 3.542056 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402619 5.874947 4.267587 2.215947 19 C 4.442733 4.372973 2.449243 4.874260 5.824134 20 C 4.716667 4.819876 2.436325 4.643603 6.140347 21 C 4.798552 2.529156 3.432005 6.005998 5.385180 22 C 3.914222 4.490113 6.155122 4.777225 2.434981 23 C 5.055256 5.077692 2.789881 5.174561 6.508718 24 C 4.936171 5.543192 7.011898 5.306603 3.583483 25 C 5.598202 3.471859 4.012537 6.514082 6.175618 26 C 6.157455 6.692736 8.310461 6.564325 4.720318 27 C 5.215000 5.784330 7.011202 5.353045 4.121108 28 C 7.350315 7.827065 9.413144 7.635957 5.970095 29 C 6.577815 7.063588 8.284028 6.618847 5.506843 30 C 7.530645 7.988498 9.401572 7.659504 6.298418 31 C 8.914324 9.324823 10.709421 8.971035 7.718790 32 H 1.095429 2.815028 2.635604 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634327 34 H 2.720604 1.090055 2.898664 4.204882 3.016953 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442729 2.695302 3.756876 3.746365 39 H 3.722611 3.918789 2.131554 3.558781 4.902928 40 H 5.163317 5.044050 3.425830 5.671125 6.474744 41 H 5.596468 5.740629 3.423493 5.335343 6.995430 42 H 4.941300 2.862469 3.749852 6.234148 5.516853 43 H 4.949646 5.348138 7.151086 5.826768 3.494799 44 H 6.458197 4.454803 4.800430 7.240780 7.035366 45 H 6.334825 6.870455 8.579533 6.860236 4.840760 46 H 4.564559 5.169176 6.155735 4.606646 3.715719 47 H 8.289907 8.739020 10.402948 8.606374 6.867290 48 H 7.048066 7.497457 8.533750 6.958089 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395257 4.195135 6.845480 4.125606 4.815651 22 C 6.639809 7.243175 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248446 9.114736 25 C 4.528069 4.168428 7.366848 5.127888 4.802064 26 C 9.115715 9.104485 2.508685 10.478135 10.471450 27 C 8.083081 7.509229 2.482378 9.381945 8.883227 28 C 10.309379 10.096721 3.779164 11.663762 11.475751 29 C 9.405350 8.679562 3.761819 10.686184 10.041444 30 C 10.439413 9.907369 4.267072 11.758592 11.281676 31 C 11.792809 11.132542 5.705491 13.096806 12.495907 32 H 2.764083 3.831338 4.316128 3.979551 4.794494 33 H 4.122070 4.472017 3.633008 5.449173 5.724041 34 H 2.942732 4.213631 4.649263 4.232336 5.214210 35 H 4.573038 3.784623 4.058824 5.593233 4.949804 36 H 3.411235 2.946141 5.332218 4.186745 3.798865 37 H 4.591618 4.581283 4.295044 5.548307 5.534789 38 H 3.968100 2.869798 4.905275 5.021222 4.183401 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325597 4.698798 7.067326 3.990319 5.210502 43 H 7.553864 8.277740 2.212282 8.899487 9.537671 44 H 5.402875 4.689225 8.110835 5.874904 5.206804 45 H 9.241439 9.497650 2.735818 10.606284 10.838649 46 H 7.310400 6.540980 2.668080 8.565031 7.904681 47 H 11.247518 11.131483 4.656820 12.610482 12.508956 48 H 9.743486 8.762304 4.632232 10.969236 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762099 8.816986 0.000000 24 C 7.901854 2.538138 9.764025 0.000000 25 C 2.088854 7.688335 5.225822 8.135788 0.000000 26 C 8.987674 3.027551 11.067962 1.400711 9.302619 27 C 8.057223 3.765479 9.706734 1.400391 7.941314 28 C 10.057432 4.409038 12.169335 2.421374 10.168836 29 C 9.232992 4.947558 10.940977 2.420740 8.935993 30 C 10.168141 5.206441 12.112119 2.792237 10.002146 31 C 11.427110 6.620811 13.389054 4.230673 11.116521 32 H 4.774398 4.233343 4.826707 5.696608 5.926567 33 H 3.249126 3.803892 6.104295 4.655695 3.886931 34 H 2.645452 4.416699 5.193217 5.935344 4.133626 35 H 6.318064 4.859672 5.718607 4.846713 6.505310 36 H 5.991691 5.799785 4.319032 6.367231 6.458164 37 H 6.878982 4.684607 5.937451 5.333843 7.534816 38 H 3.772111 5.614030 5.071899 5.602341 3.255204 39 H 4.692583 7.214051 3.374032 7.352011 4.258930 40 H 4.573309 8.508903 2.162246 9.975553 5.821593 41 H 5.656075 9.385067 2.140268 9.782905 5.322688 42 H 1.081180 6.835810 4.883543 8.238892 3.149780 43 H 7.533690 1.079755 9.785984 2.942348 8.472282 44 H 3.132769 8.540836 5.760213 8.750991 1.080327 45 H 9.139678 2.733136 11.313745 2.160954 9.677075 46 H 7.408306 4.024971 8.793181 2.145000 7.176534 47 H 10.934929 5.075456 13.165322 3.406412 11.108160 48 H 9.558157 5.889544 11.092595 3.405886 9.034350 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389055 33 H 5.762476 4.920428 6.855393 6.162418 7.026973 34 H 6.969736 6.395015 8.198085 7.714330 8.525845 35 H 6.166428 4.641384 7.104270 5.823559 6.957312 36 H 7.644627 6.332833 8.698396 7.566163 8.664107 37 H 6.465104 5.533110 7.557132 6.773171 7.691351 38 H 6.942762 5.234901 7.799465 6.320829 7.528894 39 H 8.742885 6.938961 9.627176 8.017316 9.304923 40 H 11.146991 10.216026 12.381079 11.547093 12.564309 41 H 11.163827 9.421955 12.094904 10.501548 11.793964 42 H 9.254968 8.556956 10.405187 9.788118 10.647100 43 H 2.921796 4.302919 4.252733 5.302088 5.281048 44 H 9.923981 8.412332 10.688790 9.297057 10.401712 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350949 3.339254 0.000000 34 H 9.903373 2.571709 1.783319 0.000000 35 H 8.205777 3.061775 4.243982 4.689973 0.000000 36 H 9.947363 2.508141 4.738792 4.530843 1.778305 37 H 9.003873 2.491091 4.902688 4.834319 1.775048 38 H 8.707043 4.038077 2.552163 3.501181 3.437444 39 H 10.461389 4.281571 4.512043 4.671561 3.441018 40 H 13.929015 4.518518 6.127574 4.698460 6.482429 41 H 12.944387 5.766875 6.579903 6.222662 5.499214 42 H 11.953245 4.682252 3.641796 2.538198 6.704507 43 H 6.623931 5.170864 4.620510 5.178660 5.922195 44 H 11.427152 6.866349 4.775777 5.185238 7.120089 45 H 4.588472 6.831238 5.977712 6.980196 6.623177 46 H 4.604583 5.578319 4.409405 5.890602 3.798556 47 H 2.671783 8.954803 7.755326 9.041930 8.119782 48 H 2.672732 8.058501 6.643919 8.252382 6.052161 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793309 0.000000 39 H 3.060518 4.610970 2.410150 0.000000 40 H 5.014057 6.223895 5.995100 4.955109 0.000000 41 H 4.447171 6.218915 4.745806 2.505543 4.295545 42 H 6.216393 6.996431 4.582059 5.353147 4.200736 43 H 6.845476 5.663106 6.591557 8.268994 9.347213 44 H 7.142477 8.295389 3.773777 4.623082 6.596856 45 H 7.947882 6.665325 7.468874 9.248051 11.187223 46 H 5.510910 4.938955 4.308307 5.914414 9.450795 47 H 9.680900 8.464129 8.836010 10.687831 13.290756 48 H 7.818595 7.195826 6.408982 7.994762 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136536 0.000000 43 H 10.426695 7.484601 0.000000 44 H 5.529344 4.165666 9.327972 0.000000 45 H 11.602001 9.284556 2.275485 10.377744 0.000000 46 H 8.398305 7.975466 4.768200 7.616722 4.293026 47 H 13.148802 11.235980 4.712163 11.638200 2.464150 48 H 10.446142 10.204596 6.321612 9.280115 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232705069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2784 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3374 2493. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000090 -0.000003032 -0.000001716 2 9 0.000000038 -0.000002337 -0.000000958 3 9 0.000000084 0.000001187 -0.000001060 4 8 -0.000000045 0.000001308 0.000000449 5 7 -0.000000081 -0.000001149 0.000002489 6 7 0.000000084 -0.000000145 -0.000001101 7 7 -0.000000240 0.000000324 0.000003477 8 7 -0.000000126 -0.000000978 0.000004257 9 7 -0.000000052 0.000002641 0.000001130 10 6 0.000000026 0.000000042 -0.000000111 11 6 0.000000147 -0.000000447 -0.000001697 12 6 -0.000000087 -0.000001313 0.000001092 13 6 0.000000065 0.000000321 -0.000000400 14 6 0.000000198 0.000001009 -0.000002792 15 6 0.000000040 -0.000001039 -0.000001466 16 6 -0.000000003 -0.000000852 -0.000000747 17 6 0.000000038 0.000001841 -0.000000180 18 6 0.000000077 -0.000001107 -0.000000984 19 6 0.000000088 -0.000000605 -0.000001020 20 6 0.000000019 0.000002138 -0.000000428 21 6 -0.000000262 -0.000002002 0.000002828 22 6 0.000000068 -0.000002631 -0.000001251 23 6 0.000000052 0.000000901 -0.000000859 24 6 0.000000028 -0.000000285 -0.000000526 25 6 -0.000000453 -0.000000006 0.000004166 26 6 0.000000021 -0.000001090 -0.000000624 27 6 0.000000013 0.000001260 0.000000035 28 6 0.000000020 -0.000000329 -0.000000200 29 6 -0.000000015 0.000002021 0.000000427 30 6 -0.000000021 0.000001229 0.000000312 31 6 -0.000000061 0.000002003 0.000000796 32 1 0.000000140 -0.000001364 -0.000002210 33 1 -0.000000063 -0.000001350 0.000001467 34 1 -0.000000057 -0.000002472 0.000000592 35 1 0.000000158 0.000001927 -0.000002318 36 1 0.000000191 0.000001452 -0.000002991 37 1 0.000000248 0.000000663 -0.000003943 38 1 -0.000000101 0.000001472 0.000001563 39 1 0.000000016 0.000002788 0.000000113 40 1 0.000000070 -0.000001570 -0.000001349 41 1 0.000000042 0.000003317 -0.000000298 42 1 -0.000000161 -0.000003022 0.000002441 43 1 0.000000052 -0.000003585 -0.000001216 44 1 -0.000000319 0.000001007 0.000005233 45 1 0.000000053 -0.000002279 -0.000001058 46 1 0.000000004 0.000001849 0.000000067 47 1 0.000000011 -0.000000926 -0.000000278 48 1 -0.000000033 0.000003217 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 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 0.000000135 RMS 0.000000025 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= -4.09D-12 DEPred=-3.40D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00187 0.00278 0.00365 0.00547 0.00602 Eigenvalues --- 0.00871 0.01075 0.01253 0.01475 0.01513 Eigenvalues --- 0.01750 0.01855 0.01961 0.02092 0.02112 Eigenvalues --- 0.02147 0.02159 0.02176 0.02190 0.02199 Eigenvalues --- 0.02208 0.02215 0.02220 0.02238 0.02270 Eigenvalues --- 0.02274 0.02281 0.02302 0.02438 0.02507 Eigenvalues --- 0.02576 0.02719 0.03029 0.03664 0.04041 Eigenvalues --- 0.04616 0.04885 0.05242 0.05500 0.05574 Eigenvalues --- 0.05661 0.05757 0.05969 0.06640 0.06867 Eigenvalues --- 0.07565 0.08349 0.08539 0.09297 0.12628 Eigenvalues --- 0.14579 0.14754 0.15733 0.15963 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16075 0.16094 0.16100 0.16262 0.17287 Eigenvalues --- 0.17782 0.19391 0.21232 0.21832 0.22281 Eigenvalues --- 0.22527 0.22730 0.23472 0.24075 0.24116 Eigenvalues --- 0.24416 0.24835 0.24913 0.25030 0.25156 Eigenvalues --- 0.25330 0.25859 0.26376 0.27020 0.27681 Eigenvalues --- 0.28478 0.28799 0.29517 0.30639 0.31587 Eigenvalues --- 0.32615 0.33494 0.33879 0.34222 0.34498 Eigenvalues --- 0.34566 0.34576 0.34628 0.34908 0.35244 Eigenvalues --- 0.35458 0.35478 0.35523 0.35579 0.35628 Eigenvalues --- 0.35646 0.35737 0.35928 0.36147 0.36298 Eigenvalues --- 0.37254 0.39740 0.41229 0.42195 0.42601 Eigenvalues --- 0.43166 0.43364 0.44573 0.45833 0.46527 Eigenvalues --- 0.46743 0.46845 0.47461 0.47611 0.47934 Eigenvalues --- 0.48118 0.49366 0.49913 0.50830 0.52392 Eigenvalues --- 0.52934 0.53610 0.54728 0.56662 0.61108 Eigenvalues --- 0.64663 0.65943 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.31275780D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86880709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 -0.00000 0.00000 0.00000 0.00000 3.12562 D5 -2.88317 -0.00000 0.00000 -0.00000 -0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 -0.00000 -0.80422 D7 1.31948 -0.00000 0.00000 -0.00000 -0.00000 1.31948 D8 3.02900 -0.00000 0.00000 0.00000 0.00000 3.02901 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00000 -0.00000 -1.02198 D11 1.05302 0.00000 0.00000 -0.00000 -0.00000 1.05302 D12 3.12429 -0.00000 0.00000 -0.00000 -0.00000 3.12429 D13 1.96279 0.00000 0.00000 0.00000 0.00000 1.96280 D14 -2.24539 0.00000 0.00000 0.00000 0.00000 -2.24539 D15 -0.17412 -0.00000 0.00000 0.00000 0.00000 -0.17411 D16 -0.02108 -0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12817 0.00000 0.00000 -0.00000 -0.00000 0.12817 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 0.00000 0.00000 0.00000 0.00000 -0.91056 D31 1.23834 0.00000 0.00000 0.00000 0.00000 1.23834 D32 -2.99445 0.00000 0.00000 0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 0.00000 0.00000 -2.97653 D34 -0.82763 0.00000 0.00000 0.00000 0.00000 -0.82763 D35 1.22276 0.00000 0.00000 0.00000 0.00000 1.22276 D36 1.18330 -0.00000 0.00000 0.00000 0.00000 1.18330 D37 -2.95098 -0.00000 0.00000 0.00000 0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 0.00000 0.00000 -0.90059 D39 1.29234 0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 -0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 0.00000 0.00000 -0.00000 -0.00000 -2.89808 D42 -2.94350 -0.00000 0.00000 -0.00000 -0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85073 -0.00000 0.00000 -0.00000 -0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 -0.00000 -0.00000 -0.83196 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.26081 0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 0.00000 0.00000 0.10900 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21621 D54 1.10973 -0.00000 0.00000 -0.00000 -0.00000 1.10973 D55 -0.99054 -0.00000 0.00000 -0.00000 -0.00000 -0.99054 D56 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86268 0.00000 0.00000 0.00000 0.00000 1.86268 D64 -1.27728 0.00000 0.00000 0.00000 0.00000 -1.27728 D65 -2.26063 -0.00000 0.00000 0.00000 0.00000 -2.26063 D66 0.88260 -0.00000 0.00000 0.00000 0.00000 0.88260 D67 -0.17239 0.00000 0.00000 0.00000 0.00000 -0.17239 D68 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 D69 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D77 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12539 D87 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D89 -2.95282 -0.00000 0.00000 -0.00000 -0.00000 -2.95283 D90 0.18910 -0.00000 0.00000 -0.00000 -0.00000 0.18910 D91 0.19844 -0.00000 0.00000 -0.00000 -0.00000 0.19843 D92 -2.94282 -0.00000 0.00000 -0.00001 -0.00001 -2.94283 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02354 0.00000 0.00000 -0.00000 -0.00000 0.02354 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 0.00000 0.00000 -0.00000 -0.00000 -3.11838 D105 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.082425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570291 2.611274 2 9 0 -3.549742 -0.898613 1.750513 3 9 0 -6.946879 -0.979043 -1.466048 4 8 0 -0.786286 0.289483 -1.237566 5 7 0 -2.181890 2.002425 0.774036 6 7 0 1.563627 -1.046311 0.241181 7 7 0 -1.975600 2.737076 -0.338048 8 7 0 -3.800800 3.472931 0.762434 9 7 0 8.679461 0.813928 -1.719938 10 6 0 -1.504199 -0.187919 -0.127177 11 6 0 -0.870559 -1.549401 0.280154 12 6 0 -1.370796 0.828624 1.032151 13 6 0 -2.977451 -0.400218 -0.488847 14 6 0 -0.778640 -2.495180 -0.919888 15 6 0 0.492556 -1.364302 0.895620 16 6 0 -3.933675 -0.750494 0.461863 17 6 0 -3.426304 -0.253481 -1.801893 18 6 0 2.660455 -0.940686 1.072213 19 6 0 -5.271357 -0.950461 0.169957 20 6 0 -4.760418 -0.446062 -2.148548 21 6 0 -3.280109 2.444264 1.407465 22 6 0 2.403995 -1.186000 2.393533 23 6 0 -5.659033 -0.791079 -1.152008 24 6 0 3.964016 -0.574784 0.486993 25 6 0 -2.969843 3.607836 -0.299328 26 6 0 5.149482 -0.668247 1.227215 27 6 0 4.019605 -0.123446 -0.837507 28 6 0 6.364289 -0.310004 0.664857 29 6 0 5.230596 0.235738 -1.410060 30 6 0 6.406782 0.144759 -0.658320 31 6 0 7.665776 0.515513 -1.247025 32 1 0 -1.528069 -1.981991 1.042066 33 1 0 -0.323302 1.131714 1.105263 34 1 0 -1.695447 0.405595 1.982870 35 1 0 -0.109858 -2.072035 -1.669951 36 1 0 -1.764803 -2.646816 -1.364744 37 1 0 -0.385485 -3.463408 -0.602756 38 1 0 -1.011313 1.229679 -1.350464 39 1 0 -2.700294 0.009846 -2.562142 40 1 0 -5.980349 -1.217487 0.943282 41 1 0 -5.107038 -0.333125 -3.168523 42 1 0 -3.647024 1.993295 2.319029 43 1 0 3.081734 -1.154218 3.233491 44 1 0 -3.091957 4.364682 -1.060497 45 1 0 5.129108 -1.036109 2.247522 46 1 0 3.099798 -0.057614 -1.406862 47 1 0 7.281036 -0.385278 1.238730 48 1 0 5.272552 0.587531 -2.434791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970704 3.352693 6.050805 2.988047 0.000000 6 N 2.561569 5.333521 8.680315 3.081092 4.858768 7 N 5.886844 4.478644 6.308371 2.866062 1.348703 8 N 7.036964 4.488845 5.889314 4.818883 2.187096 9 N 9.348560 12.826933 15.730915 9.492527 11.207202 10 C 3.803957 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124660 6.347927 2.385806 3.818242 12 C 3.567362 2.871794 6.371919 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828512 14 C 3.955600 4.166422 6.375275 2.802736 5.006690 15 C 1.746355 4.157870 7.814799 2.986792 4.301429 16 C 5.213864 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612620 3.610218 2.753720 3.643225 18 C 2.536359 6.247272 9.937057 4.327635 5.674427 19 C 6.522559 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143023 4.602759 21 C 5.811138 3.371233 5.781117 4.225923 1.342587 22 C 1.716544 5.995252 10.118203 5.053694 5.815425 23 C 7.468890 3.589610 1.338842 4.991853 4.858377 24 C 3.982971 7.626133 11.091683 5.127030 6.670575 25 C 7.006178 4.984599 6.182031 4.081627 2.085743 26 C 4.703887 8.717993 12.396459 6.498133 7.815809 27 C 4.970799 8.037023 11.017752 4.840159 6.750922 28 C 6.078688 9.990651 13.497242 7.423565 8.854175 29 C 6.288974 9.400549 12.238044 6.019594 7.926943 30 C 6.759037 10.296770 13.425186 7.217804 8.903250 31 C 8.193334 11.694992 14.690519 8.455089 10.162290 32 H 2.792829 2.400576 6.054754 3.302509 4.046590 33 H 3.272721 3.866328 7.412065 2.532302 2.078990 34 H 3.202502 2.278894 6.433490 3.348323 2.061013 35 H 4.394525 4.990921 6.926837 2.494250 5.183398 36 H 4.823691 3.993375 5.444781 3.097665 5.134568 37 H 3.897749 4.704101 7.068892 3.827247 5.915907 38 H 5.159526 4.537544 6.334252 0.973320 2.545758 39 H 6.413490 4.488413 4.495865 2.344382 3.920357 40 H 6.938325 2.580921 2.606896 5.831411 4.982446 41 H 8.317807 5.190555 2.588559 4.773378 5.436456 42 H 5.663623 2.948866 5.835293 4.871978 2.129250 43 H 2.453452 6.800076 11.076526 6.085738 6.612039 44 H 7.964293 5.984449 6.601537 4.685586 3.126338 45 H 4.431238 8.694157 12.634212 6.992490 8.053232 46 H 4.896682 7.408959 10.089016 3.905225 6.074233 47 H 6.782671 10.855007 14.494893 8.465756 9.770570 48 H 7.114452 9.877159 12.357471 6.183178 8.238155 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611935 10.915055 12.999591 0.000000 10 C 3.206881 2.970233 4.412210 10.356038 0.000000 11 C 2.485937 4.469583 5.834613 10.039351 1.555972 12 C 3.570974 2.425989 3.601392 10.420262 1.547642 13 C 4.644542 3.296826 4.152696 11.784453 1.531779 14 C 2.988899 5.398866 6.897971 10.052161 2.545247 15 C 1.294837 4.943180 6.469116 8.866297 2.533184 16 C 5.509677 4.078856 4.236191 12.895692 2.562384 17 C 5.449968 3.631916 4.538960 12.153009 2.550188 18 C 1.380146 6.083402 7.830950 6.863177 4.398811 19 C 6.836027 4.971721 4.698932 14.188378 3.855027 20 C 6.787094 4.600597 4.975258 13.505614 3.841294 21 C 6.083265 2.198704 1.321112 12.468759 3.526665 22 C 2.314811 6.483279 7.928782 7.765424 4.756482 23 C 7.360227 5.165083 5.029900 14.439217 4.321658 24 C 2.458583 6.850412 8.760835 5.388365 5.516181 25 C 6.519631 1.322211 1.355001 12.063595 4.072531 26 C 3.738121 8.050656 9.872837 4.831491 6.807097 27 C 2.836736 6.661421 8.755139 4.834419 5.569662 28 C 4.875243 8.935561 10.846619 3.508631 7.909192 29 C 4.221008 7.702932 9.836933 3.510697 6.868970 30 C 5.067929 8.779921 10.830051 2.596129 7.935768 31 C 6.472270 9.935679 12.011103 1.157693 9.264844 32 H 3.327987 4.937063 5.916052 10.937984 2.141586 33 H 3.008477 2.718533 4.206164 9.441000 2.157512 34 H 3.970274 3.301659 3.915421 11.023440 2.200257 35 H 2.739541 5.327524 7.091276 9.251129 2.806107 36 H 4.027289 5.484965 6.791279 11.008431 2.765079 37 H 3.217705 6.406601 7.851173 10.085482 3.493784 38 H 3.787318 2.055986 4.156651 9.706722 1.936221 39 H 5.211057 3.592987 4.925127 11.439173 2.720076 40 H 7.578510 5.772209 5.175245 15.037599 4.716122 41 H 7.525456 5.219543 5.625366 13.909769 4.717131 42 H 6.380246 3.225978 2.153127 13.024837 3.915778 43 H 3.357114 7.312639 8.653664 7.729463 5.767027 44 H 7.255872 2.101734 2.149595 12.312960 4.911033 45 H 4.091230 8.449791 10.113366 5.636344 7.096435 46 H 2.460363 5.891716 8.049151 5.655991 4.780310 47 H 5.841304 9.895485 11.743922 3.485312 8.892975 48 H 4.856582 7.845545 10.043579 3.488452 7.200747 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861012 4.489591 17 C 3.542056 3.664406 1.395382 3.579564 4.885485 18 C 3.669599 4.402618 5.874947 4.267586 2.215947 19 C 4.442734 4.372973 2.449243 4.874261 5.824134 20 C 4.716667 4.819876 2.436325 4.643603 6.140347 21 C 4.798554 2.529156 3.432008 6.006000 5.385180 22 C 3.914222 4.490113 6.155122 4.777225 2.434981 23 C 5.055257 5.077693 2.789881 5.174561 6.508718 24 C 4.936171 5.543192 7.011898 5.306602 3.583483 25 C 5.598204 3.471860 4.012540 6.514083 6.175618 26 C 6.157455 6.692734 8.310460 6.564325 4.720318 27 C 5.214999 5.784331 7.011203 5.353042 4.121107 28 C 7.350315 7.827063 9.413144 7.635957 5.970095 29 C 6.577815 7.063589 8.284028 6.618844 5.506842 30 C 7.530645 7.988497 9.401572 7.659503 6.298418 31 C 8.914324 9.324823 10.709421 8.971034 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634325 34 H 2.720605 1.090055 2.898664 4.204883 3.016953 35 H 2.157481 4.159945 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442729 2.695301 3.756875 3.746365 39 H 3.722610 3.918789 2.131554 3.558779 4.902927 40 H 5.163318 5.044050 3.425830 5.671127 6.474745 41 H 5.596468 5.740630 3.423493 5.335342 6.995430 42 H 4.941302 2.862469 3.749853 6.234150 5.516854 43 H 4.949646 5.348139 7.151087 5.826768 3.494799 44 H 6.458198 4.454804 4.800434 7.240782 7.035366 45 H 6.334826 6.870452 8.579532 6.860238 4.840761 46 H 4.564557 5.169179 6.155736 4.606642 3.715718 47 H 8.289907 8.739018 10.402947 8.606375 6.867290 48 H 7.048065 7.497458 8.533751 6.958086 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395260 4.195137 6.845479 4.125609 4.815654 22 C 6.639810 7.243174 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743324 1.475005 9.248446 9.114735 25 C 4.528071 4.168432 7.366847 5.127891 4.802069 26 C 9.115715 9.104484 2.508685 10.478135 10.471449 27 C 8.083082 7.509228 2.482378 9.381945 8.883226 28 C 10.309379 10.096720 3.779164 11.663762 11.475751 29 C 9.405351 8.679562 3.761819 10.686184 10.041443 30 C 10.439413 9.907368 4.267072 11.758592 11.281676 31 C 11.792809 11.132541 5.705491 13.096806 12.495906 32 H 2.764084 3.831338 4.316128 3.979552 4.794494 33 H 4.122070 4.472017 3.633007 5.449174 5.724042 34 H 2.942731 4.213630 4.649264 4.232336 5.214209 35 H 4.573039 3.784623 4.058824 5.593234 4.949804 36 H 3.411237 2.946140 5.332218 4.186746 3.798865 37 H 4.591619 4.581282 4.295044 5.548308 5.534789 38 H 3.968100 2.869797 4.905276 5.021221 4.183400 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325600 4.698800 7.067325 3.990322 5.210505 43 H 7.553865 8.277740 2.212282 8.899488 9.537671 44 H 5.402879 4.689231 8.110834 5.874908 5.206810 45 H 9.241439 9.497650 2.735819 10.606285 10.838649 46 H 7.310401 6.540980 2.668080 8.565031 7.904681 47 H 11.247517 11.131482 4.656820 12.610482 12.508955 48 H 9.743487 8.762303 4.632232 10.969236 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762103 8.816986 0.000000 24 C 7.901852 2.538138 9.764025 0.000000 25 C 2.088853 7.688335 5.225826 8.135786 0.000000 26 C 8.987670 3.027550 11.067962 1.400711 9.302615 27 C 8.057224 3.765479 9.706734 1.400391 7.941315 28 C 10.057428 4.409038 12.169334 2.421374 10.168832 29 C 9.232992 4.947558 10.940977 2.420740 8.935993 30 C 10.168139 5.206441 12.112119 2.792237 10.002144 31 C 11.427108 6.620812 13.389054 4.230673 11.116519 32 H 4.774400 4.233343 4.826707 5.696608 5.926569 33 H 3.249126 3.803891 6.104296 4.655695 3.886931 34 H 2.645452 4.416701 5.193217 5.935345 4.133626 35 H 6.318065 4.859672 5.718607 4.846712 6.505311 36 H 5.991694 5.799785 4.319033 6.367230 6.458166 37 H 6.878984 4.684606 5.937452 5.333842 7.534817 38 H 3.772111 5.614031 5.071898 5.602342 3.255204 39 H 4.692585 7.214051 3.374032 7.352010 4.258934 40 H 4.573312 8.508903 2.162246 9.975553 5.821596 41 H 5.656079 9.385067 2.140269 9.782905 5.322693 42 H 1.081180 6.835810 4.883546 8.238891 3.149780 43 H 7.533691 1.079755 9.785984 2.942349 8.472282 44 H 3.132769 8.540836 5.760219 8.750989 1.080327 45 H 9.139673 2.733135 11.313745 2.160954 9.677070 46 H 7.408309 4.024971 8.793181 2.145000 7.176538 47 H 10.934924 5.075456 13.165322 3.406412 11.108155 48 H 9.558159 5.889545 11.092594 3.405886 9.034352 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145215 8.076332 7.524015 8.389055 33 H 5.762473 4.920429 6.855390 6.162419 7.026972 34 H 6.969735 6.395016 8.198084 7.714332 8.525846 35 H 6.166429 4.641381 7.104270 5.823556 6.957311 36 H 7.644627 6.332831 8.698397 7.566161 8.664106 37 H 6.465105 5.533107 7.557132 6.773167 7.691349 38 H 6.942762 5.234903 7.799464 6.320831 7.528894 39 H 8.742884 6.938961 9.627175 8.017315 9.304922 40 H 11.146991 10.216027 12.381079 11.547094 12.564309 41 H 11.163827 9.421954 12.094903 10.501547 11.793963 42 H 9.254965 8.556957 10.405184 9.788118 10.647099 43 H 2.921795 4.302919 4.252733 5.302089 5.281049 44 H 9.923977 8.412332 10.688785 9.297057 10.401709 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350948 3.339254 0.000000 34 H 9.903374 2.571710 1.783319 0.000000 35 H 8.205776 3.061776 4.243982 4.689973 0.000000 36 H 9.947362 2.508141 4.738792 4.530844 1.778305 37 H 9.003872 2.491091 4.902687 4.834319 1.775048 38 H 8.707044 4.038076 2.552165 3.501181 3.437443 39 H 10.461388 4.281570 4.512044 4.671560 3.441017 40 H 13.929015 4.518520 6.127574 4.698459 6.482430 41 H 12.944386 5.766874 6.579903 6.222661 5.499213 42 H 11.953244 4.682254 3.641796 2.538198 6.704508 43 H 6.623931 5.170864 4.620510 5.178661 5.922194 44 H 11.427148 6.866351 4.775777 5.185239 7.120090 45 H 4.588472 6.831239 5.977708 6.980194 6.623179 46 H 4.604583 5.578317 4.409409 5.890605 3.798552 47 H 2.671783 8.954803 7.755323 9.041929 8.119783 48 H 2.672732 8.058500 6.643922 8.252384 6.052157 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060517 4.610969 2.410148 0.000000 40 H 5.014059 6.223897 5.995099 4.955109 0.000000 41 H 4.447170 6.218914 4.745805 2.505543 4.295545 42 H 6.216396 6.996433 4.582059 5.353149 4.200739 43 H 6.845475 5.663105 6.591558 8.268994 9.347214 44 H 7.142480 8.295391 3.773778 4.623087 6.596859 45 H 7.947884 6.665328 7.468873 9.248050 11.187224 46 H 5.510906 4.938949 4.308310 5.914414 9.450796 47 H 9.680901 8.464130 8.836009 10.687830 13.290756 48 H 7.818591 7.195821 6.408984 7.994762 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136538 0.000000 43 H 10.426695 7.484602 0.000000 44 H 5.529351 4.165666 9.327972 0.000000 45 H 11.602001 9.284551 2.275483 10.377738 0.000000 46 H 8.398304 7.975469 4.768201 7.616725 4.293026 47 H 13.148802 11.235976 4.712162 11.638193 2.464150 48 H 10.446141 10.204598 6.321613 9.280116 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230854416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1342 233. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000003005 -0.000001711 2 9 0.000000078 -0.000002335 -0.000000960 3 9 0.000000114 0.000001186 -0.000001053 4 8 0.000000010 0.000001403 0.000000480 5 7 -0.000000101 -0.000001103 0.000002485 6 7 0.000000110 -0.000000219 -0.000001126 7 7 -0.000000204 0.000000193 0.000003093 8 7 -0.000000349 -0.000001436 0.000004004 9 7 -0.000000007 0.000002652 0.000001113 10 6 0.000000005 0.000000000 -0.000000144 11 6 0.000000126 -0.000000420 -0.000001689 12 6 -0.000000117 -0.000001387 0.000001044 13 6 0.000000097 0.000000367 -0.000000311 14 6 0.000000194 0.000001009 -0.000002799 15 6 0.000000050 -0.000001078 -0.000001439 16 6 -0.000000064 -0.000000892 -0.000000738 17 6 -0.000000016 0.000001845 -0.000000255 18 6 0.000000057 -0.000001051 -0.000000984 19 6 0.000000089 -0.000000606 -0.000001033 20 6 -0.000000010 0.000002138 -0.000000400 21 6 -0.000000276 -0.000001722 0.000003091 22 6 0.000000077 -0.000002655 -0.000001255 23 6 0.000000049 0.000000916 -0.000000876 24 6 0.000000013 -0.000000285 -0.000000543 25 6 -0.000000195 0.000000255 0.000004554 26 6 0.000000008 -0.000001116 -0.000000613 27 6 0.000000005 0.000001268 0.000000050 28 6 0.000000064 -0.000000319 -0.000000227 29 6 -0.000000004 0.000002042 0.000000430 30 6 0.000000010 0.000001237 0.000000317 31 6 -0.000000137 0.000001973 0.000000830 32 1 0.000000124 -0.000001356 -0.000002214 33 1 -0.000000100 -0.000001316 0.000001429 34 1 -0.000000052 -0.000002481 0.000000609 35 1 0.000000147 0.000001921 -0.000002296 36 1 0.000000183 0.000001452 -0.000002992 37 1 0.000000247 0.000000659 -0.000003930 38 1 -0.000000081 0.000001521 0.000001560 39 1 0.000000007 0.000002775 0.000000109 40 1 0.000000079 -0.000001569 -0.000001355 41 1 0.000000046 0.000003317 -0.000000294 42 1 -0.000000149 -0.000003022 0.000002456 43 1 0.000000056 -0.000003578 -0.000001201 44 1 -0.000000308 0.000000953 0.000005207 45 1 0.000000054 -0.000002283 -0.000001074 46 1 0.000000007 0.000001863 0.000000079 47 1 0.000000009 -0.000000938 -0.000000290 48 1 -0.000000036 0.000003226 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005207 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000034 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 99 DE= -2.77D-11 DEPred=-1.08D-12 R= 2.56D+01 Trust test= 2.56D+01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00202 0.00291 0.00369 0.00571 0.00613 Eigenvalues --- 0.00881 0.01056 0.01259 0.01476 0.01512 Eigenvalues --- 0.01753 0.01862 0.01961 0.02092 0.02112 Eigenvalues --- 0.02147 0.02159 0.02179 0.02190 0.02199 Eigenvalues --- 0.02208 0.02215 0.02220 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02301 0.02438 0.02505 Eigenvalues --- 0.02592 0.02716 0.03035 0.03669 0.04043 Eigenvalues --- 0.04614 0.04887 0.05258 0.05495 0.05574 Eigenvalues --- 0.05658 0.05754 0.05969 0.06647 0.06907 Eigenvalues --- 0.07570 0.08348 0.08550 0.09301 0.12619 Eigenvalues --- 0.14441 0.14758 0.15736 0.15962 0.15998 Eigenvalues --- 0.15999 0.16002 0.16006 0.16008 0.16014 Eigenvalues --- 0.16076 0.16088 0.16096 0.16260 0.17292 Eigenvalues --- 0.17794 0.19357 0.21217 0.21833 0.22294 Eigenvalues --- 0.22538 0.22705 0.23475 0.24072 0.24117 Eigenvalues --- 0.24436 0.24837 0.24908 0.25029 0.25155 Eigenvalues --- 0.25325 0.25866 0.26360 0.27009 0.27631 Eigenvalues --- 0.28524 0.28784 0.29543 0.30668 0.31565 Eigenvalues --- 0.32622 0.33254 0.33983 0.34212 0.34499 Eigenvalues --- 0.34549 0.34575 0.34632 0.34902 0.35242 Eigenvalues --- 0.35451 0.35478 0.35522 0.35559 0.35626 Eigenvalues --- 0.35652 0.35738 0.35927 0.36146 0.36263 Eigenvalues --- 0.37261 0.39745 0.41249 0.42192 0.42598 Eigenvalues --- 0.43167 0.43371 0.44571 0.45747 0.46412 Eigenvalues --- 0.46717 0.46865 0.47481 0.47602 0.47934 Eigenvalues --- 0.48067 0.49368 0.49920 0.51001 0.52376 Eigenvalues --- 0.52926 0.53579 0.54718 0.56639 0.61115 Eigenvalues --- 0.63981 0.65808 1.29699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.89355726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02018428D-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 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.883767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570279 2.611278 2 9 0 -3.549739 -0.898615 1.750514 3 9 0 -6.946878 -0.979045 -1.466045 4 8 0 -0.786284 0.289482 -1.237565 5 7 0 -2.181892 2.002427 0.774031 6 7 0 1.563629 -1.046312 0.241182 7 7 0 -1.975601 2.737075 -0.338055 8 7 0 -3.800810 3.472922 0.762417 9 7 0 8.679463 0.813925 -1.719937 10 6 0 -1.504199 -0.187919 -0.127175 11 6 0 -0.870558 -1.549399 0.280158 12 6 0 -1.370797 0.828627 1.032150 13 6 0 -2.977450 -0.400218 -0.488845 14 6 0 -0.778640 -2.495182 -0.919881 15 6 0 0.492557 -1.364298 0.895623 16 6 0 -3.933674 -0.750496 0.461865 17 6 0 -3.426304 -0.253480 -1.801891 18 6 0 2.660457 -0.940684 1.072214 19 6 0 -5.271355 -0.950463 0.169959 20 6 0 -4.760418 -0.446062 -2.148546 21 6 0 -3.280116 2.444262 1.407454 22 6 0 2.403997 -1.185990 2.393535 23 6 0 -5.659033 -0.791080 -1.152006 24 6 0 3.964018 -0.574784 0.486993 25 6 0 -2.969849 3.607830 -0.299341 26 6 0 5.149487 -0.668276 1.227206 27 6 0 4.019603 -0.123419 -0.837498 28 6 0 6.364294 -0.310034 0.664848 29 6 0 5.230595 0.235765 -1.410051 30 6 0 6.406784 0.144758 -0.658320 31 6 0 7.665778 0.515511 -1.247024 32 1 0 -1.528068 -1.981987 1.042072 33 1 0 -0.323303 1.131719 1.105261 34 1 0 -1.695448 0.405600 1.982871 35 1 0 -0.109858 -2.072039 -1.669946 36 1 0 -1.764803 -2.646819 -1.364736 37 1 0 -0.385485 -3.463409 -0.602747 38 1 0 -1.011310 1.229679 -1.350463 39 1 0 -2.700295 0.009848 -2.562141 40 1 0 -5.980347 -1.217490 0.943284 41 1 0 -5.107039 -0.333124 -3.168520 42 1 0 -3.647032 1.993294 2.319019 43 1 0 3.081736 -1.154202 3.233492 44 1 0 -3.091964 4.364672 -1.060514 45 1 0 5.129115 -1.036163 2.247503 46 1 0 3.099793 -0.057565 -1.406846 47 1 0 7.281044 -0.385330 1.238713 48 1 0 5.272548 0.587580 -2.434774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540695 4.239915 6.293987 0.000000 5 N 4.970702 3.352695 6.050802 2.988046 0.000000 6 N 2.561569 5.333520 8.680315 3.081093 4.858772 7 N 5.886842 4.478646 6.308367 2.866060 1.348703 8 N 7.036963 4.488843 5.889295 4.818878 2.187096 9 N 9.348559 12.826933 15.730917 9.492529 11.207206 10 C 3.803955 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347928 2.385806 3.818242 12 C 3.567360 2.871794 6.371918 2.404982 1.449933 13 C 4.983806 2.364455 4.128718 2.416087 2.828511 14 C 3.955601 4.166417 6.375275 2.802737 5.006689 15 C 1.746355 4.157868 7.814800 2.986791 4.301430 16 C 5.213863 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612620 3.610218 2.753721 3.643220 18 C 2.536359 6.247271 9.937057 4.327634 5.674430 19 C 6.522559 2.337692 2.341945 4.861527 4.316160 20 C 7.364251 4.107702 2.351698 4.143024 4.602754 21 C 5.811138 3.371233 5.781104 4.225920 1.342587 22 C 1.716544 5.995251 10.118204 5.053692 5.815425 23 C 7.468890 3.589610 1.338842 4.991854 4.858374 24 C 3.982970 7.626133 11.091683 5.127029 6.670579 25 C 7.006176 4.984599 6.182021 4.081624 2.085743 26 C 4.703887 8.717996 12.396460 6.498137 7.815826 27 C 4.970798 8.037019 11.017753 4.840154 6.750910 28 C 6.078687 9.990654 13.497244 7.423569 8.854191 29 C 6.288973 9.400546 12.238045 6.019591 7.926933 30 C 6.759036 10.296770 13.425187 7.217805 8.903254 31 C 8.193333 11.694992 14.690521 8.455090 10.162293 32 H 2.792829 2.400572 6.054755 3.302509 4.046590 33 H 3.272720 3.866329 7.412063 2.532301 2.078990 34 H 3.202501 2.278896 6.433489 3.348323 2.061013 35 H 4.394526 4.990917 6.926836 2.494251 5.183398 36 H 4.823692 3.993369 5.444780 3.097666 5.134566 37 H 3.897751 4.704095 7.068891 3.827248 5.915907 38 H 5.159522 4.537545 6.334255 0.973320 2.545757 39 H 6.413490 4.488413 4.495865 2.344383 3.920352 40 H 6.938324 2.580921 2.606896 5.831411 4.982446 41 H 8.317808 5.190555 2.588559 4.773379 5.436450 42 H 5.663623 2.948865 5.835280 4.871976 2.129250 43 H 2.453452 6.800075 11.076527 6.085735 6.612038 44 H 7.964291 5.984449 6.601525 4.685582 3.126338 45 H 4.431238 8.694161 12.634212 6.992495 8.053259 46 H 4.896681 7.408952 10.089015 3.905214 6.074207 47 H 6.782671 10.855012 14.494895 8.465762 9.770593 48 H 7.114450 9.877154 12.357472 6.183172 8.238137 6 7 8 9 10 6 N 0.000000 7 N 5.213030 0.000000 8 N 7.033660 2.254750 0.000000 9 N 7.611936 10.915058 12.999599 0.000000 10 C 3.206882 2.970232 4.412206 10.356039 0.000000 11 C 2.485937 4.469582 5.834609 10.039352 1.555972 12 C 3.570977 2.425989 3.601391 10.420265 1.547642 13 C 4.644543 3.296824 4.152686 11.784454 1.531779 14 C 2.988898 5.398865 6.897964 10.052163 2.545247 15 C 1.294837 4.943180 6.469116 8.866298 2.533184 16 C 5.509677 4.078856 4.236183 12.895693 2.562384 17 C 5.449969 3.631911 4.538944 12.153011 2.550189 18 C 1.380146 6.083404 7.830955 6.863177 4.398812 19 C 6.836027 4.971721 4.698920 14.188379 3.855027 20 C 6.787096 4.600591 4.975237 13.505617 3.841294 21 C 6.083269 2.198705 1.321112 12.468766 3.526662 22 C 2.314811 6.483279 7.928786 7.765422 4.756482 23 C 7.360228 5.165080 5.029883 14.439219 4.321658 24 C 2.458583 6.850415 8.760841 5.388365 5.516182 25 C 6.519634 1.322211 1.355001 12.063601 4.072528 26 C 3.738119 8.050673 9.872860 4.831491 6.807101 27 C 2.836740 6.661407 8.755128 4.834419 5.569659 28 C 4.875242 8.935577 10.846641 3.508631 7.909197 29 C 4.221011 7.702921 9.836924 3.510697 6.868968 30 C 5.067929 8.779924 10.830058 2.596129 7.935770 31 C 6.472270 9.935682 12.011111 1.157693 9.264845 32 H 3.327987 4.937062 5.916047 10.937984 2.141586 33 H 3.008482 2.718532 4.206166 9.441003 2.157512 34 H 3.970278 3.301660 3.915421 11.023443 2.200258 35 H 2.739541 5.327523 7.091270 9.251132 2.806107 36 H 4.027289 5.484963 6.791269 11.008434 2.765079 37 H 3.217704 6.406600 7.851166 10.085484 3.493784 38 H 3.787318 2.055984 4.156647 9.706722 1.936222 39 H 5.211059 3.592980 4.925110 11.439176 2.720076 40 H 7.578510 5.772209 5.175236 15.037600 4.716122 41 H 7.525458 5.219536 5.625344 13.909773 4.717131 42 H 6.380251 3.225978 2.153127 13.024844 3.915775 43 H 3.357114 7.312637 8.653667 7.729458 5.767026 44 H 7.255874 2.101734 2.149595 12.312967 4.911029 45 H 4.091225 8.449818 10.113402 5.636344 7.096441 46 H 2.460369 5.891685 8.049123 5.655991 4.780302 47 H 5.841302 9.895509 11.743955 3.485311 8.892981 48 H 4.856586 7.845522 10.043558 3.488452 7.200743 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489590 17 C 3.542058 3.664404 1.395382 3.579566 4.885486 18 C 3.669599 4.402621 5.874947 4.267586 2.215947 19 C 4.442733 4.372973 2.449243 4.874259 5.824134 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798551 2.529156 3.432001 6.005995 5.385181 22 C 3.914222 4.490114 6.155122 4.777225 2.434981 23 C 5.055257 5.077691 2.789881 5.174561 6.508719 24 C 4.936171 5.543195 7.011898 5.306602 3.583483 25 C 5.598201 3.471859 4.012533 6.514079 6.175618 26 C 6.157453 6.692747 8.310463 6.564317 4.720316 27 C 5.215003 5.784322 7.011201 5.353053 4.121109 28 C 7.350313 7.827074 9.413147 7.635951 5.970094 29 C 6.577818 7.063583 8.284027 6.618855 5.506844 30 C 7.530646 7.988500 9.401573 7.659505 6.298418 31 C 8.914325 9.324826 10.709422 8.971036 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858090 1.092910 3.454346 4.178869 2.634328 34 H 2.720605 1.090055 2.898664 4.204883 3.016955 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697372 4.014274 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756876 3.746363 39 H 3.722613 3.918787 2.131554 3.558784 4.902929 40 H 5.163316 5.044050 3.425830 5.671123 6.474744 41 H 5.596470 5.740627 3.423493 5.335345 6.995431 42 H 4.941299 2.862469 3.749846 6.234145 5.516855 43 H 4.949646 5.348137 7.151086 5.826769 3.494799 44 H 6.458195 4.454803 4.800427 7.240777 7.035366 45 H 6.334820 6.870472 8.579536 6.860221 4.840756 46 H 4.564564 5.169160 6.155731 4.606664 3.715722 47 H 8.289904 8.739034 10.402951 8.606365 6.867288 48 H 7.048070 7.497446 8.533748 6.958102 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766195 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395254 4.195126 6.845484 4.125601 4.815641 22 C 6.639809 7.243175 1.368150 7.994422 8.515094 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899686 7.743326 1.475005 9.248446 9.114736 25 C 4.528068 4.168420 7.366850 5.127886 4.802055 26 C 9.115718 9.104487 2.508685 10.478137 10.471451 27 C 8.083080 7.509228 2.482378 9.381944 8.883227 28 C 10.309381 10.096723 3.779164 11.663764 11.475753 29 C 9.405349 8.679562 3.761819 10.686184 10.041444 30 C 10.439414 9.907370 4.267072 11.758592 11.281678 31 C 11.792810 11.132544 5.705490 13.096807 12.495908 32 H 2.764083 3.831340 4.316127 3.979551 4.794497 33 H 4.122070 4.472016 3.633011 5.449173 5.724040 34 H 2.942732 4.213630 4.649266 4.232336 5.214209 35 H 4.573036 3.784624 4.058823 5.593231 4.949805 36 H 3.411233 2.946143 5.332218 4.186743 3.798868 37 H 4.591616 4.581285 4.295043 5.548306 5.534791 38 H 3.968102 2.869798 4.905274 5.021223 4.183402 39 H 3.353201 1.083702 6.545968 3.872586 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325593 4.698789 7.067331 3.990312 5.210491 43 H 7.553865 8.277740 2.212282 8.899488 9.537672 44 H 5.402875 4.689217 8.110837 5.874902 5.206795 45 H 9.241442 9.497652 2.735817 10.606287 10.838650 46 H 7.310396 6.540978 2.668080 8.565028 7.904680 47 H 11.247521 11.131486 4.656820 12.610485 12.508958 48 H 9.743484 8.762303 4.632232 10.969234 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762091 8.816987 0.000000 24 C 7.901858 2.538137 9.764026 0.000000 25 C 2.088853 7.688336 5.225816 8.135791 0.000000 26 C 8.987691 3.027551 11.067964 1.400711 9.302636 27 C 8.057214 3.765477 9.706733 1.400391 7.941302 28 C 10.057448 4.409038 12.169336 2.421374 10.168852 29 C 9.232984 4.947556 10.940977 2.420740 8.935982 30 C 10.168145 5.206440 12.112120 2.792237 10.002149 31 C 11.427115 6.620810 13.389055 4.230672 11.116524 32 H 4.774397 4.233343 4.826708 5.696608 5.926566 33 H 3.249128 3.803892 6.104295 4.655699 3.886931 34 H 2.645453 4.416701 5.193216 5.935348 4.133626 35 H 6.318062 4.859673 5.718606 4.846712 6.505307 36 H 5.991687 5.799786 4.319032 6.367230 6.458160 37 H 6.878980 4.684607 5.937452 5.333841 7.534813 38 H 3.772109 5.614027 5.071900 5.602341 3.255201 39 H 4.692574 7.214052 3.374032 7.352012 4.258920 40 H 4.573306 8.508903 2.162246 9.975553 5.821592 41 H 5.656064 9.385068 2.140268 9.782906 5.322677 42 H 1.081180 6.835814 4.883533 8.238897 3.149780 43 H 7.533693 1.079755 9.785984 2.942347 8.472282 44 H 3.132769 8.540837 5.760207 8.750994 1.080326 45 H 9.139705 2.733138 11.313747 2.160953 9.677102 46 H 7.408284 4.024968 8.793180 2.145000 7.176507 47 H 10.934952 5.075457 13.165324 3.406412 11.108184 48 H 9.558140 5.889542 11.092594 3.405886 9.034328 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808072 6.145218 8.076330 7.524018 8.389055 33 H 5.762490 4.920418 6.855405 6.162411 7.026976 34 H 6.969747 6.395009 8.198094 7.714326 8.525848 35 H 6.166421 4.641394 7.104264 5.823568 6.957313 36 H 7.644619 6.332842 8.698391 7.566171 8.664108 37 H 6.465092 5.533122 7.557122 6.773181 7.691351 38 H 6.942768 5.234892 7.799470 6.320822 7.528894 39 H 8.742887 6.938961 9.627178 8.017316 9.304925 40 H 11.146993 10.216025 12.381081 11.547092 12.564309 41 H 11.163828 9.421955 12.094905 10.501549 11.793965 42 H 9.254986 8.556949 10.405203 9.788112 10.647105 43 H 2.921798 4.302914 4.252733 5.302084 5.281045 44 H 9.923998 8.412318 10.688806 9.297045 10.401714 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350951 3.339254 0.000000 34 H 9.903376 2.571710 1.783319 0.000000 35 H 8.205778 3.061775 4.243983 4.689974 0.000000 36 H 9.947365 2.508141 4.738793 4.530843 1.778305 37 H 9.003874 2.491091 4.902689 4.834320 1.775048 38 H 8.707043 4.038077 2.552162 3.501180 3.437444 39 H 10.461391 4.281574 4.512042 4.671559 3.441021 40 H 13.929016 4.518518 6.127574 4.698460 6.482427 41 H 12.944389 5.766877 6.579901 6.222660 5.499216 42 H 11.953250 4.682250 3.641798 2.538198 6.704504 43 H 6.623927 5.170865 4.620509 5.178661 5.922196 44 H 11.427154 6.866348 4.775777 5.185239 7.120086 45 H 4.588472 6.831232 5.977734 6.980213 6.623163 46 H 4.604583 5.578324 4.409384 5.890589 3.798577 47 H 2.671783 8.954800 7.755343 9.041944 8.119773 48 H 2.672732 8.058505 6.643906 8.252373 6.052175 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793309 0.000000 39 H 3.060523 4.610974 2.410149 0.000000 40 H 5.014054 6.223892 5.995101 4.955109 0.000000 41 H 4.447174 6.218919 4.745807 2.505543 4.295545 42 H 6.216388 6.996429 4.582056 5.353139 4.200731 43 H 6.845477 5.663108 6.591553 8.268994 9.347214 44 H 7.142473 8.295386 3.773775 4.623071 6.596855 45 H 7.947868 6.665303 7.468884 9.248053 11.187225 46 H 5.510926 4.938979 4.308288 5.914412 9.450792 47 H 9.680890 8.464113 8.836019 10.687834 13.290758 48 H 7.818608 7.195844 6.408970 7.994762 11.886849 41 42 43 44 45 41 H 0.000000 42 H 6.136524 0.000000 43 H 10.426696 7.484606 0.000000 44 H 5.529332 4.165666 9.327971 0.000000 45 H 11.602001 9.284583 2.275493 10.377772 0.000000 46 H 8.398305 7.975447 4.768194 7.616692 4.293026 47 H 13.148804 11.236003 4.712165 11.638225 2.464151 48 H 10.446143 10.204582 6.321606 9.280090 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891729 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234229748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 493 440. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000155 -0.000003050 -0.000001713 2 9 -0.000000000 -0.000002330 -0.000001006 3 9 0.000000003 0.000001171 -0.000001086 4 8 -0.000000050 0.000001374 0.000000479 5 7 -0.000000271 -0.000000949 0.000002334 6 7 0.000000002 -0.000000107 -0.000001123 7 7 -0.000000348 0.000000125 0.000003625 8 7 -0.000000287 -0.000000872 0.000004399 9 7 -0.000000102 0.000002628 0.000001142 10 6 -0.000000053 0.000000044 -0.000000122 11 6 0.000000073 -0.000000410 -0.000001687 12 6 -0.000000056 -0.000001206 0.000001152 13 6 -0.000000092 0.000000293 -0.000000434 14 6 0.000000186 0.000001000 -0.000002818 15 6 0.000000101 -0.000001038 -0.000001500 16 6 0.000000209 -0.000000800 -0.000000870 17 6 0.000000140 0.000001815 0.000000011 18 6 0.000000043 -0.000001082 -0.000000925 19 6 0.000000129 -0.000000611 -0.000000915 20 6 0.000000124 0.000002156 -0.000000476 21 6 0.000000020 -0.000002277 0.000002911 22 6 0.000000041 -0.000002688 -0.000001221 23 6 0.000000016 0.000000906 -0.000000867 24 6 0.000000043 -0.000000298 -0.000000517 25 6 -0.000000184 -0.000000004 0.000004019 26 6 0.000000062 -0.000001014 -0.000000588 27 6 -0.000000010 0.000001182 -0.000000025 28 6 -0.000000010 -0.000000302 -0.000000112 29 6 -0.000000033 0.000001973 0.000000365 30 6 -0.000000093 0.000001194 0.000000367 31 6 0.000000139 0.000002064 0.000000714 32 1 0.000000158 -0.000001353 -0.000002228 33 1 -0.000000134 -0.000001378 0.000001485 34 1 -0.000000040 -0.000002467 0.000000530 35 1 0.000000150 0.000001923 -0.000002306 36 1 0.000000220 0.000001450 -0.000002984 37 1 0.000000255 0.000000647 -0.000003940 38 1 -0.000000094 0.000001423 0.000001521 39 1 -0.000000021 0.000002766 0.000000120 40 1 0.000000040 -0.000001570 -0.000001341 41 1 0.000000016 0.000003307 -0.000000320 42 1 -0.000000184 -0.000002992 0.000002409 43 1 0.000000041 -0.000003604 -0.000001220 44 1 -0.000000339 0.000001061 0.000005204 45 1 0.000000046 -0.000002205 -0.000001054 46 1 -0.000000001 0.000001805 0.000000062 47 1 0.000000008 -0.000000870 -0.000000274 48 1 -0.000000018 0.000003170 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000096 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=-5.88D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00298 0.00376 0.00582 0.00669 Eigenvalues --- 0.00885 0.01089 0.01256 0.01473 0.01516 Eigenvalues --- 0.01752 0.01872 0.01961 0.02093 0.02114 Eigenvalues --- 0.02147 0.02159 0.02181 0.02191 0.02199 Eigenvalues --- 0.02209 0.02215 0.02221 0.02239 0.02270 Eigenvalues --- 0.02274 0.02281 0.02304 0.02453 0.02511 Eigenvalues --- 0.02597 0.02717 0.03047 0.03689 0.04043 Eigenvalues --- 0.04654 0.04888 0.05288 0.05524 0.05596 Eigenvalues --- 0.05676 0.05766 0.05974 0.06731 0.06956 Eigenvalues --- 0.07590 0.08379 0.08575 0.09312 0.12628 Eigenvalues --- 0.14754 0.14895 0.15780 0.15964 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16015 Eigenvalues --- 0.16074 0.16097 0.16158 0.16274 0.17318 Eigenvalues --- 0.17775 0.19541 0.21250 0.21864 0.22315 Eigenvalues --- 0.22580 0.22794 0.23484 0.24081 0.24126 Eigenvalues --- 0.24377 0.24845 0.24912 0.25037 0.25144 Eigenvalues --- 0.25488 0.25878 0.26368 0.26998 0.27823 Eigenvalues --- 0.28546 0.28807 0.29575 0.31056 0.31615 Eigenvalues --- 0.32666 0.33379 0.34028 0.34211 0.34496 Eigenvalues --- 0.34574 0.34575 0.34634 0.34901 0.35255 Eigenvalues --- 0.35477 0.35492 0.35522 0.35611 0.35631 Eigenvalues --- 0.35669 0.35770 0.35932 0.36162 0.36264 Eigenvalues --- 0.37393 0.39769 0.41347 0.42202 0.42618 Eigenvalues --- 0.43190 0.43418 0.44629 0.45932 0.46603 Eigenvalues --- 0.46782 0.46890 0.47481 0.47637 0.47942 Eigenvalues --- 0.48134 0.49887 0.50283 0.51305 0.52689 Eigenvalues --- 0.53232 0.53706 0.54742 0.56649 0.61125 Eigenvalues --- 0.64283 0.66207 1.29908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.89686078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17153 0.82847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.644572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570290 2.611274 2 9 0 -3.549739 -0.898615 1.750513 3 9 0 -6.946880 -0.979040 -1.466044 4 8 0 -0.786285 0.289483 -1.237567 5 7 0 -2.181890 2.002425 0.774034 6 7 0 1.563628 -1.046313 0.241180 7 7 0 -1.975601 2.737074 -0.338052 8 7 0 -3.800803 3.472926 0.762429 9 7 0 8.679462 0.813930 -1.719935 10 6 0 -1.504199 -0.187919 -0.127177 11 6 0 -0.870559 -1.549401 0.280154 12 6 0 -1.370795 0.828624 1.032149 13 6 0 -2.977451 -0.400217 -0.488846 14 6 0 -0.778641 -2.495181 -0.919888 15 6 0 0.492556 -1.364303 0.895619 16 6 0 -3.933674 -0.750494 0.461864 17 6 0 -3.426305 -0.253479 -1.801892 18 6 0 2.660455 -0.940687 1.072213 19 6 0 -5.271356 -0.950460 0.169959 20 6 0 -4.760419 -0.446059 -2.148546 21 6 0 -3.280109 2.444263 1.407463 22 6 0 2.403995 -1.185999 2.393532 23 6 0 -5.659034 -0.791076 -1.152005 24 6 0 3.964017 -0.574784 0.486993 25 6 0 -2.969846 3.607833 -0.299333 26 6 0 5.149482 -0.668251 1.227214 27 6 0 4.019605 -0.123442 -0.837506 28 6 0 6.364289 -0.310008 0.664857 29 6 0 5.230597 0.235743 -1.410058 30 6 0 6.406783 0.144760 -0.658319 31 6 0 7.665777 0.515515 -1.247023 32 1 0 -1.528069 -1.981990 1.042066 33 1 0 -0.323301 1.131715 1.105259 34 1 0 -1.695445 0.405596 1.982870 35 1 0 -0.109858 -2.072038 -1.669951 36 1 0 -1.764804 -2.646816 -1.364743 37 1 0 -0.385487 -3.463410 -0.602755 38 1 0 -1.011312 1.229679 -1.350465 39 1 0 -2.700296 0.009848 -2.562142 40 1 0 -5.980347 -1.217487 0.943285 41 1 0 -5.107041 -0.333121 -3.168520 42 1 0 -3.647022 1.993295 2.319029 43 1 0 3.081734 -1.154216 3.233490 44 1 0 -3.091962 4.364676 -1.060504 45 1 0 5.129109 -1.036117 2.247519 46 1 0 3.099798 -0.057607 -1.406860 47 1 0 7.281037 -0.385285 1.238729 48 1 0 5.272552 0.587540 -2.434787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970703 3.352693 6.050803 2.988047 0.000000 6 N 2.561569 5.333519 8.680315 3.081093 4.858769 7 N 5.886844 4.478643 6.308365 2.866060 1.348703 8 N 7.036963 4.488843 5.889303 4.818881 2.187096 9 N 9.348560 12.826931 15.730917 9.492528 11.207201 10 C 3.803957 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124657 6.347928 2.385806 3.818242 12 C 3.567362 2.871794 6.371918 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828511 14 C 3.955600 4.166420 6.375276 2.802737 5.006690 15 C 1.746355 4.157867 7.814799 2.986792 4.301430 16 C 5.213862 1.352761 3.584477 3.725007 3.277920 17 C 6.213848 3.612619 3.610218 2.753721 3.643222 18 C 2.536359 6.247269 9.937057 4.327634 5.674427 19 C 6.522557 2.337692 2.341945 4.861527 4.316160 20 C 7.364250 4.107702 2.351698 4.143024 4.602756 21 C 5.811137 3.371233 5.781112 4.225923 1.342587 22 C 1.716544 5.995249 10.118202 5.053694 5.815424 23 C 7.468889 3.589610 1.338842 4.991854 4.858375 24 C 3.982971 7.626131 11.091683 5.127029 6.670574 25 C 7.006177 4.984597 6.182023 4.081626 2.085743 26 C 4.703887 8.717991 12.396459 6.498133 7.815811 27 C 4.970799 8.037021 11.017754 4.840159 6.750919 28 C 6.078688 9.990649 13.497243 7.423565 8.854176 29 C 6.288974 9.400546 12.238046 6.019594 7.926940 30 C 6.759037 10.296768 13.425187 7.217804 8.903249 31 C 8.193334 11.694990 14.690521 8.455089 10.162289 32 H 2.792829 2.400573 6.054753 3.302509 4.046590 33 H 3.272722 3.866328 7.412064 2.532301 2.078990 34 H 3.202500 2.278895 6.433490 3.348323 2.061013 35 H 4.394525 4.990920 6.926838 2.494251 5.183399 36 H 4.823691 3.993373 5.444782 3.097665 5.134567 37 H 3.897749 4.704097 7.068892 3.827248 5.915907 38 H 5.159526 4.537544 6.334253 0.973320 2.545758 39 H 6.413491 4.488413 4.495865 2.344383 3.920354 40 H 6.938323 2.580921 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773379 5.436453 42 H 5.663621 2.948867 5.835290 4.871978 2.129250 43 H 2.453452 6.800073 11.076525 6.085737 6.612038 44 H 7.964293 5.984447 6.601526 4.685584 3.126338 45 H 4.431238 8.694154 12.634212 6.992491 8.053235 46 H 4.896682 7.408957 10.089017 3.905224 6.074229 47 H 6.782671 10.855005 14.494894 8.465757 9.770572 48 H 7.114451 9.877156 12.357473 6.183177 8.238151 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611936 10.915056 12.999592 0.000000 10 C 3.206881 2.970231 4.412208 10.356038 0.000000 11 C 2.485937 4.469582 5.834611 10.039352 1.555972 12 C 3.570974 2.425989 3.601391 10.420261 1.547642 13 C 4.644542 3.296822 4.152691 11.784453 1.531779 14 C 2.988900 5.398865 6.897968 10.052163 2.545247 15 C 1.294837 4.943181 6.469115 8.866298 2.533184 16 C 5.509676 4.078853 4.236186 12.895691 2.562384 17 C 5.449969 3.631910 4.538952 12.153011 2.550189 18 C 1.380146 6.083403 7.830951 6.863177 4.398811 19 C 6.836026 4.971718 4.698924 14.188378 3.855027 20 C 6.787096 4.600590 4.975247 13.505617 3.841294 21 C 6.083265 2.198705 1.321112 12.468758 3.526664 22 C 2.314811 6.483280 7.928783 7.765424 4.756482 23 C 7.360228 5.165078 5.029890 14.439219 4.321658 24 C 2.458583 6.850413 8.760836 5.388365 5.516181 25 C 6.519632 1.322211 1.355001 12.063597 4.072529 26 C 3.738121 8.050659 9.872840 4.831491 6.807097 27 C 2.836737 6.661419 8.755138 4.834419 5.569662 28 C 4.875244 8.935564 10.846622 3.508631 7.909193 29 C 4.221009 7.702931 9.836932 3.510697 6.868969 30 C 5.067929 8.779922 10.830052 2.596129 7.935768 31 C 6.472270 9.935680 12.011105 1.157693 9.264844 32 H 3.327987 4.937062 5.916048 10.937984 2.141586 33 H 3.008478 2.718533 4.206165 9.440998 2.157512 34 H 3.970274 3.301659 3.915421 11.023438 2.200258 35 H 2.739541 5.327523 7.091274 9.251132 2.806107 36 H 4.027290 5.484961 6.791274 11.008434 2.765079 37 H 3.217706 6.406600 7.851169 10.085486 3.493784 38 H 3.787319 2.055985 4.156650 9.706721 1.936222 39 H 5.211059 3.592981 4.925119 11.439176 2.720076 40 H 7.578510 5.772206 5.175239 15.037599 4.716122 41 H 7.525458 5.219536 5.625355 13.909773 4.717131 42 H 6.380246 3.225978 2.153127 13.024835 3.915778 43 H 3.357114 7.312640 8.653664 7.729461 5.767027 44 H 7.255873 2.101734 2.149595 12.312963 4.911030 45 H 4.091229 8.449796 10.113372 5.636344 7.096435 46 H 2.460364 5.891712 8.049147 5.655991 4.780309 47 H 5.841304 9.895489 11.743927 3.485311 8.892976 48 H 4.856583 7.845542 10.043576 3.488452 7.200747 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861011 4.489590 17 C 3.542057 3.664405 1.395382 3.579566 4.885486 18 C 3.669599 4.402618 5.874947 4.267587 2.215947 19 C 4.442733 4.372973 2.449243 4.874261 5.824133 20 C 4.716668 4.819875 2.436325 4.643605 6.140348 21 C 4.798553 2.529156 3.432005 6.005998 5.385180 22 C 3.914222 4.490112 6.155122 4.777225 2.434981 23 C 5.055257 5.077692 2.789881 5.174562 6.508718 24 C 4.936171 5.543191 7.011898 5.306603 3.583483 25 C 5.598202 3.471859 4.012535 6.514081 6.175619 26 C 6.157455 6.692735 8.310460 6.564325 4.720318 27 C 5.215000 5.784328 7.011203 5.353045 4.121108 28 C 7.350315 7.827063 9.413144 7.635958 5.970095 29 C 6.577816 7.063587 8.284028 6.618848 5.506843 30 C 7.530646 7.988496 9.401572 7.659505 6.298418 31 C 8.914324 9.324821 10.709421 8.971037 7.718790 32 H 1.095429 2.815029 2.635604 2.162006 2.117997 33 H 2.858090 1.092910 3.454346 4.178868 2.634327 34 H 2.720605 1.090055 2.898664 4.204883 3.016952 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442729 2.695302 3.756876 3.746365 39 H 3.722612 3.918788 2.131554 3.558783 4.902929 40 H 5.163317 5.044050 3.425830 5.671125 6.474744 41 H 5.596469 5.740628 3.423493 5.335345 6.995431 42 H 4.941301 2.862469 3.749852 6.234149 5.516853 43 H 4.949646 5.348137 7.151086 5.826769 3.494799 44 H 6.458196 4.454804 4.800428 7.240778 7.035367 45 H 6.334825 6.870453 8.579532 6.860236 4.840760 46 H 4.564559 5.169175 6.155736 4.606647 3.715719 47 H 8.289907 8.739018 10.402947 8.606375 6.867290 48 H 7.048066 7.497455 8.533751 6.958091 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766195 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395258 4.195133 6.845479 4.125606 4.815649 22 C 6.639808 7.243175 1.368150 7.994421 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743326 1.475005 9.248446 9.114737 25 C 4.528068 4.168425 7.366848 5.127886 4.802060 26 C 9.115714 9.104486 2.508685 10.478134 10.471451 27 C 8.083081 7.509230 2.482378 9.381945 8.883228 28 C 10.309378 10.096722 3.779164 11.663762 11.475752 29 C 9.405350 8.679564 3.761819 10.686184 10.041445 30 C 10.439413 9.907370 4.267072 11.758591 11.281678 31 C 11.792808 11.132543 5.705490 13.096806 12.495908 32 H 2.764082 3.831338 4.316128 3.979550 4.794495 33 H 4.122070 4.472016 3.633007 5.449173 5.724041 34 H 2.942732 4.213630 4.649262 4.232336 5.214209 35 H 4.573039 3.784626 4.058824 5.593234 4.949807 36 H 3.411236 2.946142 5.332219 4.186746 3.798867 37 H 4.591617 4.581284 4.295045 5.548307 5.534791 38 H 3.968100 2.869797 4.905275 5.021222 4.183401 39 H 3.353201 1.083702 6.545969 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082591 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325599 4.698797 7.067324 3.990320 5.210501 43 H 7.553863 8.277740 2.212282 8.899486 9.537671 44 H 5.402874 4.689221 8.110836 5.874901 5.206799 45 H 9.241438 9.497651 2.735818 10.606284 10.838650 46 H 7.310400 6.540982 2.668080 8.565031 7.904683 47 H 11.247517 11.131484 4.656820 12.610482 12.508957 48 H 9.743486 8.762305 4.632232 10.969236 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762098 8.816986 0.000000 24 C 7.901852 2.538138 9.764026 0.000000 25 C 2.088854 7.688336 5.225819 8.135787 0.000000 26 C 8.987672 3.027550 11.067962 1.400711 9.302619 27 C 8.057222 3.765479 9.706734 1.400391 7.941314 28 C 10.057430 4.409037 12.169335 2.421374 10.168835 29 C 9.232990 4.947558 10.940978 2.420740 8.935992 30 C 10.168139 5.206441 12.112120 2.792237 10.002145 31 C 11.427107 6.620811 13.389055 4.230673 11.116520 32 H 4.774398 4.233343 4.826707 5.696608 5.926567 33 H 3.249127 3.803891 6.104295 4.655694 3.886931 34 H 2.645452 4.416698 5.193217 5.935343 4.133626 35 H 6.318065 4.859672 5.718609 4.846713 6.505310 36 H 5.991691 5.799785 4.319034 6.367231 6.458162 37 H 6.878983 4.684607 5.937452 5.333844 7.534815 38 H 3.772111 5.614030 5.071899 5.602341 3.255203 39 H 4.692581 7.214052 3.374032 7.352012 4.258926 40 H 4.573310 8.508901 2.162246 9.975552 5.821591 41 H 5.656073 9.385068 2.140268 9.782907 5.322683 42 H 1.081180 6.835808 4.883543 8.238889 3.149780 43 H 7.533690 1.079755 9.785983 2.942348 8.472282 44 H 3.132769 8.540837 5.760209 8.750991 1.080326 45 H 9.139676 2.733135 11.313745 2.160954 9.677075 46 H 7.408305 4.024971 8.793183 2.145000 7.176534 47 H 10.934926 5.075456 13.165322 3.406412 11.108160 48 H 9.558155 5.889544 11.092596 3.405886 9.034349 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389055 33 H 5.762474 4.920426 6.855391 6.162416 7.026970 34 H 6.969734 6.395013 8.198083 7.714328 8.525843 35 H 6.166429 4.641385 7.104270 5.823560 6.957313 36 H 7.644627 6.332834 8.698397 7.566164 8.664108 37 H 6.465105 5.533112 7.557133 6.773173 7.691353 38 H 6.942762 5.234901 7.799465 6.320829 7.528894 39 H 8.742886 6.938963 9.627177 8.017318 9.304925 40 H 11.146990 10.216026 12.381078 11.547093 12.564308 41 H 11.163829 9.421957 12.094906 10.501550 11.793966 42 H 9.254965 8.556954 10.405184 9.788115 10.647097 43 H 2.921795 4.302918 4.252733 5.302088 5.281048 44 H 9.923982 8.412331 10.688790 9.297057 10.401711 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350946 3.339255 0.000000 34 H 9.903371 2.571710 1.783319 0.000000 35 H 8.205778 3.061775 4.243982 4.689973 0.000000 36 H 9.947364 2.508141 4.738792 4.530844 1.778305 37 H 9.003876 2.491090 4.902688 4.834319 1.775048 38 H 8.707043 4.038076 2.552163 3.501181 3.437444 39 H 10.461391 4.281572 4.512042 4.671560 3.441021 40 H 13.929014 4.518518 6.127574 4.698460 6.482430 41 H 12.944390 5.766875 6.579902 6.222661 5.499217 42 H 11.953242 4.682253 3.641796 2.538198 6.704508 43 H 6.623930 5.170864 4.620510 5.178659 5.922195 44 H 11.427151 6.866348 4.775777 5.185238 7.120088 45 H 4.588472 6.831238 5.977711 6.980194 6.623177 46 H 4.604583 5.578319 4.409403 5.890600 3.798557 47 H 2.671783 8.954803 7.755324 9.041928 8.119783 48 H 2.672732 8.058501 6.643917 8.252380 6.052162 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060519 4.610972 2.410149 0.000000 40 H 5.014058 6.223894 5.995100 4.955109 0.000000 41 H 4.447173 6.218917 4.745805 2.505543 4.295544 42 H 6.216394 6.996431 4.582059 5.353147 4.200738 43 H 6.845476 5.663106 6.591557 8.268995 9.347211 44 H 7.142474 8.295388 3.773777 4.623077 6.596854 45 H 7.947882 6.665327 7.468874 9.248052 11.187222 46 H 5.510910 4.938956 4.308307 5.914416 9.450795 47 H 9.680901 8.464131 8.836010 10.687832 13.290754 48 H 7.818596 7.195828 6.408981 7.994764 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136535 0.000000 43 H 10.426695 7.484600 0.000000 44 H 5.529338 4.165666 9.327973 0.000000 45 H 11.602002 9.284553 2.275484 10.377745 0.000000 46 H 8.398307 7.975464 4.768200 7.616721 4.293026 47 H 13.148804 11.235976 4.712162 11.638200 2.464150 48 H 10.446145 10.204593 6.321611 9.280114 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891727 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233583186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3120 1903. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2764 1503. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000109 -0.000003024 -0.000001698 2 9 0.000000027 -0.000002340 -0.000000942 3 9 0.000000059 0.000001178 -0.000001074 4 8 -0.000000045 0.000001315 0.000000452 5 7 -0.000000182 -0.000001087 0.000002487 6 7 0.000000029 -0.000000202 -0.000001106 7 7 -0.000000168 0.000000338 0.000003480 8 7 -0.000000162 -0.000001055 0.000004299 9 7 -0.000000083 0.000002626 0.000001143 10 6 0.000000017 0.000000037 -0.000000123 11 6 0.000000109 -0.000000440 -0.000001700 12 6 -0.000000049 -0.000001297 0.000001108 13 6 0.000000000 0.000000309 -0.000000403 14 6 0.000000180 0.000001008 -0.000002810 15 6 0.000000112 -0.000000983 -0.000001508 16 6 0.000000088 -0.000000831 -0.000000807 17 6 0.000000047 0.000001833 -0.000000151 18 6 0.000000023 -0.000001112 -0.000000954 19 6 0.000000063 -0.000000615 -0.000001009 20 6 0.000000066 0.000002147 -0.000000442 21 6 -0.000000244 -0.000002023 0.000002850 22 6 0.000000044 -0.000002634 -0.000001211 23 6 0.000000053 0.000000906 -0.000000839 24 6 0.000000066 -0.000000302 -0.000000500 25 6 -0.000000390 -0.000000026 0.000004148 26 6 0.000000082 -0.000001099 -0.000000624 27 6 0.000000009 0.000001304 -0.000000033 28 6 0.000000005 -0.000000348 -0.000000276 29 6 0.000000043 0.000002055 0.000000469 30 6 0.000000000 0.000001223 0.000000335 31 6 -0.000000076 0.000002006 0.000000796 32 1 0.000000138 -0.000001361 -0.000002207 33 1 -0.000000084 -0.000001357 0.000001470 34 1 -0.000000057 -0.000002467 0.000000578 35 1 0.000000156 0.000001928 -0.000002310 36 1 0.000000203 0.000001448 -0.000002990 37 1 0.000000253 0.000000657 -0.000003942 38 1 -0.000000101 0.000001472 0.000001552 39 1 0.000000009 0.000002787 0.000000121 40 1 0.000000070 -0.000001573 -0.000001338 41 1 0.000000036 0.000003314 -0.000000302 42 1 -0.000000170 -0.000003013 0.000002416 43 1 0.000000055 -0.000003580 -0.000001216 44 1 -0.000000325 0.000001015 0.000005226 45 1 0.000000053 -0.000002318 -0.000001070 46 1 -0.000000018 0.000001895 0.000000084 47 1 0.000000002 -0.000000976 -0.000000294 48 1 -0.000000052 0.000003258 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005226 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000053 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= 0.00D+00 DEPred=-3.64D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00240 0.00311 0.00364 0.00507 0.00597 Eigenvalues --- 0.00869 0.01074 0.01252 0.01477 0.01512 Eigenvalues --- 0.01760 0.01854 0.01962 0.02092 0.02111 Eigenvalues --- 0.02147 0.02159 0.02174 0.02190 0.02198 Eigenvalues --- 0.02208 0.02215 0.02220 0.02238 0.02270 Eigenvalues --- 0.02274 0.02281 0.02303 0.02438 0.02506 Eigenvalues --- 0.02581 0.02726 0.03034 0.03688 0.04042 Eigenvalues --- 0.04635 0.04887 0.05269 0.05507 0.05577 Eigenvalues --- 0.05660 0.05756 0.05972 0.06571 0.06837 Eigenvalues --- 0.07568 0.08334 0.08548 0.09295 0.12625 Eigenvalues --- 0.14442 0.14775 0.15713 0.15961 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16076 0.16077 0.16097 0.16264 0.17279 Eigenvalues --- 0.17800 0.19356 0.21252 0.21816 0.22273 Eigenvalues --- 0.22511 0.22704 0.23469 0.24074 0.24109 Eigenvalues --- 0.24435 0.24839 0.24911 0.25027 0.25168 Eigenvalues --- 0.25305 0.25856 0.26361 0.27021 0.27625 Eigenvalues --- 0.28462 0.28805 0.29509 0.30489 0.31575 Eigenvalues --- 0.32599 0.33474 0.33992 0.34226 0.34503 Eigenvalues --- 0.34554 0.34574 0.34653 0.34913 0.35228 Eigenvalues --- 0.35434 0.35478 0.35521 0.35565 0.35624 Eigenvalues --- 0.35654 0.35741 0.35931 0.36144 0.36288 Eigenvalues --- 0.37236 0.39762 0.41280 0.42189 0.42583 Eigenvalues --- 0.43160 0.43333 0.44516 0.45788 0.46476 Eigenvalues --- 0.46722 0.46854 0.47464 0.47605 0.47931 Eigenvalues --- 0.48111 0.49070 0.49919 0.50737 0.52368 Eigenvalues --- 0.52919 0.53611 0.54730 0.56668 0.61089 Eigenvalues --- 0.64467 0.65814 1.29667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.42053024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63228 0.36772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 0.00000 2.04044 R40 2.64696 0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 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1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 -0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 -0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 -0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 -0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 -0.00000 0.00000 -0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 -0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 -0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 -0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 -0.00000 0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 -0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 -0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 0.00000 -0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 0.00000 2.09854 A82 2.09114 -0.00000 -0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 -0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 -0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 -0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 0.00000 -0.00000 0.00000 -0.00000 3.12562 D5 -2.88317 -0.00000 0.00000 0.00000 0.00000 -2.88317 D6 -0.80422 0.00000 0.00000 0.00000 0.00000 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D25 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 0.00000 -0.00000 -0.00000 -0.00000 -0.91056 D31 1.23834 -0.00000 -0.00000 -0.00000 -0.00000 1.23834 D32 -2.99445 0.00000 -0.00000 -0.00000 -0.00000 -2.99445 D33 -2.97653 -0.00000 -0.00000 -0.00000 -0.00000 -2.97653 D34 -0.82762 -0.00000 -0.00000 -0.00000 -0.00000 -0.82763 D35 1.22276 0.00000 -0.00000 -0.00000 -0.00000 1.22276 D36 1.18330 -0.00000 -0.00000 -0.00000 -0.00000 1.18330 D37 -2.95098 -0.00000 -0.00000 -0.00000 -0.00000 -2.95098 D38 -0.90059 0.00000 -0.00000 -0.00000 -0.00000 -0.90060 D39 1.29234 -0.00000 -0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 -0.00000 -0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 -0.00000 -0.00000 -0.00000 -0.00000 -2.89808 D42 -2.94350 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00288 D79 0.00309 0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 0.00000 -0.00000 0.00000 -3.12539 D87 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D88 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D89 -2.95282 0.00000 0.00001 0.00000 0.00001 -2.95281 D90 0.18910 0.00000 0.00001 0.00000 0.00001 0.18911 D91 0.19844 0.00000 0.00001 0.00000 0.00001 0.19845 D92 -2.94282 0.00000 0.00001 0.00000 0.00001 -2.94281 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 -0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02354 0.00000 0.00000 -0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 -0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 -0.00000 0.00000 0.00000 3.13404 D106 -0.00530 0.00000 -0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12287 -0.00000 -0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.708896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570285 2.611277 2 9 0 -3.549744 -0.898613 1.750513 3 9 0 -6.946877 -0.979048 -1.466052 4 8 0 -0.786286 0.289483 -1.237565 5 7 0 -2.181892 2.002426 0.774035 6 7 0 1.563627 -1.046310 0.241182 7 7 0 -1.975598 2.737077 -0.338049 8 7 0 -3.800801 3.472932 0.762429 9 7 0 8.679461 0.813925 -1.719940 10 6 0 -1.504200 -0.187919 -0.127175 11 6 0 -0.870559 -1.549399 0.280157 12 6 0 -1.370798 0.828625 1.032152 13 6 0 -2.977451 -0.400219 -0.488846 14 6 0 -0.778640 -2.495181 -0.919883 15 6 0 0.492556 -1.364299 0.895622 16 6 0 -3.933676 -0.750495 0.461863 17 6 0 -3.426303 -0.253483 -1.801893 18 6 0 2.660456 -0.940684 1.072214 19 6 0 -5.271357 -0.950463 0.169956 20 6 0 -4.760416 -0.446066 -2.148549 21 6 0 -3.280113 2.444265 1.407461 22 6 0 2.403996 -1.185995 2.393534 23 6 0 -5.659032 -0.791082 -1.152010 24 6 0 3.964017 -0.574783 0.486993 25 6 0 -2.969842 3.607838 -0.299332 26 6 0 5.149484 -0.668261 1.227210 27 6 0 4.019603 -0.123432 -0.837503 28 6 0 6.364291 -0.310019 0.664851 29 6 0 5.230594 0.235752 -1.410056 30 6 0 6.406782 0.144759 -0.658322 31 6 0 7.665776 0.515512 -1.247027 32 1 0 -1.528068 -1.981989 1.042071 33 1 0 -0.323304 1.131716 1.105265 34 1 0 -1.695451 0.405597 1.982871 35 1 0 -0.109858 -2.072037 -1.669947 36 1 0 -1.764803 -2.646818 -1.364738 37 1 0 -0.385484 -3.463408 -0.602750 38 1 0 -1.011312 1.229679 -1.350463 39 1 0 -2.700292 0.009843 -2.562142 40 1 0 -5.980349 -1.217489 0.943280 41 1 0 -5.107036 -0.333131 -3.168524 42 1 0 -3.647030 1.993296 2.319024 43 1 0 3.081736 -1.154211 3.233491 44 1 0 -3.091954 4.364684 -1.060501 45 1 0 5.129112 -1.036136 2.247512 46 1 0 3.099794 -0.057589 -1.406854 47 1 0 7.281040 -0.385305 1.238719 48 1 0 5.272548 0.587556 -2.434783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431596 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540696 4.239915 6.293986 0.000000 5 N 4.970704 3.352694 6.050807 2.988047 0.000000 6 N 2.561569 5.333522 8.680314 3.081092 4.858769 7 N 5.886843 4.478646 6.308375 2.866062 1.348703 8 N 7.036965 4.488847 5.889316 4.818882 2.187096 9 N 9.348560 12.826936 15.730914 9.492527 11.207204 10 C 3.803957 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124660 6.347927 2.385806 3.818242 12 C 3.567362 2.871794 6.371919 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828513 14 C 3.955600 4.166421 6.375273 2.802736 5.006690 15 C 1.746355 4.157871 7.814800 2.986791 4.301430 16 C 5.213866 1.352761 3.584477 3.725007 3.277922 17 C 6.213848 3.612620 3.610218 2.753719 3.643225 18 C 2.536359 6.247274 9.937057 4.327634 5.674429 19 C 6.522561 2.337692 2.341945 4.861527 4.316163 20 C 7.364251 4.107702 2.351698 4.143023 4.602760 21 C 5.811140 3.371234 5.781117 4.225922 1.342586 22 C 1.716544 5.995255 10.118204 5.053693 5.815426 23 C 7.468891 3.589610 1.338842 4.991853 4.858379 24 C 3.982971 7.626136 11.091682 5.127029 6.670577 25 C 7.006177 4.984601 6.182036 4.081627 2.085743 26 C 4.703887 8.717998 12.396459 6.498134 7.815819 27 C 4.970799 8.037023 11.017751 4.840156 6.750916 28 C 6.078688 9.990655 13.497242 7.423566 8.854184 29 C 6.288974 9.400549 12.238042 6.019592 7.926938 30 C 6.759037 10.296773 13.425185 7.217804 8.903252 31 C 8.193334 11.694994 14.690518 8.455089 10.162292 32 H 2.792829 2.400577 6.054755 3.302509 4.046591 33 H 3.272719 3.866328 7.412065 2.532303 2.078990 34 H 3.202504 2.278893 6.433489 3.348324 2.061013 35 H 4.394525 4.990921 6.926833 2.494250 5.183398 36 H 4.823691 3.993373 5.444778 3.097666 5.134568 37 H 3.897749 4.704100 7.068890 3.827247 5.915907 38 H 5.159525 4.537545 6.334253 0.973320 2.545758 39 H 6.413489 4.488413 4.495865 2.344381 3.920357 40 H 6.938328 2.580921 2.606896 5.831411 4.982447 41 H 8.317808 5.190555 2.588559 4.773378 5.436457 42 H 5.663626 2.948865 5.835291 4.871977 2.129250 43 H 2.453452 6.800080 11.076528 6.085736 6.612040 44 H 7.964292 5.984452 6.601544 4.685586 3.126338 45 H 4.431238 8.694163 12.634213 6.992493 8.053246 46 H 4.896682 7.408957 10.089014 3.905219 6.074220 47 H 6.782671 10.855013 14.494894 8.465758 9.770582 48 H 7.114451 9.877158 12.357469 6.183174 8.238146 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033658 2.254750 0.000000 9 N 7.611935 10.915055 12.999592 0.000000 10 C 3.206881 2.970234 4.412211 10.356038 0.000000 11 C 2.485937 4.469583 5.834614 10.039351 1.555972 12 C 3.570976 2.425989 3.601392 10.420265 1.547642 13 C 4.644542 3.296828 4.152697 11.784453 1.531779 14 C 2.988899 5.398867 6.897971 10.052161 2.545247 15 C 1.294836 4.943179 6.469116 8.866297 2.533184 16 C 5.509678 4.078858 4.236193 12.895692 2.562384 17 C 5.449966 3.631919 4.538961 12.153007 2.550188 18 C 1.380146 6.083401 7.830952 6.863177 4.398812 19 C 6.836027 4.971725 4.698934 14.188378 3.855027 20 C 6.787093 4.600600 4.975259 13.505612 3.841294 21 C 6.083267 2.198704 1.321112 12.468762 3.526665 22 C 2.314811 6.483278 7.928784 7.765424 4.756482 23 C 7.360227 5.165087 5.029902 14.439216 4.321658 24 C 2.458583 6.850412 8.760837 5.388365 5.516182 25 C 6.519631 1.322211 1.355001 12.063595 4.072532 26 C 3.738120 8.050663 9.872847 4.831491 6.807099 27 C 2.836738 6.661412 8.755132 4.834419 5.569661 28 C 4.875243 8.935567 10.846628 3.508631 7.909195 29 C 4.221009 7.702924 9.836927 3.510697 6.868969 30 C 5.067929 8.779920 10.830052 2.596129 7.935769 31 C 6.472270 9.935678 12.011105 1.157693 9.264845 32 H 3.327987 4.937064 5.916053 10.937984 2.141586 33 H 3.008479 2.718532 4.206164 9.441004 2.157512 34 H 3.970278 3.301659 3.915421 11.023445 2.200257 35 H 2.739541 5.327524 7.091276 9.251130 2.806107 36 H 4.027289 5.484966 6.791279 11.008432 2.765079 37 H 3.217704 6.406602 7.851173 10.085481 3.493784 38 H 3.787317 2.055986 4.156650 9.706722 1.936222 39 H 5.211055 3.592990 4.925127 11.439171 2.720075 40 H 7.578511 5.772212 5.175248 15.037600 4.716122 41 H 7.525455 5.219547 5.625367 13.909767 4.717130 42 H 6.380249 3.225978 2.153127 13.024842 3.915777 43 H 3.357114 7.312637 8.653665 7.729461 5.767028 44 H 7.255871 2.101734 2.149595 12.312958 4.911033 45 H 4.091228 8.449803 10.113383 5.636344 7.096438 46 H 2.460366 5.891698 8.049135 5.655991 4.780306 47 H 5.841303 9.895495 11.743937 3.485312 8.892979 48 H 4.856583 7.845531 10.043566 3.488452 7.200745 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861011 4.489592 17 C 3.542056 3.664406 1.395382 3.579563 4.885485 18 C 3.669599 4.402621 5.874947 4.267586 2.215947 19 C 4.442734 4.372973 2.449243 4.874260 5.824135 20 C 4.716667 4.819876 2.436325 4.643601 6.140346 21 C 4.798554 2.529156 3.432007 6.005999 5.385181 22 C 3.914222 4.490115 6.155123 4.777225 2.434981 23 C 5.055257 5.077693 2.789881 5.174559 6.508719 24 C 4.936171 5.543195 7.011898 5.306602 3.583483 25 C 5.598204 3.471860 4.012542 6.514084 6.175618 26 C 6.157454 6.692743 8.310462 6.564320 4.720317 27 C 5.215001 5.784328 7.011201 5.353047 4.121108 28 C 7.350314 7.827070 9.413145 7.635953 5.970095 29 C 6.577816 7.063587 8.284027 6.618849 5.506843 30 C 7.530645 7.988500 9.401572 7.659503 6.298418 31 C 8.914324 9.324826 10.709421 8.971034 7.718790 32 H 1.095429 2.815029 2.635605 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178868 2.634325 34 H 2.720605 1.090055 2.898663 4.204883 3.016955 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225214 2.442729 2.695302 3.756876 3.746363 39 H 3.722610 3.918789 2.131554 3.558779 4.902926 40 H 5.163318 5.044050 3.425830 5.671125 6.474746 41 H 5.596467 5.740629 3.423493 5.335340 6.995429 42 H 4.941301 2.862469 3.749852 6.234149 5.516855 43 H 4.949646 5.348140 7.151087 5.826768 3.494799 44 H 6.458199 4.454804 4.800437 7.240783 7.035366 45 H 6.334823 6.870464 8.579535 6.860229 4.840759 46 H 4.564560 5.169170 6.155733 4.606652 3.715720 47 H 8.289905 8.739028 10.402949 8.606369 6.867289 48 H 7.048067 7.497453 8.533748 6.958093 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395260 4.195136 6.845482 4.125609 4.815654 22 C 6.639812 7.243174 1.368150 7.994424 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743323 1.475005 9.248447 9.114734 25 C 4.528074 4.168435 7.366847 5.127895 4.802072 26 C 9.115718 9.104484 2.508685 10.478137 10.471449 27 C 8.083081 7.509226 2.482378 9.381945 8.883224 28 C 10.309381 10.096720 3.779164 11.663764 11.475750 29 C 9.405350 8.679560 3.761819 10.686184 10.041441 30 C 10.439414 9.907367 4.267072 11.758592 11.281674 31 C 11.792810 11.132540 5.705490 13.096806 12.495905 32 H 2.764085 3.831339 4.316128 3.979553 4.794496 33 H 4.122070 4.472018 3.633009 5.449174 5.724042 34 H 2.942730 4.213629 4.649268 4.232335 5.214209 35 H 4.573037 3.784620 4.058823 5.593231 4.949801 36 H 3.411235 2.946140 5.332218 4.186744 3.798864 37 H 4.591619 4.581281 4.295043 5.548307 5.534788 38 H 3.968100 2.869798 4.905274 5.021222 4.183401 39 H 3.353201 1.083702 6.545965 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325598 4.698797 7.067330 3.990320 5.210502 43 H 7.553867 8.277740 2.212282 8.899490 9.537672 44 H 5.402882 4.689234 8.110833 5.874913 5.206816 45 H 9.241442 9.497650 2.735818 10.606287 10.838649 46 H 7.310398 6.540977 2.668080 8.565029 7.904678 47 H 11.247521 11.131482 4.656820 12.610485 12.508955 48 H 9.743485 8.762300 4.632232 10.969234 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762103 8.816987 0.000000 24 C 7.901856 2.538138 9.764025 0.000000 25 C 2.088854 7.688335 5.225830 8.135786 0.000000 26 C 8.987681 3.027551 11.067963 1.400711 9.302624 27 C 8.057219 3.765478 9.706732 1.400391 7.941306 28 C 10.057439 4.409038 12.169335 2.421374 10.168839 29 C 9.232988 4.947557 10.940975 2.420740 8.935985 30 C 10.168143 5.206441 12.112118 2.792237 10.002143 31 C 11.427112 6.620811 13.389053 4.230673 11.116518 32 H 4.774400 4.233343 4.826708 5.696608 5.926570 33 H 3.249126 3.803891 6.104296 4.655698 3.886931 34 H 2.645452 4.416704 5.193216 5.935350 4.133626 35 H 6.318064 4.859672 5.718604 4.846712 6.505310 36 H 5.991692 5.799785 4.319031 6.367230 6.458168 37 H 6.878984 4.684605 5.937450 5.333840 7.534818 38 H 3.772110 5.614029 5.071899 5.602341 3.255204 39 H 4.692584 7.214050 3.374032 7.352008 4.258935 40 H 4.573313 8.508906 2.162246 9.975555 5.821600 41 H 5.656078 9.385066 2.140269 9.782903 5.322696 42 H 1.081180 6.835814 4.883544 8.238895 3.149780 43 H 7.533694 1.079755 9.785986 2.942348 8.472281 44 H 3.132769 8.540835 5.760225 8.750988 1.080327 45 H 9.139690 2.733137 11.313746 2.160954 9.677084 46 H 7.408296 4.024970 8.793179 2.145000 7.176520 47 H 10.934939 5.075457 13.165322 3.406412 11.108167 48 H 9.558149 5.889543 11.092592 3.405886 9.034337 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808074 6.145217 8.076330 7.524016 8.389055 33 H 5.762483 4.920426 6.855399 6.162417 7.026976 34 H 6.969745 6.395016 8.198093 7.714332 8.525850 35 H 6.166424 4.641387 7.104266 5.823561 6.957311 36 H 7.644623 6.332836 8.698393 7.566165 8.664106 37 H 6.465097 5.533113 7.557125 6.773173 7.691349 38 H 6.942765 5.234897 7.799467 6.320826 7.528894 39 H 8.742883 6.938958 9.627173 8.017312 9.304920 40 H 11.146994 10.216026 12.381081 11.547093 12.564310 41 H 11.163825 9.421951 12.094901 10.501544 11.793960 42 H 9.254977 8.556954 10.405196 9.788116 10.647104 43 H 2.921797 4.302917 4.252733 5.302087 5.281048 44 H 9.923984 8.412321 10.688791 9.297046 10.401707 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350952 3.339253 0.000000 34 H 9.903378 2.571709 1.783319 0.000000 35 H 8.205776 3.061776 4.243983 4.689974 0.000000 36 H 9.947362 2.508141 4.738793 4.530843 1.778305 37 H 9.003871 2.491091 4.902687 4.834320 1.775048 38 H 8.707043 4.038077 2.552166 3.501181 3.437443 39 H 10.461386 4.281571 4.512044 4.671559 3.441015 40 H 13.929016 4.518520 6.127574 4.698458 6.482428 41 H 12.944384 5.766875 6.579904 6.222660 5.499210 42 H 11.953248 4.682254 3.641796 2.538198 6.704506 43 H 6.623930 5.170864 4.620510 5.178665 5.922195 44 H 11.427146 6.866353 4.775777 5.185239 7.120090 45 H 4.588472 6.831236 5.977722 6.980207 6.623171 46 H 4.604583 5.578320 4.409398 5.890599 3.798564 47 H 2.671783 8.954801 7.755335 9.041940 8.119778 48 H 2.672732 8.058502 6.643916 8.252381 6.052166 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793308 0.000000 39 H 3.060517 4.610968 2.410149 0.000000 40 H 5.014056 6.223895 5.995100 4.955109 0.000000 41 H 4.447169 6.218913 4.745806 2.505543 4.295545 42 H 6.216393 6.996432 4.582058 5.353147 4.200738 43 H 6.845476 5.663105 6.591556 8.268993 9.347217 44 H 7.142482 8.295392 3.773778 4.623090 6.596865 45 H 7.947875 6.665314 7.468879 9.248049 11.187227 46 H 5.510916 4.938963 4.308298 5.914410 9.450794 47 H 9.680895 8.464120 8.836014 10.687829 13.290759 48 H 7.818599 7.195831 6.408976 7.994758 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136536 0.000000 43 H 10.426695 7.484607 0.000000 44 H 5.529356 4.165666 9.327970 0.000000 45 H 11.601999 9.284570 2.275488 10.377751 0.000000 46 H 8.398301 7.975458 4.768198 7.616705 4.293026 47 H 13.148800 11.235992 4.712164 11.638204 2.464150 48 H 10.446138 10.204590 6.321610 9.280099 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229487368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3358 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000098 -0.000003029 -0.000001738 2 9 0.000000072 -0.000002343 -0.000000998 3 9 0.000000085 0.000001197 -0.000001051 4 8 0.000000024 0.000001467 0.000000481 5 7 -0.000000128 -0.000001059 0.000002374 6 7 0.000000133 -0.000000157 -0.000001132 7 7 -0.000000266 0.000000077 0.000003172 8 7 -0.000000486 -0.000001352 0.000004027 9 7 -0.000000017 0.000002653 0.000001119 10 6 -0.000000054 0.000000005 -0.000000106 11 6 0.000000086 -0.000000395 -0.000001703 12 6 -0.000000121 -0.000001353 0.000001078 13 6 0.000000052 0.000000372 -0.000000347 14 6 0.000000196 0.000000992 -0.000002808 15 6 0.000000060 -0.000001117 -0.000001388 16 6 -0.000000018 -0.000000884 -0.000000749 17 6 0.000000036 0.000001834 -0.000000176 18 6 0.000000039 -0.000001069 -0.000000985 19 6 0.000000119 -0.000000607 -0.000000979 20 6 -0.000000000 0.000002147 -0.000000410 21 6 -0.000000075 -0.000001831 0.000003145 22 6 0.000000080 -0.000002657 -0.000001259 23 6 0.000000049 0.000000908 -0.000000914 24 6 0.000000020 -0.000000289 -0.000000549 25 6 -0.000000095 0.000000259 0.000004501 26 6 0.000000005 -0.000001074 -0.000000608 27 6 -0.000000019 0.000001212 0.000000046 28 6 0.000000042 -0.000000296 -0.000000151 29 6 -0.000000034 0.000002000 0.000000396 30 6 -0.000000031 0.000001219 0.000000340 31 6 -0.000000028 0.000002010 0.000000780 32 1 0.000000121 -0.000001347 -0.000002217 33 1 -0.000000126 -0.000001329 0.000001413 34 1 -0.000000030 -0.000002479 0.000000587 35 1 0.000000150 0.000001925 -0.000002291 36 1 0.000000195 0.000001451 -0.000002986 37 1 0.000000250 0.000000656 -0.000003927 38 1 -0.000000078 0.000001487 0.000001561 39 1 -0.000000008 0.000002772 0.000000108 40 1 0.000000066 -0.000001568 -0.000001360 41 1 0.000000032 0.000003320 -0.000000298 42 1 -0.000000168 -0.000002995 0.000002454 43 1 0.000000049 -0.000003582 -0.000001209 44 1 -0.000000330 0.000000965 0.000005196 45 1 0.000000046 -0.000002237 -0.000001068 46 1 0.000000014 0.000001825 0.000000076 47 1 0.000000016 -0.000000895 -0.000000285 48 1 -0.000000023 0.000003194 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005196 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000049 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= 2.36D-11 DEPred=-9.71D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00129 0.00293 0.00374 0.00590 0.00641 Eigenvalues --- 0.00904 0.01070 0.01262 0.01476 0.01515 Eigenvalues --- 0.01760 0.01875 0.01961 0.02093 0.02113 Eigenvalues --- 0.02147 0.02159 0.02183 0.02190 0.02198 Eigenvalues --- 0.02208 0.02215 0.02220 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02448 0.02506 Eigenvalues --- 0.02614 0.02709 0.03077 0.03677 0.04048 Eigenvalues --- 0.04679 0.04886 0.05274 0.05501 0.05573 Eigenvalues --- 0.05660 0.05756 0.05972 0.06687 0.06929 Eigenvalues --- 0.07553 0.08362 0.08575 0.09309 0.12621 Eigenvalues --- 0.14666 0.14781 0.15766 0.15962 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16015 Eigenvalues --- 0.16077 0.16096 0.16120 0.16271 0.17327 Eigenvalues --- 0.17787 0.19364 0.21249 0.21849 0.22315 Eigenvalues --- 0.22564 0.22747 0.23478 0.24077 0.24124 Eigenvalues --- 0.24455 0.24846 0.24908 0.25033 0.25144 Eigenvalues --- 0.25411 0.25881 0.26348 0.27025 0.27707 Eigenvalues --- 0.28554 0.28807 0.29553 0.30727 0.31584 Eigenvalues --- 0.32728 0.33395 0.34060 0.34207 0.34503 Eigenvalues --- 0.34557 0.34574 0.34654 0.34907 0.35248 Eigenvalues --- 0.35473 0.35478 0.35522 0.35586 0.35632 Eigenvalues --- 0.35653 0.35747 0.35925 0.36156 0.36269 Eigenvalues --- 0.37355 0.39757 0.41327 0.42198 0.42604 Eigenvalues --- 0.43170 0.43393 0.44588 0.45843 0.46523 Eigenvalues --- 0.46744 0.46876 0.47479 0.47622 0.47945 Eigenvalues --- 0.48121 0.49815 0.49955 0.51134 0.52532 Eigenvalues --- 0.52999 0.53593 0.54749 0.56667 0.61117 Eigenvalues --- 0.64269 0.66080 1.29810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.50678295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55102 0.44898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 -0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 -0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 -0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.889281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570289 2.611274 2 9 0 -3.549738 -0.898615 1.750514 3 9 0 -6.946880 -0.979040 -1.466042 4 8 0 -0.786285 0.289481 -1.237568 5 7 0 -2.181889 2.002425 0.774032 6 7 0 1.563628 -1.046312 0.241181 7 7 0 -1.975601 2.737073 -0.338055 8 7 0 -3.800802 3.472927 0.762426 9 7 0 8.679461 0.813932 -1.719934 10 6 0 -1.504199 -0.187920 -0.127178 11 6 0 -0.870559 -1.549401 0.280154 12 6 0 -1.370795 0.828625 1.032148 13 6 0 -2.977451 -0.400218 -0.488846 14 6 0 -0.778640 -2.495182 -0.919887 15 6 0 0.492556 -1.364302 0.895620 16 6 0 -3.933674 -0.750495 0.461865 17 6 0 -3.426306 -0.253479 -1.801892 18 6 0 2.660455 -0.940687 1.072213 19 6 0 -5.271356 -0.950461 0.169961 20 6 0 -4.760420 -0.446059 -2.148545 21 6 0 -3.280108 2.444264 1.407460 22 6 0 2.403995 -1.185999 2.393533 23 6 0 -5.659034 -0.791076 -1.152004 24 6 0 3.964017 -0.574784 0.486993 25 6 0 -2.969845 3.607832 -0.299337 26 6 0 5.149483 -0.668257 1.227213 27 6 0 4.019604 -0.123436 -0.837503 28 6 0 6.364290 -0.310014 0.664855 29 6 0 5.230596 0.235750 -1.410055 30 6 0 6.406783 0.144761 -0.658318 31 6 0 7.665777 0.515516 -1.247022 32 1 0 -1.528069 -1.981990 1.042067 33 1 0 -0.323301 1.131715 1.105258 34 1 0 -1.695445 0.405597 1.982869 35 1 0 -0.109858 -2.072039 -1.669950 36 1 0 -1.764804 -2.646818 -1.364742 37 1 0 -0.385487 -3.463410 -0.602753 38 1 0 -1.011312 1.229677 -1.350466 39 1 0 -2.700297 0.009848 -2.562142 40 1 0 -5.980347 -1.217487 0.943286 41 1 0 -5.107043 -0.333121 -3.168519 42 1 0 -3.647022 1.993297 2.319026 43 1 0 3.081734 -1.154215 3.233491 44 1 0 -3.091961 4.364674 -1.060508 45 1 0 5.129110 -1.036129 2.247516 46 1 0 3.099796 -0.057596 -1.406856 47 1 0 7.281038 -0.385295 1.238725 48 1 0 5.272551 0.587552 -2.434783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970704 3.352695 6.050802 2.988047 0.000000 6 N 2.561569 5.333518 8.680316 3.081093 4.858768 7 N 5.886845 4.478644 6.308365 2.866060 1.348703 8 N 7.036964 4.488845 5.889302 4.818881 2.187096 9 N 9.348560 12.826930 15.730917 9.492528 11.207199 10 C 3.803957 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124657 6.347928 2.385806 3.818242 12 C 3.567363 2.871794 6.371918 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828511 14 C 3.955600 4.166419 6.375277 2.802736 5.006690 15 C 1.746355 4.157867 7.814800 2.986792 4.301430 16 C 5.213862 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612619 3.610218 2.753720 3.643221 18 C 2.536359 6.247269 9.937057 4.327635 5.674427 19 C 6.522557 2.337692 2.341945 4.861527 4.316160 20 C 7.364251 4.107702 2.351698 4.143024 4.602755 21 C 5.811138 3.371235 5.781111 4.225922 1.342587 22 C 1.716544 5.995248 10.118203 5.053694 5.815425 23 C 7.468889 3.589610 1.338842 4.991854 4.858374 24 C 3.982971 7.626130 11.091684 5.127030 6.670574 25 C 7.006178 4.984599 6.182022 4.081625 2.085743 26 C 4.703887 8.717991 12.396460 6.498135 7.815813 27 C 4.970799 8.037019 11.017754 4.840158 6.750915 28 C 6.078688 9.990649 13.497243 7.423566 8.854178 29 C 6.288974 9.400545 12.238046 6.019593 7.926936 30 C 6.759037 10.296767 13.425188 7.217805 8.903248 31 C 8.193334 11.694989 14.690521 8.455089 10.162287 32 H 2.792829 2.400572 6.054754 3.302509 4.046590 33 H 3.272723 3.866329 7.412063 2.532301 2.078990 34 H 3.202501 2.278895 6.433489 3.348323 2.061013 35 H 4.394524 4.990919 6.926839 2.494251 5.183398 36 H 4.823691 3.993372 5.444783 3.097664 5.134567 37 H 3.897749 4.704097 7.068893 3.827248 5.915907 38 H 5.159526 4.537545 6.334253 0.973320 2.545758 39 H 6.413491 4.488413 4.495865 2.344383 3.920353 40 H 6.938322 2.580921 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773379 5.436451 42 H 5.663622 2.948869 5.835289 4.871978 2.129250 43 H 2.453452 6.800072 11.076525 6.085738 6.612038 44 H 7.964294 5.984448 6.601525 4.685584 3.126338 45 H 4.431238 8.694155 12.634212 6.992493 8.053240 46 H 4.896682 7.408954 10.089017 3.905221 6.074221 47 H 6.782671 10.855006 14.494895 8.465758 9.770576 48 H 7.114451 9.877154 12.357474 6.183176 8.238145 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033656 2.254750 0.000000 9 N 7.611936 10.915054 12.999590 0.000000 10 C 3.206881 2.970231 4.412208 10.356037 0.000000 11 C 2.485937 4.469581 5.834611 10.039352 1.555972 12 C 3.570974 2.425989 3.601391 10.420260 1.547642 13 C 4.644542 3.296822 4.152691 11.784453 1.531779 14 C 2.988900 5.398864 6.897968 10.052164 2.545247 15 C 1.294837 4.943180 6.469115 8.866298 2.533184 16 C 5.509676 4.078854 4.236187 12.895691 2.562383 17 C 5.449969 3.631909 4.538951 12.153011 2.550188 18 C 1.380146 6.083402 7.830951 6.863177 4.398811 19 C 6.836026 4.971718 4.698925 14.188378 3.855027 20 C 6.787096 4.600589 4.975245 13.505617 3.841294 21 C 6.083265 2.198704 1.321112 12.468756 3.526664 22 C 2.314811 6.483280 7.928783 7.765424 4.756482 23 C 7.360228 5.165078 5.029890 14.439219 4.321658 24 C 2.458583 6.850413 8.760835 5.388365 5.516181 25 C 6.519631 1.322211 1.355001 12.063595 4.072529 26 C 3.738120 8.050662 9.872843 4.831491 6.807098 27 C 2.836738 6.661414 8.755133 4.834419 5.569661 28 C 4.875243 8.935566 10.846624 3.508631 7.909193 29 C 4.221009 7.702926 9.836927 3.510697 6.868969 30 C 5.067929 8.779920 10.830050 2.596129 7.935768 31 C 6.472270 9.935678 12.011103 1.157693 9.264844 32 H 3.327987 4.937062 5.916049 10.937984 2.141586 33 H 3.008477 2.718533 4.206165 9.440997 2.157512 34 H 3.970273 3.301659 3.915421 11.023437 2.200258 35 H 2.739542 5.327523 7.091274 9.251133 2.806107 36 H 4.027290 5.484961 6.791274 11.008434 2.765079 37 H 3.217706 6.406600 7.851169 10.085486 3.493784 38 H 3.787318 2.055984 4.156650 9.706721 1.936222 39 H 5.211060 3.592980 4.925117 11.439177 2.720076 40 H 7.578509 5.772207 5.175240 15.037599 4.716122 41 H 7.525459 5.219535 5.625352 13.909774 4.717131 42 H 6.380246 3.225978 2.153127 13.024833 3.915778 43 H 3.357114 7.312640 8.653665 7.729461 5.767027 44 H 7.255872 2.101734 2.149595 12.312961 4.911030 45 H 4.091228 8.449801 10.113378 5.636344 7.096437 46 H 2.460365 5.891703 8.049138 5.655992 4.780306 47 H 5.841303 9.895493 11.743931 3.485311 8.892977 48 H 4.856583 7.845534 10.043568 3.488452 7.200745 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861011 4.489590 17 C 3.542057 3.664404 1.395382 3.579567 4.885486 18 C 3.669599 4.402618 5.874947 4.267587 2.215947 19 C 4.442733 4.372972 2.449243 4.874261 5.824133 20 C 4.716668 4.819875 2.436325 4.643606 6.140348 21 C 4.798553 2.529156 3.432005 6.005998 5.385179 22 C 3.914222 4.490113 6.155122 4.777225 2.434981 23 C 5.055257 5.077692 2.789881 5.174563 6.508719 24 C 4.936171 5.543190 7.011898 5.306603 3.583483 25 C 5.598202 3.471859 4.012535 6.514080 6.175618 26 C 6.157454 6.692737 8.310461 6.564323 4.720318 27 C 5.215001 5.784325 7.011202 5.353048 4.121108 28 C 7.350314 7.827064 9.413145 7.635956 5.970095 29 C 6.577816 7.063584 8.284028 6.618850 5.506843 30 C 7.530646 7.988495 9.401573 7.659506 6.298418 31 C 8.914325 9.324820 10.709421 8.971037 7.718790 32 H 1.095429 2.815029 2.635604 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720605 1.090055 2.898664 4.204883 3.016953 35 H 2.157481 4.159946 3.523221 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442728 2.695302 3.756875 3.746365 39 H 3.722613 3.918787 2.131554 3.558784 4.902929 40 H 5.163317 5.044050 3.425830 5.671126 6.474743 41 H 5.596470 5.740628 3.423493 5.335346 6.995432 42 H 4.941301 2.862469 3.749852 6.234149 5.516853 43 H 4.949646 5.348138 7.151086 5.826768 3.494799 44 H 6.458196 4.454804 4.800428 7.240778 7.035366 45 H 6.334824 6.870457 8.579533 6.860232 4.840759 46 H 4.564560 5.169169 6.155734 4.606651 3.715720 47 H 8.289906 8.739021 10.402948 8.606373 6.867289 48 H 7.048067 7.497450 8.533750 6.958094 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766195 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395258 4.195132 6.845479 4.125606 4.815648 22 C 6.639808 7.243175 1.368150 7.994421 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743326 1.475005 9.248445 9.114737 25 C 4.528068 4.168423 7.366848 5.127886 4.802058 26 C 9.115715 9.104486 2.508685 10.478134 10.471452 27 C 8.083080 7.509230 2.482378 9.381945 8.883228 28 C 10.309378 10.096723 3.779164 11.663762 11.475753 29 C 9.405349 8.679564 3.761819 10.686184 10.041446 30 C 10.439412 9.907370 4.267072 11.758591 11.281678 31 C 11.792808 11.132544 5.705490 13.096806 12.495909 32 H 2.764082 3.831339 4.316128 3.979550 4.794495 33 H 4.122070 4.472016 3.633007 5.449173 5.724040 34 H 2.942731 4.213629 4.649262 4.232336 5.214209 35 H 4.573039 3.784627 4.058824 5.593234 4.949808 36 H 3.411236 2.946143 5.332219 4.186746 3.798869 37 H 4.591617 4.581285 4.295045 5.548307 5.534792 38 H 3.968101 2.869797 4.905275 5.021222 4.183400 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325599 4.698796 7.067324 3.990320 5.210500 43 H 7.553863 8.277741 2.212282 8.899486 9.537672 44 H 5.402875 4.689219 8.110836 5.874902 5.206797 45 H 9.241438 9.497651 2.735818 10.606284 10.838650 46 H 7.310398 6.540981 2.668080 8.565030 7.904683 47 H 11.247517 11.131485 4.656820 12.610482 12.508958 48 H 9.743485 8.762305 4.632232 10.969235 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762097 8.816986 0.000000 24 C 7.901852 2.538138 9.764026 0.000000 25 C 2.088854 7.688336 5.225818 8.135787 0.000000 26 C 8.987674 3.027551 11.067963 1.400711 9.302622 27 C 8.057217 3.765478 9.706735 1.400391 7.941308 28 C 10.057432 4.409037 12.169336 2.421374 10.168838 29 C 9.232985 4.947557 10.940978 2.420740 8.935987 30 C 10.168137 5.206441 12.112120 2.792237 10.002143 31 C 11.427106 6.620811 13.389055 4.230673 11.116518 32 H 4.774399 4.233343 4.826707 5.696608 5.926567 33 H 3.249126 3.803892 6.104295 4.655693 3.886932 34 H 2.645452 4.416699 5.193216 5.935343 4.133626 35 H 6.318064 4.859672 5.718609 4.846713 6.505309 36 H 5.991692 5.799785 4.319035 6.367231 6.458162 37 H 6.878983 4.684607 5.937453 5.333844 7.534815 38 H 3.772110 5.614030 5.071899 5.602341 3.255203 39 H 4.692580 7.214053 3.374032 7.352013 4.258924 40 H 4.573310 8.508901 2.162246 9.975552 5.821592 41 H 5.656071 9.385068 2.140268 9.782908 5.322680 42 H 1.081180 6.835809 4.883542 8.238889 3.149780 43 H 7.533690 1.079755 9.785983 2.942348 8.472283 44 H 3.132769 8.540838 5.760208 8.750991 1.080327 45 H 9.139682 2.733136 11.313746 2.160954 9.677081 46 H 7.408297 4.024970 8.793182 2.145000 7.176525 47 H 10.934930 5.075456 13.165323 3.406412 11.108164 48 H 9.558148 5.889544 11.092596 3.405886 9.034340 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808074 6.145217 8.076331 7.524017 8.389055 33 H 5.762477 4.920421 6.855393 6.162412 7.026970 34 H 6.969736 6.395010 8.198084 7.714326 8.525843 35 H 6.166427 4.641387 7.104269 5.823562 6.957313 36 H 7.644625 6.332836 8.698396 7.566166 8.664109 37 H 6.465102 5.533115 7.557131 6.773176 7.691353 38 H 6.942764 5.234898 7.799466 6.320827 7.528893 39 H 8.742888 6.938964 9.627178 8.017319 9.304926 40 H 11.146990 10.216026 12.381078 11.547093 12.564308 41 H 11.163830 9.421957 12.094907 10.501551 11.793967 42 H 9.254968 8.556950 10.405186 9.788111 10.647096 43 H 2.921796 4.302917 4.252733 5.302087 5.281048 44 H 9.923985 8.412326 10.688792 9.297051 10.401710 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350945 3.339255 0.000000 34 H 9.903370 2.571711 1.783319 0.000000 35 H 8.205779 3.061775 4.243982 4.689973 0.000000 36 H 9.947365 2.508141 4.738792 4.530844 1.778305 37 H 9.003876 2.491090 4.902688 4.834320 1.775048 38 H 8.707043 4.038077 2.552163 3.501181 3.437444 39 H 10.461392 4.281572 4.512042 4.671559 3.441022 40 H 13.929014 4.518518 6.127574 4.698459 6.482430 41 H 12.944391 5.766876 6.579901 6.222660 5.499218 42 H 11.953240 4.682254 3.641796 2.538198 6.704508 43 H 6.623930 5.170864 4.620510 5.178659 5.922195 44 H 11.427149 6.866348 4.775778 5.185238 7.120087 45 H 4.588472 6.831236 5.977716 6.980198 6.623174 46 H 4.604583 5.578320 4.409396 5.890596 3.798563 47 H 2.671783 8.954802 7.755328 9.041931 8.119781 48 H 2.672732 8.058502 6.643911 8.252376 6.052166 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060521 4.610973 2.410148 0.000000 40 H 5.014058 6.223895 5.995100 4.955109 0.000000 41 H 4.447175 6.218919 4.745805 2.505543 4.295545 42 H 6.216395 6.996432 4.582058 5.353145 4.200738 43 H 6.845476 5.663106 6.591557 8.268996 9.347211 44 H 7.142474 8.295388 3.773776 4.623075 6.596855 45 H 7.947879 6.665321 7.468877 9.248053 11.187222 46 H 5.510915 4.938963 4.308301 5.914416 9.450794 47 H 9.680898 8.464127 8.836012 10.687834 13.290755 48 H 7.818599 7.195833 6.408977 7.994765 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136533 0.000000 43 H 10.426696 7.484600 0.000000 44 H 5.529335 4.165666 9.327974 0.000000 45 H 11.602003 9.284559 2.275487 10.377751 0.000000 46 H 8.398308 7.975457 4.768198 7.616711 4.293026 47 H 13.148805 11.235980 4.712163 11.638205 2.464150 48 H 10.446146 10.204587 6.321610 9.280105 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891727 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233815043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3000 211. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000003022 -0.000001679 2 9 0.000000014 -0.000002325 -0.000000950 3 9 0.000000096 0.000001162 -0.000001079 4 8 -0.000000022 0.000001325 0.000000465 5 7 -0.000000153 -0.000001072 0.000002412 6 7 0.000000083 -0.000000184 -0.000001079 7 7 -0.000000248 0.000000284 0.000003412 8 7 -0.000000231 -0.000001086 0.000004268 9 7 -0.000000064 0.000002621 0.000001115 10 6 0.000000031 0.000000046 -0.000000134 11 6 0.000000118 -0.000000444 -0.000001705 12 6 -0.000000063 -0.000001298 0.000001099 13 6 0.000000035 0.000000333 -0.000000368 14 6 0.000000189 0.000001006 -0.000002807 15 6 0.000000080 -0.000001013 -0.000001504 16 6 0.000000048 -0.000000845 -0.000000763 17 6 0.000000013 0.000001835 -0.000000205 18 6 0.000000077 -0.000001061 -0.000000969 19 6 0.000000077 -0.000000605 -0.000001008 20 6 0.000000056 0.000002125 -0.000000433 21 6 -0.000000276 -0.000002023 0.000002908 22 6 0.000000063 -0.000002654 -0.000001288 23 6 0.000000030 0.000000915 -0.000000850 24 6 0.000000040 -0.000000290 -0.000000510 25 6 -0.000000219 0.000000060 0.000004237 26 6 -0.000000043 -0.000001090 -0.000000638 27 6 -0.000000012 0.000001250 0.000000063 28 6 0.000000003 -0.000000383 -0.000000078 29 6 -0.000000142 0.000002030 0.000000366 30 6 -0.000000085 0.000001197 0.000000355 31 6 0.000000149 0.000002078 0.000000715 32 1 0.000000132 -0.000001360 -0.000002206 33 1 -0.000000098 -0.000001357 0.000001466 34 1 -0.000000061 -0.000002479 0.000000588 35 1 0.000000154 0.000001930 -0.000002308 36 1 0.000000190 0.000001448 -0.000002993 37 1 0.000000252 0.000000657 -0.000003937 38 1 -0.000000108 0.000001483 0.000001551 39 1 0.000000013 0.000002777 0.000000114 40 1 0.000000070 -0.000001567 -0.000001345 41 1 0.000000041 0.000003299 -0.000000296 42 1 -0.000000179 -0.000003026 0.000002428 43 1 0.000000054 -0.000003590 -0.000001214 44 1 -0.000000314 0.000001022 0.000005237 45 1 0.000000063 -0.000002273 -0.000001073 46 1 0.000000018 0.000001864 0.000000078 47 1 0.000000047 -0.000000936 -0.000000286 48 1 -0.000000015 0.000003234 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005237 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000042 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 103 DE= -3.77D-11 DEPred=-5.89D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00208 0.00287 0.00368 0.00562 0.00598 Eigenvalues --- 0.00878 0.01069 0.01250 0.01473 0.01516 Eigenvalues --- 0.01766 0.01860 0.01962 0.02092 0.02112 Eigenvalues --- 0.02147 0.02159 0.02176 0.02190 0.02199 Eigenvalues --- 0.02208 0.02215 0.02221 0.02238 0.02269 Eigenvalues --- 0.02275 0.02281 0.02304 0.02443 0.02507 Eigenvalues --- 0.02596 0.02713 0.03053 0.03664 0.04043 Eigenvalues --- 0.04668 0.04886 0.05272 0.05507 0.05576 Eigenvalues --- 0.05661 0.05757 0.05977 0.06660 0.06914 Eigenvalues --- 0.07549 0.08352 0.08565 0.09303 0.12629 Eigenvalues --- 0.14533 0.14777 0.15745 0.15961 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16076 0.16095 0.16100 0.16264 0.17299 Eigenvalues --- 0.17798 0.19311 0.21245 0.21845 0.22291 Eigenvalues --- 0.22555 0.22717 0.23476 0.24078 0.24112 Eigenvalues --- 0.24377 0.24849 0.24907 0.25033 0.25157 Eigenvalues --- 0.25357 0.25858 0.26346 0.27018 0.27673 Eigenvalues --- 0.28545 0.28811 0.29564 0.30705 0.31573 Eigenvalues --- 0.32593 0.33384 0.34025 0.34195 0.34502 Eigenvalues --- 0.34547 0.34574 0.34632 0.34911 0.35245 Eigenvalues --- 0.35453 0.35478 0.35521 0.35564 0.35627 Eigenvalues --- 0.35651 0.35743 0.35927 0.36147 0.36276 Eigenvalues --- 0.37341 0.39762 0.41321 0.42211 0.42605 Eigenvalues --- 0.43168 0.43376 0.44570 0.45801 0.46476 Eigenvalues --- 0.46737 0.46868 0.47473 0.47614 0.47949 Eigenvalues --- 0.48098 0.49494 0.49942 0.50996 0.52458 Eigenvalues --- 0.52953 0.53590 0.54730 0.56662 0.61125 Eigenvalues --- 0.64244 0.65833 1.29688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.42092316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08489700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 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2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.958702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745254 -1.570278 2.611282 2 9 0 -3.549753 -0.898610 1.750512 3 9 0 -6.946870 -0.979062 -1.466069 4 8 0 -0.786284 0.289486 -1.237557 5 7 0 -2.181896 2.002428 0.774039 6 7 0 1.563626 -1.046308 0.241185 7 7 0 -1.975592 2.737085 -0.338039 8 7 0 -3.800801 3.472938 0.762430 9 7 0 8.679458 0.813919 -1.719953 10 6 0 -1.504201 -0.187917 -0.127170 11 6 0 -0.870560 -1.549397 0.280164 12 6 0 -1.370804 0.828626 1.032159 13 6 0 -2.977451 -0.400219 -0.488846 14 6 0 -0.778641 -2.495180 -0.919875 15 6 0 0.492556 -1.364296 0.895627 16 6 0 -3.933679 -0.750495 0.461860 17 6 0 -3.426297 -0.253488 -1.801895 18 6 0 2.660456 -0.940681 1.072215 19 6 0 -5.271358 -0.950467 0.169946 20 6 0 -4.760408 -0.446075 -2.148558 21 6 0 -3.280120 2.444266 1.407460 22 6 0 2.403999 -1.185990 2.393536 23 6 0 -5.659028 -0.791091 -1.152022 24 6 0 3.964016 -0.574782 0.486991 25 6 0 -2.969833 3.607848 -0.299324 26 6 0 5.149486 -0.668267 1.227204 27 6 0 4.019599 -0.123425 -0.837502 28 6 0 6.364292 -0.310027 0.664843 29 6 0 5.230590 0.235757 -1.410059 30 6 0 6.406781 0.144756 -0.658328 31 6 0 7.665774 0.515507 -1.247037 32 1 0 -1.528068 -1.981986 1.042079 33 1 0 -0.323311 1.131716 1.105278 34 1 0 -1.695462 0.405597 1.982876 35 1 0 -0.109861 -2.072036 -1.669941 36 1 0 -1.764805 -2.646820 -1.364728 37 1 0 -0.385484 -3.463406 -0.602741 38 1 0 -1.011310 1.229682 -1.350454 39 1 0 -2.700283 0.009838 -2.562141 40 1 0 -5.980354 -1.217493 0.943268 41 1 0 -5.107023 -0.333144 -3.168535 42 1 0 -3.647045 1.993294 2.319018 43 1 0 3.081740 -1.154205 3.233492 44 1 0 -3.091938 4.364698 -1.060490 45 1 0 5.129116 -1.036147 2.247504 46 1 0 3.099789 -0.057577 -1.406850 47 1 0 7.281043 -0.385318 1.238707 48 1 0 5.272542 0.587565 -2.434784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431608 0.000000 3 F 8.726002 4.679025 0.000000 4 O 4.540693 4.239916 6.293986 0.000000 5 N 4.970704 3.352694 6.050814 2.988047 0.000000 6 N 2.561569 5.333529 8.680311 3.081088 4.858772 7 N 5.886839 4.478650 6.308391 2.866065 1.348703 8 N 7.036967 4.488849 5.889335 4.818882 2.187096 9 N 9.348560 12.826943 15.730905 9.492523 11.207209 10 C 3.803957 2.866192 5.660496 1.405802 2.463546 11 C 2.836442 3.124664 6.347926 2.385806 3.818243 12 C 3.567363 2.871793 6.371922 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828516 14 C 3.955601 4.166422 6.375264 2.802739 5.006691 15 C 1.746355 4.157879 7.814799 2.986787 4.301431 16 C 5.213873 1.352761 3.584477 3.725007 3.277924 17 C 6.213848 3.612620 3.610218 2.753719 3.643231 18 C 2.536359 6.247284 9.937056 4.327629 5.674431 19 C 6.522569 2.337691 2.341945 4.861527 4.316167 20 C 7.364253 4.107702 2.351698 4.143022 4.602767 21 C 5.811144 3.371233 5.781124 4.225921 1.342587 22 C 1.716544 5.995267 10.118207 5.053688 5.815428 23 C 7.468897 3.589610 1.338842 4.991853 4.858385 24 C 3.982971 7.626145 11.091679 5.127024 6.670580 25 C 7.006175 4.984606 6.182059 4.081629 2.085743 26 C 4.703887 8.718009 12.396457 6.498130 7.815826 27 C 4.970798 8.037029 11.017744 4.840150 6.750915 28 C 6.078688 9.990666 13.497238 7.423562 8.854191 29 C 6.288973 9.400554 12.238034 6.019586 7.926939 30 C 6.759037 10.296781 13.425178 7.217799 8.903257 31 C 8.193334 11.695002 14.690510 8.455084 10.162297 32 H 2.792830 2.400582 6.054757 3.302509 4.046590 33 H 3.272713 3.866327 7.412068 2.532305 2.078989 34 H 3.202510 2.278891 6.433489 3.348324 2.061013 35 H 4.394526 4.990920 6.926821 2.494251 5.183399 36 H 4.823692 3.993370 5.444767 3.097671 5.134569 37 H 3.897749 4.704103 7.068882 3.827248 5.915908 38 H 5.159520 4.537545 6.334256 0.973320 2.545758 39 H 6.413486 4.488414 4.495865 2.344381 3.920363 40 H 6.938338 2.580920 2.606896 5.831411 4.982451 41 H 8.317808 5.190555 2.588559 4.773377 5.436465 42 H 5.663634 2.948859 5.835292 4.871975 2.129250 43 H 2.453452 6.800093 11.076533 6.085731 6.612042 44 H 7.964289 5.984458 6.601573 4.685589 3.126338 45 H 4.431239 8.694176 12.634213 6.992489 8.053256 46 H 4.896681 7.408960 10.089004 3.905211 6.074215 47 H 6.782671 10.855025 14.494891 8.465755 9.770592 48 H 7.114451 9.877161 12.357458 6.183168 8.238144 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611935 10.915051 12.999594 0.000000 10 C 3.206881 2.970238 4.412213 10.356038 0.000000 11 C 2.485937 4.469586 5.834616 10.039351 1.555972 12 C 3.570980 2.425989 3.601392 10.420273 1.547642 13 C 4.644541 3.296838 4.152703 11.784450 1.531779 14 C 2.988898 5.398872 6.897973 10.052158 2.545247 15 C 1.294836 4.943178 6.469118 8.866297 2.533184 16 C 5.509680 4.078867 4.236200 12.895693 2.562384 17 C 5.449961 3.631934 4.538972 12.152998 2.550188 18 C 1.380146 6.083397 7.830954 6.863177 4.398812 19 C 6.836028 4.971736 4.698946 14.188377 3.855027 20 C 6.787088 4.600617 4.975274 13.505601 3.841294 21 C 6.083271 2.198704 1.321112 12.468770 3.526665 22 C 2.314811 6.483273 7.928787 7.765424 4.756483 23 C 7.360224 5.165103 5.029918 14.439209 4.321658 24 C 2.458583 6.850407 8.760838 5.388365 5.516181 25 C 6.519630 1.322211 1.355001 12.063590 4.072535 26 C 3.738119 8.050661 9.872853 4.831491 6.807100 27 C 2.836738 6.661404 8.755128 4.834419 5.569659 28 C 4.875242 8.935566 10.846634 3.508631 7.909196 29 C 4.221009 7.702917 9.836924 3.510697 6.868967 30 C 5.067929 8.779916 10.830054 2.596129 7.935769 31 C 6.472270 9.935674 12.011107 1.157693 9.264845 32 H 3.327987 4.937067 5.916056 10.937983 2.141587 33 H 3.008484 2.718530 4.206163 9.441015 2.157512 34 H 3.970286 3.301659 3.915421 11.023458 2.200257 35 H 2.739541 5.327528 7.091276 9.251128 2.806106 36 H 4.027289 5.484975 6.791282 11.008429 2.765080 37 H 3.217702 6.406606 7.851175 10.085476 3.493784 38 H 3.787313 2.055988 4.156650 9.706717 1.936222 39 H 5.211047 3.593005 4.925137 11.439157 2.720075 40 H 7.578513 5.772222 5.175259 15.037601 4.716122 41 H 7.525447 5.219566 5.625385 13.909751 4.717130 42 H 6.380256 3.225978 2.153127 13.024856 3.915775 43 H 3.357114 7.312631 8.653668 7.729461 5.767028 44 H 7.255868 2.101734 2.149595 12.312947 4.911039 45 H 4.091227 8.449804 10.113393 5.636345 7.096440 46 H 2.460367 5.891687 8.049127 5.655991 4.780303 47 H 5.841302 9.895495 11.743945 3.485312 8.892980 48 H 4.856584 7.845522 10.043560 3.488452 7.200743 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067476 0.000000 15 C 1.507031 2.880913 3.858388 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861008 4.489595 17 C 3.542054 3.664407 1.395382 3.579556 4.885482 18 C 3.669599 4.402626 5.874947 4.267585 2.215947 19 C 4.442735 4.372974 2.449243 4.874255 5.824138 20 C 4.716664 4.819879 2.436325 4.643593 6.140344 21 C 4.798554 2.529156 3.432008 6.005998 5.385184 22 C 3.914223 4.490118 6.155125 4.777224 2.434981 23 C 5.055256 5.077695 2.789881 5.174552 6.508719 24 C 4.936171 5.543201 7.011897 5.306600 3.583483 25 C 5.598208 3.471860 4.012552 6.514089 6.175618 26 C 6.157453 6.692751 8.310462 6.564317 4.720317 27 C 5.215001 5.784331 7.011197 5.353048 4.121108 28 C 7.350313 7.827079 9.413145 7.635949 5.970094 29 C 6.577816 7.063592 8.284023 6.618849 5.506843 30 C 7.530645 7.988507 9.401570 7.659501 6.298417 31 C 8.914324 9.324834 10.709418 8.971032 7.718790 32 H 1.095429 2.815026 2.635607 2.162007 2.117997 33 H 2.858087 1.092910 3.454347 4.178869 2.634324 34 H 2.720605 1.090055 2.898662 4.204882 3.016961 35 H 2.157481 4.159947 3.523213 1.090374 2.728726 36 H 2.170180 4.240168 2.699054 1.092432 3.442348 37 H 2.162927 4.697371 4.014272 1.092066 2.724395 38 H 3.225214 2.442729 2.695303 3.756878 3.746360 39 H 3.722607 3.918791 2.131554 3.558772 4.902921 40 H 5.163319 5.044051 3.425830 5.671120 6.474750 41 H 5.596464 5.740632 3.423493 5.335331 6.995425 42 H 4.941301 2.862469 3.749848 6.234145 5.516860 43 H 4.949646 5.348143 7.151090 5.826767 3.494799 44 H 6.458204 4.454804 4.800450 7.240790 7.035365 45 H 6.334822 6.870474 8.579536 6.860223 4.840758 46 H 4.564561 5.169170 6.155727 4.606655 3.715720 47 H 8.289905 8.739038 10.402950 8.606364 6.867289 48 H 7.048067 7.497456 8.533743 6.958095 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625053 6.766189 0.000000 19 C 1.383686 2.788941 7.982973 0.000000 20 C 2.755074 1.391803 8.104766 2.427126 0.000000 21 C 3.395261 4.195141 6.845488 4.125613 4.815660 22 C 6.639818 7.243173 1.368150 7.994431 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899690 7.743317 1.475005 9.248449 9.114728 25 C 4.528085 4.168452 7.366844 5.127910 4.802094 26 C 9.115723 9.104479 2.508685 10.478140 10.471443 27 C 8.083081 7.509217 2.482378 9.381943 8.883214 28 C 10.309385 10.096714 3.779164 11.663766 11.475743 29 C 9.405349 8.679550 3.761819 10.686181 10.041430 30 C 10.439416 9.907359 4.267072 11.758592 11.281665 31 C 11.792811 11.132531 5.705490 13.096805 12.495894 32 H 2.764089 3.831340 4.316128 3.979556 4.794497 33 H 4.122070 4.472021 3.633013 5.449175 5.724046 34 H 2.942729 4.213629 4.649278 4.232334 5.214209 35 H 4.573033 3.784610 4.058823 5.593224 4.949788 36 H 3.411229 2.946134 5.332217 4.186735 3.798855 37 H 4.591618 4.581276 4.295040 5.548304 5.534780 38 H 3.968101 2.869801 4.905269 5.021223 4.183404 39 H 3.353201 1.083702 6.545957 3.872585 2.150121 40 H 2.153769 3.871490 8.646204 1.082592 3.412146 41 H 3.838057 2.167692 8.870557 3.399051 1.083166 42 H 3.325594 4.698796 7.067340 3.990317 5.210502 43 H 7.553875 8.277739 2.212282 8.899498 9.537672 44 H 5.402895 4.689256 8.110827 5.874932 5.206844 45 H 9.241449 9.497646 2.735818 10.606293 10.838645 46 H 7.310395 6.540966 2.668080 8.565024 7.904666 47 H 11.247526 11.131477 4.656820 12.610489 12.508948 48 H 9.743482 8.762289 4.632232 10.969229 10.090114 21 22 23 24 25 21 C 0.000000 22 C 6.816180 0.000000 23 C 4.762109 8.816990 0.000000 24 C 7.901862 2.538138 9.764022 0.000000 25 C 2.088854 7.688332 5.225851 8.135782 0.000000 26 C 8.987692 3.027552 11.067961 1.400711 9.302623 27 C 8.057220 3.765477 9.706726 1.400391 7.941297 28 C 10.057450 4.409038 12.169332 2.421374 10.168838 29 C 9.232990 4.947557 10.940968 2.420740 8.935976 30 C 10.168150 5.206441 12.112113 2.792237 10.002138 31 C 11.427119 6.620811 13.389046 4.230673 11.116513 32 H 4.774400 4.233343 4.826710 5.696608 5.926575 33 H 3.249127 3.803891 6.104299 4.655704 3.886929 34 H 2.645452 4.416715 5.193216 5.935361 4.133627 35 H 6.318063 4.859672 5.718593 4.846711 6.505314 36 H 5.991691 5.799784 4.319021 6.367229 6.458176 37 H 6.878984 4.684604 5.937444 5.333837 7.534823 38 H 3.772109 5.614024 5.071901 5.602336 3.255205 39 H 4.692588 7.214044 3.374032 7.351998 4.258952 40 H 4.573316 8.508915 2.162246 9.975558 5.821614 41 H 5.656086 9.385063 2.140269 9.782894 5.322721 42 H 1.081180 6.835826 4.883543 8.238907 3.149780 43 H 7.533701 1.079755 9.785990 2.942348 8.472277 44 H 3.132769 8.540828 5.760251 8.750980 1.080327 45 H 9.139705 2.733138 11.313747 2.160954 9.677086 46 H 7.408292 4.024969 8.793171 2.145000 7.176507 47 H 10.934953 5.075458 13.165321 3.406412 11.108167 48 H 9.558148 5.889543 11.092582 3.405886 9.034325 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808073 6.145217 8.076330 7.524016 8.389055 33 H 5.762492 4.920431 6.855409 6.162424 7.026985 34 H 6.969759 6.395023 8.198108 7.714340 8.525862 35 H 6.166421 4.641388 7.104263 5.823561 6.957309 36 H 7.644619 6.332837 8.698389 7.566165 8.664105 37 H 6.465090 5.533114 7.557119 6.773172 7.691345 38 H 6.942761 5.234889 7.799463 6.320819 7.528889 39 H 8.742874 6.938945 9.627163 8.017299 9.304908 40 H 11.147000 10.216026 12.381087 11.547093 12.564312 41 H 11.163816 9.421938 12.094891 10.501529 11.793947 42 H 9.254994 8.556959 10.405213 9.788123 10.647116 43 H 2.921798 4.302916 4.252734 5.302086 5.281047 44 H 9.923978 8.412308 10.688784 9.297033 10.401696 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350962 3.339247 0.000000 34 H 9.903391 2.571706 1.783319 0.000000 35 H 8.205774 3.061776 4.243987 4.689975 0.000000 36 H 9.947360 2.508140 4.738794 4.530839 1.778305 37 H 9.003867 2.491092 4.902687 4.834319 1.775048 38 H 8.707039 4.038077 2.552167 3.501181 3.437444 39 H 10.461374 4.281571 4.512047 4.671560 3.441004 40 H 13.929018 4.518524 6.127574 4.698457 6.482422 41 H 12.944369 5.766876 6.579908 6.222661 5.499196 42 H 11.953262 4.682252 3.641798 2.538198 6.704504 43 H 6.623930 5.170865 4.620509 5.178676 5.922195 44 H 11.427136 6.866359 4.775774 5.185239 7.120095 45 H 4.588472 6.831235 5.977731 6.980224 6.623166 46 H 4.604583 5.578321 4.409400 5.890603 3.798568 47 H 2.671784 8.954801 7.755346 9.041957 8.119773 48 H 2.672732 8.058503 6.643922 8.252388 6.052167 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949079 4.793309 0.000000 39 H 3.060514 4.610962 2.410153 0.000000 40 H 5.014048 6.223893 5.995101 4.955109 0.000000 41 H 4.447160 6.218904 4.745809 2.505543 4.295545 42 H 6.216387 6.996430 4.582055 5.353146 4.200735 43 H 6.845475 5.663103 6.591550 8.268988 9.347228 44 H 7.142494 8.295399 3.773780 4.623111 6.596882 45 H 7.947870 6.665306 7.468876 9.248041 11.187236 46 H 5.510919 4.938967 4.308288 5.914396 9.450791 47 H 9.680890 8.464112 8.836011 10.687819 13.290766 48 H 7.818600 7.195833 6.408968 7.994743 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136537 0.000000 43 H 10.426693 7.484621 0.000000 44 H 5.529389 4.165667 9.327961 0.000000 45 H 11.601992 9.284590 2.275491 10.377749 0.000000 46 H 8.398287 7.975458 4.768196 7.616689 4.293026 47 H 13.148790 11.236012 4.712165 11.638200 2.464151 48 H 10.446121 10.204594 6.321609 9.280082 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891714 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2224057935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2409 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000112 -0.000003070 -0.000001813 2 9 0.000000086 -0.000002321 -0.000001053 3 9 0.000000028 0.000001206 -0.000001057 4 8 0.000000002 0.000001568 0.000000472 5 7 -0.000000230 -0.000001122 0.000002321 6 7 0.000000171 -0.000000140 -0.000001180 7 7 -0.000000115 0.000000055 0.000003145 8 7 -0.000000514 -0.000001376 0.000004011 9 7 -0.000000003 0.000002666 0.000001120 10 6 -0.000000128 -0.000000014 -0.000000029 11 6 0.000000065 -0.000000356 -0.000001745 12 6 -0.000000127 -0.000001401 0.000001052 13 6 0.000000039 0.000000413 -0.000000360 14 6 0.000000196 0.000000984 -0.000002798 15 6 0.000000038 -0.000001121 -0.000001264 16 6 0.000000018 -0.000000909 -0.000000721 17 6 0.000000094 0.000001827 -0.000000121 18 6 -0.000000021 -0.000001144 -0.000001023 19 6 0.000000132 -0.000000610 -0.000000968 20 6 -0.000000043 0.000002156 -0.000000411 21 6 0.000000036 -0.000001789 0.000003211 22 6 0.000000076 -0.000002608 -0.000001187 23 6 0.000000113 0.000000899 -0.000000937 24 6 0.000000017 -0.000000296 -0.000000578 25 6 -0.000000174 0.000000231 0.000004550 26 6 0.000000077 -0.000001067 -0.000000603 27 6 -0.000000010 0.000001211 0.000000032 28 6 0.000000076 -0.000000264 -0.000000318 29 6 0.000000145 0.000002026 0.000000470 30 6 0.000000020 0.000001233 0.000000329 31 6 -0.000000247 0.000001934 0.000000876 32 1 0.000000097 -0.000001341 -0.000002218 33 1 -0.000000148 -0.000001306 0.000001378 34 1 -0.000000020 -0.000002476 0.000000601 35 1 0.000000151 0.000001926 -0.000002293 36 1 0.000000211 0.000001443 -0.000002976 37 1 0.000000260 0.000000658 -0.000003930 38 1 -0.000000050 0.000001479 0.000001562 39 1 -0.000000020 0.000002777 0.000000113 40 1 0.000000064 -0.000001570 -0.000001360 41 1 0.000000034 0.000003328 -0.000000299 42 1 -0.000000177 -0.000002986 0.000002431 43 1 0.000000036 -0.000003573 -0.000001198 44 1 -0.000000333 0.000000952 0.000005175 45 1 0.000000043 -0.000002248 -0.000001068 46 1 -0.000000010 0.000001849 0.000000081 47 1 -0.000000021 -0.000000914 -0.000000301 48 1 -0.000000045 0.000003200 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005175 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000062 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= 4.55D-13 DEPred=-6.96D-12 R=-6.53D-02 Trust test=-6.53D-02 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00167 0.00290 0.00370 0.00580 0.00627 Eigenvalues --- 0.00909 0.01063 0.01264 0.01482 0.01516 Eigenvalues --- 0.01766 0.01874 0.01962 0.02093 0.02112 Eigenvalues --- 0.02147 0.02159 0.02183 0.02190 0.02199 Eigenvalues --- 0.02208 0.02216 0.02221 0.02238 0.02270 Eigenvalues --- 0.02274 0.02281 0.02305 0.02444 0.02506 Eigenvalues --- 0.02605 0.02713 0.03090 0.03670 0.04051 Eigenvalues --- 0.04709 0.04886 0.05264 0.05506 0.05578 Eigenvalues --- 0.05661 0.05756 0.05973 0.06670 0.06936 Eigenvalues --- 0.07543 0.08356 0.08591 0.09309 0.12626 Eigenvalues --- 0.14552 0.14767 0.15763 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16015 Eigenvalues --- 0.16076 0.16097 0.16110 0.16273 0.17330 Eigenvalues --- 0.17805 0.19298 0.21248 0.21841 0.22310 Eigenvalues --- 0.22549 0.22728 0.23476 0.24076 0.24120 Eigenvalues --- 0.24461 0.24850 0.24908 0.25034 0.25143 Eigenvalues --- 0.25387 0.25874 0.26349 0.27016 0.27690 Eigenvalues --- 0.28531 0.28803 0.29564 0.30698 0.31583 Eigenvalues --- 0.32740 0.33363 0.34020 0.34195 0.34504 Eigenvalues --- 0.34559 0.34574 0.34667 0.34910 0.35244 Eigenvalues --- 0.35464 0.35478 0.35522 0.35581 0.35629 Eigenvalues --- 0.35647 0.35741 0.35927 0.36158 0.36280 Eigenvalues --- 0.37291 0.39782 0.41281 0.42210 0.42596 Eigenvalues --- 0.43172 0.43371 0.44559 0.45822 0.46529 Eigenvalues --- 0.46755 0.46869 0.47478 0.47627 0.47956 Eigenvalues --- 0.48131 0.49683 0.49976 0.51100 0.52490 Eigenvalues --- 0.53006 0.53577 0.54745 0.56662 0.61117 Eigenvalues --- 0.64241 0.65985 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.84932003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67175036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 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-1.02198 D11 1.05301 0.00000 0.00000 0.00001 0.00001 1.05302 D12 3.12429 0.00000 0.00000 0.00001 0.00001 3.12430 D13 1.96279 0.00000 0.00000 0.00002 0.00002 1.96281 D14 -2.24539 -0.00000 0.00000 0.00001 0.00001 -2.24538 D15 -0.17412 0.00000 0.00000 0.00002 0.00002 -0.17410 D16 -0.02109 0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 -0.00000 -0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12817 0.00000 0.00000 -0.00000 -0.00000 0.12816 D20 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13585 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01678 -0.00000 0.00000 -0.00001 -0.00001 0.01677 D27 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00001 0.00001 -0.00736 D29 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D30 -0.91057 -0.00000 0.00000 0.00001 0.00001 -0.91056 D31 1.23834 -0.00000 0.00000 0.00001 0.00001 1.23835 D32 -2.99446 -0.00000 0.00000 0.00001 0.00001 -2.99445 D33 -2.97654 0.00000 0.00000 0.00001 0.00001 -2.97653 D34 -0.82763 0.00000 0.00000 0.00001 0.00001 -0.82762 D35 1.22276 0.00000 0.00000 0.00001 0.00001 1.22277 D36 1.18329 0.00000 0.00000 0.00001 0.00001 1.18330 D37 -2.95099 0.00000 0.00000 0.00001 0.00001 -2.95098 D38 -0.90060 0.00000 0.00000 0.00001 0.00001 -0.90059 D39 1.29234 -0.00000 0.00000 0.00000 0.00000 1.29234 D40 -0.78821 0.00000 0.00000 0.00001 0.00001 -0.78821 D41 -2.89808 -0.00000 0.00000 0.00000 0.00000 -2.89807 D42 -2.94351 0.00000 0.00000 0.00000 0.00000 -2.94350 D43 1.25913 0.00000 0.00000 0.00001 0.00001 1.25913 D44 -0.85074 0.00000 0.00000 0.00001 0.00001 -0.85073 D45 -0.83197 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91252 0.00000 0.00000 0.00001 0.00001 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03598 0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10901 0.00000 0.00000 -0.00000 -0.00000 0.10900 D50 1.18991 -0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94829 -0.00000 0.00000 -0.00001 -0.00001 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 -0.00000 0.00000 -0.00001 -0.00001 2.21621 D54 1.10973 0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99054 0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12782 -0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 -0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86268 -0.00000 0.00000 0.00000 0.00000 1.86268 D64 -1.27728 -0.00000 0.00000 0.00001 0.00001 -1.27727 D65 -2.26063 0.00000 0.00000 0.00001 0.00001 -2.26062 D66 0.88260 0.00000 0.00000 0.00001 0.00001 0.88261 D67 -0.17239 -0.00000 0.00000 0.00001 0.00001 -0.17239 D68 2.97083 0.00000 0.00000 0.00001 0.00001 2.97084 D69 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D70 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D71 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13614 D72 -0.00269 -0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D74 0.00632 0.00000 0.00000 0.00000 0.00000 0.00632 D75 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D76 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D77 3.13667 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00287 0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12539 0.00000 0.00000 -0.00000 -0.00000 -3.12540 D87 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D88 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D89 -2.95281 -0.00000 0.00000 -0.00005 -0.00005 -2.95285 D90 0.18912 -0.00000 0.00000 -0.00005 -0.00005 0.18907 D91 0.19845 -0.00000 0.00000 -0.00005 -0.00005 0.19840 D92 -2.94281 -0.00000 0.00000 -0.00005 -0.00005 -2.94285 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 -0.00000 -0.00000 -3.13246 D102 0.02354 0.00000 0.00000 -0.00000 -0.00000 0.02354 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13404 -0.00000 0.00000 0.00000 0.00000 3.13404 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.818581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570309 2.611266 2 9 0 -3.549735 -0.898615 1.750512 3 9 0 -6.946884 -0.979035 -1.466037 4 8 0 -0.786286 0.289482 -1.237573 5 7 0 -2.181884 2.002422 0.774033 6 7 0 1.563625 -1.046314 0.241177 7 7 0 -1.975600 2.737069 -0.338055 8 7 0 -3.800786 3.472935 0.762444 9 7 0 8.679459 0.813942 -1.719928 10 6 0 -1.504199 -0.187922 -0.127183 11 6 0 -0.870561 -1.549405 0.280146 12 6 0 -1.370791 0.828620 1.032145 13 6 0 -2.977452 -0.400217 -0.488849 14 6 0 -0.778643 -2.495183 -0.919897 15 6 0 0.492554 -1.364310 0.895613 16 6 0 -3.933673 -0.750493 0.461864 17 6 0 -3.426310 -0.253477 -1.801893 18 6 0 2.660453 -0.940692 1.072211 19 6 0 -5.271356 -0.950458 0.169962 20 6 0 -4.760425 -0.446056 -2.148544 21 6 0 -3.280093 2.444269 1.407474 22 6 0 2.403992 -1.186014 2.393529 23 6 0 -5.659037 -0.791073 -1.152001 24 6 0 3.964014 -0.574785 0.486994 25 6 0 -2.969837 3.607836 -0.299326 26 6 0 5.149476 -0.668221 1.227226 27 6 0 4.019607 -0.123469 -0.837514 28 6 0 6.364282 -0.309975 0.664870 29 6 0 5.230599 0.235719 -1.410065 30 6 0 6.406780 0.144766 -0.658315 31 6 0 7.665774 0.515523 -1.247017 32 1 0 -1.528072 -1.981995 1.042057 33 1 0 -0.323296 1.131709 1.105253 34 1 0 -1.695439 0.405590 1.982866 35 1 0 -0.109859 -2.072039 -1.669959 36 1 0 -1.764806 -2.646816 -1.364754 37 1 0 -0.385491 -3.463413 -0.602765 38 1 0 -1.011312 1.229678 -1.350468 39 1 0 -2.700302 0.009851 -2.562145 40 1 0 -5.980345 -1.217485 0.943289 41 1 0 -5.107049 -0.333117 -3.168517 42 1 0 -3.647001 1.993305 2.319043 43 1 0 3.081730 -1.154239 3.233488 44 1 0 -3.091955 4.364679 -1.060496 45 1 0 5.129099 -1.036064 2.247539 46 1 0 3.099803 -0.057656 -1.406876 47 1 0 7.281026 -0.385228 1.238751 48 1 0 5.272557 0.587495 -2.434801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431585 0.000000 3 F 8.725990 4.679025 0.000000 4 O 4.540703 4.239914 6.293989 0.000000 5 N 4.970707 3.352692 6.050803 2.988046 0.000000 6 N 2.561569 5.333513 8.680315 3.081094 4.858762 7 N 5.886851 4.478639 6.308363 2.866057 1.348703 8 N 7.036965 4.488848 5.889321 4.818885 2.187095 9 N 9.348561 12.826924 15.730919 9.492526 11.207189 10 C 3.803960 2.866189 5.660496 1.405802 2.463544 11 C 2.836441 3.124656 6.347927 2.385807 3.818241 12 C 3.567366 2.871792 6.371918 2.404982 1.449933 13 C 4.983806 2.364454 4.128718 2.416088 2.828511 14 C 3.955597 4.166421 6.375278 2.802737 5.006689 15 C 1.746355 4.157863 7.814798 2.986795 4.301428 16 C 5.213859 1.352761 3.584477 3.725007 3.277919 17 C 6.213849 3.612619 3.610218 2.753722 3.643222 18 C 2.536359 6.247263 9.937056 4.327637 5.674421 19 C 6.522553 2.337692 2.341945 4.861528 4.316160 20 C 7.364250 4.107702 2.351698 4.143025 4.602757 21 C 5.811138 3.371240 5.781127 4.225926 1.342586 22 C 1.716544 5.995242 10.118200 5.053698 5.815423 23 C 7.468886 3.589610 1.338842 4.991855 4.858376 24 C 3.982971 7.626124 11.091683 5.127030 6.670566 25 C 7.006182 4.984598 6.182031 4.081627 2.085743 26 C 4.703887 8.717980 12.396458 6.498130 7.815789 27 C 4.970801 8.037018 11.017756 4.840164 6.750925 28 C 6.078688 9.990638 13.497242 7.423562 8.854155 29 C 6.288975 9.400543 12.238049 6.019597 7.926943 30 C 6.759038 10.296761 13.425189 7.217804 8.903239 31 C 8.193335 11.694982 14.690522 8.455088 10.162278 32 H 2.792828 2.400570 6.054749 3.302509 4.046589 33 H 3.272730 3.866326 7.412064 2.532300 2.078989 34 H 3.202502 2.278892 6.433489 3.348323 2.061013 35 H 4.394523 4.990921 6.926843 2.494252 5.183398 36 H 4.823689 3.993376 5.444785 3.097664 5.134567 37 H 3.897744 4.704097 7.068892 3.827249 5.915906 38 H 5.159532 4.537544 6.334255 0.973320 2.545757 39 H 6.413494 4.488413 4.495865 2.344385 3.920355 40 H 6.938317 2.580921 2.606896 5.831411 4.982445 41 H 8.317807 5.190555 2.588559 4.773381 5.436454 42 H 5.663620 2.948879 5.835311 4.871983 2.129250 43 H 2.453451 6.800065 11.076521 6.085743 6.612039 44 H 7.964299 5.984446 6.601532 4.685585 3.126338 45 H 4.431238 8.694141 12.634210 6.992486 8.053204 46 H 4.896684 7.408958 10.089022 3.905235 6.074249 47 H 6.782670 10.854992 14.494893 8.465751 9.770543 48 H 7.114453 9.877155 12.357478 6.183183 8.238163 6 7 8 9 10 6 N 0.000000 7 N 5.213023 0.000000 8 N 7.033650 2.254751 0.000000 9 N 7.611936 10.915047 12.999574 0.000000 10 C 3.206879 2.970228 4.412212 10.356034 0.000000 11 C 2.485937 4.469579 5.834614 10.039352 1.555972 12 C 3.570967 2.425989 3.601391 10.420251 1.547642 13 C 4.644542 3.296818 4.152700 11.784452 1.531779 14 C 2.988902 5.398862 6.897975 10.052166 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533185 16 C 5.509673 4.078849 4.236196 12.895688 2.562383 17 C 5.449971 3.631907 4.538965 12.153013 2.550189 18 C 1.380146 6.083400 7.830943 6.863178 4.398810 19 C 6.836024 4.971714 4.698938 14.188376 3.855026 20 C 6.787097 4.600587 4.975263 13.505620 3.841294 21 C 6.083258 2.198705 1.321112 12.468740 3.526669 22 C 2.314811 6.483282 7.928777 7.765425 4.756483 23 C 7.360227 5.165075 5.029907 14.439220 4.321658 24 C 2.458583 6.850408 8.760823 5.388365 5.516179 25 C 6.519627 1.322211 1.355001 12.063583 4.072530 26 C 3.738123 8.050640 9.872810 4.831491 6.807091 27 C 2.836734 6.661429 8.755143 4.834419 5.569664 28 C 4.875245 8.935545 10.846591 3.508631 7.909187 29 C 4.221007 7.702938 9.836934 3.510697 6.868970 30 C 5.067929 8.779915 10.830036 2.596129 7.935765 31 C 6.472270 9.935672 12.011087 1.157693 9.264841 32 H 3.327988 4.937059 5.916052 10.937985 2.141586 33 H 3.008469 2.718534 4.206161 9.440986 2.157511 34 H 3.970265 3.301659 3.915421 11.023427 2.200257 35 H 2.739544 5.327521 7.091281 9.251134 2.806108 36 H 4.027292 5.484958 6.791284 11.008436 2.765079 37 H 3.217711 6.406597 7.851175 10.085491 3.493784 38 H 3.787318 2.055981 4.156653 9.706717 1.936222 39 H 5.211063 3.592978 4.925130 11.439180 2.720077 40 H 7.578506 5.772203 5.175251 15.037595 4.716121 41 H 7.525461 5.219534 5.625372 13.909779 4.717131 42 H 6.380238 3.225978 2.153127 13.024814 3.915784 43 H 3.357114 7.312645 8.653659 7.729465 5.767029 44 H 7.255869 2.101734 2.149595 12.312951 4.911030 45 H 4.091234 8.449768 10.113329 5.636343 7.096428 46 H 2.460359 5.891738 8.049171 5.655991 4.780316 47 H 5.841306 9.895463 11.743886 3.485312 8.892968 48 H 4.856579 7.845559 10.043590 3.488452 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880909 3.858388 2.488151 0.000000 16 C 3.170794 3.063851 1.393164 3.861013 4.489587 17 C 3.542057 3.664405 1.395382 3.579568 4.885487 18 C 3.669599 4.402612 5.874946 4.267589 2.215947 19 C 4.442732 4.372972 2.449243 4.874263 5.824131 20 C 4.716667 4.819875 2.436325 4.643607 6.140348 21 C 4.798556 2.529156 3.432015 6.006005 5.385178 22 C 3.914222 4.490111 6.155121 4.777225 2.434981 23 C 5.055256 5.077692 2.789881 5.174564 6.508717 24 C 4.936171 5.543183 7.011897 5.306606 3.583483 25 C 5.598203 3.471859 4.012538 6.514083 6.175619 26 C 6.157458 6.692717 8.310457 6.564337 4.720320 27 C 5.214998 5.784331 7.011205 5.353038 4.121106 28 C 7.350317 7.827046 9.413141 7.635968 5.970097 29 C 6.577813 7.063587 8.284030 6.618842 5.506842 30 C 7.530646 7.988487 9.401571 7.659508 6.298418 31 C 8.914324 9.324812 10.709420 8.971039 7.718790 32 H 1.095429 2.815029 2.635602 2.162006 2.117997 33 H 2.858089 1.092910 3.454345 4.178866 2.634325 34 H 2.720603 1.090055 2.898664 4.204882 3.016949 35 H 2.157481 4.159944 3.523223 1.090374 2.728725 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162926 4.697370 4.014275 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756876 3.746367 39 H 3.722612 3.918789 2.131554 3.558784 4.902932 40 H 5.163315 5.044049 3.425830 5.671127 6.474740 41 H 5.596469 5.740629 3.423493 5.335347 6.995432 42 H 4.941306 2.862469 3.749866 6.234159 5.516851 43 H 4.949646 5.348138 7.151086 5.826767 3.494799 44 H 6.458196 4.454803 4.800430 7.240780 7.035367 45 H 6.334831 6.870429 8.579528 6.860255 4.840764 46 H 4.564554 5.169189 6.155742 4.606629 3.715716 47 H 8.289910 8.738996 10.402942 8.606390 6.867292 48 H 7.048062 7.497462 8.533754 6.958079 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766197 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395269 4.195145 6.845469 4.125619 4.815664 22 C 6.639804 7.243177 1.368150 7.994416 8.515094 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743328 1.475005 9.248443 9.114739 25 C 4.528071 4.168430 7.366843 5.127891 4.802067 26 C 9.115708 9.104486 2.508686 10.478129 10.471452 27 C 8.083081 7.509235 2.482378 9.381946 8.883233 28 C 10.309372 10.096723 3.779164 11.663757 11.475754 29 C 9.405350 8.679568 3.761819 10.686185 10.041450 30 C 10.439409 9.907372 4.267073 11.758589 11.281681 31 C 11.792805 11.132546 5.705491 13.096803 12.495912 32 H 2.764079 3.831336 4.316128 3.979546 4.794491 33 H 4.122069 4.472017 3.633001 5.449172 5.724041 34 H 2.942731 4.213630 4.649254 4.232335 5.214209 35 H 4.573041 3.784630 4.058826 5.593237 4.949811 36 H 3.411240 2.946143 5.332220 4.186749 3.798869 37 H 4.591618 4.581285 4.295048 5.548307 5.534792 38 H 3.968101 2.869800 4.905276 5.021223 4.183403 39 H 3.353201 1.083702 6.545973 3.872585 2.150121 40 H 2.153769 3.871490 8.646191 1.082592 3.412146 41 H 3.838057 2.167692 8.870570 3.399051 1.083166 42 H 3.325616 4.698813 7.067312 3.990340 5.210520 43 H 7.553859 8.277742 2.212283 8.899481 9.537672 44 H 5.402875 4.689225 8.110832 5.874904 5.206804 45 H 9.241430 9.497651 2.735819 10.606277 10.838650 46 H 7.310403 6.540989 2.668080 8.565034 7.904689 47 H 11.247509 11.131483 4.656820 12.610475 12.508957 48 H 9.743488 8.762311 4.632233 10.969238 10.090139 21 22 23 24 25 21 C 0.000000 22 C 6.816163 0.000000 23 C 4.762113 8.816983 0.000000 24 C 7.901839 2.538139 9.764026 0.000000 25 C 2.088854 7.688335 5.225825 8.135779 0.000000 26 C 8.987642 3.027549 11.067961 1.400712 9.302594 27 C 8.057224 3.765481 9.706737 1.400391 7.941323 28 C 10.057400 4.409037 12.169334 2.421374 10.168810 29 C 9.232989 4.947560 10.940981 2.420740 8.935998 30 C 10.168122 5.206442 12.112121 2.792238 10.002134 31 C 11.427090 6.620813 13.389056 4.230673 11.116508 32 H 4.774402 4.233342 4.826703 5.696608 5.926567 33 H 3.249123 3.803892 6.104295 4.655684 3.886930 34 H 2.645452 4.416694 5.193216 5.935333 4.133626 35 H 6.318070 4.859672 5.718613 4.846716 6.505313 36 H 5.991701 5.799785 4.319037 6.367234 6.458166 37 H 6.878988 4.684606 5.937452 5.333849 7.534817 38 H 3.772114 5.614034 5.071901 5.602340 3.255204 39 H 4.692592 7.214056 3.374032 7.352017 4.258931 40 H 4.573322 8.508895 2.162246 9.975548 5.821596 41 H 5.656088 9.385069 2.140268 9.782911 5.322691 42 H 1.081180 6.835798 4.883564 8.238874 3.149780 43 H 7.533683 1.079755 9.785980 2.942350 8.472284 44 H 3.132770 8.540838 5.760214 8.750985 1.080327 45 H 9.139636 2.733132 11.313743 2.160954 9.677039 46 H 7.408324 4.024974 8.793187 2.145000 7.176561 47 H 10.934887 5.075454 13.165320 3.406412 11.108125 48 H 9.558164 5.889547 11.092600 3.405886 9.034366 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808078 6.145213 8.076334 7.524014 8.389056 33 H 5.762452 4.920429 6.855370 6.162416 7.026960 34 H 6.969715 6.395014 8.198064 7.714327 8.525833 35 H 6.166440 4.641377 7.104280 5.823554 6.957315 36 H 7.644638 6.332827 8.698407 7.566158 8.664111 37 H 6.465123 5.533102 7.557150 6.773166 7.691358 38 H 6.942754 5.234909 7.799456 6.320834 7.528891 39 H 8.742890 6.938970 9.627180 8.017324 9.304930 40 H 11.146983 10.216026 12.381071 11.547092 12.564304 41 H 11.163832 9.421963 12.094910 10.501557 11.793971 42 H 9.254933 8.556954 10.405152 9.788111 10.647078 43 H 2.921792 4.302924 4.252732 5.302094 5.281051 44 H 9.923958 8.412343 10.688766 9.297065 10.401702 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350935 3.339256 0.000000 34 H 9.903361 2.571710 1.783320 0.000000 35 H 8.205780 3.061775 4.243979 4.689972 0.000000 36 H 9.947367 2.508141 4.738791 4.530844 1.778305 37 H 9.003881 2.491090 4.902687 4.834318 1.775048 38 H 8.707039 4.038077 2.552162 3.501181 3.437445 39 H 10.461396 4.281570 4.512043 4.671560 3.441026 40 H 13.929011 4.518514 6.127573 4.698458 6.482433 41 H 12.944395 5.766872 6.579903 6.222661 5.499222 42 H 11.953222 4.682260 3.641792 2.538197 6.704516 43 H 6.623933 5.170863 4.620513 5.178655 5.922194 44 H 11.427140 6.866348 4.775776 5.185238 7.120091 45 H 4.588471 6.831245 5.977681 6.980168 6.623195 46 H 4.604583 5.578314 4.409421 5.890611 3.798537 47 H 2.671783 8.954807 7.755298 9.041905 8.119797 48 H 2.672732 8.058497 6.643924 8.252384 6.052149 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793309 0.000000 39 H 3.060519 4.610973 2.410151 0.000000 40 H 5.014062 6.223895 5.995100 4.955109 0.000000 41 H 4.447174 6.218918 4.745808 2.505543 4.295545 42 H 6.216408 6.996440 4.582062 5.353160 4.200758 43 H 6.845475 5.663104 6.591563 8.269000 9.347204 44 H 7.142476 8.295390 3.773777 4.623081 6.596856 45 H 7.947900 6.665356 7.468861 9.248055 11.187213 46 H 5.510894 4.938932 4.308326 5.914425 9.450798 47 H 9.680914 8.464154 8.835997 10.687835 13.290746 48 H 7.818584 7.195813 6.408992 7.994772 11.886853 41 42 43 44 45 41 H 0.000000 42 H 6.136553 0.000000 43 H 10.426697 7.484588 0.000000 44 H 5.529344 4.165667 9.327976 0.000000 45 H 11.602006 9.284510 2.275474 10.377710 0.000000 46 H 8.398314 7.975480 4.768207 7.616751 4.293026 47 H 13.148808 11.235935 4.712159 11.638166 2.464149 48 H 10.446152 10.204599 6.321618 9.280135 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232740520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 818 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1447 407. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000149 -0.000002948 -0.000001617 2 9 -0.000000042 -0.000002385 -0.000000835 3 9 0.000000028 0.000001159 -0.000001098 4 8 -0.000000115 0.000001165 0.000000445 5 7 0.000000083 -0.000001019 0.000002786 6 7 0.000000125 -0.000000250 -0.000001156 7 7 -0.000000374 0.000000370 0.000003971 8 7 -0.000000026 -0.000000672 0.000004298 9 7 -0.000000036 0.000002606 0.000001091 10 6 -0.000000009 0.000000001 -0.000000125 11 6 0.000000079 -0.000000454 -0.000001690 12 6 -0.000000055 -0.000001205 0.000001185 13 6 -0.000000033 0.000000205 -0.000000469 14 6 0.000000165 0.000001097 -0.000002759 15 6 -0.000000059 -0.000000983 -0.000001595 16 6 0.000000152 -0.000000711 -0.000001165 17 6 0.000000216 0.000001812 0.000000122 18 6 0.000000201 -0.000001028 -0.000000820 19 6 0.000000081 -0.000000623 -0.000000971 20 6 0.000000112 0.000002157 -0.000000506 21 6 -0.000000215 -0.000002320 0.000002414 22 6 0.000000022 -0.000002666 -0.000001374 23 6 0.000000007 0.000000894 -0.000000657 24 6 -0.000000044 -0.000000248 -0.000000571 25 6 -0.000000686 -0.000000017 0.000003847 26 6 -0.000000091 -0.000001131 -0.000000672 27 6 0.000000013 0.000001260 0.000000180 28 6 0.000000107 -0.000000334 -0.000000213 29 6 -0.000000185 0.000002045 0.000000372 30 6 -0.000000012 0.000001167 0.000000418 31 6 0.000000046 0.000002089 0.000000790 32 1 0.000000229 -0.000001376 -0.000002256 33 1 -0.000000074 -0.000001422 0.000001512 34 1 0.000000006 -0.000002381 0.000000492 35 1 0.000000167 0.000001918 -0.000002345 36 1 0.000000214 0.000001455 -0.000002998 37 1 0.000000268 0.000000616 -0.000003951 38 1 -0.000000115 0.000001385 0.000001518 39 1 0.000000009 0.000002791 0.000000085 40 1 0.000000059 -0.000001566 -0.000001361 41 1 0.000000015 0.000003309 -0.000000349 42 1 -0.000000163 -0.000003048 0.000002447 43 1 0.000000033 -0.000003591 -0.000001247 44 1 -0.000000309 0.000001048 0.000005280 45 1 0.000000059 -0.000002341 -0.000001060 46 1 0.000000003 0.000001882 0.000000072 47 1 0.000000008 -0.000000968 -0.000000310 48 1 -0.000000013 0.000003256 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000102 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 93 105 DE= 4.55D-11 DEPred=-1.82D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00171 0.00309 0.00377 0.00569 0.00624 Eigenvalues --- 0.00902 0.01074 0.01250 0.01479 0.01521 Eigenvalues --- 0.01823 0.01876 0.01969 0.02092 0.02113 Eigenvalues --- 0.02148 0.02159 0.02176 0.02190 0.02199 Eigenvalues --- 0.02208 0.02216 0.02221 0.02238 0.02270 Eigenvalues --- 0.02275 0.02281 0.02301 0.02442 0.02509 Eigenvalues --- 0.02623 0.02747 0.03088 0.03622 0.04078 Eigenvalues --- 0.04445 0.04887 0.05236 0.05508 0.05585 Eigenvalues --- 0.05659 0.05759 0.05991 0.06619 0.06945 Eigenvalues --- 0.07644 0.08339 0.08690 0.09301 0.12655 Eigenvalues --- 0.14482 0.14745 0.15769 0.15951 0.15998 Eigenvalues --- 0.15999 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16084 0.16094 0.16110 0.16266 0.17375 Eigenvalues --- 0.17794 0.19289 0.21322 0.21842 0.22289 Eigenvalues --- 0.22534 0.22712 0.23490 0.24071 0.24114 Eigenvalues --- 0.24430 0.24816 0.24903 0.25043 0.25279 Eigenvalues --- 0.25357 0.25863 0.26334 0.27181 0.27678 Eigenvalues --- 0.28518 0.28859 0.29578 0.31104 0.31605 Eigenvalues --- 0.32659 0.33559 0.33963 0.34334 0.34505 Eigenvalues --- 0.34574 0.34608 0.34686 0.34913 0.35252 Eigenvalues --- 0.35465 0.35480 0.35529 0.35595 0.35618 Eigenvalues --- 0.35643 0.35733 0.35924 0.36155 0.36317 Eigenvalues --- 0.37215 0.39761 0.41861 0.42265 0.42664 Eigenvalues --- 0.43162 0.43437 0.44659 0.45867 0.46521 Eigenvalues --- 0.46755 0.46825 0.47473 0.47643 0.47993 Eigenvalues --- 0.48101 0.49559 0.49964 0.50821 0.52411 Eigenvalues --- 0.52988 0.53701 0.54757 0.56667 0.61229 Eigenvalues --- 0.65398 0.66099 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.61986585D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70884292D-03 Quartic linear search produced a step of -0.85608. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 -0.00000 0.00000 2.61823 R37 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 0.00000 -0.00000 1.93892 A16 1.94742 0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 -0.00000 0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 -0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 -0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 -0.00000 0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 0.00000 2.06804 A52 2.12569 0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 -0.00000 0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 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2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 -0.00000 0.00000 -0.00000 2.09121 A78 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 -0.00000 0.00000 2.10367 A80 2.09032 -0.00000 -0.00000 0.00000 0.00000 2.09032 A81 2.09854 -0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 0.00000 -0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 -0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D1 0.00644 -0.00000 -0.00000 0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 -0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 0.00000 -0.00000 -0.00000 -0.00001 3.12562 D5 -2.88317 -0.00000 0.00000 -0.00000 0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 0.00000 -0.80422 D7 1.31948 0.00000 0.00000 -0.00000 0.00000 1.31948 D8 3.02901 -0.00000 -0.00000 -0.00000 -0.00001 3.02900 D9 0.01511 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.975612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570269 2.611282 2 9 0 -3.549743 -0.898614 1.750513 3 9 0 -6.946875 -0.979050 -1.466053 4 8 0 -0.786283 0.289483 -1.237562 5 7 0 -2.181894 2.002426 0.774032 6 7 0 1.563629 -1.046315 0.241183 7 7 0 -1.975601 2.737074 -0.338054 8 7 0 -3.800808 3.472927 0.762420 9 7 0 8.679462 0.813924 -1.719940 10 6 0 -1.504199 -0.187919 -0.127173 11 6 0 -0.870559 -1.549399 0.280161 12 6 0 -1.370800 0.828627 1.032152 13 6 0 -2.977450 -0.400219 -0.488846 14 6 0 -0.778641 -2.495183 -0.919877 15 6 0 0.492557 -1.364298 0.895625 16 6 0 -3.933675 -0.750496 0.461863 17 6 0 -3.426301 -0.253483 -1.801893 18 6 0 2.660456 -0.940682 1.072214 19 6 0 -5.271355 -0.950465 0.169955 20 6 0 -4.760414 -0.446066 -2.148550 21 6 0 -3.280116 2.444264 1.407456 22 6 0 2.403996 -1.185982 2.393536 23 6 0 -5.659030 -0.791084 -1.152011 24 6 0 3.964018 -0.574784 0.486992 25 6 0 -2.969846 3.607833 -0.299339 26 6 0 5.149488 -0.668285 1.227201 27 6 0 4.019601 -0.123411 -0.837496 28 6 0 6.364295 -0.310043 0.664843 29 6 0 5.230592 0.235773 -1.410050 30 6 0 6.406783 0.144757 -0.658322 31 6 0 7.665777 0.515510 -1.247027 32 1 0 -1.528068 -1.981986 1.042076 33 1 0 -0.323306 1.131719 1.105265 34 1 0 -1.695452 0.405600 1.982872 35 1 0 -0.109862 -2.072040 -1.669944 36 1 0 -1.764805 -2.646824 -1.364729 37 1 0 -0.385483 -3.463409 -0.602742 38 1 0 -1.011309 1.229679 -1.350460 39 1 0 -2.700291 0.009844 -2.562141 40 1 0 -5.980348 -1.217492 0.943279 41 1 0 -5.107033 -0.333131 -3.168525 42 1 0 -3.647033 1.993297 2.319021 43 1 0 3.081736 -1.154188 3.233494 44 1 0 -3.091960 4.364676 -1.060511 45 1 0 5.129118 -1.036180 2.247496 46 1 0 3.099790 -0.057551 -1.406841 47 1 0 7.281047 -0.385346 1.238705 48 1 0 5.272544 0.587594 -2.434771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431594 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540691 4.239914 6.293988 0.000000 5 N 4.970696 3.352694 6.050803 2.988045 0.000000 6 N 2.561569 5.333522 8.680314 3.081092 4.858775 7 N 5.886835 4.478645 6.308370 2.866059 1.348703 8 N 7.036958 4.488845 5.889306 4.818879 2.187096 9 N 9.348559 12.826936 15.730913 9.492526 11.207207 10 C 3.803953 2.866189 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347927 2.385807 3.818242 12 C 3.567355 2.871793 6.371918 2.404982 1.449933 13 C 4.983805 2.364454 4.128718 2.416087 2.828511 14 C 3.955603 4.166416 6.375271 2.802740 5.006689 15 C 1.746355 4.157870 7.814800 2.986789 4.301430 16 C 5.213864 1.352761 3.584477 3.725007 3.277921 17 C 6.213847 3.612619 3.610218 2.753721 3.643222 18 C 2.536359 6.247274 9.937057 4.327630 5.674430 19 C 6.522561 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602756 21 C 5.811133 3.371234 5.781112 4.225921 1.342586 22 C 1.716544 5.995254 10.118204 5.053687 5.815422 23 C 7.468891 3.589610 1.338842 4.991854 4.858376 24 C 3.982970 7.626136 11.091682 5.127026 6.670580 25 C 7.006169 4.984600 6.182028 4.081624 2.085743 26 C 4.703887 8.718000 12.396459 6.498135 7.815832 27 C 4.970798 8.037020 11.017749 4.840150 6.750907 28 C 6.078688 9.990658 13.497242 7.423567 8.854196 29 C 6.288972 9.400546 12.238041 6.019587 7.926931 30 C 6.759036 10.296772 13.425184 7.217802 8.903255 31 C 8.193333 11.694994 14.690517 8.455087 10.162295 32 H 2.792830 2.400572 6.054756 3.302509 4.046589 33 H 3.272712 3.866328 7.412064 2.532300 2.078989 34 H 3.202498 2.278894 6.433490 3.348323 2.061013 35 H 4.394529 4.990915 6.926828 2.494252 5.183397 36 H 4.823693 3.993366 5.444776 3.097673 5.134568 37 H 3.897754 4.704096 7.068891 3.827249 5.915907 38 H 5.159517 4.537544 6.334255 0.973320 2.545756 39 H 6.413488 4.488413 4.495865 2.344384 3.920354 40 H 6.938327 2.580921 2.606896 5.831411 4.982446 41 H 8.317807 5.190555 2.588559 4.773380 5.436453 42 H 5.663620 2.948867 5.835288 4.871976 2.129250 43 H 2.453453 6.800078 11.076527 6.085729 6.612032 44 H 7.964284 5.984449 6.601533 4.685583 3.126338 45 H 4.431238 8.694167 12.634212 6.992494 8.053268 46 H 4.896680 7.408951 10.089011 3.905208 6.074200 47 H 6.782671 10.855017 14.494894 8.465760 9.770600 48 H 7.114450 9.877153 12.357467 6.183168 8.238132 6 7 8 9 10 6 N 0.000000 7 N 5.213031 0.000000 8 N 7.033663 2.254751 0.000000 9 N 7.611936 10.915058 12.999597 0.000000 10 C 3.206883 2.970231 4.412208 10.356039 0.000000 11 C 2.485937 4.469581 5.834611 10.039353 1.555972 12 C 3.570981 2.425989 3.601391 10.420268 1.547642 13 C 4.644543 3.296824 4.152691 11.784453 1.531779 14 C 2.988897 5.398866 6.897967 10.052164 2.545247 15 C 1.294837 4.943179 6.469116 8.866298 2.533184 16 C 5.509678 4.078856 4.236188 12.895692 2.562383 17 C 5.449967 3.631913 4.538952 12.153007 2.550188 18 C 1.380146 6.083402 7.830955 6.863177 4.398811 19 C 6.836027 4.971721 4.698927 14.188378 3.855026 20 C 6.787093 4.600594 4.975248 13.505612 3.841294 21 C 6.083272 2.198705 1.321112 12.468766 3.526664 22 C 2.314811 6.483273 7.928781 7.765422 4.756480 23 C 7.360226 5.165082 5.029893 14.439216 4.321657 24 C 2.458583 6.850414 8.760841 5.388365 5.516182 25 C 6.519635 1.322211 1.355001 12.063598 4.072529 26 C 3.738118 8.050677 9.872865 4.831491 6.807102 27 C 2.836741 6.661401 8.755122 4.834419 5.569658 28 C 4.875242 8.935580 10.846645 3.508631 7.909198 29 C 4.221012 7.702915 9.836919 3.510697 6.868967 30 C 5.067929 8.779923 10.830057 2.596129 7.935770 31 C 6.472271 9.935681 12.011110 1.157693 9.264845 32 H 3.327987 4.937061 5.916049 10.937985 2.141586 33 H 3.008486 2.718531 4.206164 9.441007 2.157511 34 H 3.970283 3.301659 3.915421 11.023447 2.200258 35 H 2.739541 5.327522 7.091271 9.251135 2.806106 36 H 4.027289 5.484966 6.791275 11.008436 2.765081 37 H 3.217699 6.406600 7.851169 10.085481 3.493784 38 H 3.787318 2.055983 4.156648 9.706720 1.936222 39 H 5.211056 3.592983 4.925118 11.439170 2.720076 40 H 7.578511 5.772210 5.175242 15.037600 4.716121 41 H 7.525455 5.219540 5.625356 13.909766 4.717131 42 H 6.380255 3.225978 2.153127 13.024846 3.915777 43 H 3.357114 7.312628 8.653658 7.729457 5.767023 44 H 7.255875 2.101734 2.149595 12.312962 4.911030 45 H 4.091223 8.449825 10.113410 5.636345 7.096442 46 H 2.460372 5.891675 8.049113 5.655991 4.780299 47 H 5.841301 9.895514 11.743961 3.485312 8.892983 48 H 4.856587 7.845514 10.043549 3.488452 7.200741 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899844 3.067478 0.000000 15 C 1.507032 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861007 4.489591 17 C 3.542057 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402622 5.874947 4.267586 2.215947 19 C 4.442733 4.372972 2.449243 4.874256 5.824135 20 C 4.716668 4.819875 2.436325 4.643601 6.140347 21 C 4.798552 2.529156 3.432004 6.005997 5.385182 22 C 3.914223 4.490111 6.155121 4.777227 2.434981 23 C 5.055256 5.077692 2.789881 5.174557 6.508719 24 C 4.936171 5.543197 7.011898 5.306602 3.583483 25 C 5.598202 3.471859 4.012537 6.514081 6.175618 26 C 6.157452 6.692753 8.310463 6.564314 4.720316 27 C 5.215004 5.784322 7.011198 5.353057 4.121110 28 C 7.350313 7.827080 9.413147 7.635949 5.970094 29 C 6.577819 7.063583 8.284025 6.618858 5.506845 30 C 7.530646 7.988503 9.401572 7.659505 6.298418 31 C 8.914325 9.324828 10.709421 8.971037 7.718790 32 H 1.095429 2.815027 2.635606 2.162007 2.117997 33 H 2.858089 1.092910 3.454345 4.178869 2.634327 34 H 2.720605 1.090055 2.898664 4.204883 3.016957 35 H 2.157481 4.159946 3.523214 1.090374 2.728727 36 H 2.170180 4.240169 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724395 38 H 3.225215 2.442728 2.695303 3.756879 3.746362 39 H 3.722612 3.918788 2.131554 3.558782 4.902927 40 H 5.163316 5.044050 3.425830 5.671120 6.474745 41 H 5.596469 5.740628 3.423493 5.335342 6.995430 42 H 4.941301 2.862469 3.749850 6.234147 5.516857 43 H 4.949646 5.348133 7.151085 5.826772 3.494799 44 H 6.458196 4.454803 4.800431 7.240779 7.035365 45 H 6.334818 6.870479 8.579537 6.860216 4.840755 46 H 4.564566 5.169156 6.155728 4.606670 3.715723 47 H 8.289903 8.739041 10.402952 8.606361 6.867288 48 H 7.048071 7.497444 8.533745 6.958107 6.144078 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104769 2.427126 0.000000 21 C 3.395258 4.195132 6.845484 4.125607 4.815649 22 C 6.639810 7.243173 1.368150 7.994424 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743322 1.475005 9.248447 9.114733 25 C 4.528071 4.168427 7.366848 5.127890 4.802063 26 C 9.115720 9.104484 2.508685 10.478138 10.471449 27 C 8.083079 7.509223 2.482378 9.381942 8.883222 28 C 10.309383 10.096720 3.779164 11.663765 11.475750 29 C 9.405348 8.679558 3.761819 10.686182 10.041439 30 C 10.439414 9.907366 4.267072 11.758592 11.281673 31 C 11.792810 11.132539 5.705490 13.096806 12.495904 32 H 2.764084 3.831341 4.316128 3.979552 4.794498 33 H 4.122070 4.472016 3.633012 5.449173 5.724041 34 H 2.942731 4.213630 4.649270 4.232336 5.214209 35 H 4.573032 3.784617 4.058826 5.593225 4.949797 36 H 3.411230 2.946143 5.332218 4.186739 3.798866 37 H 4.591617 4.581284 4.295040 5.548306 5.534790 38 H 3.968101 2.869799 4.905271 5.021223 4.183403 39 H 3.353201 1.083702 6.545964 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325598 4.698795 7.067333 3.990319 5.210499 43 H 7.553866 8.277737 2.212282 8.899489 9.537670 44 H 5.402877 4.689224 8.110834 5.874907 5.206804 45 H 9.241445 9.497650 2.735817 10.606289 10.838648 46 H 7.310393 6.540972 2.668080 8.565025 7.904675 47 H 11.247524 11.131483 4.656820 12.610487 12.508955 48 H 9.743482 8.762297 4.632232 10.969231 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762098 8.816987 0.000000 24 C 7.901860 2.538137 9.764024 0.000000 25 C 2.088853 7.688330 5.225823 8.135789 0.000000 26 C 8.987697 3.027552 11.067963 1.400711 9.302639 27 C 8.057210 3.765476 9.706730 1.400391 7.941294 28 C 10.057453 4.409038 12.169335 2.421374 10.168854 29 C 9.232981 4.947555 10.940973 2.420740 8.935975 30 C 10.168146 5.206439 12.112117 2.792237 10.002147 31 C 11.427115 6.620809 13.389052 4.230672 11.116522 32 H 4.774398 4.233343 4.826709 5.696608 5.926567 33 H 3.249126 3.803887 6.104295 4.655702 3.886930 34 H 2.645452 4.416702 5.193217 5.935352 4.133626 35 H 6.318062 4.859676 5.718599 4.846715 6.505307 36 H 5.991690 5.799786 4.319029 6.367231 6.458166 37 H 6.878983 4.684608 5.937451 5.333838 7.534815 38 H 3.772109 5.614022 5.071901 5.602338 3.255201 39 H 4.692580 7.214048 3.374032 7.352007 4.258927 40 H 4.573311 8.508906 2.162246 9.975554 5.821596 41 H 5.656072 9.385065 2.140269 9.782902 5.322686 42 H 1.081180 6.835812 4.883541 8.238900 3.149780 43 H 7.533687 1.079755 9.785984 2.942347 8.472272 44 H 3.132769 8.540829 5.760215 8.750991 1.080327 45 H 9.139714 2.733140 11.313747 2.160953 9.677109 46 H 7.408276 4.024966 8.793176 2.145000 7.176495 47 H 10.934959 5.075458 13.165323 3.406412 11.108189 48 H 9.558134 5.889540 11.092590 3.405886 9.034318 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808071 6.145219 8.076329 7.524019 8.389056 33 H 5.762496 4.920418 6.855411 6.162411 7.026979 34 H 6.969754 6.395011 8.198102 7.714328 8.525853 35 H 6.166420 4.641399 7.104264 5.823573 6.957315 36 H 7.644617 6.332846 8.698389 7.566175 8.664110 37 H 6.465084 5.533124 7.557115 6.773182 7.691348 38 H 6.942768 5.234887 7.799470 6.320818 7.528892 39 H 8.742883 6.938955 9.627173 8.017310 9.304919 40 H 11.146995 10.216024 12.381083 11.547092 12.564310 41 H 11.163824 9.421949 12.094901 10.501542 11.793959 42 H 9.254992 8.556946 10.405209 9.788110 10.647108 43 H 2.921799 4.302912 4.252734 5.302082 5.281044 44 H 9.924000 8.412309 10.688807 9.297036 10.401711 45 H 1.084787 3.403139 2.134884 3.873732 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350955 3.339252 0.000000 34 H 9.903381 2.571708 1.783319 0.000000 35 H 8.205781 3.061775 4.243985 4.689974 0.000000 36 H 9.947366 2.508139 4.738794 4.530842 1.778305 37 H 9.003871 2.491092 4.902688 4.834320 1.775048 38 H 8.707041 4.038077 2.552161 3.501180 3.437445 39 H 10.461386 4.281574 4.512042 4.671560 3.441014 40 H 13.929016 4.518519 6.127573 4.698459 6.482422 41 H 12.944383 5.766878 6.579902 6.222661 5.499207 42 H 11.953252 4.682252 3.641797 2.538198 6.704505 43 H 6.623926 5.170866 4.620502 5.178660 5.922200 44 H 11.427150 6.866349 4.775776 5.185238 7.120086 45 H 4.588472 6.831230 5.977742 6.980222 6.623160 46 H 4.604583 5.578325 4.409379 5.890587 3.798586 47 H 2.671783 8.954799 7.755351 9.041953 8.119772 48 H 2.672732 8.058507 6.643904 8.252373 6.052182 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949080 4.793310 0.000000 39 H 3.060525 4.610972 2.410151 0.000000 40 H 5.014049 6.223893 5.995101 4.955109 0.000000 41 H 4.447173 6.218917 4.745808 2.505543 4.295545 42 H 6.216391 6.996431 4.582057 5.353144 4.200737 43 H 6.845478 5.663110 6.591546 8.268989 9.347217 44 H 7.142479 8.295389 3.773775 4.623079 6.596859 45 H 7.947863 6.665292 7.468885 9.248049 11.187229 46 H 5.510934 4.938985 4.308280 5.914405 9.450790 47 H 9.680888 8.464105 8.836020 10.687829 13.290761 48 H 7.818615 7.195848 6.408964 7.994755 11.886847 41 42 43 44 45 41 H 0.000000 42 H 6.136532 0.000000 43 H 10.426693 7.484601 0.000000 44 H 5.529343 4.165666 9.327960 0.000000 45 H 11.601998 9.284593 2.275498 10.377777 0.000000 46 H 8.398299 7.975440 4.768191 7.616678 4.293026 47 H 13.148800 11.236012 4.712166 11.638228 2.464151 48 H 10.446136 10.204577 6.321603 9.280078 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891727 0.0619751 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234067169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-63852.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= 0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000092 -0.000003080 -0.000001633 2 9 0.000000032 -0.000002346 -0.000000845 3 9 0.000000211 0.000001199 -0.000001011 4 8 -0.000000019 0.000001098 0.000000431 5 7 -0.000000008 -0.000001158 0.000002693 6 7 0.000000041 -0.000000022 -0.000001065 7 7 -0.000000382 0.000000454 0.000003091 8 7 0.000000179 -0.000001090 0.000004201 9 7 -0.000000079 0.000002657 0.000001151 10 6 0.000000246 0.000000013 -0.000000260 11 6 0.000000162 -0.000000497 -0.000001710 12 6 0.000000012 -0.000001382 0.000001143 13 6 0.000000240 0.000000354 -0.000000420 14 6 0.000000217 0.000001027 -0.000002793 15 6 0.000000143 -0.000000966 -0.000001562 16 6 -0.000000179 -0.000000925 -0.000000597 17 6 -0.000000175 0.000001849 -0.000000429 18 6 -0.000000035 -0.000001046 -0.000001047 19 6 0.000000005 -0.000000593 -0.000001081 20 6 0.000000037 0.000002116 -0.000000310 21 6 -0.000000628 -0.000001763 0.000002920 22 6 0.000000104 -0.000002735 -0.000001257 23 6 0.000000026 0.000000950 -0.000000986 24 6 0.000000066 -0.000000313 -0.000000471 25 6 -0.000000560 0.000000062 0.000004290 26 6 -0.000000023 -0.000000992 -0.000000591 27 6 -0.000000020 0.000001121 0.000000005 28 6 -0.000000026 -0.000000330 -0.000000063 29 6 -0.000000069 0.000002000 0.000000366 30 6 -0.000000067 0.000001226 0.000000330 31 6 0.000000138 0.000002036 0.000000692 32 1 0.000000097 -0.000001363 -0.000002207 33 1 -0.000000006 -0.000001331 0.000001494 34 1 -0.000000097 -0.000002513 0.000000629 35 1 0.000000164 0.000001941 -0.000002309 36 1 0.000000162 0.000001464 -0.000003005 37 1 0.000000236 0.000000668 -0.000003931 38 1 -0.000000179 0.000001522 0.000001572 39 1 0.000000069 0.000002774 0.000000124 40 1 0.000000076 -0.000001558 -0.000001344 41 1 0.000000065 0.000003301 -0.000000247 42 1 -0.000000114 -0.000003059 0.000002458 43 1 0.000000052 -0.000003626 -0.000001206 44 1 -0.000000273 0.000000954 0.000005256 45 1 0.000000049 -0.000002217 -0.000001065 46 1 -0.000000003 0.000001811 0.000000061 47 1 0.000000036 -0.000000879 -0.000000269 48 1 -0.000000015 0.000003185 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005256 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 0.000000528 RMS 0.000000106 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 93 106 DE= -2.32D-11 DEPred=-3.98D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00206 0.00277 0.00360 0.00507 0.00692 Eigenvalues --- 0.00929 0.01034 0.01259 0.01485 0.01519 Eigenvalues --- 0.01782 0.01890 0.01964 0.02091 0.02114 Eigenvalues --- 0.02146 0.02158 0.02177 0.02191 0.02199 Eigenvalues --- 0.02208 0.02216 0.02221 0.02239 0.02267 Eigenvalues --- 0.02273 0.02281 0.02304 0.02450 0.02502 Eigenvalues --- 0.02625 0.02702 0.03135 0.03636 0.04065 Eigenvalues --- 0.04364 0.04886 0.05248 0.05535 0.05611 Eigenvalues --- 0.05683 0.05778 0.05975 0.06731 0.06933 Eigenvalues --- 0.07610 0.08375 0.08623 0.09342 0.12582 Eigenvalues --- 0.14727 0.14939 0.15634 0.15967 0.15989 Eigenvalues --- 0.15999 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16046 0.16089 0.16104 0.16289 0.17457 Eigenvalues --- 0.17675 0.19472 0.21308 0.21889 0.22307 Eigenvalues --- 0.22580 0.22798 0.23482 0.24041 0.24118 Eigenvalues --- 0.24425 0.24683 0.24908 0.25044 0.25065 Eigenvalues --- 0.25505 0.25851 0.26363 0.26567 0.27872 Eigenvalues --- 0.28655 0.28789 0.29563 0.30666 0.31556 Eigenvalues --- 0.32887 0.33136 0.34040 0.34274 0.34478 Eigenvalues --- 0.34516 0.34575 0.34623 0.34909 0.35290 Eigenvalues --- 0.35392 0.35478 0.35519 0.35569 0.35641 Eigenvalues --- 0.35651 0.35746 0.35927 0.36114 0.36269 Eigenvalues --- 0.36993 0.39749 0.41679 0.42222 0.42561 Eigenvalues --- 0.43191 0.43410 0.44707 0.45785 0.46474 Eigenvalues --- 0.46753 0.47019 0.47415 0.47654 0.48052 Eigenvalues --- 0.48204 0.49061 0.49976 0.50712 0.52490 Eigenvalues --- 0.52917 0.53696 0.54919 0.56669 0.61168 Eigenvalues --- 0.63664 0.65856 1.29466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.85629519D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43072 0.56928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 -0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 -0.00000 2.64346 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.758915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570295 2.611274 2 9 0 -3.549745 -0.898606 1.750514 3 9 0 -6.946879 -0.979043 -1.466049 4 8 0 -0.786287 0.289480 -1.237567 5 7 0 -2.181887 2.002426 0.774036 6 7 0 1.563626 -1.046311 0.241181 7 7 0 -1.975595 2.737077 -0.338047 8 7 0 -3.800794 3.472934 0.762436 9 7 0 8.679458 0.813933 -1.719938 10 6 0 -1.504200 -0.187920 -0.127177 11 6 0 -0.870560 -1.549402 0.280154 12 6 0 -1.370795 0.828623 1.032150 13 6 0 -2.977452 -0.400219 -0.488846 14 6 0 -0.778641 -2.495182 -0.919888 15 6 0 0.492555 -1.364303 0.895620 16 6 0 -3.933677 -0.750491 0.461864 17 6 0 -3.426303 -0.253485 -1.801893 18 6 0 2.660454 -0.940687 1.072213 19 6 0 -5.271358 -0.950457 0.169957 20 6 0 -4.760417 -0.446067 -2.148549 21 6 0 -3.280106 2.444265 1.407465 22 6 0 2.403995 -1.186004 2.393532 23 6 0 -5.659033 -0.791079 -1.152009 24 6 0 3.964015 -0.574783 0.486993 25 6 0 -2.969837 3.607839 -0.299327 26 6 0 5.149481 -0.668246 1.227215 27 6 0 4.019603 -0.123445 -0.837507 28 6 0 6.364287 -0.310002 0.664857 29 6 0 5.230594 0.235741 -1.410060 30 6 0 6.406780 0.144763 -0.658320 31 6 0 7.665774 0.515518 -1.247025 32 1 0 -1.528070 -1.981992 1.042066 33 1 0 -0.323300 1.131712 1.105261 34 1 0 -1.695446 0.405595 1.982870 35 1 0 -0.109858 -2.072037 -1.669951 36 1 0 -1.764804 -2.646818 -1.364744 37 1 0 -0.385486 -3.463410 -0.602756 38 1 0 -1.011313 1.229676 -1.350466 39 1 0 -2.700293 0.009838 -2.562143 40 1 0 -5.980351 -1.217480 0.943282 41 1 0 -5.107037 -0.333134 -3.168524 42 1 0 -3.647022 1.993295 2.319029 43 1 0 3.081735 -1.154225 3.233490 44 1 0 -3.091949 4.364687 -1.060494 45 1 0 5.129107 -1.036109 2.247521 46 1 0 3.099796 -0.057613 -1.406861 47 1 0 7.281035 -0.385275 1.238729 48 1 0 5.272549 0.587535 -2.434790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431598 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540699 4.239916 6.293985 0.000000 5 N 4.970705 3.352690 6.050809 2.988048 0.000000 6 N 2.561569 5.333523 8.680314 3.081091 4.858765 7 N 5.886846 4.478642 6.308375 2.866064 1.348703 8 N 7.036966 4.488840 5.889320 4.818884 2.187096 9 N 9.348560 12.826934 15.730913 9.492526 11.207196 10 C 3.803958 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124664 6.347927 2.385806 3.818243 12 C 3.567364 2.871793 6.371921 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416086 2.828515 14 C 3.955599 4.166428 6.375275 2.802735 5.006691 15 C 1.746355 4.157873 7.814799 2.986792 4.301429 16 C 5.213866 1.352761 3.584477 3.725006 3.277921 17 C 6.213847 3.612619 3.610218 2.753718 3.643229 18 C 2.536359 6.247274 9.937057 4.327635 5.674424 19 C 6.522561 2.337691 2.341945 4.861526 4.316162 20 C 7.364250 4.107702 2.351698 4.143022 4.602764 21 C 5.811140 3.371228 5.781120 4.225923 1.342586 22 C 1.716544 5.995255 10.118203 5.053695 5.815425 23 C 7.468891 3.589610 1.338842 4.991852 4.858381 24 C 3.982971 7.626135 11.091682 5.127029 6.670571 25 C 7.006179 4.984596 6.182038 4.081629 2.085744 26 C 4.703887 8.717995 12.396458 6.498132 7.815805 27 C 4.970799 8.037024 11.017751 4.840158 6.750917 28 C 6.078688 9.990652 13.497241 7.423564 8.854171 29 C 6.288974 9.400549 12.238042 6.019592 7.926937 30 C 6.759037 10.296771 13.425184 7.217803 8.903245 31 C 8.193334 11.694992 14.690518 8.455088 10.162284 32 H 2.792829 2.400582 6.054753 3.302508 4.046591 33 H 3.272723 3.866328 7.412066 2.532303 2.078990 34 H 3.202504 2.278893 6.433492 3.348324 2.061013 35 H 4.394524 4.990926 6.926836 2.494248 5.183399 36 H 4.823690 3.993381 5.444780 3.097663 5.134569 37 H 3.897747 4.704107 7.068891 3.827246 5.915908 38 H 5.159529 4.537543 6.334251 0.973320 2.545760 39 H 6.413488 4.488413 4.495865 2.344380 3.920363 40 H 6.938328 2.580921 2.606896 5.831410 4.982446 41 H 8.317806 5.190555 2.588559 4.773377 5.436462 42 H 5.663625 2.948859 5.835295 4.871978 2.129250 43 H 2.453452 6.800079 11.076527 6.085740 6.612040 44 H 7.964295 5.984446 6.601546 4.685589 3.126339 45 H 4.431238 8.694159 12.634212 6.992490 8.053229 46 H 4.896682 7.408959 10.089014 3.905223 6.074228 47 H 6.782671 10.855009 14.494893 8.465755 9.770565 48 H 7.114452 9.877158 12.357469 6.183176 8.238149 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611935 10.915048 12.999583 0.000000 10 C 3.206880 2.970234 4.412212 10.356036 0.000000 11 C 2.485937 4.469584 5.834614 10.039351 1.555972 12 C 3.570971 2.425989 3.601392 10.420258 1.547643 13 C 4.644541 3.296829 4.152699 11.784451 1.531779 14 C 2.988900 5.398868 6.897973 10.052162 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509677 4.078857 4.236191 12.895691 2.562384 17 C 5.449965 3.631923 4.538968 12.153006 2.550188 18 C 1.380146 6.083399 7.830948 6.863178 4.398811 19 C 6.836027 4.971723 4.698934 14.188377 3.855027 20 C 6.787092 4.600604 4.975266 13.505612 3.841294 21 C 6.083262 2.198704 1.321112 12.468753 3.526665 22 C 2.314811 6.483279 7.928782 7.765425 4.756483 23 C 7.360226 5.165088 5.029906 14.439215 4.321658 24 C 2.458583 6.850408 8.760830 5.388365 5.516180 25 C 6.519628 1.322211 1.355001 12.063587 4.072533 26 C 3.738121 8.050651 9.872832 4.831491 6.807096 27 C 2.836736 6.661415 8.755134 4.834419 5.569661 28 C 4.875243 8.935555 10.846612 3.508631 7.909191 29 C 4.221008 7.702925 9.836927 3.510697 6.868968 30 C 5.067929 8.779914 10.830044 2.596129 7.935767 31 C 6.472270 9.935672 12.011096 1.157693 9.264842 32 H 3.327987 4.937065 5.916053 10.937984 2.141586 33 H 3.008473 2.718532 4.206164 9.440995 2.157512 34 H 3.970272 3.301659 3.915421 11.023436 2.200257 35 H 2.739542 5.327525 7.091277 9.251130 2.806107 36 H 4.027290 5.484967 6.791282 11.008432 2.765079 37 H 3.217706 6.406603 7.851174 10.085483 3.493784 38 H 3.787317 2.055989 4.156652 9.706719 1.936221 39 H 5.211053 3.592996 4.925136 11.439170 2.720075 40 H 7.578512 5.772209 5.175245 15.037599 4.716122 41 H 7.525454 5.219552 5.625377 13.909766 4.717130 42 H 6.380244 3.225977 2.153127 13.024832 3.915777 43 H 3.357114 7.312640 8.653665 7.729463 5.767028 44 H 7.255869 2.101734 2.149595 12.312950 4.911035 45 H 4.091230 8.449787 10.113362 5.636344 7.096434 46 H 2.460362 5.891711 8.049146 5.655992 4.780308 47 H 5.841304 9.895479 11.743916 3.485312 8.892974 48 H 4.856581 7.845538 10.043572 3.488452 7.200745 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880910 3.858387 2.488151 0.000000 16 C 3.170798 3.063852 1.393164 3.861015 4.489592 17 C 3.542053 3.664407 1.395382 3.579560 4.885483 18 C 3.669599 4.402616 5.874946 4.267587 2.215947 19 C 4.442735 4.372974 2.449243 4.874264 5.824135 20 C 4.716665 4.819878 2.436325 4.643600 6.140345 21 C 4.798554 2.529156 3.432009 6.006000 5.385179 22 C 3.914222 4.490113 6.155122 4.777224 2.434981 23 C 5.055257 5.077694 2.789881 5.174561 6.508718 24 C 4.936171 5.543189 7.011897 5.306602 3.583483 25 C 5.598205 3.471860 4.012544 6.514085 6.175618 26 C 6.157455 6.692732 8.310459 6.564326 4.720318 27 C 5.214999 5.784327 7.011201 5.353042 4.121107 28 C 7.350315 7.827059 9.413143 7.635957 5.970095 29 C 6.577814 7.063585 8.284026 6.618845 5.506842 30 C 7.530645 7.988493 9.401571 7.659504 6.298418 31 C 8.914324 9.324819 10.709419 8.971035 7.718790 32 H 1.095429 2.815030 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178866 2.634324 34 H 2.720605 1.090055 2.898665 4.204883 3.016952 35 H 2.157481 4.159945 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225214 2.442730 2.695301 3.756874 3.746365 39 H 3.722607 3.918791 2.131554 3.558774 4.902924 40 H 5.163320 5.044051 3.425831 5.671130 6.474747 41 H 5.596465 5.740632 3.423493 5.335338 6.995427 42 H 4.941301 2.862469 3.749853 6.234149 5.516852 43 H 4.949646 5.348140 7.151087 5.826767 3.494799 44 H 6.458200 4.454804 4.800439 7.240784 7.035366 45 H 6.334826 6.870450 8.579532 6.860238 4.840761 46 H 4.564557 5.169175 6.155734 4.606642 3.715718 47 H 8.289907 8.739014 10.402946 8.606376 6.867290 48 H 7.048065 7.497454 8.533749 6.958087 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104769 2.427126 0.000000 21 C 3.395258 4.195141 6.845477 4.125609 4.815659 22 C 6.639811 7.243174 1.368150 7.994424 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743322 1.475005 9.248446 9.114733 25 C 4.528072 4.168441 7.366844 5.127894 4.802078 26 C 9.115716 9.104482 2.508685 10.478135 10.471448 27 C 8.083081 7.509226 2.482378 9.381945 8.883224 28 C 10.309379 10.096718 3.779164 11.663762 11.475749 29 C 9.405350 8.679559 3.761819 10.686183 10.041440 30 C 10.439413 9.907366 4.267072 11.758591 11.281673 31 C 11.792808 11.132539 5.705491 13.096805 12.495904 32 H 2.764086 3.831336 4.316128 3.979553 4.794493 33 H 4.122071 4.472019 3.633004 5.449174 5.724044 34 H 2.942732 4.213631 4.649262 4.232337 5.214211 35 H 4.573041 3.784620 4.058824 5.593235 4.949801 36 H 3.411240 2.946136 5.332218 4.186749 3.798862 37 H 4.591623 4.581279 4.295044 5.548311 5.534786 38 H 3.968099 2.869797 4.905275 5.021220 4.183399 39 H 3.353201 1.083702 6.545964 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325597 4.698802 7.067323 3.990320 5.210507 43 H 7.553867 8.277740 2.212282 8.899489 9.537671 44 H 5.402881 4.689241 8.110831 5.874912 5.206822 45 H 9.241439 9.497648 2.735819 10.606285 10.838647 46 H 7.310400 6.540977 2.668080 8.565030 7.904678 47 H 11.247517 11.131480 4.656820 12.610482 12.508953 48 H 9.743485 8.762300 4.632232 10.969234 10.090128 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762106 8.816987 0.000000 24 C 7.901849 2.538138 9.764024 0.000000 25 C 2.088854 7.688335 5.225833 8.135781 0.000000 26 C 8.987666 3.027550 11.067961 1.400711 9.302610 27 C 8.057219 3.765479 9.706732 1.400391 7.941309 28 C 10.057424 4.409037 12.169333 2.421374 10.168825 29 C 9.232986 4.947558 10.940975 2.420740 8.935986 30 C 10.168134 5.206441 12.112117 2.792237 10.002136 31 C 11.427102 6.620812 13.389052 4.230673 11.116511 32 H 4.774400 4.233343 4.826707 5.696608 5.926571 33 H 3.249127 3.803891 6.104297 4.655690 3.886931 34 H 2.645452 4.416700 5.193219 5.935342 4.133626 35 H 6.318065 4.859671 5.718607 4.846712 6.505312 36 H 5.991695 5.799784 4.319033 6.367231 6.458170 37 H 6.878985 4.684604 5.937452 5.333843 7.534819 38 H 3.772112 5.614033 5.071897 5.602341 3.255206 39 H 4.692590 7.214049 3.374032 7.352007 4.258944 40 H 4.573310 8.508906 2.162246 9.975554 5.821596 41 H 5.656085 9.385065 2.140269 9.782902 5.322705 42 H 1.081180 6.835810 4.883547 8.238887 3.149780 43 H 7.533692 1.079755 9.785985 2.942349 8.472283 44 H 3.132769 8.540836 5.760227 8.750984 1.080326 45 H 9.139670 2.733135 11.313745 2.160954 9.677065 46 H 7.408304 4.024971 8.793180 2.145000 7.176532 47 H 10.934919 5.075456 13.165321 3.406412 11.108148 48 H 9.558153 5.889545 11.092592 3.405886 9.034344 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808075 6.145215 8.076332 7.524015 8.389055 33 H 5.762469 4.920424 6.855386 6.162414 7.026967 34 H 6.969732 6.395013 8.198081 7.714327 8.525842 35 H 6.166429 4.641382 7.104270 5.823557 6.957311 36 H 7.644628 6.332831 8.698397 7.566161 8.664107 37 H 6.465106 5.533108 7.557133 6.773169 7.691351 38 H 6.942761 5.234900 7.799463 6.320828 7.528892 39 H 8.742881 6.938957 9.627172 8.017312 9.304919 40 H 11.146992 10.216027 12.381080 11.547093 12.564309 41 H 11.163824 9.421951 12.094900 10.501544 11.793960 42 H 9.254962 8.556953 10.405180 9.788113 10.647094 43 H 2.921795 4.302920 4.252733 5.302090 5.281049 44 H 9.923971 8.412326 10.688777 9.297049 10.401700 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350943 3.339254 0.000000 34 H 9.903370 2.571711 1.783319 0.000000 35 H 8.205776 3.061776 4.243980 4.689973 0.000000 36 H 9.947363 2.508141 4.738792 4.530844 1.778305 37 H 9.003874 2.491091 4.902686 4.834320 1.775048 38 H 8.707041 4.038076 2.552167 3.501182 3.437441 39 H 10.461385 4.281567 4.512045 4.671561 3.441011 40 H 13.929015 4.518523 6.127574 4.698460 6.482433 41 H 12.944383 5.766872 6.579905 6.222663 5.499209 42 H 11.953239 4.682254 3.641797 2.538197 6.704507 43 H 6.623932 5.170864 4.620511 5.178662 5.922193 44 H 11.427139 6.866354 4.775777 5.185239 7.120092 45 H 4.588472 6.831239 5.977705 6.980192 6.623179 46 H 4.604583 5.578317 4.409403 5.890601 3.798552 47 H 2.671783 8.954803 7.755319 9.041926 8.119784 48 H 2.672732 8.058500 6.643916 8.252380 6.052158 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793306 0.000000 39 H 3.060510 4.610963 2.410149 0.000000 40 H 5.014063 6.223901 5.995097 4.955109 0.000000 41 H 4.447165 6.218909 4.745805 2.505543 4.295544 42 H 6.216395 6.996432 4.582059 5.353152 4.200736 43 H 6.845474 5.663103 6.591561 8.268993 9.347216 44 H 7.142484 8.295394 3.773780 4.623100 6.596861 45 H 7.947884 6.665329 7.468873 9.248047 11.187225 46 H 5.510906 4.938950 4.308307 5.914410 9.450795 47 H 9.680901 8.464132 8.836008 10.687827 13.290757 48 H 7.818592 7.195823 6.408981 7.994758 11.886851 41 42 43 44 45 41 H 0.000000 42 H 6.136542 0.000000 43 H 10.426694 7.484603 0.000000 44 H 5.529365 4.165666 9.327972 0.000000 45 H 11.601998 9.284549 2.275483 10.377733 0.000000 46 H 8.398301 7.975464 4.768201 7.616719 4.293026 47 H 13.148799 11.235972 4.712162 11.638186 2.464150 48 H 10.446138 10.204592 6.321613 9.280108 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229974930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2303 1776. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000003068 -0.000001744 2 9 0.000000101 -0.000002341 -0.000001052 3 9 0.000000040 0.000001188 -0.000001086 4 8 0.000000066 0.000001573 0.000000464 5 7 -0.000000322 -0.000001111 0.000002195 6 7 0.000000080 -0.000000207 -0.000001133 7 7 -0.000000081 0.000000070 0.000003143 8 7 -0.000000603 -0.000001486 0.000004064 9 7 -0.000000026 0.000002658 0.000001131 10 6 -0.000000092 0.000000033 -0.000000021 11 6 0.000000090 -0.000000382 -0.000001665 12 6 -0.000000138 -0.000001367 0.000001013 13 6 -0.000000035 0.000000358 -0.000000236 14 6 0.000000181 0.000000962 -0.000002812 15 6 0.000000098 -0.000001095 -0.000001394 16 6 0.000000053 -0.000000847 -0.000000738 17 6 0.000000009 0.000001843 -0.000000259 18 6 0.000000072 -0.000001134 -0.000000963 19 6 0.000000087 -0.000000615 -0.000001017 20 6 0.000000013 0.000002159 -0.000000465 21 6 0.000000009 -0.000001767 0.000003277 22 6 0.000000033 -0.000002595 -0.000001219 23 6 0.000000085 0.000000885 -0.000000803 24 6 0.000000005 -0.000000288 -0.000000556 25 6 0.000000033 0.000000216 0.000004552 26 6 0.000000071 -0.000001106 -0.000000595 27 6 0.000000024 0.000001293 -0.000000033 28 6 0.000000045 -0.000000314 -0.000000221 29 6 -0.000000002 0.000002023 0.000000443 30 6 -0.000000014 0.000001233 0.000000336 31 6 -0.000000124 0.000001965 0.000000795 32 1 0.000000118 -0.000001346 -0.000002204 33 1 -0.000000165 -0.000001316 0.000001405 34 1 -0.000000035 -0.000002490 0.000000583 35 1 0.000000153 0.000001919 -0.000002290 36 1 0.000000199 0.000001452 -0.000002981 37 1 0.000000247 0.000000662 -0.000003928 38 1 -0.000000050 0.000001530 0.000001559 39 1 -0.000000023 0.000002774 0.000000112 40 1 0.000000090 -0.000001572 -0.000001343 41 1 0.000000033 0.000003321 -0.000000311 42 1 -0.000000184 -0.000002970 0.000002433 43 1 0.000000065 -0.000003558 -0.000001197 44 1 -0.000000348 0.000000989 0.000005168 45 1 0.000000059 -0.000002275 -0.000001071 46 1 0.000000020 0.000001862 0.000000078 47 1 0.000000012 -0.000000940 -0.000000280 48 1 -0.000000043 0.000003224 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000061 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= -1.96D-11 DEPred=-4.76D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00292 0.00367 0.00550 0.00676 Eigenvalues --- 0.00919 0.01028 0.01283 0.01480 0.01519 Eigenvalues --- 0.01772 0.01885 0.01964 0.02089 0.02112 Eigenvalues --- 0.02148 0.02159 0.02183 0.02192 0.02199 Eigenvalues --- 0.02207 0.02215 0.02220 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02440 0.02489 Eigenvalues --- 0.02580 0.02669 0.03078 0.03532 0.04063 Eigenvalues --- 0.04328 0.04886 0.05199 0.05521 0.05600 Eigenvalues --- 0.05664 0.05762 0.05965 0.06627 0.06942 Eigenvalues --- 0.07657 0.08345 0.08447 0.09325 0.12567 Eigenvalues --- 0.14597 0.14832 0.15773 0.15952 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16070 0.16091 0.16116 0.16278 0.17384 Eigenvalues --- 0.17751 0.19346 0.21273 0.21863 0.22291 Eigenvalues --- 0.22543 0.22724 0.23494 0.24073 0.24147 Eigenvalues --- 0.24414 0.24809 0.24902 0.25048 0.25151 Eigenvalues --- 0.25462 0.25915 0.26328 0.26393 0.27749 Eigenvalues --- 0.28606 0.28889 0.29583 0.30777 0.31580 Eigenvalues --- 0.32611 0.33109 0.33958 0.34239 0.34514 Eigenvalues --- 0.34567 0.34579 0.34707 0.34924 0.35250 Eigenvalues --- 0.35449 0.35478 0.35523 0.35578 0.35636 Eigenvalues --- 0.35659 0.35736 0.35935 0.36154 0.36315 Eigenvalues --- 0.36932 0.39823 0.40897 0.42230 0.42591 Eigenvalues --- 0.43140 0.43427 0.44648 0.45840 0.46493 Eigenvalues --- 0.46751 0.46987 0.47435 0.47635 0.48045 Eigenvalues --- 0.48095 0.49359 0.50017 0.51178 0.52476 Eigenvalues --- 0.52979 0.53893 0.55142 0.56689 0.61473 Eigenvalues --- 0.63756 0.66143 1.29676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.89451564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88308 0.11692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 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0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11838 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 -0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 -0.00000 0.00000 -0.00000 3.12287 D112 -0.01173 0.00000 -0.00000 0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 0.00000 -0.00174 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 0.000007 0.000004 NO Predicted change in Energy=-5.893562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570296 2.611271 2 9 0 -3.549736 -0.898613 1.750514 3 9 0 -6.946883 -0.979039 -1.466037 4 8 0 -0.786286 0.289479 -1.237572 5 7 0 -2.181885 2.002424 0.774030 6 7 0 1.563626 -1.046315 0.241179 7 7 0 -1.975598 2.737070 -0.338058 8 7 0 -3.800791 3.472933 0.762431 9 7 0 8.679459 0.813941 -1.719928 10 6 0 -1.504199 -0.187922 -0.127181 11 6 0 -0.870561 -1.549404 0.280151 12 6 0 -1.370792 0.828622 1.032145 13 6 0 -2.977452 -0.400218 -0.488847 14 6 0 -0.778643 -2.495185 -0.919890 15 6 0 0.492555 -1.364307 0.895617 16 6 0 -3.933673 -0.750493 0.461866 17 6 0 -3.426308 -0.253481 -1.801892 18 6 0 2.660453 -0.940690 1.072212 19 6 0 -5.271356 -0.950459 0.169963 20 6 0 -4.760423 -0.446061 -2.148543 21 6 0 -3.280098 2.444268 1.407464 22 6 0 2.403993 -1.186004 2.393531 23 6 0 -5.659036 -0.791076 -1.152001 24 6 0 3.964015 -0.574784 0.486994 25 6 0 -2.969838 3.607834 -0.299335 26 6 0 5.149480 -0.668250 1.227216 27 6 0 4.019603 -0.123441 -0.837505 28 6 0 6.364287 -0.310004 0.664860 29 6 0 5.230595 0.235747 -1.410055 30 6 0 6.406781 0.144766 -0.658315 31 6 0 7.665775 0.515524 -1.247018 32 1 0 -1.528071 -1.981993 1.042063 33 1 0 -0.323297 1.131711 1.105253 34 1 0 -1.695441 0.405595 1.982866 35 1 0 -0.109859 -2.072042 -1.669953 36 1 0 -1.764806 -2.646819 -1.364746 37 1 0 -0.385490 -3.463414 -0.602757 38 1 0 -1.011311 1.229675 -1.350469 39 1 0 -2.700300 0.009845 -2.562144 40 1 0 -5.980346 -1.217484 0.943290 41 1 0 -5.107047 -0.333124 -3.168517 42 1 0 -3.647009 1.993304 2.319032 43 1 0 3.081731 -1.154222 3.233490 44 1 0 -3.091954 4.364677 -1.060507 45 1 0 5.129106 -1.036118 2.247520 46 1 0 3.099797 -0.057607 -1.406859 47 1 0 7.281034 -0.385279 1.238733 48 1 0 5.272551 0.587545 -2.434784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725991 4.679025 0.000000 4 O 4.540700 4.239914 6.293988 0.000000 5 N 4.970703 3.352693 6.050804 2.988046 0.000000 6 N 2.561569 5.333515 8.680315 3.081094 4.858765 7 N 5.886846 4.478642 6.308366 2.866058 1.348703 8 N 7.036962 4.488847 5.889314 4.818883 2.187096 9 N 9.348560 12.826926 15.730918 9.492526 11.207190 10 C 3.803957 2.866189 5.660496 1.405802 2.463545 11 C 2.836441 3.124656 6.347927 2.385807 3.818242 12 C 3.567362 2.871793 6.371919 2.404982 1.449933 13 C 4.983805 2.364454 4.128718 2.416087 2.828511 14 C 3.955599 4.166421 6.375277 2.802737 5.006689 15 C 1.746355 4.157864 7.814798 2.986794 4.301428 16 C 5.213859 1.352761 3.584477 3.725007 3.277920 17 C 6.213848 3.612619 3.610218 2.753721 3.643223 18 C 2.536359 6.247265 9.937056 4.327636 5.674422 19 C 6.522554 2.337692 2.341945 4.861528 4.316161 20 C 7.364249 4.107702 2.351698 4.143025 4.602757 21 C 5.811136 3.371238 5.781120 4.225924 1.342586 22 C 1.716544 5.995244 10.118200 5.053695 5.815422 23 C 7.468886 3.589610 1.338842 4.991855 4.858376 24 C 3.982971 7.626126 11.091683 5.127030 6.670567 25 C 7.006178 4.984599 6.182029 4.081626 2.085743 26 C 4.703887 8.717985 12.396459 6.498134 7.815803 27 C 4.970799 8.037016 11.017755 4.840158 6.750911 28 C 6.078688 9.990643 13.497243 7.423565 8.854168 29 C 6.288974 9.400542 12.238047 6.019593 7.926931 30 C 6.759037 10.296763 13.425188 7.217804 8.903240 31 C 8.193334 11.694984 14.690522 8.455088 10.162278 32 H 2.792828 2.400572 6.054751 3.302509 4.046590 33 H 3.272725 3.866327 7.412064 2.532300 2.078989 34 H 3.202499 2.278894 6.433490 3.348323 2.061013 35 H 4.394524 4.990920 6.926841 2.494251 5.183398 36 H 4.823691 3.993375 5.444784 3.097664 5.134567 37 H 3.897748 4.704098 7.068892 3.827248 5.915907 38 H 5.159528 4.537544 6.334255 0.973320 2.545757 39 H 6.413492 4.488413 4.495865 2.344384 3.920355 40 H 6.938318 2.580921 2.606896 5.831411 4.982446 41 H 8.317807 5.190555 2.588559 4.773380 5.436454 42 H 5.663619 2.948874 5.835302 4.871980 2.129250 43 H 2.453452 6.800067 11.076522 6.085739 6.612035 44 H 7.964294 5.984448 6.601532 4.685584 3.126338 45 H 4.431238 8.694149 12.634210 6.992492 8.053229 46 H 4.896683 7.408953 10.089019 3.905223 6.074221 47 H 6.782670 10.854999 14.494894 8.465757 9.770563 48 H 7.114452 9.877152 12.357476 6.183176 8.238142 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033653 2.254751 0.000000 9 N 7.611936 10.915046 12.999576 0.000000 10 C 3.206880 2.970230 4.412210 10.356035 0.000000 11 C 2.485937 4.469580 5.834613 10.039352 1.555972 12 C 3.570970 2.425989 3.601391 10.420252 1.547642 13 C 4.644542 3.296821 4.152696 11.784452 1.531779 14 C 2.988901 5.398863 6.897972 10.052167 2.545247 15 C 1.294837 4.943180 6.469115 8.866298 2.533184 16 C 5.509675 4.078852 4.236192 12.895689 2.562383 17 C 5.449970 3.631909 4.538959 12.153012 2.550189 18 C 1.380146 6.083399 7.830945 6.863178 4.398810 19 C 6.836025 4.971717 4.698933 14.188376 3.855026 20 C 6.787097 4.600590 4.975256 13.505619 3.841294 21 C 6.083261 2.198705 1.321112 12.468743 3.526667 22 C 2.314811 6.483279 7.928778 7.765424 4.756482 23 C 7.360228 5.165078 5.029900 14.439219 4.321657 24 C 2.458583 6.850408 8.760826 5.388365 5.516179 25 C 6.519629 1.322211 1.355001 12.063583 4.072530 26 C 3.738121 8.050653 9.872829 4.831491 6.807095 27 C 2.836737 6.661412 8.755128 4.834419 5.569660 28 C 4.875244 8.935557 10.846609 3.508631 7.909191 29 C 4.221009 7.702922 9.836920 3.510697 6.868967 30 C 5.067929 8.779913 10.830038 2.596129 7.935766 31 C 6.472270 9.935670 12.011089 1.157693 9.264841 32 H 3.327987 4.937061 5.916051 10.937985 2.141586 33 H 3.008472 2.718533 4.206163 9.440987 2.157511 34 H 3.970269 3.301659 3.915421 11.023428 2.200258 35 H 2.739543 5.327521 7.091277 9.251136 2.806108 36 H 4.027291 5.484960 6.791280 11.008437 2.765079 37 H 3.217708 6.406598 7.851173 10.085492 3.493784 38 H 3.787318 2.055982 4.156651 9.706717 1.936222 39 H 5.211062 3.592981 4.925125 11.439179 2.720077 40 H 7.578508 5.772206 5.175247 15.037596 4.716121 41 H 7.525460 5.219536 5.625365 13.909777 4.717131 42 H 6.380242 3.225978 2.153127 13.024819 3.915781 43 H 3.357114 7.312639 8.653658 7.729461 5.767027 44 H 7.255870 2.101734 2.149595 12.312950 4.911030 45 H 4.091229 8.449792 10.113361 5.636344 7.096434 46 H 2.460364 5.891705 8.049139 5.655991 4.780307 47 H 5.841304 9.895482 11.743913 3.485312 8.892974 48 H 4.856583 7.845532 10.043564 3.488452 7.200744 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880909 3.858388 2.488151 0.000000 16 C 3.170794 3.063851 1.393164 3.861013 4.489588 17 C 3.542057 3.664405 1.395382 3.579567 4.885487 18 C 3.669599 4.402614 5.874946 4.267588 2.215947 19 C 4.442733 4.372972 2.449243 4.874262 5.824132 20 C 4.716668 4.819875 2.436325 4.643606 6.140348 21 C 4.798555 2.529156 3.432011 6.006002 5.385178 22 C 3.914222 4.490110 6.155121 4.777226 2.434981 23 C 5.055256 5.077692 2.789881 5.174563 6.508718 24 C 4.936171 5.543185 7.011897 5.306605 3.583483 25 C 5.598203 3.471859 4.012537 6.514082 6.175618 26 C 6.157455 6.692729 8.310459 6.564327 4.720318 27 C 5.215000 5.784321 7.011202 5.353048 4.121108 28 C 7.350315 7.827056 9.413143 7.635960 5.970095 29 C 6.577816 7.063579 8.284027 6.618851 5.506843 30 C 7.530646 7.988488 9.401572 7.659509 6.298418 31 C 8.914325 9.324813 10.709420 8.971040 7.718790 32 H 1.095429 2.815030 2.635603 2.162006 2.117997 33 H 2.858089 1.092910 3.454345 4.178866 2.634325 34 H 2.720604 1.090055 2.898664 4.204883 3.016950 35 H 2.157481 4.159945 3.523222 1.090374 2.728726 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162926 4.697371 4.014275 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756876 3.746366 39 H 3.722612 3.918789 2.131554 3.558783 4.902930 40 H 5.163316 5.044050 3.425830 5.671127 6.474741 41 H 5.596469 5.740629 3.423493 5.335346 6.995432 42 H 4.941304 2.862469 3.749860 6.234155 5.516852 43 H 4.949646 5.348135 7.151085 5.826769 3.494799 44 H 6.458197 4.454803 4.800430 7.240779 7.035366 45 H 6.334825 6.870448 8.579531 6.860238 4.840760 46 H 4.564559 5.169169 6.155735 4.606649 3.715719 47 H 8.289907 8.739011 10.402946 8.606378 6.867290 48 H 7.048066 7.497447 8.533750 6.958094 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395264 4.195140 6.845472 4.125613 4.815657 22 C 6.639805 7.243175 1.368150 7.994417 8.515093 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743327 1.475005 9.248443 9.114738 25 C 4.528070 4.168428 7.366844 5.127890 4.802065 26 C 9.115711 9.104487 2.508685 10.478132 10.471452 27 C 8.083079 7.509231 2.482378 9.381944 8.883230 28 C 10.309375 10.096723 3.779164 11.663759 11.475754 29 C 9.405348 8.679565 3.761819 10.686183 10.041448 30 C 10.439410 9.907371 4.267072 11.758590 11.281680 31 C 11.792806 11.132545 5.705491 13.096804 12.495911 32 H 2.764081 3.831337 4.316128 3.979548 4.794493 33 H 4.122069 4.472016 3.633002 5.449173 5.724041 34 H 2.942731 4.213630 4.649256 4.232336 5.214210 35 H 4.573040 3.784628 4.058825 5.593236 4.949809 36 H 3.411239 2.946142 5.332220 4.186748 3.798868 37 H 4.591619 4.581285 4.295047 5.548308 5.534791 38 H 3.968101 2.869799 4.905275 5.021223 4.183403 39 H 3.353201 1.083702 6.545971 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082591 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325608 4.698806 7.067317 3.990331 5.210511 43 H 7.553860 8.277740 2.212282 8.899482 9.537671 44 H 5.402876 4.689224 8.110832 5.874905 5.206804 45 H 9.241435 9.497651 2.735818 10.606281 10.838650 46 H 7.310398 6.540984 2.668080 8.565030 7.904685 47 H 11.247514 11.131485 4.656820 12.610479 12.508958 48 H 9.743484 8.762307 4.632232 10.969236 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816164 0.000000 23 C 4.762107 8.816984 0.000000 24 C 7.901843 2.538138 9.764025 0.000000 25 C 2.088853 7.688333 5.225824 8.135780 0.000000 26 C 8.987661 3.027550 11.067962 1.400712 9.302611 27 C 8.057212 3.765479 9.706735 1.400391 7.941305 28 C 10.057417 4.409037 12.169335 2.421374 10.168825 29 C 9.232978 4.947558 10.940979 2.420740 8.935982 30 C 10.168125 5.206441 12.112120 2.792237 10.002134 31 C 11.427093 6.620811 13.389056 4.230673 11.116507 32 H 4.774401 4.233342 4.826704 5.696608 5.926568 33 H 3.249124 3.803890 6.104295 4.655686 3.886930 34 H 2.645452 4.416694 5.193217 5.935336 4.133626 35 H 6.318067 4.859673 5.718611 4.846715 6.505311 36 H 5.991697 5.799786 4.319036 6.367233 6.458165 37 H 6.878986 4.684608 5.937453 5.333847 7.534816 38 H 3.772111 5.614031 5.071900 5.602339 3.255203 39 H 4.692587 7.214054 3.374032 7.352015 4.258930 40 H 4.573317 8.508897 2.162246 9.975549 5.821595 41 H 5.656081 9.385068 2.140269 9.782909 5.322689 42 H 1.081180 6.835801 4.883554 8.238879 3.149780 43 H 7.533683 1.079755 9.785981 2.942348 8.472279 44 H 3.132769 8.540835 5.760214 8.750985 1.080327 45 H 9.139666 2.733135 11.313744 2.160954 9.677068 46 H 7.408296 4.024971 8.793184 2.145000 7.176526 47 H 10.934913 5.075456 13.165322 3.406412 11.108149 48 H 9.558143 5.889544 11.092597 3.405886 9.034338 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808075 6.145216 8.076332 7.524016 8.389056 33 H 5.762467 4.920417 6.855382 6.162406 7.026961 34 H 6.969726 6.395006 8.198075 7.714320 8.525835 35 H 6.166431 4.641388 7.104273 5.823563 6.957316 36 H 7.644629 6.332836 8.698400 7.566167 8.664111 37 H 6.465109 5.533116 7.557138 6.773177 7.691358 38 H 6.942760 5.234898 7.799462 6.320825 7.528890 39 H 8.742889 6.938966 9.627180 8.017321 9.304928 40 H 11.146986 10.216024 12.381074 11.547091 12.564305 41 H 11.163831 9.421960 12.094908 10.501554 11.793969 42 H 9.254953 8.556944 10.405170 9.788103 10.647083 43 H 2.921795 4.302918 4.252732 5.302088 5.281048 44 H 9.923974 8.412323 10.688780 9.297046 10.401700 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392999 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350936 3.339256 0.000000 34 H 9.903362 2.571711 1.783319 0.000000 35 H 8.205782 3.061775 4.243980 4.689973 0.000000 36 H 9.947368 2.508141 4.738791 4.530845 1.778305 37 H 9.003881 2.491090 4.902687 4.834319 1.775048 38 H 8.707039 4.038077 2.552162 3.501180 3.437445 39 H 10.461395 4.281571 4.512043 4.671561 3.441023 40 H 13.929012 4.518516 6.127573 4.698459 6.482432 41 H 12.944394 5.766873 6.579902 6.222661 5.499219 42 H 11.953226 4.682258 3.641794 2.538198 6.704512 43 H 6.623930 5.170864 4.620509 5.178654 5.922196 44 H 11.427139 6.866349 4.775777 5.185238 7.120089 45 H 4.588472 6.831238 5.977705 6.980187 6.623179 46 H 4.604583 5.578319 4.409394 5.890594 3.798560 47 H 2.671783 8.954803 7.755316 9.041920 8.119786 48 H 2.672732 8.058502 6.643906 8.252372 6.052166 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793309 0.000000 39 H 3.060519 4.610972 2.410151 0.000000 40 H 5.014061 6.223895 5.995100 4.955109 0.000000 41 H 4.447173 6.218918 4.745808 2.505543 4.295545 42 H 6.216402 6.996437 4.582060 5.353154 4.200749 43 H 6.845476 5.663107 6.591558 8.268997 9.347206 44 H 7.142476 8.295389 3.773776 4.623080 6.596857 45 H 7.947884 6.665330 7.468873 9.248054 11.187217 46 H 5.510912 4.938960 4.308304 5.914419 9.450794 47 H 9.680903 8.464135 8.836007 10.687835 13.290750 48 H 7.818599 7.195833 6.408977 7.994768 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136544 0.000000 43 H 10.426696 7.484591 0.000000 44 H 5.529343 4.165666 9.327971 0.000000 45 H 11.602004 9.284541 2.275484 10.377738 0.000000 46 H 8.398311 7.975456 4.768200 7.616714 4.293026 47 H 13.148807 11.235961 4.712162 11.638190 2.464150 48 H 10.446150 10.204581 6.321611 9.280103 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891725 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234262712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1308 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000142 -0.000003041 -0.000001685 2 9 -0.000000018 -0.000002318 -0.000000916 3 9 0.000000122 0.000001185 -0.000001064 4 8 -0.000000049 0.000001154 0.000000448 5 7 -0.000000054 -0.000001074 0.000002624 6 7 0.000000008 -0.000000159 -0.000001116 7 7 -0.000000311 0.000000464 0.000003568 8 7 -0.000000029 -0.000000996 0.000004307 9 7 -0.000000049 0.000002629 0.000001117 10 6 0.000000090 0.000000073 -0.000000180 11 6 0.000000146 -0.000000473 -0.000001711 12 6 -0.000000005 -0.000001281 0.000001161 13 6 0.000000091 0.000000293 -0.000000399 14 6 0.000000203 0.000001038 -0.000002796 15 6 0.000000016 -0.000000948 -0.000001548 16 6 0.000000030 -0.000000879 -0.000000793 17 6 0.000000011 0.000001823 -0.000000180 18 6 0.000000108 -0.000001057 -0.000000928 19 6 0.000000082 -0.000000595 -0.000001006 20 6 0.000000075 0.000002123 -0.000000411 21 6 -0.000000423 -0.000002059 0.000002760 22 6 0.000000025 -0.000002664 -0.000001252 23 6 -0.000000011 0.000000908 -0.000000870 24 6 0.000000042 -0.000000309 -0.000000509 25 6 -0.000000442 0.000000010 0.000004029 26 6 0.000000035 -0.000001055 -0.000000617 27 6 0.000000040 0.000001243 0.000000002 28 6 0.000000049 -0.000000270 -0.000000340 29 6 0.000000101 0.000002014 0.000000469 30 6 0.000000024 0.000001225 0.000000319 31 6 -0.000000194 0.000001968 0.000000866 32 1 0.000000136 -0.000001360 -0.000002218 33 1 -0.000000053 -0.000001379 0.000001498 34 1 -0.000000067 -0.000002458 0.000000577 35 1 0.000000154 0.000001932 -0.000002318 36 1 0.000000185 0.000001451 -0.000003004 37 1 0.000000249 0.000000653 -0.000003939 38 1 -0.000000147 0.000001463 0.000001535 39 1 0.000000039 0.000002790 0.000000113 40 1 0.000000062 -0.000001560 -0.000001354 41 1 0.000000040 0.000003301 -0.000000286 42 1 -0.000000157 -0.000003068 0.000002411 43 1 0.000000058 -0.000003605 -0.000001216 44 1 -0.000000302 0.000001015 0.000005246 45 1 0.000000039 -0.000002265 -0.000001050 46 1 -0.000000028 0.000001844 0.000000074 47 1 -0.000000023 -0.000000922 -0.000000294 48 1 -0.000000037 0.000003194 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005246 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000067 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= 3.14D-11 DEPred=-5.89D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00285 0.00368 0.00562 0.00681 Eigenvalues --- 0.00912 0.01062 0.01267 0.01481 0.01517 Eigenvalues --- 0.01778 0.01880 0.01962 0.02091 0.02113 Eigenvalues --- 0.02147 0.02159 0.02179 0.02191 0.02199 Eigenvalues --- 0.02208 0.02216 0.02222 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02307 0.02445 0.02503 Eigenvalues --- 0.02594 0.02671 0.03095 0.03510 0.04059 Eigenvalues --- 0.04374 0.04886 0.05211 0.05527 0.05599 Eigenvalues --- 0.05665 0.05766 0.05978 0.06667 0.06937 Eigenvalues --- 0.07670 0.08366 0.08433 0.09315 0.12605 Eigenvalues --- 0.14596 0.14906 0.15748 0.15956 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16070 0.16089 0.16120 0.16267 0.17353 Eigenvalues --- 0.17745 0.19427 0.21289 0.21848 0.22299 Eigenvalues --- 0.22573 0.22723 0.23487 0.24080 0.24134 Eigenvalues --- 0.24374 0.24803 0.24907 0.25047 0.25123 Eigenvalues --- 0.25474 0.25899 0.26339 0.26482 0.27744 Eigenvalues --- 0.28634 0.28898 0.29595 0.31059 0.31595 Eigenvalues --- 0.32467 0.33281 0.33921 0.34221 0.34511 Eigenvalues --- 0.34564 0.34576 0.34652 0.34926 0.35250 Eigenvalues --- 0.35452 0.35478 0.35521 0.35590 0.35644 Eigenvalues --- 0.35649 0.35748 0.35939 0.36153 0.36308 Eigenvalues --- 0.37021 0.39790 0.40992 0.42208 0.42586 Eigenvalues --- 0.43148 0.43351 0.44660 0.45834 0.46545 Eigenvalues --- 0.46763 0.46919 0.47430 0.47626 0.48007 Eigenvalues --- 0.48092 0.49600 0.50022 0.51018 0.52522 Eigenvalues --- 0.52979 0.53887 0.55162 0.56690 0.61524 Eigenvalues --- 0.63781 0.66085 1.29687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.49695378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40224459D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05990 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00001 -0.00001 -3.13369 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12562 0.00000 0.00000 0.00001 0.00001 3.12563 D5 -2.88317 -0.00000 0.00000 -0.00000 -0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 -0.00000 -0.80422 D7 1.31948 0.00000 0.00000 0.00000 0.00000 1.31948 D8 3.02901 -0.00000 0.00000 -0.00000 -0.00000 3.02901 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.159244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745256 -1.570319 2.611272 2 9 0 -3.549754 -0.898612 1.750509 3 9 0 -6.946872 -0.979042 -1.466070 4 8 0 -0.786283 0.289488 -1.237557 5 7 0 -2.181890 2.002425 0.774050 6 7 0 1.563624 -1.046304 0.241184 7 7 0 -1.975583 2.737091 -0.338022 8 7 0 -3.800796 3.472935 0.762446 9 7 0 8.679451 0.813928 -1.719956 10 6 0 -1.504200 -0.187917 -0.127171 11 6 0 -0.870561 -1.549400 0.280157 12 6 0 -1.370800 0.828620 1.032162 13 6 0 -2.977450 -0.400216 -0.488847 14 6 0 -0.778642 -2.495178 -0.919887 15 6 0 0.492555 -1.364304 0.895622 16 6 0 -3.933679 -0.750492 0.461858 17 6 0 -3.426296 -0.253479 -1.801896 18 6 0 2.660455 -0.940689 1.072214 19 6 0 -5.271359 -0.950459 0.169944 20 6 0 -4.760408 -0.446061 -2.148558 21 6 0 -3.280116 2.444258 1.407470 22 6 0 2.403999 -1.186022 2.393531 23 6 0 -5.659029 -0.791077 -1.152023 24 6 0 3.964014 -0.574782 0.486992 25 6 0 -2.969826 3.607852 -0.299304 26 6 0 5.149476 -0.668197 1.227226 27 6 0 4.019605 -0.123491 -0.837524 28 6 0 6.364281 -0.309955 0.664863 29 6 0 5.230594 0.235693 -1.410082 30 6 0 6.406776 0.144761 -0.658331 31 6 0 7.665768 0.515514 -1.247040 32 1 0 -1.528071 -1.981991 1.042069 33 1 0 -0.323306 1.131707 1.105283 34 1 0 -1.695459 0.405586 1.982877 35 1 0 -0.109857 -2.072033 -1.669947 36 1 0 -1.764805 -2.646809 -1.364745 37 1 0 -0.385492 -3.463407 -0.602755 38 1 0 -1.011308 1.229684 -1.350453 39 1 0 -2.700282 0.009848 -2.562141 40 1 0 -5.980356 -1.217485 0.943265 41 1 0 -5.107023 -0.333125 -3.168535 42 1 0 -3.647044 1.993277 2.319024 43 1 0 3.081741 -1.154258 3.233487 44 1 0 -3.091927 4.364708 -1.060465 45 1 0 5.129102 -1.036019 2.247547 46 1 0 3.099801 -0.057694 -1.406887 47 1 0 7.281025 -0.385191 1.238745 48 1 0 5.272551 0.587450 -2.434825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431615 0.000000 3 F 8.726006 4.679024 0.000000 4 O 4.540702 4.239917 6.293985 0.000000 5 N 4.970721 3.352692 6.050813 2.988050 0.000000 6 N 2.561569 5.333527 8.680311 3.081083 4.858762 7 N 5.886856 4.478651 6.308395 2.866071 1.348703 8 N 7.036984 4.488843 5.889327 4.818883 2.187096 9 N 9.348562 12.826939 15.730899 9.492516 11.207199 10 C 3.803966 2.866193 5.660496 1.405802 2.463547 11 C 2.836442 3.124665 6.347927 2.385805 3.818242 12 C 3.567379 2.871793 6.371922 2.404985 1.449933 13 C 4.983816 2.364455 4.128719 2.416086 2.828517 14 C 3.955593 4.166425 6.375269 2.802737 5.006691 15 C 1.746355 4.157880 7.814800 2.986789 4.301430 16 C 5.213879 1.352761 3.584477 3.725007 3.277924 17 C 6.213853 3.612620 3.610218 2.753718 3.643233 18 C 2.536359 6.247283 9.937057 4.327630 5.674428 19 C 6.522574 2.337691 2.341945 4.861526 4.316166 20 C 7.364257 4.107702 2.351698 4.143022 4.602769 21 C 5.811161 3.371226 5.781117 4.225922 1.342587 22 C 1.716544 5.995270 10.118209 5.053694 5.815436 23 C 7.468901 3.589610 1.338842 4.991853 4.858385 24 C 3.982972 7.626143 11.091678 5.127022 6.670573 25 C 7.006193 4.984604 6.182058 4.081632 2.085744 26 C 4.703888 8.718000 12.396456 6.498119 7.815787 27 C 4.970801 8.037034 11.017743 4.840158 6.750943 28 C 6.078689 9.990657 13.497235 7.423550 8.854155 29 C 6.288976 9.400558 12.238031 6.019590 7.926960 30 C 6.759039 10.296778 13.425175 7.217794 8.903248 31 C 8.193336 11.694998 14.690505 8.455078 10.162287 32 H 2.792828 2.400583 6.054757 3.302508 4.046589 33 H 3.272731 3.866327 7.412068 2.532308 2.078990 34 H 3.202525 2.278890 6.433489 3.348324 2.061013 35 H 4.394517 4.990925 6.926830 2.494252 5.183402 36 H 4.823686 3.993375 5.444772 3.097664 5.134568 37 H 3.897736 4.704103 7.068883 3.827248 5.915908 38 H 5.159535 4.537545 6.334253 0.973320 2.545762 39 H 6.413491 4.488414 4.495865 2.344379 3.920366 40 H 6.938343 2.580920 2.606896 5.831411 4.982449 41 H 8.317812 5.190555 2.588559 4.773376 5.436467 42 H 5.663650 2.948847 5.835279 4.871974 2.129250 43 H 2.453451 6.800096 11.076535 6.085741 6.612057 44 H 7.964306 5.984457 6.601574 4.685593 3.126339 45 H 4.431239 8.694163 12.634214 6.992474 8.053194 46 H 4.896684 7.408972 10.089005 3.905234 6.074276 47 H 6.782672 10.855012 14.494887 8.465738 9.770538 48 H 7.114454 9.877169 12.357455 6.183178 8.238187 6 7 8 9 10 6 N 0.000000 7 N 5.213016 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611933 10.915038 12.999584 0.000000 10 C 3.206876 2.970241 4.412211 10.356032 0.000000 11 C 2.485937 4.469588 5.834614 10.039348 1.555972 12 C 3.570971 2.425989 3.601392 10.420265 1.547643 13 C 4.644538 3.296843 4.152701 11.784444 1.531779 14 C 2.988902 5.398876 6.897972 10.052155 2.545247 15 C 1.294837 4.943179 6.469117 8.866296 2.533184 16 C 5.509677 4.078870 4.236195 12.895688 2.562385 17 C 5.449959 3.631942 4.538971 12.152991 2.550188 18 C 1.380146 6.083394 7.830951 6.863178 4.398811 19 C 6.836026 4.971739 4.698939 14.188371 3.855028 20 C 6.787086 4.600624 4.975271 13.505594 3.841294 21 C 6.083261 2.198704 1.321113 12.468762 3.526663 22 C 2.314810 6.483281 7.928796 7.765428 4.756487 23 C 7.360223 5.165108 5.029912 14.439203 4.321658 24 C 2.458582 6.850399 8.760831 5.388365 5.516178 25 C 6.519621 1.322211 1.355001 12.063578 4.072537 26 C 3.738125 8.050619 9.872809 4.831490 6.807089 27 C 2.836730 6.661435 8.755161 4.834419 5.569665 28 C 4.875246 8.935525 10.846592 3.508631 7.909184 29 C 4.221003 7.702941 9.836952 3.510696 6.868970 30 C 5.067927 8.779905 10.830045 2.596128 7.935764 31 C 6.472267 9.935662 12.011097 1.157693 9.264838 32 H 3.327988 4.937069 5.916052 10.937982 2.141586 33 H 3.008472 2.718530 4.206165 9.441005 2.157513 34 H 3.970276 3.301659 3.915421 11.023450 2.200256 35 H 2.739541 5.327535 7.091279 9.251119 2.806108 36 H 4.027290 5.484977 6.791279 11.008422 2.765078 37 H 3.217713 6.406610 7.851173 10.085481 3.493784 38 H 3.787308 2.055996 4.156652 9.706709 1.936222 39 H 5.211044 3.593014 4.925137 11.439149 2.720074 40 H 7.578513 5.772224 5.175250 15.037597 4.716123 41 H 7.525446 5.219573 5.625382 13.909744 4.717130 42 H 6.380246 3.225977 2.153128 13.024850 3.915771 43 H 3.357114 7.312647 8.653686 7.729470 5.767035 44 H 7.255859 2.101734 2.149595 12.312933 4.911040 45 H 4.091239 8.449738 10.113321 5.636343 7.096425 46 H 2.460351 5.891758 8.049197 5.655991 4.780319 47 H 5.841308 9.895435 11.743882 3.485311 8.892965 48 H 4.856574 7.845571 10.043614 3.488452 7.200751 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530777 0.000000 14 C 1.530702 3.899844 3.067477 0.000000 15 C 1.507031 2.880912 3.858388 2.488150 0.000000 16 C 3.170798 3.063853 1.393164 3.861011 4.489596 17 C 3.542053 3.664408 1.395382 3.579557 4.885482 18 C 3.669599 4.402622 5.874947 4.267586 2.215948 19 C 4.442736 4.372974 2.449243 4.874258 5.824138 20 C 4.716665 4.819879 2.436325 4.643595 6.140344 21 C 4.798551 2.529156 3.432005 6.005996 5.385182 22 C 3.914222 4.490125 6.155127 4.777220 2.434981 23 C 5.055256 5.077696 2.789881 5.174555 6.508719 24 C 4.936171 5.543194 7.011895 5.306601 3.583483 25 C 5.598208 3.471860 4.012554 6.514091 6.175619 26 C 6.157460 6.692721 8.310455 6.564338 4.720322 27 C 5.214993 5.784350 7.011201 5.353023 4.121103 28 C 7.350317 7.827052 9.413136 7.635966 5.970098 29 C 6.577808 7.063606 8.284024 6.618827 5.506839 30 C 7.530643 7.988500 9.401566 7.659499 6.298417 31 C 8.914321 9.324825 10.709412 8.971029 7.718789 32 H 1.095429 2.815025 2.635606 2.162007 2.117997 33 H 2.858086 1.092910 3.454348 4.178868 2.634323 34 H 2.720603 1.090055 2.898661 4.204880 3.016958 35 H 2.157481 4.159948 3.523218 1.090374 2.728723 36 H 2.170180 4.240167 2.699053 1.092432 3.442347 37 H 2.162927 4.697371 4.014271 1.092066 2.724396 38 H 3.225214 2.442732 2.695302 3.756876 3.746362 39 H 3.722605 3.918791 2.131554 3.558771 4.902921 40 H 5.163321 5.044052 3.425831 5.671125 6.474751 41 H 5.596464 5.740633 3.423494 5.335333 6.995426 42 H 4.941295 2.862469 3.749841 6.234140 5.516857 43 H 4.949645 5.348155 7.151095 5.826761 3.494799 44 H 6.458205 4.454805 4.800453 7.240793 7.035366 45 H 6.334836 6.870427 8.579528 6.860264 4.840769 46 H 4.564546 5.169215 6.155737 4.606605 3.715711 47 H 8.289912 8.738999 10.402938 8.606392 6.867294 48 H 7.048055 7.497485 8.533747 6.958058 6.144069 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766189 0.000000 19 C 1.383686 2.788941 7.982973 0.000000 20 C 2.755074 1.391803 8.104767 2.427126 0.000000 21 C 3.395255 4.195138 6.845484 4.125606 4.815656 22 C 6.639821 7.243175 1.368150 7.994433 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899688 7.743316 1.475005 9.248447 9.114726 25 C 4.528084 4.168456 7.366841 5.127909 4.802097 26 C 9.115716 9.104474 2.508686 10.478136 10.471441 27 C 8.083084 7.509218 2.482378 9.381944 8.883214 28 C 10.309378 10.096707 3.779165 11.663761 11.475738 29 C 9.405351 8.679549 3.761819 10.686181 10.041427 30 C 10.439412 9.907354 4.267073 11.758588 11.281660 31 C 11.792806 11.132525 5.705491 13.096800 12.495888 32 H 2.764089 3.831338 4.316129 3.979556 4.794495 33 H 4.122071 4.472022 3.633008 5.449175 5.724047 34 H 2.942728 4.213629 4.649274 4.232333 5.214208 35 H 4.573038 3.784616 4.058820 5.593231 4.949796 36 H 3.411233 2.946131 5.332217 4.186741 3.798855 37 H 4.591617 4.581274 4.295046 5.548304 5.534779 38 H 3.968100 2.869798 4.905271 5.021221 4.183401 39 H 3.353201 1.083702 6.545958 3.872585 2.150122 40 H 2.153769 3.871490 8.646205 1.082592 3.412146 41 H 3.838057 2.167692 8.870558 3.399051 1.083166 42 H 3.325582 4.698789 7.067336 3.990304 5.210493 43 H 7.553879 8.277744 2.212283 8.899501 9.537676 44 H 5.402896 4.689261 8.110824 5.874932 5.206849 45 H 9.241440 9.497642 2.735821 10.606288 10.838644 46 H 7.310405 6.540971 2.668079 8.565030 7.904669 47 H 11.247515 11.131468 4.656821 12.610481 12.508943 48 H 9.743487 8.762289 4.632232 10.969231 10.090112 21 22 23 24 25 21 C 0.000000 22 C 6.816188 0.000000 23 C 4.762103 8.816993 0.000000 24 C 7.901855 2.538140 9.764021 0.000000 25 C 2.088854 7.688341 5.225851 8.135775 0.000000 26 C 8.987653 3.027549 11.067959 1.400712 9.302578 27 C 8.057249 3.765484 9.706726 1.400391 7.941331 28 C 10.057413 4.409038 12.169328 2.421374 10.168794 29 C 9.233014 4.947563 10.940966 2.420740 8.936004 30 C 10.168142 5.206445 12.112109 2.792238 10.002128 31 C 11.427111 6.620815 13.389041 4.230673 11.116502 32 H 4.774396 4.233343 4.826710 5.696608 5.926574 33 H 3.249129 3.803899 6.104300 4.655696 3.886930 34 H 2.645452 4.416719 5.193216 5.935354 4.133627 35 H 6.318064 4.859665 5.718601 4.846707 6.505319 36 H 5.991687 5.799781 4.319025 6.367228 6.458175 37 H 6.878980 4.684599 5.937444 5.333845 7.534824 38 H 3.772111 5.614034 5.071899 5.602333 3.255209 39 H 4.692587 7.214047 3.374032 7.351996 4.258957 40 H 4.573308 8.508917 2.162246 9.975558 5.821610 41 H 5.656082 9.385066 2.140268 9.782893 5.322724 42 H 1.081180 6.835834 4.883531 8.238901 3.149781 43 H 7.533717 1.079755 9.785993 2.942352 8.472294 44 H 3.132770 8.540838 5.760253 8.750972 1.080327 45 H 9.139640 2.733130 11.313746 2.160954 9.677015 46 H 7.408354 4.024977 8.793173 2.144999 7.176582 47 H 10.934897 5.075455 13.165315 3.406412 11.108102 48 H 9.558195 5.889551 11.092581 3.405886 9.034382 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808081 6.145209 8.076336 7.524009 8.389054 33 H 5.762453 4.920457 6.855376 6.162443 7.026977 34 H 6.969731 6.395040 8.198083 7.714353 8.525856 35 H 6.166438 4.641358 7.104275 5.823534 6.957302 36 H 7.644639 6.332811 8.698404 7.566141 8.664100 37 H 6.465130 5.533085 7.557152 6.773149 7.691350 38 H 6.942740 5.234908 7.799442 6.320832 7.528882 39 H 8.742869 6.938945 9.627156 8.017297 9.304903 40 H 11.146996 10.216029 12.381081 11.547094 12.564309 41 H 11.163815 9.421937 12.094887 10.501526 11.793943 42 H 9.254958 8.556986 10.405180 9.788146 10.647111 43 H 2.921792 4.302929 4.252734 5.302100 5.281056 44 H 9.923931 8.412344 10.688738 9.297062 10.401685 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350953 3.339247 0.000000 34 H 9.903384 2.571704 1.783319 0.000000 35 H 8.205766 3.061776 4.243986 4.689973 0.000000 36 H 9.947354 2.508143 4.738792 4.530838 1.778305 37 H 9.003871 2.491090 4.902687 4.834316 1.775048 38 H 8.707031 4.038076 2.552173 3.501183 3.437445 39 H 10.461366 4.281569 4.512049 4.671559 3.441009 40 H 13.929014 4.518526 6.127575 4.698457 6.482429 41 H 12.944363 5.766875 6.579909 6.222661 5.499203 42 H 11.953256 4.682245 3.641800 2.538198 6.704501 43 H 6.623938 5.170863 4.620523 5.178685 5.922185 44 H 11.427122 6.866359 4.775775 5.185239 7.120102 45 H 4.588471 6.831251 5.977671 6.980180 6.623200 46 H 4.604582 5.578306 4.409459 5.890640 3.798508 47 H 2.671783 8.954810 7.755298 9.041920 8.119795 48 H 2.672732 8.058491 6.643959 8.252413 6.052124 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793309 0.000000 39 H 3.060507 4.610960 2.410150 0.000000 40 H 5.014055 6.223894 5.995099 4.955109 0.000000 41 H 4.447158 6.218903 4.745806 2.505543 4.295544 42 H 6.216380 6.996423 4.582056 5.353141 4.200720 43 H 6.845470 5.663094 6.591566 8.268993 9.347231 44 H 7.142494 8.295402 3.773784 4.623118 6.596880 45 H 7.947909 6.665372 7.468845 9.248037 11.187231 46 H 5.510870 4.938904 4.308334 5.914400 9.450797 47 H 9.680915 8.464161 8.835981 10.687810 13.290758 48 H 7.818560 7.195788 6.408995 7.994742 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136529 0.000000 43 H 10.426697 7.484636 0.000000 44 H 5.529394 4.165667 9.327979 0.000000 45 H 11.601994 9.284530 2.275466 10.377674 0.000000 46 H 8.398287 7.975513 4.768212 7.616767 4.293026 47 H 13.148786 11.235961 4.712159 11.638130 2.464149 48 H 10.446116 10.204637 6.321626 9.280143 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891708 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2222648874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000023 -0.000002812 -0.000001656 2 9 0.000000150 -0.000002343 -0.000000959 3 9 -0.000000017 0.000001164 -0.000001090 4 8 -0.000000132 0.000001860 0.000000567 5 7 -0.000000122 -0.000000878 0.000002224 6 7 0.000000063 -0.000000339 -0.000001065 7 7 -0.000000055 -0.000000228 0.000002691 8 7 -0.000000767 -0.000001560 0.000004217 9 7 -0.000000097 0.000002620 0.000001148 10 6 -0.000000169 -0.000000103 -0.000000001 11 6 0.000000106 -0.000000363 -0.000001792 12 6 -0.000000237 -0.000001544 0.000000866 13 6 0.000000018 0.000000492 -0.000000199 14 6 0.000000139 0.000001009 -0.000002783 15 6 0.000000334 -0.000001248 -0.000001462 16 6 0.000000193 -0.000000834 -0.000000769 17 6 0.000000004 0.000001865 -0.000000246 18 6 -0.000000001 -0.000000986 -0.000000991 19 6 -0.000000125 -0.000000641 -0.000001159 20 6 0.000000010 0.000002189 -0.000000481 21 6 -0.000000181 -0.000001635 0.000003133 22 6 0.000000063 -0.000002764 -0.000001267 23 6 0.000000233 0.000000936 -0.000000768 24 6 0.000000041 -0.000000275 -0.000000511 25 6 0.000000317 0.000000082 0.000004820 26 6 -0.000000020 -0.000001138 -0.000000639 27 6 -0.000000050 0.000001296 0.000000063 28 6 0.000000005 -0.000000333 -0.000000195 29 6 -0.000000078 0.000002031 0.000000350 30 6 -0.000000079 0.000001192 0.000000430 31 6 0.000000182 0.000002087 0.000000696 32 1 0.000000080 -0.000001396 -0.000002181 33 1 -0.000000199 -0.000001235 0.000001284 34 1 -0.000000009 -0.000002500 0.000000712 35 1 0.000000145 0.000001903 -0.000002285 36 1 0.000000205 0.000001414 -0.000002973 37 1 0.000000283 0.000000668 -0.000003948 38 1 0.000000038 0.000001494 0.000001637 39 1 -0.000000061 0.000002749 0.000000095 40 1 0.000000110 -0.000001584 -0.000001307 41 1 0.000000072 0.000003323 -0.000000281 42 1 -0.000000156 -0.000002928 0.000002468 43 1 0.000000069 -0.000003539 -0.000001190 44 1 -0.000000393 0.000000961 0.000005209 45 1 0.000000058 -0.000002299 -0.000001062 46 1 0.000000016 0.000001870 0.000000062 47 1 0.000000038 -0.000000944 -0.000000247 48 1 -0.000000047 0.000003245 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005209 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000691 RMS 0.000000126 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 109 DE= 9.09D-13 DEPred=-2.16D-11 R=-4.21D-02 Trust test=-4.21D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00077 0.00296 0.00370 0.00571 0.00653 Eigenvalues --- 0.00930 0.01052 0.01271 0.01489 0.01520 Eigenvalues --- 0.01791 0.01887 0.01963 0.02091 0.02113 Eigenvalues --- 0.02147 0.02159 0.02183 0.02191 0.02200 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02273 0.02281 0.02307 0.02445 0.02504 Eigenvalues --- 0.02620 0.02691 0.03124 0.03699 0.04062 Eigenvalues --- 0.04793 0.04885 0.05348 0.05537 0.05610 Eigenvalues --- 0.05728 0.05770 0.05982 0.06655 0.06866 Eigenvalues --- 0.07682 0.08401 0.08607 0.09330 0.12635 Eigenvalues --- 0.14700 0.14994 0.15717 0.15961 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16010 Eigenvalues --- 0.16054 0.16090 0.16103 0.16284 0.17562 Eigenvalues --- 0.17798 0.19417 0.21372 0.21928 0.22309 Eigenvalues --- 0.22613 0.22738 0.23481 0.24053 0.24145 Eigenvalues --- 0.24426 0.24835 0.24916 0.25055 0.25107 Eigenvalues --- 0.25457 0.25875 0.26347 0.27169 0.27747 Eigenvalues --- 0.28688 0.29138 0.29599 0.30696 0.31573 Eigenvalues --- 0.32844 0.33433 0.34028 0.34332 0.34508 Eigenvalues --- 0.34541 0.34575 0.34653 0.34932 0.35243 Eigenvalues --- 0.35414 0.35478 0.35519 0.35574 0.35630 Eigenvalues --- 0.35648 0.35745 0.35937 0.36150 0.36299 Eigenvalues --- 0.37064 0.39776 0.41852 0.42275 0.42578 Eigenvalues --- 0.43163 0.43646 0.44963 0.45791 0.46481 Eigenvalues --- 0.46759 0.46916 0.47466 0.47635 0.48037 Eigenvalues --- 0.48176 0.49268 0.50050 0.51022 0.52585 Eigenvalues --- 0.52957 0.53883 0.55402 0.56690 0.61602 Eigenvalues --- 0.64308 0.66007 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.93861651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33394 0.66606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05990 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.215596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570298 2.611274 2 9 0 -3.549746 -0.898611 1.750512 3 9 0 -6.946876 -0.979042 -1.466057 4 8 0 -0.786284 0.289485 -1.237562 5 7 0 -2.181890 2.002425 0.774041 6 7 0 1.563626 -1.046311 0.241182 7 7 0 -1.975595 2.737079 -0.338040 8 7 0 -3.800799 3.472931 0.762439 9 7 0 8.679456 0.813930 -1.719944 10 6 0 -1.504199 -0.187919 -0.127174 11 6 0 -0.870560 -1.549401 0.280155 12 6 0 -1.370797 0.828622 1.032155 13 6 0 -2.977450 -0.400217 -0.488847 14 6 0 -0.778642 -2.495180 -0.919887 15 6 0 0.492556 -1.364304 0.895620 16 6 0 -3.933676 -0.750492 0.461861 17 6 0 -3.426300 -0.253481 -1.801894 18 6 0 2.660455 -0.940688 1.072213 19 6 0 -5.271357 -0.950458 0.169952 20 6 0 -4.760413 -0.446062 -2.148552 21 6 0 -3.280111 2.444262 1.407468 22 6 0 2.403996 -1.186007 2.393532 23 6 0 -5.659031 -0.791077 -1.152014 24 6 0 3.964015 -0.574784 0.486992 25 6 0 -2.969837 3.607841 -0.299320 26 6 0 5.149480 -0.668231 1.227218 27 6 0 4.019604 -0.123461 -0.837513 28 6 0 6.364286 -0.309988 0.664859 29 6 0 5.230595 0.235724 -1.410067 30 6 0 6.406780 0.144761 -0.658324 31 6 0 7.665773 0.515515 -1.247030 32 1 0 -1.528070 -1.981991 1.042068 33 1 0 -0.323303 1.131712 1.105269 34 1 0 -1.695450 0.405591 1.982873 35 1 0 -0.109859 -2.072036 -1.669950 36 1 0 -1.764805 -2.646815 -1.364743 37 1 0 -0.385488 -3.463409 -0.602755 38 1 0 -1.011310 1.229681 -1.350459 39 1 0 -2.700289 0.009845 -2.562143 40 1 0 -5.980351 -1.217484 0.943275 41 1 0 -5.107032 -0.333127 -3.168528 42 1 0 -3.647029 1.993289 2.319029 43 1 0 3.081736 -1.154230 3.233489 44 1 0 -3.091948 4.364689 -1.060486 45 1 0 5.129106 -1.036081 2.247529 46 1 0 3.099798 -0.057640 -1.406870 47 1 0 7.281032 -0.385250 1.238734 48 1 0 5.272551 0.587506 -2.434802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431601 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970707 3.352690 6.050808 2.988047 0.000000 6 N 2.561569 5.333523 8.680313 3.081089 4.858767 7 N 5.886846 4.478643 6.308377 2.866063 1.348703 8 N 7.036968 4.488840 5.889317 4.818883 2.187096 9 N 9.348561 12.826935 15.730908 9.492522 11.207200 10 C 3.803959 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124662 6.347927 2.385806 3.818242 12 C 3.567366 2.871792 6.371920 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828513 14 C 3.955598 4.166423 6.375271 2.802738 5.006690 15 C 1.746355 4.157874 7.814799 2.986790 4.301430 16 C 5.213869 1.352761 3.584477 3.725007 3.277920 17 C 6.213849 3.612619 3.610218 2.753720 3.643228 18 C 2.536359 6.247276 9.937056 4.327632 5.674427 19 C 6.522564 2.337691 2.341945 4.861527 4.316162 20 C 7.364252 4.107702 2.351698 4.143023 4.602763 21 C 5.811143 3.371228 5.781117 4.225922 1.342587 22 C 1.716544 5.995258 10.118205 5.053692 5.815427 23 C 7.468893 3.589610 1.338842 4.991854 4.858380 24 C 3.982971 7.626136 11.091680 5.127025 6.670573 25 C 7.006181 4.984597 6.182039 4.081628 2.085743 26 C 4.703887 8.717995 12.396457 6.498127 7.815801 27 C 4.970800 8.037026 11.017748 4.840157 6.750927 28 C 6.078688 9.990653 13.497239 7.423558 8.854168 29 C 6.288975 9.400551 12.238038 6.019591 7.926947 30 C 6.759038 10.296772 13.425181 7.217799 8.903248 31 C 8.193335 11.694993 14.690513 8.455083 10.162287 32 H 2.792829 2.400579 6.054754 3.302509 4.046589 33 H 3.272724 3.866327 7.412066 2.532302 2.078990 34 H 3.202507 2.278892 6.433491 3.348323 2.061013 35 H 4.394523 4.990922 6.926832 2.494252 5.183400 36 H 4.823690 3.993375 5.444776 3.097667 5.134568 37 H 3.897746 4.704102 7.068888 3.827248 5.915907 38 H 5.159528 4.537544 6.334253 0.973320 2.545759 39 H 6.413489 4.488413 4.495865 2.344382 3.920361 40 H 6.938331 2.580921 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773378 5.436461 42 H 5.663629 2.948857 5.835291 4.871977 2.129250 43 H 2.453451 6.800083 11.076529 6.085737 6.612043 44 H 7.964296 5.984448 6.601547 4.685588 3.126338 45 H 4.431238 8.694159 12.634212 6.992483 8.053220 46 H 4.896683 7.408963 10.089011 3.905226 6.074246 47 H 6.782671 10.855009 14.494891 8.465748 9.770559 48 H 7.114452 9.877161 12.357464 6.183176 8.238164 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033655 2.254750 0.000000 9 N 7.611935 10.915048 12.999587 0.000000 10 C 3.206879 2.970234 4.412210 10.356035 0.000000 11 C 2.485937 4.469584 5.834613 10.039350 1.555972 12 C 3.570973 2.425989 3.601391 10.420262 1.547642 13 C 4.644540 3.296829 4.152696 11.784449 1.531779 14 C 2.988900 5.398869 6.897971 10.052160 2.545247 15 C 1.294837 4.943180 6.469116 8.866297 2.533184 16 C 5.509677 4.078857 4.236189 12.895690 2.562384 17 C 5.449964 3.631923 4.538964 12.153001 2.550188 18 C 1.380146 6.083399 7.830950 6.863177 4.398811 19 C 6.836026 4.971724 4.698931 14.188375 3.855027 20 C 6.787091 4.600604 4.975262 13.505606 3.841294 21 C 6.083264 2.198704 1.321112 12.468758 3.526664 22 C 2.314811 6.483279 7.928785 7.765425 4.756483 23 C 7.360225 5.165089 5.029903 14.439211 4.321658 24 C 2.458583 6.850408 8.760833 5.388365 5.516179 25 C 6.519628 1.322211 1.355001 12.063588 4.072532 26 C 3.738122 8.050644 9.872828 4.831491 6.807094 27 C 2.836734 6.661424 8.755146 4.834419 5.569662 28 C 4.875244 8.935549 10.846609 3.508631 7.909189 29 C 4.221007 7.702934 9.836938 3.510697 6.868969 30 C 5.067928 8.779915 10.830048 2.596129 7.935766 31 C 6.472269 9.935672 12.011100 1.157693 9.264841 32 H 3.327988 4.937064 5.916050 10.937983 2.141586 33 H 3.008476 2.718531 4.206164 9.441000 2.157512 34 H 3.970275 3.301659 3.915421 11.023442 2.200257 35 H 2.739542 5.327527 7.091276 9.251128 2.806107 36 H 4.027290 5.484968 6.791278 11.008430 2.765079 37 H 3.217707 6.406603 7.851172 10.085483 3.493784 38 H 3.787315 2.055988 4.156651 9.706716 1.936222 39 H 5.211052 3.592996 4.925132 11.439163 2.720075 40 H 7.578511 5.772210 5.175243 15.037598 4.716122 41 H 7.525452 5.219552 5.625373 13.909759 4.717130 42 H 6.380246 3.225978 2.153127 13.024839 3.915776 43 H 3.357114 7.312640 8.653669 7.729465 5.767029 44 H 7.255868 2.101734 2.149595 12.312950 4.911034 45 H 4.091232 8.449774 10.113352 5.636344 7.096431 46 H 2.460359 5.891729 8.049165 5.655991 4.780312 47 H 5.841305 9.895469 11.743908 3.485312 8.892971 48 H 4.856580 7.845552 10.043589 3.488452 7.200747 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861011 4.489593 17 C 3.542054 3.664407 1.395382 3.579560 4.885483 18 C 3.669599 4.402619 5.874946 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874260 5.824135 20 C 4.716665 4.819878 2.436325 4.643598 6.140345 21 C 4.798552 2.529156 3.432006 6.005998 5.385180 22 C 3.914222 4.490116 6.155123 4.777224 2.434981 23 C 5.055256 5.077694 2.789881 5.174558 6.508718 24 C 4.936171 5.543192 7.011896 5.306603 3.583483 25 C 5.598204 3.471859 4.012543 6.514085 6.175619 26 C 6.157457 6.692730 8.310458 6.564330 4.720320 27 C 5.214997 5.784336 7.011201 5.353037 4.121106 28 C 7.350316 7.827059 9.413140 7.635961 5.970096 29 C 6.577813 7.063593 8.284025 6.618840 5.506841 30 C 7.530644 7.988497 9.401569 7.659503 6.298418 31 C 8.914323 9.324822 10.709417 8.971034 7.718790 32 H 1.095429 2.815027 2.635605 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634326 34 H 2.720604 1.090055 2.898664 4.204882 3.016954 35 H 2.157481 4.159946 3.523218 1.090374 2.728725 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014273 1.092066 2.724396 38 H 3.225215 2.442730 2.695301 3.756877 3.746364 39 H 3.722608 3.918791 2.131554 3.558775 4.902924 40 H 5.163319 5.044050 3.425831 5.671126 6.474747 41 H 5.596465 5.740631 3.423493 5.335337 6.995427 42 H 4.941299 2.862469 3.749850 6.234146 5.516854 43 H 4.949646 5.348143 7.151089 5.826766 3.494799 44 H 6.458200 4.454804 4.800438 7.240785 7.035366 45 H 6.334829 6.870443 8.579530 6.860247 4.840763 46 H 4.564554 5.169190 6.155735 4.606631 3.715716 47 H 8.289909 8.739011 10.402943 8.606381 6.867291 48 H 7.048062 7.497466 8.533748 6.958078 6.144072 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766191 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104768 2.427126 0.000000 21 C 3.395257 4.195139 6.845480 4.125607 4.815656 22 C 6.639813 7.243174 1.368150 7.994426 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743320 1.475005 9.248446 9.114731 25 C 4.528073 4.168440 7.366845 5.127894 4.802078 26 C 9.115715 9.104480 2.508686 10.478135 10.471445 27 C 8.083082 7.509223 2.482378 9.381944 8.883220 28 C 10.309378 10.096714 3.779164 11.663761 11.475745 29 C 9.405350 8.679556 3.761819 10.686182 10.041436 30 C 10.439412 9.907362 4.267072 11.758590 11.281669 31 C 11.792807 11.132534 5.705491 13.096803 12.495898 32 H 2.764086 3.831337 4.316128 3.979553 4.794494 33 H 4.122070 4.472019 3.633007 5.449174 5.724043 34 H 2.942731 4.213631 4.649266 4.232336 5.214211 35 H 4.573038 3.784618 4.058823 5.593231 4.949798 36 H 3.411235 2.946136 5.332218 4.186743 3.798860 37 H 4.591619 4.581278 4.295045 5.548307 5.534784 38 H 3.968099 2.869798 4.905273 5.021221 4.183401 39 H 3.353201 1.083702 6.545963 3.872585 2.150121 40 H 2.153769 3.871490 8.646200 1.082591 3.412146 41 H 3.838057 2.167692 8.870562 3.399051 1.083166 42 H 3.325594 4.698798 7.067328 3.990316 5.210503 43 H 7.553869 8.277740 2.212282 8.899492 9.537672 44 H 5.402881 4.689240 8.110830 5.874912 5.206822 45 H 9.241439 9.497646 2.735819 10.606286 10.838646 46 H 7.310401 6.540975 2.668080 8.565030 7.904675 47 H 11.247516 11.131476 4.656820 12.610481 12.508950 48 H 9.743486 8.762297 4.632232 10.969233 10.090122 21 22 23 24 25 21 C 0.000000 22 C 6.816175 0.000000 23 C 4.762103 8.816988 0.000000 24 C 7.901853 2.538138 9.764023 0.000000 25 C 2.088854 7.688336 5.225833 8.135782 0.000000 26 C 8.987664 3.027550 11.067960 1.400711 9.302603 27 C 8.057231 3.765480 9.706730 1.400391 7.941319 28 C 10.057422 4.409038 12.169331 2.421374 10.168819 29 C 9.232998 4.947560 10.940972 2.420740 8.935995 30 C 10.168139 5.206442 12.112114 2.792238 10.002137 31 C 11.427108 6.620813 13.389048 4.230673 11.116512 32 H 4.774398 4.233343 4.826708 5.696608 5.926569 33 H 3.249127 3.803893 6.104297 4.655694 3.886930 34 H 2.645452 4.416705 5.193218 5.935347 4.133626 35 H 6.318064 4.859671 5.718603 4.846712 6.505313 36 H 5.991691 5.799784 4.319029 6.367231 6.458169 37 H 6.878983 4.684604 5.937448 5.333843 7.534819 38 H 3.772111 5.614030 5.071898 5.602338 3.255205 39 H 4.692588 7.214048 3.374032 7.352004 4.258943 40 H 4.573309 8.508908 2.162246 9.975555 5.821597 41 H 5.656082 9.385065 2.140268 9.782899 5.322704 42 H 1.081180 6.835816 4.883543 8.238893 3.149780 43 H 7.533697 1.079755 9.785987 2.942350 8.472284 44 H 3.132769 8.540835 5.760227 8.750983 1.080327 45 H 9.139662 2.733134 11.313745 2.160954 9.677052 46 H 7.408323 4.024973 8.793177 2.145000 7.176551 47 H 10.934914 5.075456 13.165319 3.406412 11.108137 48 H 9.558169 5.889547 11.092588 3.405886 9.034360 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455736 2.456615 1.438436 32 H 6.808077 6.145213 8.076333 7.524014 8.389055 33 H 5.762466 4.920437 6.855385 6.162426 7.026973 34 H 6.969732 6.395023 8.198082 7.714337 8.525848 35 H 6.166433 4.641376 7.104273 5.823551 6.957310 36 H 7.644632 6.332826 8.698400 7.566156 8.664106 37 H 6.465113 5.533101 7.557139 6.773162 7.691351 38 H 6.942754 5.234903 7.799455 6.320829 7.528889 39 H 8.742878 6.938954 9.627167 8.017307 9.304914 40 H 11.146993 10.216027 12.381080 11.547093 12.564308 41 H 11.163821 9.421946 12.094896 10.501538 11.793954 42 H 9.254961 8.556965 10.405181 9.788126 10.647101 43 H 2.921794 4.302922 4.252733 5.302092 5.281051 44 H 9.923961 8.412335 10.688769 9.297057 10.401700 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350948 3.339252 0.000000 34 H 9.903375 2.571707 1.783319 0.000000 35 H 8.205774 3.061775 4.243984 4.689973 0.000000 36 H 9.947361 2.508141 4.738792 4.530842 1.778305 37 H 9.003873 2.491091 4.902687 4.834318 1.775048 38 H 8.707037 4.038076 2.552166 3.501182 3.437445 39 H 10.461379 4.281569 4.512045 4.671561 3.441011 40 H 13.929014 4.518522 6.127574 4.698459 6.482429 41 H 12.944376 5.766874 6.579905 6.222662 5.499206 42 H 11.953246 4.682250 3.641797 2.538198 6.704505 43 H 6.623933 5.170864 4.620513 5.178667 5.922193 44 H 11.427139 6.866352 4.775776 5.185239 7.120093 45 H 4.588471 6.831243 5.977696 6.980188 6.623187 46 H 4.604583 5.578314 4.409424 5.890615 3.798540 47 H 2.671783 8.954806 7.755314 9.041925 8.119789 48 H 2.672732 8.058497 6.643932 8.252392 6.052148 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949074 4.793309 0.000000 39 H 3.060513 4.610964 2.410151 0.000000 40 H 5.014057 6.223896 5.995098 4.955109 0.000000 41 H 4.447164 6.218909 4.745806 2.505543 4.295544 42 H 6.216390 6.996429 4.582058 5.353149 4.200732 43 H 6.845474 5.663102 6.591559 8.268992 9.347220 44 H 7.142484 8.295394 3.773779 4.623098 6.596862 45 H 7.947892 6.665342 7.468863 9.248044 11.187226 46 H 5.510896 4.938936 4.308316 5.914407 9.450795 47 H 9.680906 8.464141 8.835998 10.687822 13.290756 48 H 7.818583 7.195812 6.408986 7.994753 11.886850 41 42 43 44 45 41 H 0.000000 42 H 6.136538 0.000000 43 H 10.426694 7.484611 0.000000 44 H 5.529365 4.165667 9.327973 0.000000 45 H 11.601997 9.284543 2.275478 10.377717 0.000000 46 H 8.398297 7.975482 4.768204 7.616738 4.293026 47 H 13.148795 11.235969 4.712161 11.638172 2.464150 48 H 10.446131 10.204609 6.321617 9.280123 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891719 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230112233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2126 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000098 -0.000003067 -0.000001709 2 9 0.000000047 -0.000002335 -0.000000952 3 9 0.000000013 0.000001175 -0.000001089 4 8 -0.000000035 0.000001432 0.000000449 5 7 -0.000000248 -0.000001186 0.000002615 6 7 -0.000000032 -0.000000169 -0.000001075 7 7 -0.000000070 0.000000176 0.000003290 8 7 -0.000000223 -0.000001293 0.000004086 9 7 -0.000000155 0.000002619 0.000001175 10 6 -0.000000049 -0.000000061 -0.000000095 11 6 0.000000081 -0.000000396 -0.000001699 12 6 -0.000000147 -0.000001337 0.000001031 13 6 -0.000000057 0.000000326 -0.000000382 14 6 0.000000171 0.000001005 -0.000002793 15 6 0.000000217 -0.000001011 -0.000001529 16 6 0.000000119 -0.000000830 -0.000000845 17 6 0.000000082 0.000001847 -0.000000127 18 6 -0.000000033 -0.000001109 -0.000000985 19 6 0.000000033 -0.000000621 -0.000001040 20 6 0.000000035 0.000002161 -0.000000459 21 6 -0.000000091 -0.000001862 0.000002876 22 6 0.000000080 -0.000002664 -0.000001164 23 6 0.000000115 0.000000902 -0.000000766 24 6 0.000000063 -0.000000287 -0.000000515 25 6 -0.000000451 0.000000261 0.000004428 26 6 0.000000078 -0.000001043 -0.000000591 27 6 -0.000000060 0.000001227 -0.000000037 28 6 -0.000000048 -0.000000332 -0.000000073 29 6 -0.000000079 0.000001983 0.000000362 30 6 -0.000000109 0.000001194 0.000000414 31 6 0.000000300 0.000002090 0.000000611 32 1 0.000000140 -0.000001357 -0.000002213 33 1 -0.000000080 -0.000001315 0.000001423 34 1 -0.000000034 -0.000002461 0.000000597 35 1 0.000000158 0.000001923 -0.000002304 36 1 0.000000208 0.000001445 -0.000002981 37 1 0.000000259 0.000000660 -0.000003948 38 1 -0.000000053 0.000001486 0.000001571 39 1 -0.000000005 0.000002782 0.000000117 40 1 0.000000085 -0.000001576 -0.000001333 41 1 0.000000031 0.000003319 -0.000000320 42 1 -0.000000169 -0.000002991 0.000002416 43 1 0.000000061 -0.000003577 -0.000001218 44 1 -0.000000312 0.000000979 0.000005229 45 1 0.000000046 -0.000002234 -0.000001043 46 1 0.000000009 0.000001813 0.000000056 47 1 0.000000036 -0.000000888 -0.000000254 48 1 -0.000000025 0.000003195 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005229 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 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= -4.77D-11 DEPred=-3.22D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00087 0.00287 0.00370 0.00593 0.00632 Eigenvalues --- 0.00932 0.01089 0.01244 0.01483 0.01524 Eigenvalues --- 0.01790 0.01873 0.01961 0.02093 0.02115 Eigenvalues --- 0.02147 0.02159 0.02179 0.02190 0.02199 Eigenvalues --- 0.02208 0.02216 0.02222 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02309 0.02459 0.02512 Eigenvalues --- 0.02613 0.02688 0.03041 0.03705 0.04066 Eigenvalues --- 0.04767 0.04880 0.05283 0.05532 0.05626 Eigenvalues --- 0.05744 0.05793 0.05985 0.06697 0.06789 Eigenvalues --- 0.07682 0.08396 0.08551 0.09319 0.12699 Eigenvalues --- 0.14723 0.15078 0.15718 0.15964 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16014 Eigenvalues --- 0.16074 0.16086 0.16122 0.16290 0.17507 Eigenvalues --- 0.17787 0.19453 0.21406 0.21910 0.22273 Eigenvalues --- 0.22577 0.22777 0.23481 0.24092 0.24129 Eigenvalues --- 0.24421 0.24846 0.24924 0.25057 0.25135 Eigenvalues --- 0.25399 0.25873 0.26351 0.27228 0.27701 Eigenvalues --- 0.28755 0.29066 0.29601 0.31238 0.31581 Eigenvalues --- 0.32807 0.33529 0.34090 0.34245 0.34509 Eigenvalues --- 0.34567 0.34576 0.34665 0.34930 0.35252 Eigenvalues --- 0.35473 0.35485 0.35522 0.35587 0.35624 Eigenvalues --- 0.35658 0.35746 0.35949 0.36184 0.36299 Eigenvalues --- 0.37175 0.39804 0.41902 0.42260 0.42618 Eigenvalues --- 0.43163 0.43565 0.44811 0.45936 0.46558 Eigenvalues --- 0.46758 0.46917 0.47464 0.47624 0.48045 Eigenvalues --- 0.48167 0.49522 0.50083 0.50765 0.52546 Eigenvalues --- 0.52936 0.53924 0.55268 0.56701 0.61686 Eigenvalues --- 0.64662 0.65896 1.29706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.13027438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36142 0.63858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 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0.00000 -0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02354 -0.00000 -0.00000 0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11838 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13404 0.00000 0.00000 -0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 -0.00000 0.00304 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000016 0.000004 NO Predicted change in Energy=-2.350260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570314 2.611267 2 9 0 -3.549739 -0.898615 1.750511 3 9 0 -6.946881 -0.979031 -1.466046 4 8 0 -0.786284 0.289483 -1.237568 5 7 0 -2.181884 2.002421 0.774040 6 7 0 1.563625 -1.046314 0.241178 7 7 0 -1.975593 2.737074 -0.338043 8 7 0 -3.800789 3.472931 0.762446 9 7 0 8.679455 0.813941 -1.719936 10 6 0 -1.504198 -0.187921 -0.127179 11 6 0 -0.870562 -1.549405 0.280147 12 6 0 -1.370791 0.828618 1.032151 13 6 0 -2.977451 -0.400215 -0.488848 14 6 0 -0.778644 -2.495182 -0.919897 15 6 0 0.492554 -1.364311 0.895614 16 6 0 -3.933674 -0.750492 0.461862 17 6 0 -3.426306 -0.253475 -1.801894 18 6 0 2.660453 -0.940693 1.072211 19 6 0 -5.271357 -0.950456 0.169958 20 6 0 -4.760420 -0.446053 -2.148547 21 6 0 -3.280098 2.444263 1.407474 22 6 0 2.403993 -1.186018 2.393529 23 6 0 -5.659035 -0.791069 -1.152007 24 6 0 3.964014 -0.574785 0.486993 25 6 0 -2.969833 3.607839 -0.299317 26 6 0 5.149474 -0.668205 1.227229 27 6 0 4.019607 -0.123486 -0.837520 28 6 0 6.364280 -0.309959 0.664872 29 6 0 5.230598 0.235702 -1.410073 30 6 0 6.406778 0.144766 -0.658319 31 6 0 7.665771 0.515523 -1.247023 32 1 0 -1.528072 -1.981996 1.042058 33 1 0 -0.323297 1.131707 1.105261 34 1 0 -1.695442 0.405587 1.982869 35 1 0 -0.109860 -2.072038 -1.669958 36 1 0 -1.764807 -2.646814 -1.364754 37 1 0 -0.385493 -3.463412 -0.602766 38 1 0 -1.011309 1.229681 -1.350462 39 1 0 -2.700296 0.009852 -2.562144 40 1 0 -5.980348 -1.217482 0.943283 41 1 0 -5.107042 -0.333114 -3.168521 42 1 0 -3.647012 1.993293 2.319038 43 1 0 3.081731 -1.154245 3.233487 44 1 0 -3.091947 4.364686 -1.060484 45 1 0 5.129097 -1.036033 2.247547 46 1 0 3.099804 -0.057685 -1.406885 47 1 0 7.281023 -0.385198 1.238756 48 1 0 5.272557 0.587465 -2.434813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540702 4.239915 6.293988 0.000000 5 N 4.970709 3.352691 6.050805 2.988046 0.000000 6 N 2.561569 5.333516 8.680314 3.081091 4.858762 7 N 5.886850 4.478642 6.308370 2.866060 1.348703 8 N 7.036968 4.488844 5.889315 4.818883 2.187096 9 N 9.348562 12.826926 15.730912 9.492521 11.207188 10 C 3.803960 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124658 6.347927 2.385807 3.818241 12 C 3.567367 2.871792 6.371919 2.404982 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828512 14 C 3.955597 4.166422 6.375276 2.802737 5.006690 15 C 1.746355 4.157867 7.814799 2.986793 4.301429 16 C 5.213863 1.352761 3.584477 3.725007 3.277920 17 C 6.213849 3.612619 3.610218 2.753721 3.643225 18 C 2.536359 6.247267 9.937056 4.327634 5.674421 19 C 6.522558 2.337691 2.341945 4.861528 4.316160 20 C 7.364251 4.107702 2.351698 4.143025 4.602759 21 C 5.811142 3.371233 5.781120 4.225923 1.342586 22 C 1.716544 5.995248 10.118201 5.053695 5.815424 23 C 7.468889 3.589610 1.338842 4.991855 4.858377 24 C 3.982971 7.626128 11.091681 5.127027 6.670565 25 C 7.006183 4.984598 6.182034 4.081627 2.085743 26 C 4.703887 8.717983 12.396457 6.498124 7.815781 27 C 4.970801 8.037023 11.017752 4.840163 6.750933 28 C 6.078689 9.990641 13.497240 7.423556 8.854148 29 C 6.288976 9.400547 12.238043 6.019595 7.926949 30 C 6.759039 10.296764 13.425184 7.217799 8.903238 31 C 8.193336 11.694985 14.690517 8.455083 10.162277 32 H 2.792828 2.400574 6.054751 3.302509 4.046589 33 H 3.272730 3.866327 7.412064 2.532300 2.078989 34 H 3.202505 2.278893 6.433490 3.348323 2.061013 35 H 4.394522 4.990922 6.926840 2.494252 5.183399 36 H 4.823689 3.993376 5.444782 3.097664 5.134567 37 H 3.897743 4.704099 7.068891 3.827249 5.915907 38 H 5.159531 4.537544 6.334255 0.973320 2.545758 39 H 6.413492 4.488413 4.495865 2.344384 3.920358 40 H 6.938323 2.580921 2.606896 5.831411 4.982445 41 H 8.317808 5.190555 2.588559 4.773380 5.436457 42 H 5.663625 2.948867 5.835298 4.871979 2.129250 43 H 2.453451 6.800071 11.076524 6.085740 6.612040 44 H 7.964299 5.984448 6.601539 4.685586 3.126338 45 H 4.431238 8.694144 12.634211 6.992479 8.053190 46 H 4.896684 7.408963 10.089017 3.905237 6.074265 47 H 6.782671 10.854994 14.494890 8.465744 9.770532 48 H 7.114453 9.877159 12.357471 6.183182 8.238175 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611935 10.915041 12.999574 0.000000 10 C 3.206878 2.970232 4.412210 10.356032 0.000000 11 C 2.485937 4.469582 5.834612 10.039350 1.555972 12 C 3.570968 2.425989 3.601391 10.420252 1.547642 13 C 4.644541 3.296824 4.152696 11.784448 1.531779 14 C 2.988902 5.398866 6.897972 10.052164 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509675 4.078854 4.236190 12.895686 2.562383 17 C 5.449968 3.631915 4.538962 12.153005 2.550188 18 C 1.380146 6.083397 7.830944 6.863178 4.398809 19 C 6.836025 4.971720 4.698932 14.188373 3.855026 20 C 6.787095 4.600596 4.975259 13.505611 3.841294 21 C 6.083258 2.198705 1.321113 12.468743 3.526666 22 C 2.314811 6.483279 7.928780 7.765427 4.756482 23 C 7.360226 5.165082 5.029901 14.439214 4.321658 24 C 2.458583 6.850403 8.760824 5.388366 5.516177 25 C 6.519626 1.322211 1.355001 12.063578 4.072531 26 C 3.738124 8.050626 9.872803 4.831491 6.807088 27 C 2.836732 6.661434 8.755153 4.834419 5.569664 28 C 4.875246 8.935532 10.846585 3.508631 7.909184 29 C 4.221005 7.702941 9.836942 3.510697 6.868970 30 C 5.067928 8.779909 10.830037 2.596129 7.935764 31 C 6.472269 9.935665 12.011088 1.157693 9.264839 32 H 3.327988 4.937062 5.916050 10.937984 2.141586 33 H 3.008470 2.718532 4.206163 9.440988 2.157511 34 H 3.970267 3.301660 3.915421 11.023429 2.200257 35 H 2.739544 5.327524 7.091278 9.251131 2.806108 36 H 4.027292 5.484963 6.791279 11.008433 2.765079 37 H 3.217711 6.406600 7.851172 10.085490 3.493784 38 H 3.787315 2.055985 4.156651 9.706711 1.936222 39 H 5.211058 3.592988 4.925129 11.439170 2.720076 40 H 7.578508 5.772207 5.175245 15.037594 4.716122 41 H 7.525457 5.219543 5.625369 13.909768 4.717131 42 H 6.380240 3.225978 2.153127 13.024822 3.915779 43 H 3.357114 7.312642 8.653664 7.729468 5.767028 44 H 7.255867 2.101734 2.149595 12.312943 4.911032 45 H 4.091237 8.449749 10.113316 5.636343 7.096424 46 H 2.460354 5.891754 8.049188 5.655991 4.780319 47 H 5.841307 9.895445 11.743874 3.485312 8.892964 48 H 4.856577 7.845568 10.043604 3.488452 7.200751 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063851 1.393164 3.861013 4.489590 17 C 3.542056 3.664406 1.395382 3.579565 4.885486 18 C 3.669599 4.402613 5.874946 4.267589 2.215947 19 C 4.442733 4.372972 2.449243 4.874262 5.824133 20 C 4.716667 4.819876 2.436325 4.643604 6.140347 21 C 4.798553 2.529156 3.432009 6.006001 5.385178 22 C 3.914222 4.490112 6.155122 4.777224 2.434981 23 C 5.055256 5.077693 2.789881 5.174562 6.508718 24 C 4.936171 5.543183 7.011895 5.306606 3.583483 25 C 5.598204 3.471859 4.012540 6.514084 6.175619 26 C 6.157459 6.692712 8.310454 6.564341 4.720321 27 C 5.214995 5.784338 7.011204 5.353031 4.121105 28 C 7.350318 7.827042 9.413138 7.635971 5.970097 29 C 6.577811 7.063593 8.284028 6.618836 5.506840 30 C 7.530645 7.988488 9.401569 7.659506 6.298418 31 C 8.914323 9.324813 10.709416 8.971037 7.718790 32 H 1.095429 2.815028 2.635603 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178867 2.634326 34 H 2.720603 1.090055 2.898664 4.204882 3.016950 35 H 2.157481 4.159945 3.523222 1.090374 2.728725 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162926 4.697370 4.014275 1.092066 2.724396 38 H 3.225215 2.442728 2.695303 3.756877 3.746366 39 H 3.722610 3.918790 2.131554 3.558780 4.902929 40 H 5.163317 5.044050 3.425830 5.671127 6.474743 41 H 5.596467 5.740630 3.423493 5.335343 6.995430 42 H 4.941302 2.862469 3.749856 6.234152 5.516852 43 H 4.949645 5.348139 7.151087 5.826767 3.494798 44 H 6.458198 4.454804 4.800434 7.240782 7.035367 45 H 6.334834 6.870420 8.579526 6.860264 4.840767 46 H 4.564549 5.169202 6.155741 4.606616 3.715713 47 H 8.289912 8.738989 10.402939 8.606395 6.867293 48 H 7.048058 7.497471 8.533752 6.958068 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766194 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395261 4.195140 6.845471 4.125611 4.815658 22 C 6.639807 7.243175 1.368150 7.994420 8.515093 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899682 7.743324 1.475005 9.248443 9.114735 25 C 4.528072 4.168435 7.366841 5.127892 4.802072 26 C 9.115708 9.104481 2.508686 10.478129 10.471448 27 C 8.083082 7.509230 2.482378 9.381945 8.883227 28 C 10.309372 10.096717 3.779165 11.663756 11.475748 29 C 9.405350 8.679562 3.761819 10.686183 10.041443 30 C 10.439409 9.907366 4.267073 11.758588 11.281674 31 C 11.792804 11.132539 5.705491 13.096802 12.495904 32 H 2.764082 3.831336 4.316128 3.979549 4.794493 33 H 4.122070 4.472017 3.633001 5.449173 5.724042 34 H 2.942731 4.213631 4.649256 4.232336 5.214210 35 H 4.573041 3.784626 4.058825 5.593236 4.949807 36 H 3.411238 2.946140 5.332220 4.186748 3.798866 37 H 4.591619 4.581282 4.295049 5.548308 5.534789 38 H 3.968101 2.869800 4.905273 5.021223 4.183403 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325602 4.698803 7.067317 3.990325 5.210509 43 H 7.553863 8.277741 2.212283 8.899484 9.537671 44 H 5.402878 4.689232 8.110829 5.874908 5.206812 45 H 9.241430 9.497647 2.735820 10.606279 10.838648 46 H 7.310405 6.540984 2.668080 8.565034 7.904683 47 H 11.247508 11.131477 4.656821 12.610475 12.508952 48 H 9.743488 8.762304 4.632232 10.969236 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762106 8.816985 0.000000 24 C 7.901841 2.538139 9.764024 0.000000 25 C 2.088854 7.688334 5.225828 8.135776 0.000000 26 C 8.987638 3.027549 11.067959 1.400712 9.302582 27 C 8.057234 3.765483 9.706734 1.400391 7.941329 28 C 10.057397 4.409037 12.169331 2.421374 10.168798 29 C 9.232998 4.947562 10.940976 2.420740 8.936003 30 C 10.168125 5.206444 12.112116 2.792238 10.002130 31 C 11.427093 6.620814 13.389051 4.230673 11.116503 32 H 4.774399 4.233342 4.826705 5.696608 5.926568 33 H 3.249125 3.803892 6.104295 4.655685 3.886930 34 H 2.645452 4.416696 5.193217 5.935335 4.133626 35 H 6.318067 4.859671 5.718610 4.846715 6.505313 36 H 5.991695 5.799785 4.319034 6.367233 6.458167 37 H 6.878984 4.684606 5.937451 5.333849 7.534818 38 H 3.772112 5.614031 5.071900 5.602336 3.255205 39 H 4.692589 7.214053 3.374032 7.352010 4.258937 40 H 4.573314 8.508900 2.162246 9.975550 5.821596 41 H 5.656083 9.385067 2.140268 9.782905 5.322697 42 H 1.081180 6.835805 4.883550 8.238879 3.149780 43 H 7.533689 1.079755 9.785982 2.942351 8.472283 44 H 3.132770 8.540836 5.760220 8.750979 1.080327 45 H 9.139626 2.733130 11.313743 2.160954 9.677021 46 H 7.408341 4.024976 8.793183 2.144999 7.176578 47 H 10.934880 5.075454 13.165317 3.406412 11.108108 48 H 9.558179 5.889549 11.092594 3.405886 9.034378 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808080 6.145211 8.076336 7.524012 8.389055 33 H 5.762445 4.920439 6.855365 6.162424 7.026961 34 H 6.969712 6.395021 8.198063 7.714333 8.525836 35 H 6.166444 4.641368 7.104283 5.823546 6.957313 36 H 7.644642 6.332820 8.698410 7.566151 8.664109 37 H 6.465131 5.533093 7.557156 6.773158 7.691357 38 H 6.942744 5.234910 7.799446 6.320834 7.528885 39 H 8.742883 6.938963 9.627172 8.017316 9.304921 40 H 11.146985 10.216026 12.381073 11.547092 12.564305 41 H 11.163827 9.421955 12.094903 10.501547 11.793962 42 H 9.254933 8.556966 10.405153 9.788123 10.647085 43 H 2.921792 4.302927 4.252732 5.302097 5.281053 44 H 9.923943 8.412348 10.688750 9.297068 10.401694 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350936 3.339254 0.000000 34 H 9.903363 2.571709 1.783319 0.000000 35 H 8.205777 3.061775 4.243981 4.689972 0.000000 36 H 9.947364 2.508141 4.738791 4.530843 1.778305 37 H 9.003880 2.491090 4.902687 4.834318 1.775048 38 H 8.707034 4.038077 2.552162 3.501181 3.437445 39 H 10.461386 4.281569 4.512044 4.671561 3.441020 40 H 13.929010 4.518517 6.127573 4.698459 6.482432 41 H 12.944385 5.766872 6.579903 6.222662 5.499217 42 H 11.953229 4.682254 3.641795 2.538198 6.704510 43 H 6.623936 5.170863 4.620513 5.178658 5.922193 44 H 11.427132 6.866350 4.775775 5.185239 7.120092 45 H 4.588471 6.831249 5.977668 6.980161 6.623203 46 H 4.604583 5.578309 4.409439 5.890623 3.798521 47 H 2.671783 8.954809 7.755289 9.041900 8.119802 48 H 2.672732 8.058494 6.643937 8.252394 6.052137 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793309 0.000000 39 H 3.060515 4.610969 2.410153 0.000000 40 H 5.014061 6.223896 5.995100 4.955109 0.000000 41 H 4.447170 6.218914 4.745809 2.505543 4.295545 42 H 6.216398 6.996433 4.582059 5.353153 4.200742 43 H 6.845474 5.663103 6.591560 8.268996 9.347209 44 H 7.142479 8.295392 3.773778 4.623090 6.596859 45 H 7.947909 6.665370 7.468850 9.248049 11.187217 46 H 5.510881 4.938915 4.308334 5.914419 9.450798 47 H 9.680920 8.464164 8.835986 10.687826 13.290747 48 H 7.818573 7.195799 6.408995 7.994763 11.886852 41 42 43 44 45 41 H 0.000000 42 H 6.136543 0.000000 43 H 10.426696 7.484598 0.000000 44 H 5.529354 4.165666 9.327974 0.000000 45 H 11.602002 9.284505 2.275469 10.377688 0.000000 46 H 8.398306 7.975497 4.768210 7.616767 4.293026 47 H 13.148801 11.235933 4.712159 11.638144 2.464149 48 H 10.446141 10.204615 6.321622 9.280145 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233049022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2333 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000082 -0.000002929 -0.000001604 2 9 0.000000045 -0.000002336 -0.000000848 3 9 0.000000159 0.000001195 -0.000001045 4 8 -0.000000114 0.000001197 0.000000441 5 7 0.000000035 -0.000001023 0.000002590 6 7 -0.000000040 -0.000000258 -0.000001004 7 7 -0.000000311 0.000000514 0.000003572 8 7 0.000000055 -0.000000860 0.000004531 9 7 -0.000000096 0.000002622 0.000001166 10 6 0.000000112 0.000000121 -0.000000183 11 6 0.000000195 -0.000000525 -0.000001691 12 6 -0.000000055 -0.000001332 0.000001144 13 6 0.000000123 0.000000240 -0.000000308 14 6 0.000000163 0.000001043 -0.000002800 15 6 0.000000037 -0.000000950 -0.000001672 16 6 0.000000032 -0.000000844 -0.000000852 17 6 -0.000000055 0.000001840 -0.000000288 18 6 0.000000203 -0.000001011 -0.000000889 19 6 0.000000009 -0.000000613 -0.000001082 20 6 0.000000114 0.000002149 -0.000000432 21 6 -0.000000606 -0.000002052 0.000002678 22 6 0.000000036 -0.000002675 -0.000001364 23 6 -0.000000044 0.000000894 -0.000000811 24 6 0.000000080 -0.000000323 -0.000000465 25 6 -0.000000396 -0.000000305 0.000003862 26 6 -0.000000064 -0.000001085 -0.000000688 27 6 0.000000092 0.000001306 0.000000020 28 6 -0.000000008 -0.000000336 -0.000000199 29 6 -0.000000121 0.000002012 0.000000412 30 6 -0.000000073 0.000001221 0.000000361 31 6 0.000000046 0.000002032 0.000000716 32 1 0.000000130 -0.000001379 -0.000002201 33 1 -0.000000026 -0.000001386 0.000001483 34 1 -0.000000063 -0.000002425 0.000000595 35 1 0.000000168 0.000001925 -0.000002333 36 1 0.000000182 0.000001432 -0.000003015 37 1 0.000000254 0.000000658 -0.000003954 38 1 -0.000000126 0.000001451 0.000001556 39 1 0.000000036 0.000002819 0.000000115 40 1 0.000000083 -0.000001569 -0.000001340 41 1 0.000000047 0.000003315 -0.000000289 42 1 -0.000000138 -0.000003049 0.000002460 43 1 0.000000090 -0.000003592 -0.000001207 44 1 -0.000000341 0.000001032 0.000005258 45 1 0.000000056 -0.000002321 -0.000001026 46 1 0.000000005 0.000001867 0.000000060 47 1 0.000000026 -0.000000947 -0.000000273 48 1 -0.000000017 0.000003239 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005258 RMS 0.000001489 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 0.000000055 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= 2.64D-11 DEPred=-2.35D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00171 0.00295 0.00370 0.00575 0.00602 Eigenvalues --- 0.00931 0.01069 0.01256 0.01486 0.01521 Eigenvalues --- 0.01792 0.01866 0.01960 0.02092 0.02113 Eigenvalues --- 0.02147 0.02159 0.02173 0.02190 0.02199 Eigenvalues --- 0.02207 0.02216 0.02221 0.02238 0.02268 Eigenvalues --- 0.02273 0.02281 0.02307 0.02438 0.02504 Eigenvalues --- 0.02612 0.02694 0.03049 0.03695 0.04066 Eigenvalues --- 0.04687 0.04876 0.05224 0.05528 0.05618 Eigenvalues --- 0.05734 0.05777 0.05981 0.06595 0.06866 Eigenvalues --- 0.07651 0.08388 0.08554 0.09313 0.12639 Eigenvalues --- 0.14572 0.14869 0.15663 0.15959 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16045 0.16078 0.16097 0.16279 0.17455 Eigenvalues --- 0.17789 0.19296 0.21403 0.21897 0.22274 Eigenvalues --- 0.22573 0.22707 0.23481 0.24081 0.24128 Eigenvalues --- 0.24419 0.24819 0.24919 0.25056 0.25113 Eigenvalues --- 0.25240 0.25856 0.26321 0.27237 0.27576 Eigenvalues --- 0.28640 0.29042 0.29594 0.30503 0.31547 Eigenvalues --- 0.32579 0.33481 0.34078 0.34261 0.34476 Eigenvalues --- 0.34525 0.34574 0.34609 0.34929 0.35250 Eigenvalues --- 0.35383 0.35478 0.35519 0.35549 0.35618 Eigenvalues --- 0.35648 0.35737 0.35939 0.36149 0.36297 Eigenvalues --- 0.37140 0.39794 0.41927 0.42259 0.42581 Eigenvalues --- 0.43146 0.43562 0.44781 0.45716 0.46437 Eigenvalues --- 0.46746 0.46901 0.47455 0.47597 0.47997 Eigenvalues --- 0.48068 0.48528 0.50038 0.50709 0.52539 Eigenvalues --- 0.52898 0.53892 0.55236 0.56701 0.61579 Eigenvalues --- 0.64408 0.65733 1.29499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.84665794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70970 0.29030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 -0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 -0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 -0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 -0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 -0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 -0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 -0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 -0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 0.00000 -0.00000 0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 -0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 -0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 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=-7.453619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570303 2.611270 2 9 0 -3.549744 -0.898617 1.750510 3 9 0 -6.946878 -0.979037 -1.466054 4 8 0 -0.786285 0.289486 -1.237564 5 7 0 -2.181889 2.002423 0.774043 6 7 0 1.563626 -1.046310 0.241180 7 7 0 -1.975596 2.737079 -0.338037 8 7 0 -3.800797 3.472931 0.762446 9 7 0 8.679458 0.813929 -1.719942 10 6 0 -1.504199 -0.187919 -0.127176 11 6 0 -0.870560 -1.549402 0.280151 12 6 0 -1.370796 0.828621 1.032155 13 6 0 -2.977451 -0.400216 -0.488847 14 6 0 -0.778641 -2.495178 -0.919893 15 6 0 0.492555 -1.364305 0.895617 16 6 0 -3.933676 -0.750494 0.461861 17 6 0 -3.426303 -0.253476 -1.801894 18 6 0 2.660454 -0.940689 1.072212 19 6 0 -5.271357 -0.950459 0.169953 20 6 0 -4.760416 -0.446056 -2.148550 21 6 0 -3.280109 2.444260 1.407472 22 6 0 2.403995 -1.186010 2.393530 23 6 0 -5.659033 -0.791074 -1.152012 24 6 0 3.964015 -0.574784 0.486992 25 6 0 -2.969838 3.607840 -0.299315 26 6 0 5.149477 -0.668212 1.227225 27 6 0 4.019608 -0.123481 -0.837519 28 6 0 6.364283 -0.309969 0.664867 29 6 0 5.230599 0.235703 -1.410074 30 6 0 6.406781 0.144760 -0.658323 31 6 0 7.665774 0.515514 -1.247029 32 1 0 -1.528070 -1.981993 1.042062 33 1 0 -0.323302 1.131710 1.105268 34 1 0 -1.695448 0.405588 1.982872 35 1 0 -0.109858 -2.072032 -1.669955 36 1 0 -1.764804 -2.646813 -1.364750 37 1 0 -0.385487 -3.463407 -0.602763 38 1 0 -1.011312 1.229683 -1.350459 39 1 0 -2.700292 0.009853 -2.562142 40 1 0 -5.980350 -1.217487 0.943277 41 1 0 -5.107036 -0.333117 -3.168525 42 1 0 -3.647026 1.993287 2.319034 43 1 0 3.081734 -1.154237 3.233488 44 1 0 -3.091950 4.364690 -1.060480 45 1 0 5.129101 -1.036044 2.247543 46 1 0 3.099804 -0.057675 -1.406882 47 1 0 7.281027 -0.385214 1.238748 48 1 0 5.272557 0.587470 -2.434813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725996 4.679025 0.000000 4 O 4.540699 4.239916 6.293986 0.000000 5 N 4.970707 3.352692 6.050806 2.988048 0.000000 6 N 2.561569 5.333521 8.680314 3.081091 4.858766 7 N 5.886847 4.478645 6.308374 2.866063 1.348703 8 N 7.036967 4.488845 5.889317 4.818883 2.187096 9 N 9.348562 12.826934 15.730911 9.492524 11.207200 10 C 3.803959 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124660 6.347927 2.385806 3.818242 12 C 3.567366 2.871793 6.371920 2.404983 1.449933 13 C 4.983808 2.364455 4.128718 2.416087 2.828513 14 C 3.955598 4.166423 6.375275 2.802736 5.006690 15 C 1.746355 4.157871 7.814799 2.986791 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277921 17 C 6.213849 3.612619 3.610218 2.753719 3.643226 18 C 2.536359 6.247273 9.937057 4.327634 5.674425 19 C 6.522561 2.337691 2.341945 4.861527 4.316162 20 C 7.364251 4.107702 2.351698 4.143023 4.602760 21 C 5.811142 3.371232 5.781117 4.225923 1.342586 22 C 1.716544 5.995254 10.118204 5.053694 5.815426 23 C 7.468892 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626134 11.091682 5.127028 6.670573 25 C 7.006180 4.984599 6.182036 4.081628 2.085743 26 C 4.703887 8.717990 12.396458 6.498126 7.815791 27 C 4.970801 8.037028 11.017751 4.840164 6.750938 28 C 6.078688 9.990648 13.497240 7.423558 8.854159 29 C 6.288975 9.400552 12.238042 6.019596 7.926957 30 C 6.759038 10.296771 13.425183 7.217801 8.903248 31 C 8.193335 11.694992 14.690516 8.455086 10.162288 32 H 2.792829 2.400577 6.054754 3.302508 4.046590 33 H 3.272724 3.866328 7.412065 2.532303 2.078990 34 H 3.202506 2.278893 6.433490 3.348323 2.061013 35 H 4.394523 4.990922 6.926836 2.494250 5.183399 36 H 4.823690 3.993375 5.444780 3.097665 5.134568 37 H 3.897746 4.704101 7.068891 3.827247 5.915907 38 H 5.159529 4.537544 6.334252 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344381 3.920358 40 H 6.938328 2.580921 2.606896 5.831411 4.982446 41 H 8.317808 5.190555 2.588559 4.773378 5.436458 42 H 5.663627 2.948863 5.835291 4.871978 2.129250 43 H 2.453451 6.800078 11.076527 6.085739 6.612042 44 H 7.964296 5.984450 6.601543 4.685588 3.126338 45 H 4.431238 8.694152 12.634212 6.992481 8.053202 46 H 4.896684 7.408967 10.089015 3.905237 6.074267 47 H 6.782671 10.855002 14.494891 8.465747 9.770545 48 H 7.114453 9.877164 12.357469 6.183184 8.238181 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611935 10.915051 12.999588 0.000000 10 C 3.206879 2.970234 4.412211 10.356036 0.000000 11 C 2.485937 4.469584 5.834613 10.039350 1.555972 12 C 3.570972 2.425989 3.601392 10.420262 1.547642 13 C 4.644541 3.296829 4.152698 11.784450 1.531779 14 C 2.988900 5.398868 6.897972 10.052159 2.545247 15 C 1.294837 4.943180 6.469115 8.866297 2.533184 16 C 5.509677 4.078858 4.236192 12.895690 2.562384 17 C 5.449966 3.631920 4.538963 12.153004 2.550188 18 C 1.380146 6.083399 7.830949 6.863178 4.398811 19 C 6.836026 4.971724 4.698933 14.188376 3.855027 20 C 6.787093 4.600601 4.975261 13.505609 3.841294 21 C 6.083263 2.198704 1.321112 12.468758 3.526665 22 C 2.314811 6.483279 7.928783 7.765426 4.756483 23 C 7.360226 5.165087 5.029903 14.439214 4.321658 24 C 2.458583 6.850408 8.760832 5.388365 5.516180 25 C 6.519628 1.322211 1.355001 12.063591 4.072532 26 C 3.738124 8.050634 9.872815 4.831491 6.807091 27 C 2.836733 6.661438 8.755158 4.834419 5.569666 28 C 4.875245 8.935541 10.846598 3.508631 7.909187 29 C 4.221005 7.702946 9.836950 3.510697 6.868973 30 C 5.067928 8.779917 10.830048 2.596129 7.935767 31 C 6.472269 9.935674 12.011101 1.157693 9.264842 32 H 3.327988 4.937064 5.916052 10.937983 2.141586 33 H 3.008474 2.718532 4.206164 9.441000 2.157512 34 H 3.970273 3.301659 3.915421 11.023441 2.200257 35 H 2.739542 5.327526 7.091277 9.251127 2.806107 36 H 4.027290 5.484967 6.791280 11.008429 2.765079 37 H 3.217707 6.406603 7.851173 10.085481 3.493784 38 H 3.787316 2.055988 4.156652 9.706719 1.936221 39 H 5.211055 3.592992 4.925130 11.439167 2.720075 40 H 7.578510 5.772211 5.175246 15.037598 4.716122 41 H 7.525455 5.219548 5.625370 13.909764 4.717130 42 H 6.380245 3.225978 2.153127 13.024838 3.915777 43 H 3.357113 7.312641 8.653667 7.729467 5.767029 44 H 7.255869 2.101734 2.149595 12.312954 4.911034 45 H 4.091235 8.449757 10.113330 5.636344 7.096427 46 H 2.460356 5.891754 8.049189 5.655991 4.780320 47 H 5.841307 9.895455 11.743890 3.485312 8.892968 48 H 4.856577 7.845573 10.043610 3.488452 7.200753 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861012 4.489591 17 C 3.542055 3.664406 1.395382 3.579563 4.885484 18 C 3.669599 4.402617 5.874947 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874261 5.824135 20 C 4.716666 4.819877 2.436325 4.643602 6.140346 21 C 4.798553 2.529156 3.432008 6.005999 5.385180 22 C 3.914222 4.490114 6.155123 4.777224 2.434981 23 C 5.055257 5.077693 2.789881 5.174560 6.508718 24 C 4.936171 5.543190 7.011897 5.306602 3.583483 25 C 5.598204 3.471860 4.012542 6.514085 6.175618 26 C 6.157458 6.692721 8.310456 6.564336 4.720321 27 C 5.214996 5.784344 7.011204 5.353029 4.121105 28 C 7.350317 7.827051 9.413140 7.635965 5.970097 29 C 6.577811 7.063600 8.284029 6.618833 5.506841 30 C 7.530644 7.988496 9.401570 7.659502 6.298418 31 C 8.914323 9.324822 10.709418 8.971033 7.718790 32 H 1.095429 2.815028 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454347 4.178867 2.634325 34 H 2.720604 1.090055 2.898664 4.204882 3.016953 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724396 38 H 3.225215 2.442730 2.695301 3.756875 3.746365 39 H 3.722609 3.918789 2.131554 3.558778 4.902926 40 H 5.163318 5.044051 3.425830 5.671127 6.474746 41 H 5.596467 5.740630 3.423493 5.335341 6.995429 42 H 4.941300 2.862469 3.749851 6.234148 5.516853 43 H 4.949646 5.348142 7.151088 5.826766 3.494799 44 H 6.458199 4.454804 4.800438 7.240784 7.035366 45 H 6.334832 6.870429 8.579528 6.860258 4.840766 46 H 4.564550 5.169205 6.155741 4.606616 3.715714 47 H 8.289911 8.739000 10.402941 8.606389 6.867292 48 H 7.048059 7.497477 8.533753 6.958067 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395259 4.195138 6.845478 4.125609 4.815655 22 C 6.639811 7.243174 1.368150 7.994423 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743322 1.475005 9.248446 9.114733 25 C 4.528074 4.168437 7.366845 5.127894 4.802074 26 C 9.115712 9.104481 2.508686 10.478133 10.471447 27 C 8.083084 7.509228 2.482378 9.381947 8.883225 28 C 10.309376 10.096716 3.779164 11.663760 11.475747 29 C 9.405352 8.679560 3.761819 10.686185 10.041440 30 C 10.439412 9.907365 4.267073 11.758590 11.281672 31 C 11.792808 11.132537 5.705491 13.096804 12.495902 32 H 2.764084 3.831337 4.316128 3.979552 4.794494 33 H 4.122070 4.472018 3.633006 5.449174 5.724043 34 H 2.942731 4.213630 4.649264 4.232336 5.214210 35 H 4.573039 3.784622 4.058824 5.593233 4.949802 36 H 3.411237 2.946139 5.332219 4.186746 3.798864 37 H 4.591619 4.581281 4.295045 5.548308 5.534788 38 H 3.968100 2.869797 4.905275 5.021221 4.183400 39 H 3.353201 1.083702 6.545965 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325597 4.698798 7.067325 3.990319 5.210503 43 H 7.553867 8.277741 2.212282 8.899489 9.537672 44 H 5.402882 4.689236 8.110831 5.874912 5.206818 45 H 9.241435 9.497646 2.735820 10.606282 10.838647 46 H 7.310406 6.540982 2.668080 8.565034 7.904680 47 H 11.247513 11.131477 4.656821 12.610479 12.508951 48 H 9.743490 8.762302 4.632232 10.969237 10.090128 21 22 23 24 25 21 C 0.000000 22 C 6.816172 0.000000 23 C 4.762103 8.816987 0.000000 24 C 7.901851 2.538139 9.764024 0.000000 25 C 2.088854 7.688335 5.225831 8.135782 0.000000 26 C 8.987651 3.027549 11.067960 1.400711 9.302592 27 C 8.057242 3.765482 9.706733 1.400391 7.941333 28 C 10.057412 4.409037 12.169332 2.421374 10.168810 29 C 9.233008 4.947561 10.940975 2.420740 8.936009 30 C 10.168138 5.206443 12.112116 2.792238 10.002139 31 C 11.427107 6.620814 13.389050 4.230673 11.116514 32 H 4.774399 4.233343 4.826707 5.696608 5.926570 33 H 3.249126 3.803892 6.104297 4.655693 3.886931 34 H 2.645452 4.416702 5.193217 5.935345 4.133626 35 H 6.318065 4.859671 5.718606 4.846712 6.505312 36 H 5.991693 5.799784 4.319032 6.367230 6.458169 37 H 6.878984 4.684605 5.937451 5.333843 7.534819 38 H 3.772112 5.614032 5.071898 5.602340 3.255206 39 H 4.692586 7.214050 3.374032 7.352007 4.258938 40 H 4.573311 8.508905 2.162246 9.975554 5.821598 41 H 5.656080 9.385066 2.140268 9.782903 5.322699 42 H 1.081180 6.835812 4.883544 8.238890 3.149780 43 H 7.533695 1.079755 9.785985 2.942350 8.472284 44 H 3.132769 8.540835 5.760225 8.750984 1.080327 45 H 9.139641 2.733131 11.313744 2.160954 9.677032 46 H 7.408344 4.024975 8.793182 2.145000 7.176577 47 H 10.934897 5.075455 13.165318 3.406412 11.108121 48 H 9.558186 5.889549 11.092593 3.405887 9.034383 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808079 6.145212 8.076335 7.524012 8.389055 33 H 5.762456 4.920446 6.855376 6.162433 7.026972 34 H 6.969723 6.395028 8.198075 7.714342 8.525846 35 H 6.166439 4.641367 7.104278 5.823544 6.957309 36 H 7.644637 6.332819 8.698404 7.566149 8.664105 37 H 6.465122 5.533089 7.557146 6.773152 7.691349 38 H 6.942750 5.234913 7.799453 6.320838 7.528891 39 H 8.742880 6.938959 9.627170 8.017313 9.304918 40 H 11.146990 10.216029 12.381077 11.547095 12.564308 41 H 11.163824 9.421951 12.094899 10.501543 11.793958 42 H 9.254949 8.556974 10.405170 9.788133 10.647099 43 H 2.921792 4.302925 4.252732 5.302096 5.281053 44 H 9.923951 8.412350 10.688760 9.297073 10.401703 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350948 3.339253 0.000000 34 H 9.903374 2.571709 1.783319 0.000000 35 H 8.205773 3.061776 4.243982 4.689973 0.000000 36 H 9.947360 2.508141 4.738792 4.530843 1.778305 37 H 9.003871 2.491091 4.902687 4.834319 1.775048 38 H 8.707040 4.038076 2.552167 3.501182 3.437443 39 H 10.461383 4.281570 4.512044 4.671560 3.441016 40 H 13.929014 4.518520 6.127574 4.698459 6.482430 41 H 12.944381 5.766874 6.579904 6.222661 5.499211 42 H 11.953244 4.682252 3.641797 2.538197 6.704506 43 H 6.623935 5.170863 4.620513 5.178665 5.922193 44 H 11.427142 6.866352 4.775776 5.185238 7.120093 45 H 4.588471 6.831247 5.977679 6.980174 6.623198 46 H 4.604583 5.578310 4.409443 5.890627 3.798522 47 H 2.671783 8.954808 7.755301 9.041913 8.119796 48 H 2.672732 8.058494 6.643945 8.252401 6.052136 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060516 4.610968 2.410148 0.000000 40 H 5.014059 6.223897 5.995098 4.955109 0.000000 41 H 4.447169 6.218913 4.745805 2.505543 4.295544 42 H 6.216393 6.996431 4.582059 5.353148 4.200736 43 H 6.845474 5.663102 6.591561 8.268994 9.347216 44 H 7.142483 8.295393 3.773780 4.623093 6.596863 45 H 7.947903 6.665359 7.468856 9.248046 11.187222 46 H 5.510882 4.938914 4.308334 5.914415 9.450799 47 H 9.680914 8.464152 8.835993 10.687824 13.290753 48 H 7.818572 7.195796 6.408999 7.994759 11.886853 41 42 43 44 45 41 H 0.000000 42 H 6.136537 0.000000 43 H 10.426695 7.484607 0.000000 44 H 5.529359 4.165667 9.327974 0.000000 45 H 11.602000 9.284522 2.275471 10.377698 0.000000 46 H 8.398302 7.975500 4.768208 7.616766 4.293026 47 H 13.148798 11.235952 4.712159 11.638157 2.464149 48 H 10.446136 10.204623 6.321621 9.280149 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891719 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229647378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3415. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1613 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3135 2894. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000003030 -0.000001685 2 9 0.000000095 -0.000002336 -0.000000931 3 9 0.000000071 0.000001182 -0.000001059 4 8 -0.000000044 0.000001495 0.000000473 5 7 -0.000000053 -0.000000950 0.000002330 6 7 0.000000195 -0.000000180 -0.000001097 7 7 -0.000000428 0.000000060 0.000003042 8 7 -0.000000568 -0.000001332 0.000004067 9 7 -0.000000002 0.000002692 0.000001106 10 6 -0.000000002 -0.000000062 -0.000000092 11 6 0.000000088 -0.000000374 -0.000001687 12 6 -0.000000163 -0.000001433 0.000001041 13 6 0.000000069 0.000000363 -0.000000351 14 6 0.000000187 0.000001008 -0.000002804 15 6 0.000000057 -0.000001128 -0.000001447 16 6 0.000000010 -0.000000855 -0.000000766 17 6 -0.000000014 0.000001853 -0.000000245 18 6 0.000000116 -0.000001062 -0.000000987 19 6 -0.000000009 -0.000000614 -0.000001071 20 6 0.000000013 0.000002153 -0.000000414 21 6 -0.000000118 -0.000001835 0.000003207 22 6 0.000000089 -0.000002642 -0.000001325 23 6 0.000000106 0.000000933 -0.000000840 24 6 -0.000000016 -0.000000269 -0.000000564 25 6 0.000000175 0.000000172 0.000004494 26 6 -0.000000113 -0.000001100 -0.000000648 27 6 -0.000000005 0.000001198 0.000000149 28 6 0.000000038 -0.000000331 -0.000000052 29 6 -0.000000159 0.000002008 0.000000349 30 6 -0.000000047 0.000001243 0.000000327 31 6 0.000000030 0.000001984 0.000000762 32 1 0.000000147 -0.000001369 -0.000002217 33 1 -0.000000139 -0.000001307 0.000001412 34 1 -0.000000035 -0.000002491 0.000000619 35 1 0.000000153 0.000001917 -0.000002298 36 1 0.000000190 0.000001458 -0.000002983 37 1 0.000000254 0.000000650 -0.000003932 38 1 -0.000000036 0.000001493 0.000001587 39 1 -0.000000010 0.000002746 0.000000117 40 1 0.000000089 -0.000001570 -0.000001331 41 1 0.000000047 0.000003315 -0.000000292 42 1 -0.000000156 -0.000002972 0.000002497 43 1 0.000000043 -0.000003564 -0.000001211 44 1 -0.000000366 0.000000988 0.000005206 45 1 0.000000076 -0.000002254 -0.000001081 46 1 0.000000049 0.000001835 0.000000059 47 1 0.000000048 -0.000000902 -0.000000269 48 1 -0.000000014 0.000003213 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005206 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 0.000000241 RMS 0.000000069 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= 1.96D-11 DEPred=-7.45D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00295 0.00371 0.00571 0.00643 Eigenvalues --- 0.00933 0.01063 0.01261 0.01486 0.01522 Eigenvalues --- 0.01788 0.01880 0.01960 0.02091 0.02114 Eigenvalues --- 0.02147 0.02159 0.02183 0.02190 0.02199 Eigenvalues --- 0.02208 0.02216 0.02220 0.02239 0.02269 Eigenvalues --- 0.02273 0.02281 0.02307 0.02447 0.02504 Eigenvalues --- 0.02607 0.02691 0.03071 0.03697 0.04069 Eigenvalues --- 0.04760 0.04880 0.05209 0.05529 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06434 0.06882 Eigenvalues --- 0.07656 0.08405 0.08552 0.09318 0.12650 Eigenvalues --- 0.14767 0.15073 0.15673 0.15965 0.15997 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16057 0.16090 0.16114 0.16287 0.17529 Eigenvalues --- 0.17778 0.19412 0.21399 0.21914 0.22274 Eigenvalues --- 0.22582 0.22847 0.23488 0.24075 0.24128 Eigenvalues --- 0.24486 0.24820 0.24922 0.25050 0.25105 Eigenvalues --- 0.25465 0.25883 0.26337 0.27206 0.27756 Eigenvalues --- 0.28772 0.29096 0.29595 0.30747 0.31566 Eigenvalues --- 0.32864 0.33498 0.34084 0.34273 0.34496 Eigenvalues --- 0.34540 0.34575 0.34618 0.34931 0.35284 Eigenvalues --- 0.35478 0.35483 0.35520 0.35561 0.35624 Eigenvalues --- 0.35648 0.35741 0.35940 0.36165 0.36297 Eigenvalues --- 0.37154 0.39812 0.41928 0.42272 0.42629 Eigenvalues --- 0.43152 0.43570 0.44889 0.45889 0.46566 Eigenvalues --- 0.46765 0.46927 0.47467 0.47630 0.48045 Eigenvalues --- 0.48137 0.49423 0.50043 0.50765 0.52709 Eigenvalues --- 0.52941 0.53892 0.55283 0.56708 0.61599 Eigenvalues --- 0.64515 0.66013 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.82965162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44530 0.55470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 0.00000 -0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.112269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570310 2.611264 2 9 0 -3.549737 -0.898612 1.750513 3 9 0 -6.946885 -0.979030 -1.466036 4 8 0 -0.786288 0.289480 -1.237575 5 7 0 -2.181882 2.002421 0.774037 6 7 0 1.563626 -1.046315 0.241176 7 7 0 -1.975597 2.737072 -0.338049 8 7 0 -3.800784 3.472934 0.762450 9 7 0 8.679458 0.813944 -1.719927 10 6 0 -1.504199 -0.187923 -0.127183 11 6 0 -0.870561 -1.549406 0.280143 12 6 0 -1.370789 0.828618 1.032146 13 6 0 -2.977453 -0.400217 -0.488848 14 6 0 -0.778642 -2.495182 -0.919902 15 6 0 0.492554 -1.364311 0.895611 16 6 0 -3.933674 -0.750491 0.461865 17 6 0 -3.426310 -0.253478 -1.801893 18 6 0 2.660452 -0.940693 1.072210 19 6 0 -5.271357 -0.950454 0.169963 20 6 0 -4.760425 -0.446055 -2.148543 21 6 0 -3.280092 2.444266 1.407476 22 6 0 2.403990 -1.186015 2.393528 23 6 0 -5.659038 -0.791070 -1.152001 24 6 0 3.964014 -0.574785 0.486993 25 6 0 -2.969835 3.607837 -0.299320 26 6 0 5.149473 -0.668209 1.227230 27 6 0 4.019608 -0.123482 -0.837518 28 6 0 6.364280 -0.309963 0.664875 29 6 0 5.230600 0.235706 -1.410069 30 6 0 6.406780 0.144766 -0.658315 31 6 0 7.665774 0.515525 -1.247017 32 1 0 -1.528072 -1.981998 1.042053 33 1 0 -0.323294 1.131706 1.105253 34 1 0 -1.695437 0.405588 1.982866 35 1 0 -0.109858 -2.072036 -1.669963 36 1 0 -1.764805 -2.646814 -1.364760 37 1 0 -0.385490 -3.463412 -0.602773 38 1 0 -1.011314 1.229677 -1.350469 39 1 0 -2.700301 0.009847 -2.562145 40 1 0 -5.980348 -1.217479 0.943290 41 1 0 -5.107049 -0.333117 -3.168517 42 1 0 -3.647001 1.993298 2.319044 43 1 0 3.081728 -1.154240 3.233487 44 1 0 -3.091953 4.364683 -1.060487 45 1 0 5.129096 -1.036041 2.247547 46 1 0 3.099806 -0.057679 -1.406883 47 1 0 7.281023 -0.385205 1.238759 48 1 0 5.272560 0.587473 -2.434808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725989 4.679025 0.000000 4 O 4.540703 4.239915 6.293986 0.000000 5 N 4.970704 3.352690 6.050805 2.988048 0.000000 6 N 2.561569 5.333516 8.680316 3.081095 4.858761 7 N 5.886848 4.478639 6.308365 2.866061 1.348703 8 N 7.036961 4.488843 5.889320 4.818886 2.187096 9 N 9.348562 12.826925 15.730919 9.492528 11.207187 10 C 3.803958 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124660 6.347928 2.385806 3.818242 12 C 3.567363 2.871792 6.371919 2.404983 1.449933 13 C 4.983804 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166427 6.375280 2.802734 5.006690 15 C 1.746355 4.157866 7.814798 2.986795 4.301427 16 C 5.213858 1.352761 3.584477 3.725006 3.277919 17 C 6.213846 3.612620 3.610218 2.753720 3.643226 18 C 2.536359 6.247264 9.937057 4.327638 5.674418 19 C 6.522553 2.337692 2.341945 4.861527 4.316160 20 C 7.364247 4.107702 2.351698 4.143023 4.602760 21 C 5.811134 3.371234 5.781124 4.225926 1.342586 22 C 1.716544 5.995243 10.118199 5.053698 5.815419 23 C 7.468885 3.589610 1.338842 4.991853 4.858377 24 C 3.982971 7.626125 11.091684 5.127032 6.670563 25 C 7.006179 4.984595 6.182031 4.081629 2.085743 26 C 4.703887 8.717979 12.396458 6.498130 7.815780 27 C 4.970801 8.037022 11.017757 4.840168 6.750930 28 C 6.078688 9.990638 13.497242 7.423562 8.854147 29 C 6.288975 9.400546 12.238050 6.019601 7.926947 30 C 6.759038 10.296762 13.425189 7.217806 8.903237 31 C 8.193335 11.694984 14.690523 8.455090 10.162275 32 H 2.792828 2.400577 6.054750 3.302508 4.046591 33 H 3.272727 3.866327 7.412064 2.532301 2.078990 34 H 3.202498 2.278893 6.433491 3.348323 2.061013 35 H 4.394523 4.990926 6.926846 2.494248 5.183398 36 H 4.823690 3.993384 5.444788 3.097659 5.134568 37 H 3.897747 4.704105 7.068895 3.827246 5.915907 38 H 5.159531 4.537543 6.334252 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344382 3.920359 40 H 6.938317 2.580921 2.606896 5.831410 4.982444 41 H 8.317805 5.190555 2.588559 4.773378 5.436458 42 H 5.663615 2.948870 5.835307 4.871982 2.129250 43 H 2.453451 6.800065 11.076520 6.085743 6.612034 44 H 7.964296 5.984444 6.601534 4.685588 3.126338 45 H 4.431238 8.694139 12.634210 6.992485 8.053190 46 H 4.896684 7.408964 10.089023 3.905242 6.074261 47 H 6.782670 10.854991 14.494892 8.465751 9.770531 48 H 7.114453 9.877160 12.357479 6.183188 8.238171 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611935 10.915045 12.999572 0.000000 10 C 3.206879 2.970231 4.412213 10.356034 0.000000 11 C 2.485937 4.469581 5.834615 10.039351 1.555972 12 C 3.570966 2.425989 3.601392 10.420249 1.547642 13 C 4.644542 3.296822 4.152701 11.784452 1.531779 14 C 2.988902 5.398864 6.897975 10.052165 2.545247 15 C 1.294837 4.943180 6.469114 8.866298 2.533184 16 C 5.509675 4.078851 4.236193 12.895688 2.562384 17 C 5.449970 3.631913 4.538968 12.153013 2.550188 18 C 1.380146 6.083398 7.830940 6.863178 4.398810 19 C 6.836026 4.971716 4.698935 14.188377 3.855027 20 C 6.787097 4.600593 4.975266 13.505620 3.841294 21 C 6.083257 2.198704 1.321113 12.468739 3.526668 22 C 2.314811 6.483279 7.928774 7.765426 4.756481 23 C 7.360228 5.165078 5.029906 14.439220 4.321657 24 C 2.458583 6.850406 8.760821 5.388366 5.516178 25 C 6.519627 1.322211 1.355001 12.063582 4.072532 26 C 3.738124 8.050631 9.872801 4.831491 6.807089 27 C 2.836733 6.661436 8.755150 4.834420 5.569666 28 C 4.875245 8.935537 10.846583 3.508632 7.909185 29 C 4.221006 7.702943 9.836940 3.510697 6.868972 30 C 5.067929 8.779913 10.830034 2.596129 7.935765 31 C 6.472270 9.935670 12.011086 1.157693 9.264841 32 H 3.327988 4.937062 5.916054 10.937984 2.141586 33 H 3.008467 2.718534 4.206162 9.440983 2.157511 34 H 3.970264 3.301659 3.915421 11.023424 2.200258 35 H 2.739543 5.327522 7.091281 9.251132 2.806107 36 H 4.027291 5.484960 6.791285 11.008434 2.765078 37 H 3.217710 6.406599 7.851176 10.085489 3.493784 38 H 3.787319 2.055985 4.156654 9.706719 1.936221 39 H 5.211061 3.592986 4.925136 11.439180 2.720076 40 H 7.578509 5.772203 5.175246 15.037596 4.716122 41 H 7.525460 5.219540 5.625376 13.909779 4.717131 42 H 6.380237 3.225978 2.153127 13.024814 3.915782 43 H 3.357113 7.312641 8.653655 7.729466 5.767027 44 H 7.255870 2.101734 2.149595 12.312950 4.911033 45 H 4.091235 8.449754 10.113314 5.636344 7.096425 46 H 2.460356 5.891753 8.049185 5.655991 4.780320 47 H 5.841307 9.895451 11.743873 3.485313 8.892966 48 H 4.856578 7.845569 10.043601 3.488452 7.200753 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507032 2.880907 3.858387 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861017 4.489589 17 C 3.542055 3.664406 1.395382 3.579565 4.885486 18 C 3.669599 4.402609 5.874946 4.267589 2.215947 19 C 4.442734 4.372973 2.449243 4.874267 5.824132 20 C 4.716666 4.819877 2.436325 4.643606 6.140347 21 C 4.798556 2.529156 3.432014 6.006004 5.385176 22 C 3.914222 4.490107 6.155120 4.777226 2.434981 23 C 5.055257 5.077693 2.789881 5.174566 6.508718 24 C 4.936171 5.543180 7.011897 5.306605 3.583483 25 C 5.598204 3.471860 4.012540 6.514084 6.175618 26 C 6.157458 6.692710 8.310455 6.564340 4.720320 27 C 5.214996 5.784334 7.011207 5.353032 4.121105 28 C 7.350317 7.827039 9.413139 7.635970 5.970097 29 C 6.577812 7.063589 8.284031 6.618837 5.506841 30 C 7.530645 7.988485 9.401572 7.659507 6.298418 31 C 8.914324 9.324810 10.709420 8.971038 7.718790 32 H 1.095429 2.815031 2.635602 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178865 2.634323 34 H 2.720604 1.090055 2.898665 4.204883 3.016947 35 H 2.157481 4.159943 3.523224 1.090374 2.728725 36 H 2.170180 4.240169 2.699061 1.092432 3.442348 37 H 2.162927 4.697371 4.014276 1.092066 2.724397 38 H 3.225215 2.442729 2.695301 3.756873 3.746368 39 H 3.722609 3.918790 2.131554 3.558778 4.902929 40 H 5.163318 5.044050 3.425830 5.671133 6.474742 41 H 5.596467 5.740630 3.423493 5.335344 6.995431 42 H 4.941305 2.862469 3.749863 6.234157 5.516849 43 H 4.949645 5.348134 7.151084 5.826768 3.494799 44 H 6.458198 4.454804 4.800433 7.240782 7.035367 45 H 6.334832 6.870419 8.579525 6.860262 4.840765 46 H 4.564551 5.169198 6.155745 4.606618 3.715715 47 H 8.289911 8.738987 10.402940 8.606394 6.867292 48 H 7.048060 7.497467 8.533757 6.958071 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766196 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395264 4.195146 6.845467 4.125615 4.815664 22 C 6.639804 7.243175 1.368150 7.994416 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899682 7.743327 1.475005 9.248444 9.114738 25 C 4.528069 4.168435 7.366842 5.127889 4.802071 26 C 9.115707 9.104485 2.508686 10.478129 10.471451 27 C 8.083084 7.509235 2.482378 9.381948 8.883233 28 C 10.309371 10.096721 3.779164 11.663757 11.475753 29 C 9.405352 8.679569 3.761819 10.686187 10.041451 30 C 10.439410 9.907372 4.267073 11.758590 11.281681 31 C 11.792806 11.132546 5.705491 13.096805 12.495912 32 H 2.764082 3.831334 4.316128 3.979549 4.794490 33 H 4.122070 4.472017 3.632997 5.449173 5.724042 34 H 2.942732 4.213631 4.649251 4.232337 5.214211 35 H 4.573045 3.784628 4.058826 5.593241 4.949811 36 H 3.411245 2.946139 5.332220 4.186755 3.798867 37 H 4.591623 4.581282 4.295049 5.548313 5.534790 38 H 3.968099 2.869797 4.905277 5.021220 4.183400 39 H 3.353201 1.083702 6.545971 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325609 4.698811 7.067310 3.990333 5.210518 43 H 7.553858 8.277740 2.212282 8.899480 9.537670 44 H 5.402875 4.689232 8.110831 5.874904 5.206810 45 H 9.241428 9.497649 2.735819 10.606276 10.838649 46 H 7.310407 6.540991 2.668080 8.565038 7.904691 47 H 11.247507 11.131482 4.656820 12.610475 12.508956 48 H 9.743491 8.762312 4.632232 10.969241 10.090140 21 22 23 24 25 21 C 0.000000 22 C 6.816159 0.000000 23 C 4.762111 8.816982 0.000000 24 C 7.901837 2.538139 9.764026 0.000000 25 C 2.088854 7.688332 5.225826 8.135778 0.000000 26 C 8.987634 3.027548 11.067960 1.400711 9.302585 27 C 8.057230 3.765482 9.706738 1.400391 7.941330 28 C 10.057393 4.409036 12.169333 2.421374 10.168802 29 C 9.232994 4.947561 10.940982 2.420740 8.936004 30 C 10.168121 5.206443 12.112121 2.792238 10.002133 31 C 11.427089 6.620813 13.389056 4.230673 11.116506 32 H 4.774403 4.233342 4.826703 5.696608 5.926569 33 H 3.249124 3.803888 6.104296 4.655681 3.886931 34 H 2.645452 4.416689 5.193218 5.935330 4.133626 35 H 6.318069 4.859673 5.718615 4.846715 6.505312 36 H 5.991701 5.799786 4.319039 6.367233 6.458167 37 H 6.878988 4.684608 5.937455 5.333848 7.534818 38 H 3.772114 5.614034 5.071898 5.602342 3.255207 39 H 4.692594 7.214053 3.374032 7.352016 4.258939 40 H 4.573316 8.508895 2.162246 9.975549 5.821592 41 H 5.656089 9.385067 2.140268 9.782910 5.322696 42 H 1.081180 6.835794 4.883559 8.238872 3.149780 43 H 7.533679 1.079755 9.785979 2.942350 8.472280 44 H 3.132769 8.540835 5.760216 8.750983 1.080327 45 H 9.139622 2.733130 11.313742 2.160954 9.677025 46 H 7.408336 4.024975 8.793189 2.145000 7.176577 47 H 10.934876 5.075454 13.165319 3.406412 11.108112 48 H 9.558174 5.889548 11.092602 3.405886 9.034379 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808079 6.145212 8.076335 7.524012 8.389055 33 H 5.762443 4.920433 6.855362 6.162418 7.026956 34 H 6.969707 6.395015 8.198057 7.714328 8.525830 35 H 6.166443 4.641370 7.104282 5.823548 6.957313 36 H 7.644641 6.332821 8.698409 7.566153 8.664109 37 H 6.465129 5.533094 7.557154 6.773158 7.691357 38 H 6.942752 5.234915 7.799454 6.320840 7.528893 39 H 8.742887 6.938970 9.627179 8.017324 9.304929 40 H 11.146983 10.216028 12.381071 11.547094 12.564306 41 H 11.163831 9.421963 12.094909 10.501556 11.793971 42 H 9.254925 8.556959 10.405145 9.788116 10.647077 43 H 2.921791 4.302925 4.252731 5.302095 5.281052 44 H 9.923949 8.412351 10.688757 9.297072 10.401701 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350932 3.339257 0.000000 34 H 9.903358 2.571713 1.783319 0.000000 35 H 8.205779 3.061775 4.243977 4.689972 0.000000 36 H 9.947365 2.508141 4.738790 4.530846 1.778305 37 H 9.003879 2.491090 4.902686 4.834320 1.775048 38 H 8.707041 4.038076 2.552164 3.501181 3.437441 39 H 10.461395 4.281567 4.512044 4.671561 3.441021 40 H 13.929012 4.518518 6.127573 4.698460 6.482439 41 H 12.944395 5.766870 6.579903 6.222663 5.499220 42 H 11.953221 4.682259 3.641794 2.538197 6.704513 43 H 6.623934 5.170863 4.620509 5.178650 5.922194 44 H 11.427139 6.866351 4.775777 5.185238 7.120092 45 H 4.588471 6.831246 5.977668 6.980157 6.623201 46 H 4.604583 5.578311 4.409431 5.890617 3.798524 47 H 2.671784 8.954808 7.755287 9.041895 8.119801 48 H 2.672732 8.058495 6.643930 8.252388 6.052140 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793306 0.000000 39 H 3.060511 4.610967 2.410150 0.000000 40 H 5.014070 6.223902 5.995098 4.955109 0.000000 41 H 4.447170 6.218915 4.745805 2.505543 4.295545 42 H 6.216407 6.996439 4.582062 5.353160 4.200749 43 H 6.845476 5.663106 6.591563 8.268997 9.347204 44 H 7.142478 8.295391 3.773780 4.623090 6.596854 45 H 7.947906 6.665366 7.468857 9.248052 11.187213 46 H 5.510884 4.938917 4.308338 5.914426 9.450801 47 H 9.680918 8.464161 8.835994 10.687833 13.290746 48 H 7.818575 7.195801 6.409001 7.994773 11.886855 41 42 43 44 45 41 H 0.000000 42 H 6.136552 0.000000 43 H 10.426695 7.484584 0.000000 44 H 5.529352 4.165666 9.327973 0.000000 45 H 11.602004 9.284497 2.275470 10.377695 0.000000 46 H 8.398315 7.975491 4.768209 7.616768 4.293026 47 H 13.148806 11.235924 4.712158 11.638153 2.464149 48 H 10.446153 10.204608 6.321620 9.280149 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232709865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000002970 -0.000001643 2 9 0.000000043 -0.000002348 -0.000001007 3 9 0.000000085 0.000001185 -0.000001075 4 8 0.000000044 0.000001386 0.000000519 5 7 -0.000000101 -0.000001180 0.000002591 6 7 -0.000000130 -0.000000215 -0.000001175 7 7 -0.000000168 0.000000248 0.000003383 8 7 -0.000000226 -0.000001289 0.000004210 9 7 -0.000000086 0.000002610 0.000001140 10 6 -0.000000047 0.000000077 -0.000000190 11 6 0.000000157 -0.000000506 -0.000001648 12 6 -0.000000126 -0.000001296 0.000001028 13 6 -0.000000003 0.000000331 -0.000000226 14 6 0.000000205 0.000001029 -0.000002794 15 6 0.000000162 -0.000001037 -0.000001613 16 6 0.000000040 -0.000000828 -0.000000832 17 6 0.000000007 0.000001837 -0.000000182 18 6 -0.000000009 -0.000001085 -0.000000937 19 6 0.000000150 -0.000000611 -0.000000968 20 6 0.000000085 0.000002154 -0.000000444 21 6 -0.000000319 -0.000001849 0.000002856 22 6 0.000000006 -0.000002698 -0.000001137 23 6 -0.000000019 0.000000876 -0.000000837 24 6 0.000000059 -0.000000273 -0.000000496 25 6 -0.000000360 0.000000209 0.000004264 26 6 0.000000158 -0.000001116 -0.000000549 27 6 0.000000016 0.000001324 -0.000000083 28 6 0.000000107 -0.000000253 -0.000000370 29 6 0.000000116 0.000002041 0.000000428 30 6 -0.000000026 0.000001191 0.000000400 31 6 -0.000000120 0.000001996 0.000000832 32 1 0.000000134 -0.000001363 -0.000002214 33 1 -0.000000086 -0.000001352 0.000001451 34 1 -0.000000040 -0.000002473 0.000000567 35 1 0.000000138 0.000001907 -0.000002292 36 1 0.000000196 0.000001452 -0.000002993 37 1 0.000000242 0.000000660 -0.000003929 38 1 -0.000000100 0.000001491 0.000001539 39 1 -0.000000007 0.000002784 0.000000104 40 1 0.000000064 -0.000001570 -0.000001363 41 1 0.000000027 0.000003314 -0.000000311 42 1 -0.000000122 -0.000003029 0.000002404 43 1 0.000000074 -0.000003584 -0.000001198 44 1 -0.000000297 0.000000986 0.000005217 45 1 0.000000029 -0.000002288 -0.000001066 46 1 -0.000000043 0.000001849 0.000000072 47 1 -0.000000037 -0.000000934 -0.000000310 48 1 -0.000000042 0.000003208 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005217 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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= -5.68D-11 DEPred=-1.11D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.34531672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 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-1.02199 D11 1.05302 -0.00000 0.00000 -0.00001 -0.00001 1.05302 D12 3.12430 -0.00000 0.00000 -0.00001 -0.00001 3.12429 D13 1.96280 -0.00000 0.00000 -0.00001 -0.00001 1.96279 D14 -2.24538 -0.00000 0.00000 -0.00001 -0.00001 -2.24539 D15 -0.17411 -0.00000 0.00000 -0.00001 -0.00001 -0.17412 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12817 0.00000 0.00000 0.00001 0.00001 0.12817 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 0.00000 0.00000 0.01678 D27 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 -0.00001 -0.00001 -0.91056 D31 1.23835 -0.00000 0.00000 -0.00001 -0.00001 1.23834 D32 -2.99445 -0.00000 0.00000 -0.00001 -0.00001 -2.99446 D33 -2.97652 -0.00000 0.00000 -0.00001 -0.00001 -2.97653 D34 -0.82762 -0.00000 0.00000 -0.00001 -0.00001 -0.82763 D35 1.22277 -0.00000 0.00000 -0.00001 -0.00001 1.22276 D36 1.18330 0.00000 0.00000 -0.00001 -0.00001 1.18330 D37 -2.95098 -0.00000 0.00000 -0.00001 -0.00001 -2.95099 D38 -0.90059 0.00000 0.00000 -0.00001 -0.00001 -0.90060 D39 1.29234 0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 -0.00000 0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 -0.00000 0.00000 -0.00000 -0.00000 -2.89807 D42 -2.94350 0.00000 0.00000 -0.00000 -0.00000 -2.94350 D43 1.25913 0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85073 0.00000 0.00000 -0.00000 -0.00000 -0.85074 D45 -0.83196 -0.00000 0.00000 -0.00000 -0.00000 -0.83196 D46 -2.91251 -0.00000 0.00000 -0.00000 -0.00000 -2.91251 D47 1.26081 -0.00000 0.00000 -0.00000 -0.00000 1.26080 D48 -3.03598 -0.00000 0.00000 -0.00000 -0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 -0.00000 -0.00000 0.10900 D50 1.18991 -0.00000 0.00000 -0.00000 -0.00000 1.18990 D51 -1.94830 -0.00000 0.00000 -0.00000 -0.00000 -1.94830 D52 -0.92877 -0.00000 0.00000 -0.00000 -0.00000 -0.92877 D53 2.21622 -0.00000 0.00000 -0.00000 -0.00000 2.21621 D54 1.10974 0.00000 0.00000 -0.00000 -0.00000 1.10973 D55 -0.99053 0.00000 0.00000 -0.00000 -0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 -0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86268 0.00000 0.00000 -0.00000 -0.00000 1.86267 D64 -1.27727 -0.00000 0.00000 -0.00000 -0.00000 -1.27728 D65 -2.26063 0.00000 0.00000 -0.00000 -0.00000 -2.26063 D66 0.88260 -0.00000 0.00000 -0.00000 -0.00000 0.88260 D67 -0.17239 -0.00000 0.00000 -0.00000 -0.00000 -0.17240 D68 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13615 -0.00000 0.00000 0.00000 0.00000 -3.13615 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D77 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D78 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 0.00000 0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 -0.00000 -0.00000 0.00597 D86 -3.12540 -0.00000 0.00000 0.00000 0.00000 -3.12539 D87 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D89 -2.95286 0.00000 0.00000 0.00003 0.00003 -2.95284 D90 0.18906 0.00000 0.00000 0.00002 0.00002 0.18909 D91 0.19839 0.00000 0.00000 0.00003 0.00003 0.19842 D92 -2.94286 0.00000 0.00000 0.00003 0.00003 -2.94284 D93 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 0.00000 0.00000 0.00000 -0.00309 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11838 D105 3.13404 0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.661661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570289 2.611276 2 9 0 -3.549744 -0.898619 1.750510 3 9 0 -6.946876 -0.979040 -1.466057 4 8 0 -0.786283 0.289487 -1.237561 5 7 0 -2.181892 2.002424 0.774042 6 7 0 1.563627 -1.046312 0.241181 7 7 0 -1.975598 2.737078 -0.338040 8 7 0 -3.800805 3.472926 0.762436 9 7 0 8.679460 0.813923 -1.719945 10 6 0 -1.504199 -0.187918 -0.127174 11 6 0 -0.870559 -1.549400 0.280156 12 6 0 -1.370798 0.828623 1.032156 13 6 0 -2.977450 -0.400217 -0.488847 14 6 0 -0.778641 -2.495180 -0.919886 15 6 0 0.492557 -1.364302 0.895621 16 6 0 -3.933675 -0.750496 0.461861 17 6 0 -3.426301 -0.253475 -1.801893 18 6 0 2.660456 -0.940686 1.072213 19 6 0 -5.271356 -0.950462 0.169951 20 6 0 -4.760414 -0.446056 -2.148551 21 6 0 -3.280115 2.444259 1.407466 22 6 0 2.403996 -1.185999 2.393533 23 6 0 -5.659031 -0.791076 -1.152014 24 6 0 3.964017 -0.574784 0.486992 25 6 0 -2.969842 3.607837 -0.299322 26 6 0 5.149481 -0.668234 1.227217 27 6 0 4.019606 -0.123460 -0.837513 28 6 0 6.364288 -0.309992 0.664858 29 6 0 5.230597 0.235723 -1.410068 30 6 0 6.406782 0.144757 -0.658324 31 6 0 7.665775 0.515510 -1.247031 32 1 0 -1.528069 -1.981991 1.042068 33 1 0 -0.323305 1.131713 1.105271 34 1 0 -1.695452 0.405591 1.982874 35 1 0 -0.109859 -2.072035 -1.669949 36 1 0 -1.764804 -2.646815 -1.364742 37 1 0 -0.385486 -3.463408 -0.602754 38 1 0 -1.011309 1.229683 -1.350456 39 1 0 -2.700290 0.009854 -2.562141 40 1 0 -5.980350 -1.217491 0.943274 41 1 0 -5.107033 -0.333116 -3.168526 42 1 0 -3.647034 1.993287 2.319028 43 1 0 3.081736 -1.154218 3.233490 44 1 0 -3.091954 4.364684 -1.060490 45 1 0 5.129107 -1.036085 2.247528 46 1 0 3.099800 -0.057638 -1.406870 47 1 0 7.281034 -0.385255 1.238733 48 1 0 5.272553 0.587506 -2.434802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431597 0.000000 3 F 8.725998 4.679025 0.000000 4 O 4.540694 4.239915 6.293987 0.000000 5 N 4.970702 3.352695 6.050804 2.988047 0.000000 6 N 2.561569 5.333522 8.680314 3.081089 4.858770 7 N 5.886841 4.478647 6.308372 2.866062 1.348703 8 N 7.036964 4.488845 5.889307 4.818881 2.187096 9 N 9.348561 12.826936 15.730910 9.492524 11.207206 10 C 3.803956 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124658 6.347928 2.385806 3.818242 12 C 3.567361 2.871794 6.371919 2.404982 1.449933 13 C 4.983808 2.364454 4.128718 2.416087 2.828512 14 C 3.955601 4.166418 6.375273 2.802738 5.006690 15 C 1.746355 4.157871 7.814800 2.986789 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277921 17 C 6.213849 3.612619 3.610218 2.753720 3.643223 18 C 2.536359 6.247275 9.937057 4.327630 5.674428 19 C 6.522563 2.337692 2.341945 4.861527 4.316161 20 C 7.364252 4.107702 2.351698 4.143024 4.602757 21 C 5.811139 3.371234 5.781111 4.225921 1.342587 22 C 1.716544 5.995256 10.118205 5.053690 5.815425 23 C 7.468893 3.589610 1.338842 4.991854 4.858377 24 C 3.982971 7.626136 11.091681 5.127025 6.670577 25 C 7.006175 4.984601 6.182030 4.081626 2.085743 26 C 4.703887 8.717995 12.396458 6.498127 7.815806 27 C 4.970800 8.037027 11.017750 4.840158 6.750931 28 C 6.078688 9.990653 13.497240 7.423559 8.854173 29 C 6.288975 9.400552 12.238040 6.019592 7.926952 30 C 6.759037 10.296773 13.425182 7.217800 8.903253 31 C 8.193334 11.694994 14.690515 8.455085 10.162293 32 H 2.792830 2.400574 6.054756 3.302509 4.046589 33 H 3.272717 3.866329 7.412064 2.532302 2.078990 34 H 3.202503 2.278895 6.433489 3.348323 2.061013 35 H 4.394525 4.990918 6.926833 2.494252 5.183399 36 H 4.823692 3.993369 5.444778 3.097668 5.134567 37 H 3.897750 4.704096 7.068890 3.827249 5.915907 38 H 5.159522 4.537545 6.334253 0.973320 2.545758 39 H 6.413490 4.488413 4.495865 2.344383 3.920355 40 H 6.938330 2.580921 2.606896 5.831411 4.982446 41 H 8.317809 5.190555 2.588559 4.773379 5.436454 42 H 5.663625 2.948864 5.835285 4.871976 2.129250 43 H 2.453451 6.800081 11.076529 6.085733 6.612039 44 H 7.964290 5.984451 6.601537 4.685585 3.126338 45 H 4.431238 8.694158 12.634213 6.992483 8.053224 46 H 4.896683 7.408963 10.089012 3.905227 6.074249 47 H 6.782671 10.855009 14.494892 8.465749 9.770564 48 H 7.114452 9.877162 12.357466 6.183178 8.238169 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033658 2.254750 0.000000 9 N 7.611935 10.915055 12.999596 0.000000 10 C 3.206880 2.970233 4.412208 10.356037 0.000000 11 C 2.485937 4.469583 5.834612 10.039351 1.555972 12 C 3.570977 2.425989 3.601391 10.420267 1.547642 13 C 4.644541 3.296827 4.152692 11.784451 1.531779 14 C 2.988899 5.398868 6.897968 10.052160 2.545247 15 C 1.294836 4.943179 6.469116 8.866297 2.533184 16 C 5.509677 4.078858 4.236188 12.895691 2.562384 17 C 5.449966 3.631917 4.538954 12.153004 2.550188 18 C 1.380146 6.083400 7.830953 6.863178 4.398811 19 C 6.836027 4.971724 4.698928 14.188376 3.855027 20 C 6.787093 4.600598 4.975250 13.505608 3.841294 21 C 6.083268 2.198704 1.321112 12.468766 3.526664 22 C 2.314811 6.483276 7.928784 7.765425 4.756482 23 C 7.360226 5.165085 5.029894 14.439213 4.321658 24 C 2.458583 6.850411 8.760838 5.388365 5.516180 25 C 6.519631 1.322211 1.355001 12.063596 4.072530 26 C 3.738122 8.050648 9.872834 4.831491 6.807095 27 C 2.836735 6.661428 8.755150 4.834419 5.569664 28 C 4.875244 8.935554 10.846617 3.508631 7.909191 29 C 4.221008 7.702939 9.836944 3.510697 6.868971 30 C 5.067929 8.779920 10.830055 2.596129 7.935768 31 C 6.472270 9.935678 12.011108 1.157693 9.264843 32 H 3.327987 4.937063 5.916049 10.937984 2.141587 33 H 3.008480 2.718532 4.206165 9.441006 2.157512 34 H 3.970279 3.301659 3.915421 11.023447 2.200257 35 H 2.739541 5.327526 7.091274 9.251128 2.806107 36 H 4.027289 5.484967 6.791275 11.008430 2.765079 37 H 3.217705 6.406602 7.851170 10.085481 3.493784 38 H 3.787316 2.055986 4.156650 9.706718 1.936222 39 H 5.211055 3.592987 4.925120 11.439166 2.720076 40 H 7.578511 5.772212 5.175242 15.037599 4.716122 41 H 7.525454 5.219544 5.625358 13.909762 4.717131 42 H 6.380250 3.225978 2.153127 13.024847 3.915775 43 H 3.357114 7.312636 8.653667 7.729464 5.767027 44 H 7.255871 2.101734 2.149595 12.312959 4.911032 45 H 4.091232 8.449778 10.113358 5.636344 7.096432 46 H 2.460361 5.891731 8.049168 5.655991 4.780314 47 H 5.841305 9.895474 11.743916 3.485311 8.892973 48 H 4.856581 7.845557 10.043595 3.488452 7.200750 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489592 17 C 3.542057 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402621 5.874947 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874258 5.824135 20 C 4.716668 4.819875 2.436325 4.643602 6.140347 21 C 4.798552 2.529156 3.432004 6.005997 5.385181 22 C 3.914223 4.490114 6.155122 4.777225 2.434981 23 C 5.055257 5.077693 2.789881 5.174559 6.508719 24 C 4.936171 5.543195 7.011897 5.306602 3.583483 25 C 5.598203 3.471859 4.012539 6.514083 6.175618 26 C 6.157456 6.692733 8.310459 6.564329 4.720319 27 C 5.214998 5.784340 7.011202 5.353037 4.121107 28 C 7.350316 7.827063 9.413142 7.635960 5.970096 29 C 6.577814 7.063598 8.284027 6.618840 5.506842 30 C 7.530645 7.988501 9.401571 7.659502 6.298418 31 C 8.914324 9.324827 10.709419 8.971033 7.718790 32 H 1.095429 2.815028 2.635606 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178869 2.634326 34 H 2.720605 1.090055 2.898664 4.204882 3.016956 35 H 2.157481 4.159947 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697371 4.014273 1.092066 2.724396 38 H 3.225215 2.442729 2.695302 3.756877 3.746363 39 H 3.722612 3.918788 2.131554 3.558782 4.902927 40 H 5.163317 5.044051 3.425830 5.671123 6.474746 41 H 5.596469 5.740629 3.423493 5.335342 6.995430 42 H 4.941299 2.862469 3.749848 6.234146 5.516855 43 H 4.949646 5.348139 7.151087 5.826768 3.494799 44 H 6.458198 4.454804 4.800434 7.240782 7.035366 45 H 6.334828 6.870447 8.579531 6.860244 4.840762 46 H 4.564555 5.169193 6.155737 4.606632 3.715717 47 H 8.289908 8.739015 10.402944 8.606380 6.867291 48 H 7.048063 7.497470 8.533750 6.958079 6.144073 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755073 1.391803 8.104770 2.427126 0.000000 21 C 3.395257 4.195132 6.845483 4.125605 4.815648 22 C 6.639812 7.243174 1.368150 7.994425 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899687 7.743322 1.475005 9.248447 9.114733 25 C 4.528072 4.168430 7.366846 5.127892 4.802066 26 C 9.115716 9.104481 2.508686 10.478135 10.471447 27 C 8.083083 7.509225 2.482378 9.381945 8.883222 28 C 10.309379 10.096716 3.779164 11.663762 11.475747 29 C 9.405351 8.679558 3.761819 10.686184 10.041438 30 C 10.439413 9.907364 4.267072 11.758591 11.281671 31 C 11.792809 11.132537 5.705491 13.096805 12.495901 32 H 2.764085 3.831341 4.316128 3.979553 4.794497 33 H 4.122070 4.472017 3.633009 5.449174 5.724042 34 H 2.942731 4.213629 4.649268 4.232336 5.214209 35 H 4.573035 3.784621 4.058823 5.593230 4.949801 36 H 3.411232 2.946141 5.332218 4.186741 3.798865 37 H 4.591616 4.581283 4.295044 5.548305 5.534789 38 H 3.968101 2.869798 4.905271 5.021222 4.183401 39 H 3.353201 1.083702 6.545964 3.872585 2.150121 40 H 2.153769 3.871490 8.646200 1.082591 3.412146 41 H 3.838057 2.167692 8.870563 3.399051 1.083166 42 H 3.325594 4.698793 7.067331 3.990315 5.210496 43 H 7.553868 8.277740 2.212282 8.899491 9.537672 44 H 5.402880 4.689229 8.110832 5.874910 5.206809 45 H 9.241439 9.497647 2.735819 10.606286 10.838647 46 H 7.310402 6.540978 2.668080 8.565031 7.904677 47 H 11.247517 11.131478 4.656820 12.610482 12.508951 48 H 9.743487 8.762299 4.632232 10.969235 10.090125 21 22 23 24 25 21 C 0.000000 22 C 6.816174 0.000000 23 C 4.762097 8.816988 0.000000 24 C 7.901857 2.538138 9.764024 0.000000 25 C 2.088854 7.688334 5.225825 8.135786 0.000000 26 C 8.987669 3.027550 11.067961 1.400711 9.302608 27 C 8.057236 3.765480 9.706731 1.400392 7.941323 28 C 10.057429 4.409037 12.169332 2.421374 10.168825 29 C 9.233004 4.947559 10.940974 2.420740 8.936001 30 C 10.168145 5.206442 12.112116 2.792237 10.002144 31 C 11.427115 6.620812 13.389050 4.230673 11.116519 32 H 4.774397 4.233343 4.826710 5.696608 5.926568 33 H 3.249127 3.803890 6.104296 4.655698 3.886931 34 H 2.645452 4.416704 5.193217 5.935350 4.133626 35 H 6.318063 4.859672 5.718604 4.846712 6.505311 36 H 5.991689 5.799785 4.319030 6.367230 6.458166 37 H 6.878982 4.684607 5.937450 5.333842 7.534817 38 H 3.772110 5.614026 5.071899 5.602338 3.255204 39 H 4.692580 7.214049 3.374032 7.352006 4.258930 40 H 4.573309 8.508907 2.162246 9.975555 5.821597 41 H 5.656072 9.385066 2.140269 9.782901 5.322690 42 H 1.081180 6.835815 4.883538 8.238897 3.149780 43 H 7.533695 1.079755 9.785987 2.942349 8.472281 44 H 3.132769 8.540833 5.760219 8.750987 1.080327 45 H 9.139668 2.733134 11.313746 2.160954 9.677058 46 H 7.408326 4.024972 8.793179 2.145000 7.176554 47 H 10.934921 5.075456 13.165320 3.406412 11.108144 48 H 9.558174 5.889546 11.092591 3.405887 9.034366 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808077 6.145214 8.076333 7.524014 8.389055 33 H 5.762471 4.920441 6.855390 6.162430 7.026978 34 H 6.969736 6.395026 8.198087 7.714341 8.525852 35 H 6.166432 4.641376 7.104272 5.823551 6.957309 36 H 7.644631 6.332827 8.698399 7.566156 8.664105 37 H 6.465111 5.533100 7.557137 6.773162 7.691349 38 H 6.942754 5.234904 7.799457 6.320831 7.528890 39 H 8.742880 6.938956 9.627169 8.017310 9.304917 40 H 11.146993 10.216028 12.381080 11.547094 12.564309 41 H 11.163823 9.421949 12.094898 10.501540 11.793956 42 H 9.254967 8.556970 10.405187 9.788131 10.647107 43 H 2.921794 4.302921 4.252733 5.302091 5.281050 44 H 9.923967 8.412339 10.688776 9.297063 10.401707 45 H 1.084787 3.403139 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350954 3.339252 0.000000 34 H 9.903380 2.571708 1.783319 0.000000 35 H 8.205774 3.061776 4.243985 4.689974 0.000000 36 H 9.947361 2.508141 4.738793 4.530842 1.778305 37 H 9.003871 2.491091 4.902688 4.834319 1.775048 38 H 8.707040 4.038077 2.552165 3.501181 3.437445 39 H 10.461382 4.281574 4.512043 4.671559 3.441018 40 H 13.929015 4.518520 6.127574 4.698459 6.482426 41 H 12.944379 5.766878 6.579903 6.222660 5.499211 42 H 11.953252 4.682250 3.641797 2.538198 6.704505 43 H 6.623932 5.170864 4.620509 5.178665 5.922194 44 H 11.427147 6.866351 4.775776 5.185239 7.120091 45 H 4.588472 6.831242 5.977700 6.980192 6.623185 46 H 4.604583 5.578315 4.409427 5.890618 3.798541 47 H 2.671783 8.954805 7.755319 9.041929 8.119788 48 H 2.672732 8.058499 6.643937 8.252396 6.052149 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793309 0.000000 39 H 3.060521 4.610972 2.410149 0.000000 40 H 5.014053 6.223893 5.995100 4.955109 0.000000 41 H 4.447171 6.218916 4.745806 2.505543 4.295544 42 H 6.216389 6.996429 4.582057 5.353142 4.200733 43 H 6.845476 5.663105 6.591553 8.268992 9.347219 44 H 7.142480 8.295391 3.773778 4.623084 6.596862 45 H 7.947890 6.665339 7.468863 9.248046 11.187226 46 H 5.510897 4.938936 4.308317 5.914410 9.450796 47 H 9.680905 8.464138 8.836000 10.687824 13.290757 48 H 7.818584 7.195812 6.408988 7.994756 11.886852 41 42 43 44 45 41 H 0.000000 42 H 6.136530 0.000000 43 H 10.426695 7.484609 0.000000 44 H 5.529348 4.165667 9.327969 0.000000 45 H 11.601999 9.284549 2.275479 10.377723 0.000000 46 H 8.398299 7.975485 4.768203 7.616740 4.293026 47 H 13.148797 11.235976 4.712161 11.638180 2.464150 48 H 10.446134 10.204614 6.321615 9.280129 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231434679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3499 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 -0.000000005 -0.000003138 -0.000001758 2 9 0.000000062 -0.000002312 -0.000000915 3 9 0.000000074 0.000001174 -0.000001054 4 8 -0.000000095 0.000001359 0.000000400 5 7 -0.000000119 -0.000000954 0.000002348 6 7 0.000000232 -0.000000182 -0.000001007 7 7 -0.000000301 0.000000180 0.000003042 8 7 -0.000000317 -0.000001118 0.000004140 9 7 0.000000038 0.000002748 0.000001117 10 6 0.000000111 -0.000000085 -0.000000050 11 6 0.000000076 -0.000000346 -0.000001709 12 6 -0.000000065 -0.000001422 0.000001102 13 6 0.000000138 0.000000393 -0.000000504 14 6 0.000000190 0.000000997 -0.000002809 15 6 0.000000099 -0.000000987 -0.000001386 16 6 -0.000000008 -0.000000922 -0.000000607 17 6 -0.000000029 0.000001845 -0.000000280 18 6 0.000000057 -0.000001078 -0.000001123 19 6 -0.000000060 -0.000000609 -0.000001107 20 6 -0.000000027 0.000002128 -0.000000371 21 6 -0.000000214 -0.000001915 0.000003101 22 6 0.000000123 -0.000002584 -0.000001298 23 6 0.000000186 0.000000968 -0.000000904 24 6 0.000000011 -0.000000297 -0.000000556 25 6 -0.000000119 0.000000019 0.000004497 26 6 -0.000000067 -0.000001047 -0.000000653 27 6 -0.000000026 0.000001154 0.000000108 28 6 -0.000000026 -0.000000312 -0.000000159 29 6 0.000000014 0.000001994 0.000000462 30 6 0.000000091 0.000001335 0.000000233 31 6 -0.000000242 0.000001814 0.000000831 32 1 0.000000125 -0.000001355 -0.000002221 33 1 -0.000000132 -0.000001308 0.000001433 34 1 -0.000000076 -0.000002500 0.000000647 35 1 0.000000157 0.000001938 -0.000002305 36 1 0.000000186 0.000001454 -0.000002984 37 1 0.000000254 0.000000663 -0.000003941 38 1 -0.000000085 0.000001498 0.000001580 39 1 0.000000024 0.000002756 0.000000129 40 1 0.000000091 -0.000001568 -0.000001321 41 1 0.000000062 0.000003310 -0.000000264 42 1 -0.000000187 -0.000002987 0.000002493 43 1 0.000000050 -0.000003573 -0.000001196 44 1 -0.000000338 0.000000974 0.000005222 45 1 0.000000066 -0.000002227 -0.000001072 46 1 0.000000048 0.000001831 0.000000077 47 1 0.000000025 -0.000000899 -0.000000251 48 1 -0.000000047 0.000003193 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005222 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000073 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= 2.00D-11 DEPred=-6.66D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.09030547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 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2.11117 A59 2.25023 -0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12438 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 -0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07809 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 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0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.552623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745241 -1.570354 2.611247 2 9 0 -3.549731 -0.898615 1.750511 3 9 0 -6.946894 -0.979010 -1.466023 4 8 0 -0.786291 0.289477 -1.237585 5 7 0 -2.181867 2.002416 0.774041 6 7 0 1.563622 -1.046319 0.241168 7 7 0 -1.975591 2.737067 -0.338046 8 7 0 -3.800755 3.472945 0.762481 9 7 0 8.679451 0.813971 -1.719914 10 6 0 -1.504199 -0.187928 -0.127192 11 6 0 -0.870564 -1.549415 0.280126 12 6 0 -1.370779 0.828607 1.032141 13 6 0 -2.977455 -0.400215 -0.488851 14 6 0 -0.778645 -2.495183 -0.919925 15 6 0 0.492550 -1.364328 0.895598 16 6 0 -3.933674 -0.750487 0.461866 17 6 0 -3.426317 -0.253471 -1.801893 18 6 0 2.660447 -0.940705 1.072206 19 6 0 -5.271359 -0.950444 0.169969 20 6 0 -4.760435 -0.446042 -2.148539 21 6 0 -3.280065 2.444269 1.407497 22 6 0 2.403984 -1.186049 2.393519 23 6 0 -5.659044 -0.791055 -1.151993 24 6 0 3.964008 -0.574787 0.486995 25 6 0 -2.969820 3.607843 -0.299299 26 6 0 5.149457 -0.668129 1.227259 27 6 0 4.019614 -0.123555 -0.837541 28 6 0 6.364263 -0.309878 0.664906 29 6 0 5.230606 0.235638 -1.410089 30 6 0 6.406774 0.144777 -0.658309 31 6 0 7.665767 0.515542 -1.247008 32 1 0 -1.528077 -1.982011 1.042032 33 1 0 -0.323282 1.131690 1.105244 34 1 0 -1.695423 0.405574 1.982860 35 1 0 -0.109856 -2.072035 -1.669980 36 1 0 -1.764807 -2.646806 -1.364788 37 1 0 -0.385500 -3.463417 -0.602801 38 1 0 -1.011317 1.229674 -1.350477 39 1 0 -2.700311 0.009852 -2.562148 40 1 0 -5.980347 -1.217468 0.943298 41 1 0 -5.107062 -0.333101 -3.168510 42 1 0 -3.646966 1.993304 2.319069 43 1 0 3.081719 -1.154292 3.233481 44 1 0 -3.091940 4.364692 -1.060464 45 1 0 5.129073 -1.035898 2.247598 46 1 0 3.099821 -0.057811 -1.406927 47 1 0 7.280997 -0.385057 1.238813 48 1 0 5.272574 0.587347 -2.434848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431578 0.000000 3 F 8.725982 4.679025 0.000000 4 O 4.540713 4.239915 6.293986 0.000000 5 N 4.970712 3.352689 6.050807 2.988048 0.000000 6 N 2.561569 5.333509 8.680318 3.081097 4.858748 7 N 5.886861 4.478634 6.308360 2.866060 1.348703 8 N 7.036966 4.488848 5.889340 4.818893 2.187096 9 N 9.348564 12.826913 15.730921 9.492524 11.207161 10 C 3.803963 2.866190 5.660496 1.405802 2.463546 11 C 2.836440 3.124662 6.347927 2.385806 3.818242 12 C 3.567371 2.871791 6.371920 2.404983 1.449933 13 C 4.983804 2.364455 4.128718 2.416087 2.828514 14 C 3.955593 4.166435 6.375288 2.802730 5.006691 15 C 1.746354 4.157861 7.814797 2.986800 4.301424 16 C 5.213853 1.352760 3.584477 3.725007 3.277919 17 C 6.213847 3.612619 3.610218 2.753719 3.643229 18 C 2.536360 6.247254 9.937055 4.327642 5.674405 19 C 6.522546 2.337692 2.341945 4.861527 4.316160 20 C 7.364245 4.107702 2.351698 4.143023 4.602763 21 C 5.811136 3.371239 5.781142 4.225931 1.342586 22 C 1.716544 5.995231 10.118194 5.053707 5.815415 23 C 7.468879 3.589610 1.338842 4.991853 4.858379 24 C 3.982972 7.626114 11.091684 5.127034 6.670544 25 C 7.006189 4.984594 6.182037 4.081633 2.085743 26 C 4.703887 8.717958 12.396456 6.498121 7.815724 27 C 4.970803 8.037022 11.017763 4.840182 6.750950 28 C 6.078689 9.990617 13.497240 7.423552 8.854093 29 C 6.288978 9.400545 12.238055 6.019610 7.926960 30 C 6.759041 10.296751 13.425191 7.217804 8.903214 31 C 8.193337 11.694972 14.690525 8.455087 10.162251 32 H 2.792825 2.400578 6.054744 3.302508 4.046593 33 H 3.272741 3.866327 7.412065 2.532301 2.078990 34 H 3.202500 2.278892 6.433491 3.348323 2.061013 35 H 4.394517 4.990934 6.926860 2.494247 5.183399 36 H 4.823686 3.993396 5.444797 3.097649 5.134568 37 H 3.897739 4.704109 7.068898 3.827244 5.915907 38 H 5.159546 4.537542 6.334249 0.973320 2.545760 39 H 6.413493 4.488413 4.495865 2.344382 3.920364 40 H 6.938308 2.580921 2.606896 5.831411 4.982444 41 H 8.317803 5.190555 2.588559 4.773378 5.436462 42 H 5.663613 2.948882 5.835332 4.871989 2.129250 43 H 2.453449 6.800052 11.076513 6.085754 6.612034 44 H 7.964307 5.984442 6.601538 4.685591 3.126338 45 H 4.431238 8.694112 12.634207 6.992472 8.053109 46 H 4.896688 7.408975 10.089032 3.905273 6.074322 47 H 6.782670 10.854964 14.494888 8.465736 9.770458 48 H 7.114457 9.877164 12.357487 6.183204 8.238209 6 7 8 9 10 6 N 0.000000 7 N 5.213015 0.000000 8 N 7.033638 2.254750 0.000000 9 N 7.611934 10.915025 12.999537 0.000000 10 C 3.206875 2.970229 4.412219 10.356026 0.000000 11 C 2.485938 4.469580 5.834620 10.039349 1.555972 12 C 3.570951 2.425990 3.601392 10.420227 1.547642 13 C 4.644541 3.296818 4.152713 11.784448 1.531779 14 C 2.988906 5.398861 6.897985 10.052167 2.545247 15 C 1.294837 4.943181 6.469112 8.866297 2.533184 16 C 5.509672 4.078845 4.236203 12.895681 2.562384 17 C 5.449973 3.631910 4.538986 12.153014 2.550188 18 C 1.380146 6.083392 7.830924 6.863179 4.398807 19 C 6.836024 4.971710 4.698949 14.188372 3.855027 20 C 6.787100 4.600589 4.975287 13.505624 3.841294 21 C 6.083242 2.198704 1.321113 12.468704 3.526674 22 C 2.314810 6.483283 7.928764 7.765430 4.756482 23 C 7.360229 5.165073 5.029925 14.439220 4.321657 24 C 2.458582 6.850394 8.760798 5.388366 5.516174 25 C 6.519618 1.322211 1.355001 12.063555 4.072535 26 C 3.738130 8.050581 9.872731 4.831490 6.807075 27 C 2.836724 6.661467 8.755174 4.834419 5.569672 28 C 4.875249 8.935489 10.846514 3.508631 7.909171 29 C 4.220999 7.702967 9.836956 3.510697 6.868975 30 C 5.067928 8.779897 10.830005 2.596128 7.935759 31 C 6.472268 9.935652 12.011054 1.157693 9.264833 32 H 3.327988 4.937061 5.916059 10.937983 2.141586 33 H 3.008448 2.718537 4.206160 9.440956 2.157511 34 H 3.970247 3.301660 3.915420 11.023399 2.200257 35 H 2.739545 5.327521 7.091291 9.251131 2.806109 36 H 4.027294 5.484953 6.791297 11.008434 2.765076 37 H 3.217721 6.406597 7.851184 10.085501 3.493783 38 H 3.787320 2.055985 4.156660 9.706713 1.936221 39 H 5.211065 3.592986 4.925154 11.439184 2.720076 40 H 7.578506 5.772197 5.175258 15.037590 4.716122 41 H 7.525465 5.219537 5.625399 13.909786 4.717131 42 H 6.380220 3.225978 2.153127 13.024775 3.915790 43 H 3.357114 7.312651 8.653648 7.729474 5.767029 44 H 7.255863 2.101734 2.149595 12.312925 4.911035 45 H 4.091248 8.449679 10.113213 5.636342 7.096406 46 H 2.460340 5.891830 8.049256 5.655991 4.780340 47 H 5.841313 9.895381 11.743777 3.485312 8.892946 48 H 4.856568 7.845621 10.043649 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899842 3.067488 0.000000 15 C 1.507032 2.880903 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393165 3.861025 4.489586 17 C 3.542054 3.664407 1.395382 3.579568 4.885487 18 C 3.669599 4.402596 5.874944 4.267592 2.215947 19 C 4.442735 4.372973 2.449243 4.874275 5.824129 20 C 4.716666 4.819878 2.436325 4.643610 6.140347 21 C 4.798560 2.529156 3.432026 6.006012 5.385172 22 C 3.914222 4.490103 6.155118 4.777224 2.434980 23 C 5.055256 5.077693 2.789881 5.174573 6.508716 24 C 4.936171 5.543162 7.011894 5.306610 3.583483 25 C 5.598206 3.471860 4.012545 6.514088 6.175619 26 C 6.157466 6.692665 8.310446 6.564368 4.720326 27 C 5.214988 5.784346 7.011213 5.353009 4.121100 28 C 7.350322 7.826997 9.413130 7.635993 5.970100 29 C 6.577805 7.063595 8.284036 6.618817 5.506837 30 C 7.530644 7.988465 9.401569 7.659510 6.298418 31 C 8.914322 9.324789 10.709416 8.971040 7.718789 32 H 1.095428 2.815034 2.635598 2.162006 2.117997 33 H 2.858087 1.092910 3.454346 4.178861 2.634320 34 H 2.720603 1.090055 2.898665 4.204882 3.016939 35 H 2.157480 4.159941 3.523233 1.090374 2.728723 36 H 2.170180 4.240168 2.699065 1.092432 3.442348 37 H 2.162927 4.697370 4.014277 1.092066 2.724398 38 H 3.225215 2.442731 2.695299 3.756870 3.746373 39 H 3.722607 3.918791 2.131554 3.558777 4.902931 40 H 5.163319 5.044050 3.425831 5.671143 6.474739 41 H 5.596466 5.740632 3.423493 5.335347 6.995432 42 H 4.941311 2.862469 3.749879 6.234169 5.516843 43 H 4.949644 5.348133 7.151083 5.826765 3.494798 44 H 6.458200 4.454804 4.800436 7.240785 7.035369 45 H 6.334848 6.870356 8.579513 6.860310 4.840776 46 H 4.564536 5.169240 6.155760 4.606566 3.715705 47 H 8.289919 8.738931 10.402927 8.606429 6.867298 48 H 7.048048 7.497489 8.533766 6.958034 6.144064 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625038 6.766198 0.000000 19 C 1.383686 2.788941 7.982961 0.000000 20 C 2.755074 1.391803 8.104775 2.427126 0.000000 21 C 3.395275 4.195162 6.845447 4.125628 4.815681 22 C 6.639797 7.243176 1.368151 7.994408 8.515092 23 C 2.362856 2.386721 8.612978 1.386827 1.385509 24 C 7.899676 7.743330 1.475005 9.248439 9.114742 25 C 4.528071 4.168444 7.366832 5.127892 4.802080 26 C 9.115694 9.104483 2.508687 10.478119 10.471451 27 C 8.083087 7.509244 2.482378 9.381951 8.883241 28 C 10.309358 10.096719 3.779165 11.663747 11.475753 29 C 9.405354 8.679576 3.761820 10.686189 10.041458 30 C 10.439404 9.907375 4.267074 11.758586 11.281685 31 C 11.792799 11.132547 5.705492 13.096800 12.495915 32 H 2.764080 3.831328 4.316128 3.979545 4.794484 33 H 4.122069 4.472018 3.632981 5.449173 5.724043 34 H 2.942731 4.213632 4.649233 4.232337 5.214211 35 H 4.573056 3.784639 4.058826 5.593254 4.949824 36 H 3.411256 2.946137 5.332223 4.186768 3.798869 37 H 4.591627 4.581282 4.295058 5.548317 5.534791 38 H 3.968097 2.869795 4.905281 5.021218 4.183397 39 H 3.353201 1.083702 6.545976 3.872585 2.150122 40 H 2.153769 3.871490 8.646186 1.082592 3.412146 41 H 3.838057 2.167692 8.870573 3.399051 1.083166 42 H 3.325627 4.698831 7.067286 3.990355 5.210541 43 H 7.553850 8.277742 2.212284 8.899470 9.537669 44 H 5.402875 4.689238 8.110824 5.874905 5.206817 45 H 9.241411 9.497646 2.735822 10.606264 10.838649 46 H 7.310419 6.541006 2.668079 8.565048 7.904703 47 H 11.247490 11.131477 4.656821 12.610461 12.508955 48 H 9.743497 8.762323 4.632232 10.969247 10.090150 21 22 23 24 25 21 C 0.000000 22 C 6.816147 0.000000 23 C 4.762128 8.816978 0.000000 24 C 7.901811 2.538140 9.764025 0.000000 25 C 2.088853 7.688331 5.225832 8.135762 0.000000 26 C 8.987566 3.027545 11.067956 1.400712 9.302525 27 C 8.057247 3.765489 9.706744 1.400391 7.941362 28 C 10.057327 4.409036 12.169330 2.421374 10.168743 29 C 9.233004 4.947567 10.940987 2.420740 8.936028 30 C 10.168091 5.206446 12.112122 2.792239 10.002111 31 C 11.427057 6.620817 13.389056 4.230674 11.116483 32 H 4.774409 4.233341 4.826698 5.696608 5.926572 33 H 3.249121 3.803886 6.104296 4.655658 3.886931 34 H 2.645451 4.416678 5.193218 5.935308 4.133626 35 H 6.318077 4.859669 5.718629 4.846716 6.505319 36 H 5.991712 5.799785 4.319048 6.367236 6.458169 37 H 6.878994 4.684609 5.937457 5.333861 7.534822 38 H 3.772119 5.614045 5.071894 5.602342 3.255211 39 H 4.692609 7.214058 3.374032 7.352021 4.258950 40 H 4.573328 8.508885 2.162246 9.975543 5.821593 41 H 5.656107 9.385068 2.140268 9.782916 5.322707 42 H 1.081180 6.835775 4.883583 8.238842 3.149780 43 H 7.533668 1.079755 9.785973 2.942354 8.472283 44 H 3.132769 8.540837 5.760220 8.750970 1.080327 45 H 9.139526 2.733121 11.313737 2.160955 9.676935 46 H 7.408396 4.024984 8.793199 2.144999 7.176656 47 H 10.934787 5.075450 13.165313 3.406412 11.108028 48 H 9.558211 5.889556 11.092609 3.405886 9.034435 26 27 28 29 30 26 C 0.000000 27 C 2.415885 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789083 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455737 2.456614 1.438435 32 H 6.808088 6.145204 8.076341 7.524005 8.389055 33 H 5.762388 4.920447 6.855310 6.162425 7.026932 34 H 6.969660 6.395021 8.198014 7.714328 8.525808 35 H 6.166467 4.641342 7.104302 5.823524 6.957313 36 H 7.644666 6.332797 8.698430 7.566131 8.664110 37 H 6.465177 5.533066 7.557196 6.773136 7.691368 38 H 6.942731 5.234941 7.799434 6.320859 7.528890 39 H 8.742890 6.938981 9.627181 8.017335 9.304935 40 H 11.146970 10.216030 12.381059 11.547095 12.564300 41 H 11.163836 9.421972 12.094914 10.501566 11.793978 42 H 9.254855 8.556970 10.405076 9.788120 10.647043 43 H 2.921784 4.302939 4.252729 5.302109 5.281060 44 H 9.923890 8.412387 10.688699 9.297101 10.401682 45 H 1.084787 3.403138 2.134881 3.873731 3.386858 46 H 3.392997 1.083763 3.874611 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155008 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350906 3.339260 0.000000 34 H 9.903334 2.571716 1.783319 0.000000 35 H 8.205777 3.061775 4.243969 4.689969 0.000000 36 H 9.947364 2.508142 4.738785 4.530848 1.778305 37 H 9.003890 2.491089 4.902683 4.834318 1.775048 38 H 8.707036 4.038076 2.552167 3.501183 3.437440 39 H 10.461400 4.281561 4.512045 4.671562 3.441028 40 H 13.929006 4.518515 6.127573 4.698460 6.482451 41 H 12.944402 5.766863 6.579905 6.222663 5.499233 42 H 11.953184 4.682268 3.641788 2.538196 6.704524 43 H 6.623943 5.170860 4.620513 5.178641 5.922190 44 H 11.427118 6.866352 4.775778 5.185238 7.120098 45 H 4.588470 6.831264 5.977590 6.980092 6.623245 46 H 4.604582 5.578296 4.409484 5.890649 3.798463 47 H 2.671784 8.954818 7.755219 9.041838 8.119832 48 H 2.672732 8.058483 6.643957 8.252404 6.052098 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949057 4.793305 0.000000 39 H 3.060501 4.610964 2.410148 0.000000 40 H 5.014084 6.223907 5.995095 4.955109 0.000000 41 H 4.447169 6.218914 4.745802 2.505543 4.295544 42 H 6.216425 6.996448 4.582067 5.353178 4.200770 43 H 6.845473 5.663103 6.591579 8.269003 9.347191 44 H 7.142478 8.295394 3.773783 4.623101 6.596853 45 H 7.947952 6.665444 7.468825 9.248054 11.187197 46 H 5.510833 4.938850 4.308394 5.914443 9.450810 47 H 9.680952 8.464220 8.835963 10.687832 13.290729 48 H 7.818536 7.195755 6.409035 7.994785 11.886861 41 42 43 44 45 41 H 0.000000 42 H 6.136576 0.000000 43 H 10.426696 7.484565 0.000000 44 H 5.529361 4.165666 9.327980 0.000000 45 H 11.602010 9.284397 2.275442 10.377606 0.000000 46 H 8.398327 7.975540 4.768226 7.616854 4.293026 47 H 13.148810 11.235832 4.712150 11.638067 2.464147 48 H 10.446163 10.204637 6.321637 9.280213 4.957905 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891716 0.0619752 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232728298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2628 2170. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000002793 -0.000001535 2 9 0.000000096 -0.000002334 -0.000000878 3 9 0.000000128 0.000001207 -0.000001064 4 8 -0.000000023 0.000001391 0.000000566 5 7 -0.000000146 -0.000001235 0.000002591 6 7 -0.000000319 -0.000000309 -0.000001021 7 7 -0.000000139 0.000000514 0.000003503 8 7 -0.000000066 -0.000001389 0.000004464 9 7 -0.000000201 0.000002373 0.000001141 10 6 -0.000000038 0.000000223 -0.000000286 11 6 0.000000256 -0.000000586 -0.000001653 12 6 -0.000000147 -0.000001341 0.000000969 13 6 -0.000000030 0.000000195 -0.000000026 14 6 0.000000133 0.000001048 -0.000002799 15 6 0.000000130 -0.000001071 -0.000001856 16 6 0.000000139 -0.000000792 -0.000001055 17 6 -0.000000058 0.000001831 -0.000000293 18 6 0.000000234 -0.000001003 -0.000000711 19 6 0.000000040 -0.000000600 -0.000001071 20 6 0.000000176 0.000002164 -0.000000512 21 6 -0.000000578 -0.000001703 0.000002863 22 6 -0.000000018 -0.000002729 -0.000001295 23 6 -0.000000121 0.000000834 -0.000000701 24 6 0.000000151 -0.000000354 -0.000000391 25 6 -0.000000222 -0.000000081 0.000003902 26 6 0.000000022 -0.000001109 -0.000000631 27 6 0.000000095 0.000001455 -0.000000119 28 6 0.000000004 -0.000000348 -0.000000219 29 6 -0.000000183 0.000001999 0.000000326 30 6 -0.000000155 0.000000987 0.000000415 31 6 0.000000310 0.000002520 0.000000729 32 1 0.000000115 -0.000001391 -0.000002168 33 1 -0.000000021 -0.000001344 0.000001453 34 1 -0.000000045 -0.000002412 0.000000595 35 1 0.000000149 0.000001893 -0.000002308 36 1 0.000000183 0.000001420 -0.000003025 37 1 0.000000248 0.000000655 -0.000003948 38 1 -0.000000056 0.000001467 0.000001571 39 1 -0.000000019 0.000002817 0.000000110 40 1 0.000000084 -0.000001568 -0.000001337 41 1 0.000000035 0.000003315 -0.000000321 42 1 -0.000000096 -0.000003057 0.000002419 43 1 0.000000119 -0.000003572 -0.000001225 44 1 -0.000000351 0.000001011 0.000005238 45 1 0.000000036 -0.000002359 -0.000001000 46 1 -0.000000026 0.000001873 0.000000040 47 1 0.000000024 -0.000000965 -0.000000266 48 1 -0.000000016 0.000003253 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005238 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000075 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= 5.82D-11 DEPred=-5.55D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.08405090D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47334 0.52666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 -0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 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-3.13882 D115 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.457652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745245 -1.570316 2.611261 2 9 0 -3.549737 -0.898614 1.750511 3 9 0 -6.946886 -0.979024 -1.466039 4 8 0 -0.786288 0.289481 -1.237575 5 7 0 -2.181880 2.002419 0.774041 6 7 0 1.563625 -1.046317 0.241173 7 7 0 -1.975599 2.737070 -0.338045 8 7 0 -3.800779 3.472936 0.762464 9 7 0 8.679457 0.813946 -1.719926 10 6 0 -1.504199 -0.187923 -0.127184 11 6 0 -0.870562 -1.549408 0.280139 12 6 0 -1.370788 0.828615 1.032147 13 6 0 -2.977453 -0.400216 -0.488850 14 6 0 -0.778643 -2.495181 -0.919908 15 6 0 0.492553 -1.364315 0.895608 16 6 0 -3.933674 -0.750491 0.461863 17 6 0 -3.426310 -0.253475 -1.801894 18 6 0 2.660451 -0.940695 1.072209 19 6 0 -5.271358 -0.950452 0.169961 20 6 0 -4.760425 -0.446051 -2.148545 21 6 0 -3.280087 2.444265 1.407486 22 6 0 2.403989 -1.186020 2.393526 23 6 0 -5.659038 -0.791065 -1.152003 24 6 0 3.964013 -0.574786 0.486993 25 6 0 -2.969835 3.607838 -0.299309 26 6 0 5.149469 -0.668184 1.227238 27 6 0 4.019611 -0.123508 -0.837527 28 6 0 6.364276 -0.309937 0.664883 29 6 0 5.230603 0.235681 -1.410078 30 6 0 6.406779 0.144766 -0.658315 31 6 0 7.665773 0.515526 -1.247016 32 1 0 -1.528073 -1.982001 1.042048 33 1 0 -0.323293 1.131702 1.105255 34 1 0 -1.695435 0.405582 1.982866 35 1 0 -0.109857 -2.072035 -1.669967 36 1 0 -1.764806 -2.646811 -1.364767 37 1 0 -0.385493 -3.463413 -0.602780 38 1 0 -1.011315 1.229678 -1.350469 39 1 0 -2.700301 0.009850 -2.562146 40 1 0 -5.980348 -1.217477 0.943288 41 1 0 -5.107049 -0.333111 -3.168518 42 1 0 -3.646993 1.993298 2.319055 43 1 0 3.081726 -1.154248 3.233486 44 1 0 -3.091953 4.364686 -1.060476 45 1 0 5.129089 -1.035994 2.247563 46 1 0 3.099812 -0.057724 -1.406899 47 1 0 7.281015 -0.385158 1.238774 48 1 0 5.272566 0.587427 -2.434824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431585 0.000000 3 F 8.725988 4.679025 0.000000 4 O 4.540702 4.239915 6.293987 0.000000 5 N 4.970702 3.352688 6.050805 2.988048 0.000000 6 N 2.561569 5.333516 8.680317 3.081095 4.858761 7 N 5.886848 4.478636 6.308361 2.866061 1.348703 8 N 7.036958 4.488843 5.889326 4.818889 2.187096 9 N 9.348562 12.826924 15.730918 9.492526 11.207185 10 C 3.803957 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124661 6.347928 2.385806 3.818242 12 C 3.567361 2.871792 6.371919 2.404983 1.449933 13 C 4.983804 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166428 6.375281 2.802734 5.006690 15 C 1.746355 4.157866 7.814798 2.986795 4.301427 16 C 5.213858 1.352761 3.584477 3.725007 3.277918 17 C 6.213846 3.612620 3.610218 2.753720 3.643227 18 C 2.536360 6.247264 9.937056 4.327637 5.674416 19 C 6.522552 2.337692 2.341945 4.861527 4.316159 20 C 7.364247 4.107702 2.351698 4.143023 4.602761 21 C 5.811131 3.371235 5.781131 4.225929 1.342586 22 C 1.716544 5.995242 10.118198 5.053697 5.815416 23 C 7.468884 3.589610 1.338842 4.991854 4.858377 24 C 3.982971 7.626125 11.091684 5.127031 6.670561 25 C 7.006177 4.984593 6.182031 4.081631 2.085743 26 C 4.703887 8.717976 12.396457 6.498125 7.815765 27 C 4.970802 8.037025 11.017758 4.840172 6.750942 28 C 6.078688 9.990635 13.497241 7.423557 8.854134 29 C 6.288976 9.400549 12.238050 6.019604 7.926957 30 C 6.759039 10.296762 13.425189 7.217804 8.903235 31 C 8.193336 11.694983 14.690522 8.455088 10.162274 32 H 2.792828 2.400578 6.054750 3.302508 4.046591 33 H 3.272725 3.866327 7.412064 2.532301 2.078990 34 H 3.202495 2.278893 6.433491 3.348323 2.061013 35 H 4.394523 4.990927 6.926847 2.494249 5.183399 36 H 4.823691 3.993385 5.444788 3.097658 5.134568 37 H 3.897748 4.704106 7.068895 3.827246 5.915907 38 H 5.159532 4.537542 6.334250 0.973320 2.545760 39 H 6.413490 4.488413 4.495865 2.344382 3.920361 40 H 6.938317 2.580921 2.606896 5.831411 4.982442 41 H 8.317804 5.190555 2.588559 4.773378 5.436459 42 H 5.663611 2.948874 5.835317 4.871985 2.129250 43 H 2.453451 6.800064 11.076519 6.085743 6.612032 44 H 7.964295 5.984441 6.601532 4.685589 3.126338 45 H 4.431237 8.694134 12.634209 6.992478 8.053167 46 H 4.896686 7.408970 10.089025 3.905252 6.074287 47 H 6.782670 10.854985 14.494891 8.465744 9.770512 48 H 7.114454 9.877164 12.357480 6.183194 8.238191 6 7 8 9 10 6 N 0.000000 7 N 5.213024 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611935 10.915046 12.999568 0.000000 10 C 3.206879 2.970230 4.412216 10.356033 0.000000 11 C 2.485937 4.469581 5.834617 10.039351 1.555972 12 C 3.570965 2.425989 3.601392 10.420247 1.547642 13 C 4.644542 3.296820 4.152705 11.784451 1.531779 14 C 2.988902 5.398863 6.897979 10.052164 2.545247 15 C 1.294836 4.943180 6.469113 8.866298 2.533184 16 C 5.509675 4.078847 4.236196 12.895688 2.562384 17 C 5.449970 3.631911 4.538976 12.153012 2.550188 18 C 1.380146 6.083398 7.830937 6.863178 4.398809 19 C 6.836026 4.971711 4.698939 14.188376 3.855027 20 C 6.787097 4.600590 4.975274 13.505619 3.841294 21 C 6.083256 2.198704 1.321112 12.468735 3.526671 22 C 2.314810 6.483278 7.928769 7.765427 4.756480 23 C 7.360228 5.165074 5.029913 14.439219 4.321658 24 C 2.458583 6.850406 8.760818 5.388366 5.516178 25 C 6.519628 1.322211 1.355001 12.063581 4.072532 26 C 3.738126 8.050618 9.872782 4.831491 6.807085 27 C 2.836731 6.661451 8.755163 4.834419 5.569669 28 C 4.875247 8.935526 10.846565 3.508631 7.909181 29 C 4.221004 7.702957 9.836952 3.510697 6.868975 30 C 5.067929 8.779913 10.830031 2.596129 7.935764 31 C 6.472269 9.935670 12.011082 1.157693 9.264839 32 H 3.327988 4.937061 5.916055 10.937984 2.141586 33 H 3.008465 2.718535 4.206161 9.440981 2.157511 34 H 3.970262 3.301659 3.915420 11.023422 2.200257 35 H 2.739543 5.327522 7.091285 9.251131 2.806108 36 H 4.027291 5.484958 6.791289 11.008434 2.765078 37 H 3.217712 6.406599 7.851179 10.085491 3.493784 38 H 3.787320 2.055986 4.156657 9.706719 1.936221 39 H 5.211061 3.592986 4.925144 11.439179 2.720076 40 H 7.578509 5.772198 5.175248 15.037596 4.716122 41 H 7.525460 5.219538 5.625385 13.909778 4.717131 42 H 6.380235 3.225978 2.153127 13.024808 3.915786 43 H 3.357114 7.312641 8.653650 7.729468 5.767026 44 H 7.255871 2.101734 2.149595 12.312950 4.911033 45 H 4.091239 8.449732 10.113284 5.636343 7.096419 46 H 2.460352 5.891784 8.049214 5.655991 4.780328 47 H 5.841309 9.895432 11.743846 3.485312 8.892960 48 H 4.856575 7.845593 10.043624 3.488452 7.200758 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880907 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861018 4.489589 17 C 3.542055 3.664407 1.395382 3.579565 4.885486 18 C 3.669599 4.402607 5.874945 4.267590 2.215947 19 C 4.442735 4.372972 2.449243 4.874268 5.824132 20 C 4.716666 4.819877 2.436325 4.643606 6.140347 21 C 4.798557 2.529156 3.432019 6.006007 5.385176 22 C 3.914222 4.490105 6.155119 4.777226 2.434981 23 C 5.055257 5.077693 2.789881 5.174566 6.508718 24 C 4.936171 5.543178 7.011896 5.306606 3.583483 25 C 5.598205 3.471860 4.012541 6.514086 6.175619 26 C 6.157461 6.692699 8.310452 6.564348 4.720322 27 C 5.214994 5.784343 7.011209 5.353024 4.121104 28 C 7.350319 7.827029 9.413137 7.635977 5.970098 29 C 6.577810 7.063596 8.284033 6.618830 5.506840 30 C 7.530645 7.988483 9.401571 7.659507 6.298418 31 C 8.914324 9.324808 10.709419 8.971038 7.718790 32 H 1.095429 2.815031 2.635602 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178865 2.634323 34 H 2.720603 1.090055 2.898665 4.204882 3.016946 35 H 2.157481 4.159944 3.523225 1.090374 2.728725 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724398 38 H 3.225215 2.442730 2.695300 3.756873 3.746368 39 H 3.722609 3.918791 2.131554 3.558777 4.902929 40 H 5.163319 5.044049 3.425830 5.671135 6.474743 41 H 5.596467 5.740631 3.423493 5.335344 6.995430 42 H 4.941307 2.862469 3.749870 6.234161 5.516848 43 H 4.949645 5.348132 7.151083 5.826769 3.494798 44 H 6.458199 4.454804 4.800433 7.240783 7.035368 45 H 6.334837 6.870401 8.579521 6.860277 4.840769 46 H 4.564547 5.169217 6.155750 4.606601 3.715712 47 H 8.289914 8.738972 10.402936 8.606405 6.867294 48 H 7.048057 7.497480 8.533760 6.958058 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395268 4.195153 6.845463 4.125619 4.815671 22 C 6.639803 7.243174 1.368150 7.994415 8.515092 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899681 7.743327 1.475005 9.248443 9.114738 25 C 4.528068 4.168438 7.366840 5.127888 4.802073 26 C 9.115704 9.104483 2.508686 10.478127 10.471450 27 C 8.083086 7.509237 2.482378 9.381949 8.883234 28 C 10.309369 10.096719 3.779165 11.663755 11.475751 29 C 9.405354 8.679570 3.761819 10.686188 10.041451 30 C 10.439409 9.907371 4.267073 11.758590 11.281680 31 C 11.792805 11.132545 5.705491 13.096804 12.495911 32 H 2.764083 3.831333 4.316128 3.979549 4.794490 33 H 4.122070 4.472018 3.632994 5.449173 5.724042 34 H 2.942731 4.213632 4.649248 4.232337 5.214211 35 H 4.573047 3.784629 4.058826 5.593243 4.949812 36 H 3.411246 2.946138 5.332221 4.186756 3.798866 37 H 4.591623 4.581281 4.295052 5.548313 5.534789 38 H 3.968098 2.869796 4.905278 5.021219 4.183399 39 H 3.353201 1.083702 6.545971 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325616 4.698820 7.067304 3.990342 5.210528 43 H 7.553857 8.277739 2.212283 8.899479 9.537669 44 H 5.402873 4.689233 8.110830 5.874901 5.206811 45 H 9.241424 9.497646 2.735820 10.606274 10.838648 46 H 7.310412 6.540994 2.668080 8.565041 7.904692 47 H 11.247503 11.131479 4.656821 12.610471 12.508954 48 H 9.743494 8.762314 4.632232 10.969243 10.090141 21 22 23 24 25 21 C 0.000000 22 C 6.816154 0.000000 23 C 4.762117 8.816982 0.000000 24 C 7.901833 2.538139 9.764026 0.000000 25 C 2.088854 7.688329 5.225826 8.135776 0.000000 26 C 8.987616 3.027547 11.067959 1.400712 9.302570 27 C 8.057241 3.765484 9.706739 1.400391 7.941346 28 C 10.057376 4.409036 12.169332 2.421374 10.168788 29 C 9.233004 4.947563 10.940983 2.420740 8.936019 30 C 10.168117 5.206444 12.112121 2.792238 10.002132 31 C 11.427085 6.620814 13.389055 4.230673 11.116505 32 H 4.774404 4.233342 4.826703 5.696608 5.926569 33 H 3.249123 3.803885 6.104296 4.655678 3.886931 34 H 2.645451 4.416686 5.193218 5.935327 4.133626 35 H 6.318072 4.859673 5.718617 4.846715 6.505315 36 H 5.991704 5.799786 4.319040 6.367234 6.458168 37 H 6.878990 4.684611 5.937454 5.333851 7.534819 38 H 3.772117 5.614035 5.071896 5.602342 3.255209 39 H 4.692601 7.214053 3.374032 7.352015 4.258943 40 H 4.573319 8.508895 2.162246 9.975549 5.821590 41 H 5.656097 9.385066 2.140268 9.782910 5.322699 42 H 1.081180 6.835787 4.883569 8.238866 3.149780 43 H 7.533673 1.079755 9.785978 2.942351 8.472278 44 H 3.132769 8.540833 5.760215 8.750983 1.080327 45 H 9.139594 2.733127 11.313741 2.160954 9.676999 46 H 7.408362 4.024978 8.793192 2.144999 7.176608 47 H 10.934852 5.075452 13.165317 3.406412 11.108089 48 H 9.558193 5.889551 11.092603 3.405886 9.034405 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808082 6.145210 8.076337 7.524011 8.389056 33 H 5.762429 4.920444 6.855350 6.162427 7.026954 34 H 6.969696 6.395023 8.198048 7.714334 8.525828 35 H 6.166450 4.641360 7.104288 5.823539 6.957313 36 H 7.644649 6.332813 8.698415 7.566145 8.664109 37 H 6.465143 5.533084 7.557166 6.773149 7.691359 38 H 6.942745 5.234925 7.799448 6.320848 7.528893 39 H 8.742886 6.938971 9.627177 8.017325 9.304928 40 H 11.146981 10.216030 12.381069 11.547096 12.564305 41 H 11.163830 9.421963 12.094908 10.501556 11.793970 42 H 9.254906 8.556968 10.405127 9.788123 10.647072 43 H 2.921789 4.302929 4.252730 5.302099 5.281054 44 H 9.923933 8.412368 10.688743 9.297088 10.401701 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350929 3.339257 0.000000 34 H 9.903356 2.571712 1.783319 0.000000 35 H 8.205778 3.061775 4.243977 4.689971 0.000000 36 H 9.947364 2.508142 4.738789 4.530846 1.778305 37 H 9.003881 2.491090 4.902686 4.834319 1.775048 38 H 8.707041 4.038076 2.552166 3.501182 3.437442 39 H 10.461394 4.281566 4.512044 4.671562 3.441021 40 H 13.929011 4.518518 6.127573 4.698460 6.482440 41 H 12.944394 5.766869 6.579904 6.222663 5.499221 42 H 11.953215 4.682261 3.641791 2.538196 6.704517 43 H 6.623936 5.170862 4.620507 5.178647 5.922194 44 H 11.427139 6.866350 4.775778 5.185238 7.120094 45 H 4.588471 6.831252 5.977645 6.980139 6.623215 46 H 4.604582 5.578307 4.409455 5.890633 3.798504 47 H 2.671783 8.954811 7.755269 9.041881 8.119811 48 H 2.672732 8.058492 6.643946 8.252399 6.052126 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949066 4.793307 0.000000 39 H 3.060509 4.610966 2.410149 0.000000 40 H 5.014071 6.223902 5.995096 4.955109 0.000000 41 H 4.447169 6.218914 4.745804 2.505543 4.295545 42 H 6.216412 6.996441 4.582065 5.353168 4.200757 43 H 6.845476 5.663107 6.591564 8.268996 9.347203 44 H 7.142478 8.295392 3.773782 4.623094 6.596850 45 H 7.947921 6.665390 7.468846 9.248051 11.187210 46 H 5.510867 4.938894 4.308358 5.914429 9.450805 47 H 9.680929 8.464179 8.835984 10.687830 13.290742 48 H 7.818563 7.195785 6.409014 7.994774 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136563 0.000000 43 H 10.426694 7.484576 0.000000 44 H 5.529354 4.165666 9.327971 0.000000 45 H 11.602004 9.284468 2.275461 10.377669 0.000000 46 H 8.398316 7.975512 4.768214 7.616802 4.293026 47 H 13.148805 11.235899 4.712155 11.638129 2.464148 48 H 10.446152 10.204625 6.321625 9.280178 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232455713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3459 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3374 2814. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000176 -0.000002978 -0.000001715 2 9 0.000000027 -0.000002331 -0.000001019 3 9 0.000000024 0.000001177 -0.000001084 4 8 -0.000000005 0.000001364 0.000000492 5 7 -0.000000136 -0.000001148 0.000002695 6 7 -0.000000150 -0.000000169 -0.000001222 7 7 -0.000000190 0.000000129 0.000003338 8 7 -0.000000183 -0.000001256 0.000004201 9 7 -0.000000117 0.000002630 0.000001159 10 6 -0.000000083 0.000000005 -0.000000134 11 6 0.000000139 -0.000000473 -0.000001684 12 6 -0.000000161 -0.000001303 0.000001023 13 6 -0.000000039 0.000000311 -0.000000304 14 6 0.000000191 0.000001019 -0.000002783 15 6 0.000000162 -0.000001067 -0.000001526 16 6 0.000000097 -0.000000830 -0.000000837 17 6 0.000000084 0.000001837 -0.000000096 18 6 -0.000000036 -0.000001095 -0.000000899 19 6 0.000000134 -0.000000609 -0.000000963 20 6 0.000000058 0.000002161 -0.000000472 21 6 -0.000000214 -0.000001882 0.000002797 22 6 -0.000000008 -0.000002736 -0.000001061 23 6 0.000000048 0.000000893 -0.000000811 24 6 0.000000042 -0.000000272 -0.000000513 25 6 -0.000000437 0.000000284 0.000004304 26 6 0.000000311 -0.000001072 -0.000000506 27 6 0.000000041 0.000001327 -0.000000211 28 6 0.000000083 -0.000000156 -0.000000552 29 6 0.000000347 0.000002001 0.000000540 30 6 0.000000029 0.000001220 0.000000352 31 6 -0.000000323 0.000001910 0.000000917 32 1 0.000000150 -0.000001355 -0.000002223 33 1 -0.000000072 -0.000001338 0.000001443 34 1 -0.000000026 -0.000002460 0.000000575 35 1 0.000000148 0.000001913 -0.000002303 36 1 0.000000206 0.000001452 -0.000002985 37 1 0.000000249 0.000000662 -0.000003937 38 1 -0.000000086 0.000001498 0.000001543 39 1 -0.000000005 0.000002779 0.000000099 40 1 0.000000066 -0.000001569 -0.000001353 41 1 0.000000028 0.000003313 -0.000000317 42 1 -0.000000116 -0.000002995 0.000002403 43 1 0.000000080 -0.000003580 -0.000001212 44 1 -0.000000304 0.000000995 0.000005207 45 1 0.000000006 -0.000002267 -0.000001030 46 1 -0.000000070 0.000001807 0.000000057 47 1 -0.000000087 -0.000000905 -0.000000283 48 1 -0.000000079 0.000003158 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005207 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 0.000000398 RMS 0.000000066 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= -9.28D-11 DEPred=-4.46D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.67932441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58685 0.41315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 -0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 -0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 -0.00000 0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 -0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 -0.00000 0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62075 R46 2.04802 0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 -0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 -0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 -0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 -0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 -0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 -0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 0.00000 0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 -0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 -0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 -0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 -0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 -0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 -0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 -0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 -0.00000 0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 -0.00000 0.00000 0.00000 2.21764 A57 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 0.00000 -0.00000 0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 0.00000 2.25023 A60 2.06730 0.00000 -0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 0.00000 -0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 -0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 -0.00000 0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A71 2.07810 0.00000 -0.00000 0.00000 -0.00000 2.07809 A72 2.10436 -0.00000 0.00000 -0.00000 0.00000 2.10436 A73 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0.00000 0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 -0.00000 0.00000 0.00000 0.01677 D27 -3.13056 -0.00000 -0.00000 0.00000 0.00000 -3.13056 D28 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D29 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13984 D30 -0.91056 -0.00000 0.00000 -0.00000 -0.00000 -0.91056 D31 1.23835 0.00000 0.00000 -0.00000 -0.00000 1.23835 D32 -2.99445 -0.00000 0.00000 -0.00000 -0.00000 -2.99445 D33 -2.97652 0.00000 0.00000 -0.00000 -0.00000 -2.97653 D34 -0.82762 0.00000 0.00000 -0.00000 -0.00000 -0.82762 D35 1.22277 -0.00000 0.00000 -0.00000 -0.00000 1.22277 D36 1.18330 -0.00000 0.00000 -0.00000 -0.00000 1.18330 D37 -2.95098 0.00000 0.00000 -0.00000 -0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 -0.00000 -0.00000 -0.90059 D39 1.29235 0.00000 -0.00000 0.00000 0.00000 1.29235 D40 -0.78821 -0.00000 -0.00000 -0.00000 -0.00000 -0.78821 D41 -2.89807 0.00000 -0.00000 -0.00000 -0.00000 -2.89807 D42 -2.94350 -0.00000 -0.00000 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0.00000 -0.00287 D79 0.00309 -0.00000 -0.00000 0.00000 0.00000 0.00309 D80 -3.13645 -0.00000 -0.00000 0.00000 0.00000 -3.13645 D81 0.00173 -0.00000 -0.00000 0.00000 0.00000 0.00173 D82 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D83 3.13378 0.00000 -0.00000 0.00000 0.00000 3.13378 D84 -0.00802 0.00000 -0.00000 0.00000 0.00000 -0.00802 D85 0.00597 0.00000 0.00000 -0.00000 -0.00000 0.00597 D86 -3.12540 -0.00000 -0.00000 -0.00000 -0.00000 -3.12540 D87 3.13824 -0.00000 0.00000 -0.00000 0.00000 3.13824 D88 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D89 -2.95289 -0.00000 -0.00002 -0.00000 -0.00002 -2.95291 D90 0.18904 -0.00000 -0.00002 -0.00000 -0.00002 0.18902 D91 0.19837 -0.00000 -0.00002 -0.00000 -0.00003 0.19834 D92 -2.94289 -0.00000 -0.00002 -0.00000 -0.00003 -2.94291 D93 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D94 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 0.00000 -0.00000 0.00000 0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 -0.00000 0.00304 D122 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000013 0.000004 NO Predicted change in Energy=-1.504040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570326 2.611259 2 9 0 -3.549738 -0.898620 1.750508 3 9 0 -6.946885 -0.979017 -1.466043 4 8 0 -0.786286 0.289482 -1.237572 5 7 0 -2.181879 2.002417 0.774046 6 7 0 1.563624 -1.046318 0.241173 7 7 0 -1.975594 2.737071 -0.338037 8 7 0 -3.800776 3.472936 0.762469 9 7 0 8.679453 0.813950 -1.719930 10 6 0 -1.504198 -0.187924 -0.127183 11 6 0 -0.870562 -1.549410 0.280138 12 6 0 -1.370787 0.828612 1.032150 13 6 0 -2.977452 -0.400215 -0.488850 14 6 0 -0.778644 -2.495182 -0.919910 15 6 0 0.492553 -1.364319 0.895607 16 6 0 -3.933675 -0.750491 0.461861 17 6 0 -3.426308 -0.253470 -1.801894 18 6 0 2.660451 -0.940698 1.072209 19 6 0 -5.271358 -0.950451 0.169958 20 6 0 -4.760424 -0.446043 -2.148547 21 6 0 -3.280086 2.444263 1.407490 22 6 0 2.403989 -1.186028 2.393525 23 6 0 -5.659038 -0.791060 -1.152006 24 6 0 3.964012 -0.574786 0.486992 25 6 0 -2.969830 3.607840 -0.299302 26 6 0 5.149466 -0.668159 1.227245 27 6 0 4.019612 -0.123532 -0.837536 28 6 0 6.364271 -0.309911 0.664889 29 6 0 5.230603 0.235657 -1.410087 30 6 0 6.406777 0.144768 -0.658318 31 6 0 7.665770 0.515529 -1.247019 32 1 0 -1.528074 -1.982004 1.042047 33 1 0 -0.323292 1.131697 1.105260 34 1 0 -1.695437 0.405577 1.982868 35 1 0 -0.109857 -2.072035 -1.669968 36 1 0 -1.764807 -2.646809 -1.364770 37 1 0 -0.385495 -3.463414 -0.602783 38 1 0 -1.011312 1.229679 -1.350465 39 1 0 -2.700299 0.009857 -2.562145 40 1 0 -5.980350 -1.217477 0.943283 41 1 0 -5.107047 -0.333101 -3.168520 42 1 0 -3.646994 1.993293 2.319056 43 1 0 3.081727 -1.154262 3.233485 44 1 0 -3.091946 4.364690 -1.060466 45 1 0 5.129085 -1.035949 2.247577 46 1 0 3.099815 -0.057767 -1.406913 47 1 0 7.281009 -0.385112 1.238786 48 1 0 5.272568 0.587385 -2.434840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431588 0.000000 3 F 8.725991 4.679025 0.000000 4 O 4.540703 4.239915 6.293987 0.000000 5 N 4.970705 3.352690 6.050804 2.988048 0.000000 6 N 2.561569 5.333515 8.680316 3.081092 4.858758 7 N 5.886849 4.478638 6.308363 2.866062 1.348703 8 N 7.036962 4.488846 5.889326 4.818889 2.187096 9 N 9.348563 12.826923 15.730914 9.492521 11.207181 10 C 3.803959 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124660 6.347928 2.385806 3.818242 12 C 3.567364 2.871793 6.371919 2.404983 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828513 14 C 3.955598 4.166427 6.375282 2.802734 5.006690 15 C 1.746355 4.157866 7.814799 2.986794 4.301426 16 C 5.213860 1.352761 3.584477 3.725007 3.277919 17 C 6.213847 3.612619 3.610218 2.753720 3.643227 18 C 2.536360 6.247264 9.937057 4.327635 5.674415 19 C 6.522555 2.337691 2.341945 4.861527 4.316159 20 C 7.364249 4.107702 2.351698 4.143023 4.602760 21 C 5.811134 3.371236 5.781129 4.225928 1.342586 22 C 1.716544 5.995243 10.118200 5.053697 5.815417 23 C 7.468887 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626125 11.091683 5.127028 6.670558 25 C 7.006180 4.984596 6.182031 4.081631 2.085743 26 C 4.703887 8.717974 12.396457 6.498119 7.815752 27 C 4.970803 8.037027 11.017756 4.840173 6.750951 28 C 6.078689 9.990633 13.497239 7.423550 8.854121 29 C 6.288978 9.400551 12.238047 6.019603 7.926965 30 C 6.759040 10.296762 13.425185 7.217800 8.903232 31 C 8.193336 11.694982 14.690518 8.455083 10.162269 32 H 2.792828 2.400576 6.054751 3.302508 4.046590 33 H 3.272727 3.866328 7.412064 2.532301 2.078990 34 H 3.202499 2.278893 6.433490 3.348323 2.061013 35 H 4.394522 4.990926 6.926848 2.494250 5.183400 36 H 4.823690 3.993383 5.444789 3.097659 5.134568 37 H 3.897746 4.704103 7.068895 3.827247 5.915907 38 H 5.159533 4.537543 6.334250 0.973320 2.545760 39 H 6.413491 4.488413 4.495865 2.344382 3.920360 40 H 6.938320 2.580921 2.606896 5.831411 4.982443 41 H 8.317806 5.190555 2.588559 4.773378 5.436458 42 H 5.663615 2.948875 5.835313 4.871984 2.129250 43 H 2.453450 6.800066 11.076521 6.085743 6.612034 44 H 7.964297 5.984445 6.601534 4.685590 3.126338 45 H 4.431238 8.694131 12.634210 6.992471 8.053145 46 H 4.896687 7.408974 10.089023 3.905258 6.074309 47 H 6.782670 10.854982 14.494889 8.465735 9.770492 48 H 7.114456 9.877167 12.357476 6.183195 8.238206 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033647 2.254750 0.000000 9 N 7.611934 10.915039 12.999563 0.000000 10 C 3.206877 2.970231 4.412215 10.356030 0.000000 11 C 2.485937 4.469581 5.834617 10.039350 1.555972 12 C 3.570963 2.425989 3.601392 10.420245 1.547642 13 C 4.644541 3.296821 4.152705 11.784447 1.531779 14 C 2.988903 5.398864 6.897979 10.052163 2.545247 15 C 1.294836 4.943180 6.469113 8.866297 2.533184 16 C 5.509674 4.078849 4.236197 12.895685 2.562384 17 C 5.449969 3.631912 4.538974 12.153007 2.550188 18 C 1.380146 6.083395 7.830935 6.863178 4.398808 19 C 6.836025 4.971713 4.698939 14.188373 3.855027 20 C 6.787096 4.600591 4.975273 13.505613 3.841294 21 C 6.083254 2.198704 1.321112 12.468731 3.526670 22 C 2.314811 6.483278 7.928770 7.765428 4.756481 23 C 7.360228 5.165076 5.029912 14.439215 4.321658 24 C 2.458583 6.850401 8.760815 5.388365 5.516176 25 C 6.519624 1.322211 1.355001 12.063573 4.072533 26 C 3.738128 8.050601 9.872766 4.831490 6.807081 27 C 2.836728 6.661460 8.755174 4.834419 5.569671 28 C 4.875248 8.935509 10.846550 3.508630 7.909177 29 C 4.221002 7.702964 9.836960 3.510696 6.868975 30 C 5.067928 8.779907 10.830026 2.596128 7.935762 31 C 6.472269 9.935663 12.011077 1.157693 9.264836 32 H 3.327988 4.937062 5.916055 10.937983 2.141586 33 H 3.008463 2.718535 4.206162 9.440979 2.157512 34 H 3.970261 3.301659 3.915420 11.023421 2.200257 35 H 2.739543 5.327524 7.091285 9.251129 2.806109 36 H 4.027292 5.484960 6.791288 11.008431 2.765078 37 H 3.217714 6.406600 7.851179 10.085492 3.493784 38 H 3.787317 2.055987 4.156657 9.706713 1.936221 39 H 5.211059 3.592986 4.925142 11.439172 2.720076 40 H 7.578509 5.772200 5.175250 15.037593 4.716122 41 H 7.525459 5.219538 5.625383 13.909771 4.717131 42 H 6.380233 3.225978 2.153127 13.024806 3.915784 43 H 3.357114 7.312642 8.653653 7.729470 5.767027 44 H 7.255867 2.101734 2.149595 12.312940 4.911034 45 H 4.091244 8.449707 10.113259 5.636342 7.096413 46 H 2.460346 5.891807 8.049238 5.655991 4.780333 47 H 5.841311 9.895408 11.743823 3.485311 8.892954 48 H 4.856572 7.845609 10.043642 3.488452 7.200760 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507031 2.880907 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861018 4.489589 17 C 3.542056 3.664406 1.395382 3.579566 4.885486 18 C 3.669599 4.402606 5.874945 4.267591 2.215948 19 C 4.442735 4.372973 2.449243 4.874268 5.824133 20 C 4.716667 4.819877 2.436325 4.643607 6.140347 21 C 4.798557 2.529156 3.432018 6.006006 5.385176 22 C 3.914222 4.490106 6.155120 4.777226 2.434981 23 C 5.055258 5.077693 2.789881 5.174567 6.508718 24 C 4.936171 5.543177 7.011895 5.306607 3.583484 25 C 5.598205 3.471860 4.012542 6.514087 6.175618 26 C 6.157463 6.692689 8.310450 6.564356 4.720324 27 C 5.214991 5.784351 7.011209 5.353015 4.121102 28 C 7.350320 7.827021 9.413133 7.635983 5.970099 29 C 6.577807 7.063602 8.284032 6.618822 5.506839 30 C 7.530644 7.988481 9.401568 7.659506 6.298418 31 C 8.914323 9.324806 10.709415 8.971037 7.718790 32 H 1.095429 2.815030 2.635602 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178865 2.634322 34 H 2.720603 1.090055 2.898664 4.204882 3.016946 35 H 2.157481 4.159944 3.523226 1.090374 2.728724 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162927 4.697370 4.014276 1.092066 2.724398 38 H 3.225215 2.442730 2.695300 3.756873 3.746368 39 H 3.722610 3.918790 2.131554 3.558780 4.902929 40 H 5.163319 5.044050 3.425830 5.671134 6.474743 41 H 5.596468 5.740630 3.423493 5.335345 6.995431 42 H 4.941306 2.862469 3.749867 6.234159 5.516848 43 H 4.949645 5.348134 7.151085 5.826767 3.494798 44 H 6.458200 4.454804 4.800435 7.240784 7.035367 45 H 6.334842 6.870385 8.579518 6.860291 4.840773 46 H 4.564541 5.169234 6.155752 4.606583 3.715709 47 H 8.289916 8.738959 10.402931 8.606414 6.867296 48 H 7.048052 7.497491 8.533760 6.958045 6.144067 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766194 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395268 4.195150 6.845462 4.125618 4.815669 22 C 6.639804 7.243174 1.368151 7.994417 8.515092 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743325 1.475005 9.248443 9.114736 25 C 4.528070 4.168438 7.366837 5.127890 4.802073 26 C 9.115703 9.104480 2.508687 10.478125 10.471448 27 C 8.083087 7.509235 2.482379 9.381949 8.883231 28 C 10.309366 10.096715 3.779165 11.663752 11.475748 29 C 9.405354 8.679567 3.761820 10.686187 10.041447 30 C 10.439408 9.907367 4.267073 11.758588 11.281676 31 C 11.792803 11.132540 5.705491 13.096801 12.495905 32 H 2.764083 3.831335 4.316129 3.979550 4.794491 33 H 4.122070 4.472018 3.632992 5.449173 5.724042 34 H 2.942731 4.213631 4.649248 4.232336 5.214210 35 H 4.573046 3.784631 4.058825 5.593243 4.949813 36 H 3.411245 2.946140 5.332221 4.186756 3.798868 37 H 4.591622 4.581283 4.295053 5.548312 5.534790 38 H 3.968098 2.869795 4.905275 5.021219 4.183398 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325614 4.698817 7.067305 3.990339 5.210524 43 H 7.553859 8.277740 2.212283 8.899481 9.537670 44 H 5.402876 4.689234 8.110827 5.874904 5.206812 45 H 9.241422 9.497644 2.735821 10.606273 10.838647 46 H 7.310414 6.540993 2.668080 8.565042 7.904690 47 H 11.247500 11.131474 4.656821 12.610469 12.508950 48 H 9.743495 8.762311 4.632233 10.969242 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816157 0.000000 23 C 4.762115 8.816983 0.000000 24 C 7.901831 2.538140 9.764025 0.000000 25 C 2.088854 7.688330 5.225827 8.135772 0.000000 26 C 8.987603 3.027547 11.067958 1.400712 9.302552 27 C 8.057252 3.765487 9.706738 1.400392 7.941356 28 C 10.057364 4.409036 12.169329 2.421374 10.168770 29 C 9.233012 4.947565 10.940980 2.420740 8.936026 30 C 10.168115 5.206445 12.112117 2.792238 10.002125 31 C 11.427082 6.620815 13.389051 4.230673 11.116498 32 H 4.774404 4.233342 4.826705 5.696609 5.926570 33 H 3.249123 3.803885 6.104296 4.655676 3.886932 34 H 2.645451 4.416688 5.193218 5.935328 4.133626 35 H 6.318072 4.859671 5.718617 4.846714 6.505317 36 H 5.991703 5.799786 4.319040 6.367234 6.458169 37 H 6.878989 4.684610 5.937455 5.333853 7.534820 38 H 3.772116 5.614034 5.071896 5.602338 3.255209 39 H 4.692598 7.214053 3.374032 7.352012 4.258942 40 H 4.573319 8.508897 2.162246 9.975549 5.821592 41 H 5.656094 9.385067 2.140268 9.782908 5.322699 42 H 1.081180 6.835790 4.883566 8.238866 3.149780 43 H 7.533678 1.079755 9.785980 2.942352 8.472280 44 H 3.132769 8.540833 5.760217 8.750977 1.080327 45 H 9.139572 2.733125 11.313741 2.160955 9.676972 46 H 7.408384 4.024981 8.793190 2.144999 7.176633 47 H 10.934832 5.075452 13.165314 3.406412 11.108063 48 H 9.558210 5.889554 11.092600 3.405887 9.034422 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808085 6.145207 8.076339 7.524008 8.389056 33 H 5.762416 4.920454 6.855338 6.162436 7.026952 34 H 6.969689 6.395031 8.198042 7.714340 8.525828 35 H 6.166457 4.641350 7.104293 5.823530 6.957311 36 H 7.644656 6.332804 8.698421 7.566137 8.664107 37 H 6.465157 5.533073 7.557177 6.773141 7.691360 38 H 6.942734 5.234929 7.799437 6.320850 7.528888 39 H 8.742882 6.938968 9.627172 8.017321 9.304923 40 H 11.146980 10.216030 12.381068 11.547096 12.564304 41 H 11.163828 9.421959 12.094904 10.501551 11.793965 42 H 9.254895 8.556978 10.405117 9.788132 10.647071 43 H 2.921787 4.302934 4.252730 5.302104 5.281057 44 H 9.923913 8.412377 10.688723 9.297095 10.401692 45 H 1.084787 3.403139 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350927 3.339256 0.000000 34 H 9.903355 2.571711 1.783319 0.000000 35 H 8.205775 3.061775 4.243977 4.689971 0.000000 36 H 9.947362 2.508142 4.738789 4.530845 1.778305 37 H 9.003882 2.491090 4.902686 4.834318 1.775048 38 H 8.707035 4.038076 2.552167 3.501182 3.437443 39 H 10.461388 4.281567 4.512044 4.671561 3.441023 40 H 13.929009 4.518519 6.127574 4.698459 6.482440 41 H 12.944388 5.766871 6.579904 6.222662 5.499223 42 H 11.953214 4.682260 3.641792 2.538196 6.704516 43 H 6.623939 5.170862 4.620509 5.178651 5.922192 44 H 11.427130 6.866351 4.775778 5.185238 7.120096 45 H 4.588470 6.831258 5.977624 6.980126 6.623228 46 H 4.604582 5.578301 4.409478 5.890648 3.798483 47 H 2.671783 8.954815 7.755252 9.041870 8.119819 48 H 2.672732 8.058488 6.643961 8.252410 6.052111 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949066 4.793307 0.000000 39 H 3.060511 4.610968 2.410147 0.000000 40 H 5.014070 6.223901 5.995097 4.955109 0.000000 41 H 4.447171 6.218916 4.745803 2.505543 4.295544 42 H 6.216410 6.996440 4.582064 5.353164 4.200755 43 H 6.845475 5.663105 6.591565 8.268997 9.347205 44 H 7.142480 8.295394 3.773782 4.623093 6.596853 45 H 7.947934 6.665413 7.468832 9.248048 11.187210 46 H 5.510849 4.938871 4.308372 5.914428 9.450806 47 H 9.680938 8.464196 8.835970 10.687824 13.290740 48 H 7.818549 7.195768 6.409022 7.994770 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136558 0.000000 43 H 10.426695 7.484582 0.000000 44 H 5.529354 4.165667 9.327973 0.000000 45 H 11.602004 9.284448 2.275453 10.377639 0.000000 46 H 8.398312 7.975533 4.768219 7.616827 4.293026 47 H 13.148801 11.235882 4.712153 11.638100 2.464148 48 H 10.446146 10.204641 6.321631 9.280195 4.957905 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891718 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232619175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1342 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2398 724. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000054 -0.000003029 -0.000001684 2 9 0.000000061 -0.000002317 -0.000000907 3 9 0.000000067 0.000001166 -0.000001081 4 8 -0.000000088 0.000001420 0.000000423 5 7 -0.000000080 -0.000000931 0.000002416 6 7 0.000000214 -0.000000261 -0.000001067 7 7 -0.000000226 0.000000229 0.000003240 8 7 -0.000000424 -0.000001225 0.000004164 9 7 -0.000000002 0.000002650 0.000001100 10 6 0.000000038 -0.000000033 -0.000000052 11 6 0.000000096 -0.000000409 -0.000001705 12 6 -0.000000138 -0.000001376 0.000001068 13 6 0.000000075 0.000000329 -0.000000372 14 6 0.000000166 0.000001033 -0.000002785 15 6 0.000000040 -0.000001022 -0.000001441 16 6 0.000000060 -0.000000882 -0.000000780 17 6 0.000000012 0.000001861 -0.000000232 18 6 0.000000166 -0.000001067 -0.000000962 19 6 -0.000000028 -0.000000619 -0.000001092 20 6 0.000000020 0.000002147 -0.000000443 21 6 -0.000000223 -0.000001966 0.000003013 22 6 0.000000056 -0.000002578 -0.000001379 23 6 0.000000116 0.000000928 -0.000000770 24 6 -0.000000012 -0.000000286 -0.000000551 25 6 -0.000000048 0.000000050 0.000004344 26 6 -0.000000130 -0.000001121 -0.000000663 27 6 -0.000000024 0.000001246 0.000000157 28 6 0.000000024 -0.000000405 -0.000000046 29 6 -0.000000250 0.000002047 0.000000343 30 6 -0.000000065 0.000001219 0.000000370 31 6 0.000000140 0.000002045 0.000000701 32 1 0.000000143 -0.000001371 -0.000002228 33 1 -0.000000160 -0.000001320 0.000001417 34 1 -0.000000040 -0.000002468 0.000000627 35 1 0.000000159 0.000001924 -0.000002314 36 1 0.000000182 0.000001447 -0.000002991 37 1 0.000000262 0.000000647 -0.000003938 38 1 -0.000000051 0.000001475 0.000001574 39 1 -0.000000003 0.000002768 0.000000108 40 1 0.000000094 -0.000001574 -0.000001331 41 1 0.000000052 0.000003311 -0.000000291 42 1 -0.000000182 -0.000003002 0.000002486 43 1 0.000000060 -0.000003559 -0.000001217 44 1 -0.000000348 0.000001000 0.000005218 45 1 0.000000070 -0.000002303 -0.000001085 46 1 0.000000052 0.000001885 0.000000086 47 1 0.000000064 -0.000000959 -0.000000273 48 1 -0.000000022 0.000003257 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005218 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 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= 3.41D-11 DEPred=-1.50D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.76570624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46701 0.53299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 -0.00000 0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 0.00000 -0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 -0.00000 1.55960 A2 1.87715 0.00000 -0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 0.00000 1.91227 A5 2.26531 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 -0.00000 0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 -0.00000 0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 -0.00000 0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 -0.00000 0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 0.00000 1.94742 A17 1.85792 0.00000 -0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A19 1.91488 0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 0.00000 1.90438 A34 1.89971 -0.00000 -0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.137181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570320 2.611261 2 9 0 -3.549738 -0.898619 1.750509 3 9 0 -6.946885 -0.979021 -1.466042 4 8 0 -0.786286 0.289482 -1.237572 5 7 0 -2.181880 2.002418 0.774044 6 7 0 1.563625 -1.046318 0.241174 7 7 0 -1.975595 2.737071 -0.338040 8 7 0 -3.800778 3.472936 0.762465 9 7 0 8.679455 0.813947 -1.719929 10 6 0 -1.504199 -0.187924 -0.127183 11 6 0 -0.870562 -1.549409 0.280139 12 6 0 -1.370788 0.828613 1.032150 13 6 0 -2.977452 -0.400216 -0.488850 14 6 0 -0.778644 -2.495181 -0.919908 15 6 0 0.492553 -1.364317 0.895608 16 6 0 -3.933675 -0.750492 0.461862 17 6 0 -3.426308 -0.253471 -1.801894 18 6 0 2.660451 -0.940696 1.072209 19 6 0 -5.271358 -0.950452 0.169958 20 6 0 -4.760424 -0.446046 -2.148546 21 6 0 -3.280088 2.444263 1.407487 22 6 0 2.403989 -1.186023 2.393525 23 6 0 -5.659038 -0.791063 -1.152005 24 6 0 3.964012 -0.574786 0.486992 25 6 0 -2.969831 3.607839 -0.299305 26 6 0 5.149468 -0.668171 1.227241 27 6 0 4.019612 -0.123520 -0.837532 28 6 0 6.364274 -0.309923 0.664885 29 6 0 5.230603 0.235668 -1.410083 30 6 0 6.406778 0.144767 -0.658317 31 6 0 7.665771 0.515527 -1.247019 32 1 0 -1.528073 -1.982003 1.042049 33 1 0 -0.323293 1.131699 1.105259 34 1 0 -1.695437 0.405579 1.982868 35 1 0 -0.109858 -2.072035 -1.669967 36 1 0 -1.764807 -2.646810 -1.364767 37 1 0 -0.385494 -3.463413 -0.602781 38 1 0 -1.011312 1.229679 -1.350465 39 1 0 -2.700300 0.009856 -2.562144 40 1 0 -5.980349 -1.217479 0.943284 41 1 0 -5.107047 -0.333104 -3.168519 42 1 0 -3.646996 1.993294 2.319054 43 1 0 3.081727 -1.154253 3.233485 44 1 0 -3.091948 4.364688 -1.060471 45 1 0 5.129087 -1.035971 2.247570 46 1 0 3.099813 -0.057746 -1.406906 47 1 0 7.281012 -0.385135 1.238779 48 1 0 5.272566 0.587405 -2.434833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431587 0.000000 3 F 8.725990 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970703 3.352691 6.050805 2.988048 0.000000 6 N 2.561569 5.333516 8.680316 3.081093 4.858760 7 N 5.886847 4.478639 6.308363 2.866061 1.348703 8 N 7.036960 4.488846 5.889325 4.818888 2.187096 9 N 9.348562 12.826924 15.730915 9.492523 11.207183 10 C 3.803958 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124660 6.347928 2.385806 3.818242 12 C 3.567362 2.871793 6.371919 2.404983 1.449933 13 C 4.983805 2.364454 4.128718 2.416087 2.828513 14 C 3.955599 4.166426 6.375281 2.802734 5.006690 15 C 1.746355 4.157866 7.814799 2.986794 4.301427 16 C 5.213859 1.352761 3.584477 3.725007 3.277920 17 C 6.213847 3.612619 3.610218 2.753720 3.643227 18 C 2.536360 6.247265 9.937056 4.327635 5.674415 19 C 6.522554 2.337692 2.341945 4.861527 4.316160 20 C 7.364248 4.107702 2.351698 4.143023 4.602760 21 C 5.811133 3.371237 5.781128 4.225928 1.342586 22 C 1.716544 5.995243 10.118199 5.053696 5.815416 23 C 7.468886 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626126 11.091683 5.127028 6.670560 25 C 7.006178 4.984596 6.182032 4.081630 2.085743 26 C 4.703887 8.717976 12.396457 6.498121 7.815759 27 C 4.970802 8.037026 11.017756 4.840172 6.750947 28 C 6.078688 9.990634 13.497240 7.423553 8.854128 29 C 6.288977 9.400550 12.238048 6.019603 7.926961 30 C 6.759039 10.296762 13.425186 7.217801 8.903233 31 C 8.193336 11.694983 14.690519 8.455085 10.162272 32 H 2.792828 2.400576 6.054751 3.302508 4.046591 33 H 3.272725 3.866328 7.412064 2.532301 2.078990 34 H 3.202497 2.278894 6.433491 3.348323 2.061013 35 H 4.394523 4.990926 6.926846 2.494250 5.183400 36 H 4.823691 3.993382 5.444788 3.097659 5.134568 37 H 3.897748 4.704103 7.068895 3.827247 5.915907 38 H 5.159531 4.537543 6.334251 0.973320 2.545760 39 H 6.413490 4.488413 4.495865 2.344382 3.920360 40 H 6.938319 2.580921 2.606896 5.831411 4.982444 41 H 8.317806 5.190555 2.588559 4.773378 5.436458 42 H 5.663614 2.948875 5.835313 4.871984 2.129250 43 H 2.453450 6.800066 11.076521 6.085742 6.612032 44 H 7.964295 5.984445 6.601534 4.685589 3.126338 45 H 4.431238 8.694133 12.634210 6.992474 8.053156 46 H 4.896686 7.408972 10.089023 3.905254 6.074298 47 H 6.782670 10.854985 14.494889 8.465739 9.770502 48 H 7.114455 9.877166 12.357477 6.183194 8.238199 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611935 10.915041 12.999566 0.000000 10 C 3.206878 2.970231 4.412215 10.356031 0.000000 11 C 2.485937 4.469581 5.834617 10.039350 1.555972 12 C 3.570965 2.425989 3.601392 10.420247 1.547642 13 C 4.644541 3.296821 4.152704 11.784449 1.531779 14 C 2.988902 5.398864 6.897978 10.052164 2.545247 15 C 1.294836 4.943180 6.469114 8.866297 2.533184 16 C 5.509675 4.078849 4.236197 12.895686 2.562384 17 C 5.449969 3.631912 4.538973 12.153008 2.550188 18 C 1.380146 6.083396 7.830937 6.863178 4.398808 19 C 6.836026 4.971714 4.698939 14.188374 3.855027 20 C 6.787096 4.600591 4.975271 13.505615 3.841294 21 C 6.083256 2.198704 1.321112 12.468734 3.526670 22 C 2.314811 6.483277 7.928770 7.765427 4.756480 23 C 7.360228 5.165076 5.029911 14.439216 4.321658 24 C 2.458583 6.850403 8.760817 5.388365 5.516177 25 C 6.519626 1.322211 1.355001 12.063576 4.072533 26 C 3.738127 8.050609 9.872775 4.831490 6.807083 27 C 2.836729 6.661455 8.755169 4.834419 5.569670 28 C 4.875248 8.935516 10.846558 3.508631 7.909179 29 C 4.221003 7.702960 9.836956 3.510696 6.868975 30 C 5.067929 8.779909 10.830029 2.596128 7.935763 31 C 6.472269 9.935665 12.011080 1.157693 9.264838 32 H 3.327988 4.937062 5.916055 10.937984 2.141586 33 H 3.008465 2.718535 4.206162 9.440981 2.157511 34 H 3.970263 3.301659 3.915421 11.023423 2.200257 35 H 2.739543 5.327523 7.091284 9.251130 2.806108 36 H 4.027291 5.484959 6.791287 11.008432 2.765078 37 H 3.217712 6.406599 7.851178 10.085491 3.493784 38 H 3.787318 2.055986 4.156656 9.706715 1.936221 39 H 5.211060 3.592985 4.925140 11.439174 2.720076 40 H 7.578509 5.772201 5.175250 15.037594 4.716122 41 H 7.525459 5.219538 5.625381 13.909772 4.717131 42 H 6.380235 3.225978 2.153127 13.024808 3.915784 43 H 3.357114 7.312640 8.653652 7.729469 5.767026 44 H 7.255868 2.101734 2.149595 12.312943 4.911033 45 H 4.091241 8.449718 10.113272 5.636342 7.096416 46 H 2.460349 5.891795 8.049226 5.655991 4.780331 47 H 5.841310 9.895419 11.743835 3.485311 8.892957 48 H 4.856574 7.845601 10.043634 3.488452 7.200759 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880907 3.858387 2.488151 0.000000 16 C 3.170797 3.063852 1.393164 3.861017 4.489589 17 C 3.542055 3.664406 1.395382 3.579566 4.885486 18 C 3.669599 4.402607 5.874945 4.267590 2.215948 19 C 4.442735 4.372973 2.449243 4.874267 5.824133 20 C 4.716667 4.819877 2.436325 4.643606 6.140347 21 C 4.798557 2.529156 3.432017 6.006006 5.385177 22 C 3.914222 4.490105 6.155119 4.777226 2.434981 23 C 5.055257 5.077693 2.789881 5.174566 6.508718 24 C 4.936171 5.543178 7.011895 5.306607 3.583484 25 C 5.598205 3.471860 4.012542 6.514086 6.175618 26 C 6.157462 6.692694 8.310451 6.564352 4.720323 27 C 5.214993 5.784348 7.011209 5.353020 4.121103 28 C 7.350320 7.827026 9.413134 7.635980 5.970099 29 C 6.577809 7.063600 8.284032 6.618826 5.506839 30 C 7.530645 7.988483 9.401569 7.659507 6.298418 31 C 8.914323 9.324807 10.709417 8.971037 7.718790 32 H 1.095429 2.815031 2.635602 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178865 2.634323 34 H 2.720604 1.090055 2.898665 4.204882 3.016947 35 H 2.157481 4.159944 3.523225 1.090374 2.728725 36 H 2.170180 4.240168 2.699061 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724398 38 H 3.225215 2.442730 2.695300 3.756873 3.746368 39 H 3.722610 3.918790 2.131554 3.558779 4.902929 40 H 5.163319 5.044050 3.425830 5.671133 6.474743 41 H 5.596468 5.740630 3.423493 5.335345 6.995431 42 H 4.941306 2.862469 3.749867 6.234159 5.516849 43 H 4.949645 5.348133 7.151084 5.826768 3.494798 44 H 6.458199 4.454804 4.800434 7.240784 7.035367 45 H 6.334840 6.870393 8.579520 6.860284 4.840771 46 H 4.564544 5.169226 6.155751 4.606591 3.715710 47 H 8.289915 8.738966 10.402934 8.606409 6.867295 48 H 7.048055 7.497487 8.533760 6.958051 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766194 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395268 4.195150 6.845463 4.125618 4.815668 22 C 6.639804 7.243174 1.368151 7.994416 8.515092 23 C 2.362856 2.386722 8.612979 1.386827 1.385510 24 C 7.899681 7.743325 1.475005 9.248443 9.114737 25 C 4.528071 4.168437 7.366838 5.127890 4.802073 26 C 9.115704 9.104481 2.508687 10.478126 10.471448 27 C 8.083086 7.509235 2.482379 9.381949 8.883232 28 C 10.309368 10.096716 3.779165 11.663754 11.475749 29 C 9.405354 8.679567 3.761820 10.686187 10.041448 30 C 10.439408 9.907368 4.267073 11.758588 11.281677 31 C 11.792804 11.132541 5.705491 13.096802 12.495907 32 H 2.764083 3.831335 4.316128 3.979550 4.794491 33 H 4.122070 4.472017 3.632994 5.449173 5.724042 34 H 2.942732 4.213631 4.649249 4.232337 5.214211 35 H 4.573045 3.784630 4.058826 5.593242 4.949812 36 H 3.411244 2.946139 5.332221 4.186755 3.798867 37 H 4.591622 4.581282 4.295053 5.548312 5.534790 38 H 3.968098 2.869796 4.905275 5.021219 4.183398 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646193 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325615 4.698816 7.067306 3.990339 5.210524 43 H 7.553858 8.277740 2.212283 8.899480 9.537670 44 H 5.402876 4.689233 8.110827 5.874904 5.206811 45 H 9.241423 9.497645 2.735821 10.606274 10.838647 46 H 7.310413 6.540993 2.668080 8.565041 7.904690 47 H 11.247502 11.131475 4.656821 12.610470 12.508951 48 H 9.743494 8.762312 4.632232 10.969242 10.090137 21 22 23 24 25 21 C 0.000000 22 C 6.816156 0.000000 23 C 4.762115 8.816983 0.000000 24 C 7.901833 2.538139 9.764025 0.000000 25 C 2.088854 7.688329 5.225827 8.135773 0.000000 26 C 8.987610 3.027547 11.067958 1.400712 9.302560 27 C 8.057247 3.765485 9.706738 1.400392 7.941350 28 C 10.057371 4.409036 12.169330 2.421374 10.168778 29 C 9.233009 4.947564 10.940981 2.420740 8.936022 30 C 10.168117 5.206444 12.112118 2.792238 10.002128 31 C 11.427084 6.620814 13.389053 4.230673 11.116501 32 H 4.774404 4.233342 4.826705 5.696609 5.926570 33 H 3.249123 3.803884 6.104296 4.655678 3.886931 34 H 2.645452 4.416688 5.193218 5.935329 4.133626 35 H 6.318072 4.859672 5.718616 4.846715 6.505316 36 H 5.991703 5.799786 4.319039 6.367234 6.458168 37 H 6.878989 4.684611 5.937454 5.333852 7.534820 38 H 3.772116 5.614033 5.071896 5.602339 3.255208 39 H 4.692597 7.214052 3.374032 7.352013 4.258941 40 H 4.573320 8.508896 2.162246 9.975549 5.821593 41 H 5.656093 9.385067 2.140268 9.782908 5.322698 42 H 1.081180 6.835790 4.883565 8.238867 3.149780 43 H 7.533676 1.079755 9.785979 2.942352 8.472277 44 H 3.132769 8.540832 5.760217 8.750979 1.080327 45 H 9.139584 2.733126 11.313741 2.160954 9.676985 46 H 7.408373 4.024980 8.793190 2.144999 7.176620 47 H 10.934843 5.075452 13.165315 3.406412 11.108075 48 H 9.558203 5.889552 11.092600 3.405886 9.034413 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808083 6.145209 8.076338 7.524009 8.389056 33 H 5.762423 4.920450 6.855345 6.162433 7.026954 34 H 6.969694 6.395028 8.198046 7.714338 8.525829 35 H 6.166454 4.641355 7.104291 5.823535 6.957312 36 H 7.644652 6.332809 8.698418 7.566141 8.664108 37 H 6.465150 5.533078 7.557172 6.773145 7.691360 38 H 6.942738 5.234926 7.799441 6.320848 7.528889 39 H 8.742883 6.938969 9.627173 8.017322 9.304924 40 H 11.146981 10.216030 12.381069 11.547096 12.564305 41 H 11.163829 9.421960 12.094905 10.501552 11.793966 42 H 9.254903 8.556975 10.405124 9.788129 10.647073 43 H 2.921788 4.302931 4.252730 5.302101 5.281055 44 H 9.923922 8.412372 10.688731 9.297090 10.401695 45 H 1.084787 3.403139 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350929 3.339256 0.000000 34 H 9.903357 2.571712 1.783319 0.000000 35 H 8.205776 3.061775 4.243977 4.689972 0.000000 36 H 9.947363 2.508142 4.738789 4.530845 1.778305 37 H 9.003881 2.491090 4.902686 4.834319 1.775048 38 H 8.707037 4.038076 2.552166 3.501182 3.437443 39 H 10.461390 4.281568 4.512044 4.671561 3.441022 40 H 13.929010 4.518519 6.127574 4.698460 6.482439 41 H 12.944389 5.766871 6.579903 6.222662 5.499221 42 H 11.953216 4.682261 3.641792 2.538197 6.704516 43 H 6.623937 5.170862 4.620507 5.178650 5.922194 44 H 11.427132 6.866351 4.775778 5.185238 7.120095 45 H 4.588470 6.831255 5.977635 6.980134 6.623222 46 H 4.604582 5.578304 4.409468 5.890642 3.798493 47 H 2.671783 8.954813 7.755261 9.041877 8.119815 48 H 2.672732 8.058490 6.643955 8.252406 6.052118 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949066 4.793307 0.000000 39 H 3.060511 4.610968 2.410148 0.000000 40 H 5.014069 6.223901 5.995097 4.955109 0.000000 41 H 4.447171 6.218915 4.745804 2.505543 4.295544 42 H 6.216410 6.996440 4.582064 5.353164 4.200755 43 H 6.845476 5.663107 6.591563 8.268996 9.347205 44 H 7.142479 8.295393 3.773781 4.623092 6.596854 45 H 7.947928 6.665402 7.468838 9.248049 11.187211 46 H 5.510858 4.938882 4.308364 5.914427 9.450805 47 H 9.680933 8.464187 8.835975 10.687826 13.290742 48 H 7.818555 7.195776 6.409017 7.994771 11.886857 41 42 43 44 45 41 H 0.000000 42 H 6.136558 0.000000 43 H 10.426695 7.484581 0.000000 44 H 5.529353 4.165667 9.327970 0.000000 45 H 11.602004 9.284460 2.275457 10.377653 0.000000 46 H 8.398312 7.975524 4.768216 7.616813 4.293026 47 H 13.148802 11.235893 4.712154 11.638113 2.464148 48 H 10.446148 10.204634 6.321628 9.280185 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891719 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232696746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2313 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000003044 -0.000001680 2 9 0.000000070 -0.000002340 -0.000000892 3 9 0.000000105 0.000001188 -0.000001063 4 8 -0.000000066 0.000001418 0.000000442 5 7 -0.000000069 -0.000000988 0.000002230 6 7 0.000000262 -0.000000161 -0.000000997 7 7 -0.000000285 0.000000349 0.000003417 8 7 -0.000000402 -0.000001042 0.000004230 9 7 0.000000046 0.000002654 0.000001072 10 6 0.000000065 0.000000041 -0.000000078 11 6 0.000000112 -0.000000397 -0.000001694 12 6 -0.000000072 -0.000001355 0.000001092 13 6 0.000000095 0.000000326 -0.000000364 14 6 0.000000176 0.000001012 -0.000002801 15 6 -0.000000041 -0.000001052 -0.000001451 16 6 0.000000003 -0.000000860 -0.000000777 17 6 -0.000000023 0.000001847 -0.000000275 18 6 0.000000241 -0.000001039 -0.000000973 19 6 -0.000000013 -0.000000614 -0.000001093 20 6 0.000000018 0.000002136 -0.000000411 21 6 -0.000000234 -0.000002047 0.000003056 22 6 0.000000096 -0.000002597 -0.000001470 23 6 0.000000081 0.000000907 -0.000000813 24 6 -0.000000035 -0.000000298 -0.000000569 25 6 -0.000000017 -0.000000136 0.000004179 26 6 -0.000000237 -0.000001058 -0.000000705 27 6 0.000000006 0.000001161 0.000000231 28 6 -0.000000000 -0.000000373 0.000000021 29 6 -0.000000283 0.000001976 0.000000335 30 6 -0.000000003 0.000001237 0.000000291 31 6 0.000000031 0.000002041 0.000000760 32 1 0.000000130 -0.000001371 -0.000002205 33 1 -0.000000142 -0.000001351 0.000001441 34 1 -0.000000053 -0.000002474 0.000000609 35 1 0.000000162 0.000001927 -0.000002314 36 1 0.000000186 0.000001444 -0.000002994 37 1 0.000000258 0.000000646 -0.000003936 38 1 -0.000000069 0.000001448 0.000001577 39 1 0.000000005 0.000002778 0.000000124 40 1 0.000000091 -0.000001570 -0.000001335 41 1 0.000000050 0.000003314 -0.000000284 42 1 -0.000000207 -0.000003023 0.000002494 43 1 0.000000049 -0.000003582 -0.000001215 44 1 -0.000000358 0.000001017 0.000005230 45 1 0.000000084 -0.000002245 -0.000001062 46 1 0.000000085 0.000001842 0.000000070 47 1 0.000000069 -0.000000904 -0.000000258 48 1 0.000000000 0.000003211 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005230 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000056 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 2.73D-11 DEPred=-9.14D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.30297347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58943 0.41057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 -0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 -0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 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0.00000 3.13853 D97 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D98 -0.00131 0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 -0.00000 -0.00000 -3.13246 D102 0.02354 -0.00000 -0.00000 -0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00000 0.00000 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.609560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745246 -1.570319 2.611261 2 9 0 -3.549738 -0.898623 1.750508 3 9 0 -6.946884 -0.979020 -1.466044 4 8 0 -0.786286 0.289485 -1.237570 5 7 0 -2.181881 2.002418 0.774047 6 7 0 1.563625 -1.046318 0.241174 7 7 0 -1.975595 2.737073 -0.338036 8 7 0 -3.800782 3.472933 0.762465 9 7 0 8.679456 0.813943 -1.719932 10 6 0 -1.504199 -0.187922 -0.127182 11 6 0 -0.870562 -1.549408 0.280139 12 6 0 -1.370790 0.828613 1.032152 13 6 0 -2.977452 -0.400215 -0.488849 14 6 0 -0.778643 -2.495180 -0.919909 15 6 0 0.492554 -1.364316 0.895608 16 6 0 -3.933674 -0.750494 0.461861 17 6 0 -3.426308 -0.253469 -1.801894 18 6 0 2.660452 -0.940696 1.072209 19 6 0 -5.271357 -0.950454 0.169957 20 6 0 -4.760423 -0.446043 -2.148546 21 6 0 -3.280092 2.444261 1.407487 22 6 0 2.403990 -1.186022 2.393525 23 6 0 -5.659037 -0.791062 -1.152006 24 6 0 3.964013 -0.574786 0.486992 25 6 0 -2.969832 3.607839 -0.299303 26 6 0 5.149467 -0.668165 1.227243 27 6 0 4.019613 -0.123527 -0.837534 28 6 0 6.364273 -0.309918 0.664886 29 6 0 5.230604 0.235660 -1.410086 30 6 0 6.406779 0.144765 -0.658318 31 6 0 7.665772 0.515524 -1.247021 32 1 0 -1.528073 -1.982002 1.042048 33 1 0 -0.323295 1.131700 1.105262 34 1 0 -1.695439 0.405579 1.982869 35 1 0 -0.109857 -2.072032 -1.669968 36 1 0 -1.764806 -2.646808 -1.364768 37 1 0 -0.385493 -3.463411 -0.602783 38 1 0 -1.011312 1.229681 -1.350462 39 1 0 -2.700299 0.009860 -2.562144 40 1 0 -5.980349 -1.217483 0.943282 41 1 0 -5.107046 -0.333099 -3.168519 42 1 0 -3.647002 1.993290 2.319053 43 1 0 3.081727 -1.154253 3.233485 44 1 0 -3.091948 4.364689 -1.060468 45 1 0 5.129086 -1.035959 2.247573 46 1 0 3.099815 -0.057758 -1.406910 47 1 0 7.281012 -0.385125 1.238783 48 1 0 5.272568 0.587391 -2.434838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431587 0.000000 3 F 8.725991 4.679025 0.000000 4 O 4.540701 4.239915 6.293987 0.000000 5 N 4.970703 3.352693 6.050804 2.988048 0.000000 6 N 2.561569 5.333516 8.680316 3.081093 4.858761 7 N 5.886846 4.478641 6.308365 2.866061 1.348703 8 N 7.036960 4.488848 5.889321 4.818887 2.187096 9 N 9.348562 12.826926 15.730915 9.492523 11.207187 10 C 3.803957 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124659 6.347928 2.385806 3.818242 12 C 3.567362 2.871793 6.371919 2.404983 1.449933 13 C 4.983805 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166424 6.375280 2.802735 5.006690 15 C 1.746355 4.157866 7.814799 2.986794 4.301427 16 C 5.213860 1.352761 3.584477 3.725007 3.277920 17 C 6.213847 3.612619 3.610218 2.753720 3.643225 18 C 2.536360 6.247265 9.937057 4.327635 5.674417 19 C 6.522554 2.337692 2.341945 4.861527 4.316160 20 C 7.364249 4.107702 2.351698 4.143024 4.602759 21 C 5.811133 3.371238 5.781124 4.225927 1.342587 22 C 1.716544 5.995243 10.118199 5.053695 5.815417 23 C 7.468886 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626126 11.091683 5.127028 6.670562 25 C 7.006177 4.984598 6.182031 4.081629 2.085743 26 C 4.703887 8.717975 12.396457 6.498120 7.815758 27 C 4.970802 8.037028 11.017756 4.840173 6.750953 28 C 6.078688 9.990634 13.497240 7.423552 8.854128 29 C 6.288977 9.400552 12.238047 6.019604 7.926968 30 C 6.759039 10.296763 13.425186 7.217801 8.903237 31 C 8.193336 11.694984 14.690519 8.455085 10.162276 32 H 2.792828 2.400575 6.054752 3.302508 4.046591 33 H 3.272723 3.866328 7.412064 2.532302 2.078990 34 H 3.202498 2.278894 6.433490 3.348323 2.061013 35 H 4.394523 4.990924 6.926846 2.494250 5.183400 36 H 4.823691 3.993380 5.444787 3.097660 5.134567 37 H 3.897749 4.704101 7.068894 3.827247 5.915907 38 H 5.159530 4.537544 6.334251 0.973320 2.545760 39 H 6.413491 4.488413 4.495865 2.344383 3.920358 40 H 6.938319 2.580921 2.606896 5.831411 4.982445 41 H 8.317806 5.190555 2.588559 4.773379 5.436456 42 H 5.663615 2.948875 5.835307 4.871982 2.129250 43 H 2.453450 6.800066 11.076521 6.085741 6.612033 44 H 7.964294 5.984448 6.601534 4.685588 3.126338 45 H 4.431237 8.694132 12.634210 6.992472 8.053152 46 H 4.896686 7.408975 10.089023 3.905258 6.074308 47 H 6.782670 10.854984 14.494889 8.465738 9.770501 48 H 7.114455 9.877168 12.357476 6.183196 8.238207 6 7 8 9 10 6 N 0.000000 7 N 5.213023 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611935 10.915044 12.999572 0.000000 10 C 3.206879 2.970231 4.412214 10.356032 0.000000 11 C 2.485937 4.469582 5.834616 10.039350 1.555972 12 C 3.570967 2.425989 3.601392 10.420250 1.547642 13 C 4.644542 3.296822 4.152702 11.784449 1.531779 14 C 2.988902 5.398864 6.897976 10.052162 2.545247 15 C 1.294837 4.943180 6.469114 8.866297 2.533184 16 C 5.509675 4.078852 4.236196 12.895687 2.562384 17 C 5.449970 3.631912 4.538969 12.153008 2.550188 18 C 1.380146 6.083396 7.830939 6.863178 4.398809 19 C 6.836026 4.971716 4.698937 14.188374 3.855027 20 C 6.787097 4.600592 4.975266 13.505615 3.841294 21 C 6.083257 2.198704 1.321113 12.468740 3.526669 22 C 2.314810 6.483276 7.928771 7.765428 4.756480 23 C 7.360228 5.165078 5.029908 14.439216 4.321658 24 C 2.458583 6.850403 8.760819 5.388366 5.516177 25 C 6.519627 1.322211 1.355001 12.063580 4.072532 26 C 3.738127 8.050606 9.872774 4.831491 6.807082 27 C 2.836729 6.661460 8.755176 4.834419 5.569672 28 C 4.875248 8.935514 10.846559 3.508631 7.909179 29 C 4.221002 7.702965 9.836964 3.510697 6.868976 30 C 5.067928 8.779911 10.830033 2.596129 7.935764 31 C 6.472269 9.935668 12.011085 1.157693 9.264839 32 H 3.327988 4.937062 5.916054 10.937983 2.141586 33 H 3.008467 2.718534 4.206162 9.440986 2.157511 34 H 3.970266 3.301659 3.915421 11.023427 2.200257 35 H 2.739543 5.327524 7.091283 9.251129 2.806108 36 H 4.027291 5.484960 6.791285 11.008431 2.765078 37 H 3.217712 6.406600 7.851177 10.085489 3.493784 38 H 3.787318 2.055986 4.156655 9.706716 1.936221 39 H 5.211060 3.592985 4.925135 11.439174 2.720076 40 H 7.578509 5.772204 5.175249 15.037595 4.716122 41 H 7.525460 5.219538 5.625376 13.909772 4.717131 42 H 6.380237 3.225978 2.153128 13.024816 3.915783 43 H 3.357113 7.312639 8.653653 7.729470 5.767026 44 H 7.255869 2.101734 2.149595 12.312946 4.911033 45 H 4.091242 8.449713 10.113269 5.636343 7.096414 46 H 2.460348 5.891805 8.049236 5.655991 4.780334 47 H 5.841310 9.895415 11.743834 3.485312 8.892956 48 H 4.856573 7.845609 10.043644 3.488452 7.200761 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880908 3.858387 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861016 4.489589 17 C 3.542056 3.664406 1.395382 3.579566 4.885486 18 C 3.669599 4.402609 5.874945 4.267590 2.215948 19 C 4.442734 4.372972 2.449243 4.874266 5.824133 20 C 4.716667 4.819876 2.436325 4.643607 6.140347 21 C 4.798556 2.529156 3.432015 6.006005 5.385177 22 C 3.914222 4.490106 6.155119 4.777226 2.434981 23 C 5.055257 5.077692 2.789881 5.174566 6.508718 24 C 4.936171 5.543180 7.011895 5.306606 3.583483 25 C 5.598204 3.471860 4.012541 6.514085 6.175618 26 C 6.157462 6.692694 8.310450 6.564353 4.720323 27 C 5.214992 5.784353 7.011209 5.353016 4.121103 28 C 7.350320 7.827026 9.413134 7.635981 5.970099 29 C 6.577808 7.063606 8.284033 6.618823 5.506839 30 C 7.530644 7.988486 9.401569 7.659505 6.298418 31 C 8.914323 9.324811 10.709417 8.971036 7.718790 32 H 1.095429 2.815030 2.635602 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178865 2.634323 34 H 2.720604 1.090055 2.898664 4.204882 3.016948 35 H 2.157481 4.159945 3.523224 1.090374 2.728725 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724398 38 H 3.225215 2.442730 2.695300 3.756874 3.746367 39 H 3.722611 3.918789 2.131554 3.558781 4.902929 40 H 5.163318 5.044050 3.425831 5.671131 6.474743 41 H 5.596468 5.740629 3.423493 5.335345 6.995431 42 H 4.941305 2.862469 3.749863 6.234157 5.516850 43 H 4.949645 5.348133 7.151084 5.826768 3.494798 44 H 6.458199 4.454804 4.800434 7.240783 7.035367 45 H 6.334840 6.870391 8.579519 6.860287 4.840771 46 H 4.564542 5.169234 6.155753 4.606586 3.715709 47 H 8.289915 8.738966 10.402933 8.606411 6.867295 48 H 7.048053 7.497494 8.533761 6.958046 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395266 4.195146 6.845466 4.125616 4.815663 22 C 6.639804 7.243174 1.368150 7.994417 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899682 7.743325 1.475005 9.248443 9.114737 25 C 4.528071 4.168435 7.366839 5.127891 4.802070 26 C 9.115703 9.104480 2.508686 10.478126 10.471448 27 C 8.083087 7.509235 2.482378 9.381950 8.883232 28 C 10.309367 10.096716 3.779165 11.663754 11.475749 29 C 9.405354 8.679567 3.761819 10.686188 10.041448 30 C 10.439409 9.907368 4.267073 11.758589 11.281677 31 C 11.792804 11.132541 5.705491 13.096802 12.495907 32 H 2.764082 3.831336 4.316129 3.979550 4.794492 33 H 4.122070 4.472017 3.632996 5.449173 5.724042 34 H 2.942731 4.213630 4.649252 4.232336 5.214210 35 H 4.573044 3.784630 4.058826 5.593241 4.949812 36 H 3.411242 2.946140 5.332221 4.186753 3.798868 37 H 4.591620 4.581283 4.295052 5.548310 5.534791 38 H 3.968099 2.869796 4.905275 5.021220 4.183399 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082591 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325611 4.698811 7.067309 3.990335 5.210518 43 H 7.553859 8.277740 2.212283 8.899481 9.537670 44 H 5.402877 4.689231 8.110827 5.874906 5.206810 45 H 9.241423 9.497644 2.735821 10.606273 10.838647 46 H 7.310415 6.540994 2.668080 8.565042 7.904691 47 H 11.247501 11.131475 4.656821 12.610470 12.508951 48 H 9.743496 8.762312 4.632232 10.969243 10.090137 21 22 23 24 25 21 C 0.000000 22 C 6.816158 0.000000 23 C 4.762111 8.816983 0.000000 24 C 7.901836 2.538139 9.764025 0.000000 25 C 2.088854 7.688328 5.225826 8.135775 0.000000 26 C 8.987611 3.027546 11.067958 1.400711 9.302558 27 C 8.057255 3.765485 9.706738 1.400391 7.941356 28 C 10.057373 4.409036 12.169330 2.421374 10.168777 29 C 9.233016 4.947564 10.940980 2.420740 8.936028 30 C 10.168122 5.206444 12.112118 2.792238 10.002130 31 C 11.427090 6.620815 13.389053 4.230673 11.116504 32 H 4.774403 4.233342 4.826705 5.696608 5.926570 33 H 3.249124 3.803884 6.104295 4.655680 3.886931 34 H 2.645452 4.416690 5.193217 5.935332 4.133626 35 H 6.318070 4.859672 5.718615 4.846714 6.505314 36 H 5.991700 5.799786 4.319039 6.367233 6.458167 37 H 6.878988 4.684611 5.937454 5.333851 7.534819 38 H 3.772115 5.614032 5.071897 5.602339 3.255207 39 H 4.692593 7.214052 3.374032 7.352013 4.258937 40 H 4.573318 8.508897 2.162246 9.975549 5.821594 41 H 5.656088 9.385067 2.140268 9.782908 5.322695 42 H 1.081180 6.835793 4.883559 8.238872 3.149781 43 H 7.533678 1.079755 9.785980 2.942352 8.472277 44 H 3.132770 8.540831 5.760217 8.750979 1.080327 45 H 9.139582 2.733125 11.313741 2.160954 9.676979 46 H 7.408383 4.024980 8.793191 2.144999 7.176630 47 H 10.934843 5.075452 13.165315 3.406412 11.108072 48 H 9.558212 5.889552 11.092601 3.405886 9.034422 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808084 6.145208 8.076338 7.524008 8.389055 33 H 5.762423 4.920458 6.855345 6.162439 7.026958 34 H 6.969694 6.395034 8.198048 7.714344 8.525833 35 H 6.166455 4.641352 7.104292 5.823531 6.957311 36 H 7.644653 6.332806 8.698419 7.566138 8.664107 37 H 6.465152 5.533073 7.557173 6.773140 7.691358 38 H 6.942736 5.234929 7.799440 6.320851 7.528890 39 H 8.742883 6.938969 9.627173 8.017322 9.304924 40 H 11.146981 10.216031 12.381069 11.547096 12.564305 41 H 11.163828 9.421960 12.094904 10.501552 11.793966 42 H 9.254904 8.556982 10.405127 9.788137 10.647079 43 H 2.921787 4.302932 4.252730 5.302102 5.281056 44 H 9.923919 8.412377 10.688729 9.297096 10.401697 45 H 1.084787 3.403139 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350934 3.339256 0.000000 34 H 9.903361 2.571711 1.783319 0.000000 35 H 8.205775 3.061775 4.243979 4.689972 0.000000 36 H 9.947362 2.508142 4.738790 4.530845 1.778305 37 H 9.003879 2.491090 4.902686 4.834319 1.775048 38 H 8.707038 4.038076 2.552166 3.501182 3.437443 39 H 10.461390 4.281569 4.512044 4.671561 3.441023 40 H 13.929011 4.518518 6.127573 4.698459 6.482437 41 H 12.944389 5.766872 6.579903 6.222661 5.499222 42 H 11.953222 4.682259 3.641793 2.538197 6.704514 43 H 6.623938 5.170862 4.620507 5.178652 5.922194 44 H 11.427135 6.866351 4.775777 5.185238 7.120094 45 H 4.588471 6.831256 5.977632 6.980133 6.623225 46 H 4.604582 5.578303 4.409479 5.890650 3.798486 47 H 2.671783 8.954814 7.755260 9.041877 8.119817 48 H 2.672732 8.058488 6.643964 8.252413 6.052113 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793307 0.000000 39 H 3.060513 4.610969 2.410148 0.000000 40 H 5.014067 6.223899 5.995098 4.955109 0.000000 41 H 4.447172 6.218916 4.745804 2.505543 4.295544 42 H 6.216406 6.996438 4.582063 5.353159 4.200751 43 H 6.845476 5.663107 6.591562 8.268996 9.347205 44 H 7.142478 8.295392 3.773780 4.623089 6.596856 45 H 7.947931 6.665407 7.468834 9.248048 11.187210 46 H 5.510853 4.938874 4.308370 5.914428 9.450806 47 H 9.680935 8.464190 8.835973 10.687826 13.290742 48 H 7.818551 7.195769 6.409022 7.994771 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136551 0.000000 43 H 10.426695 7.484584 0.000000 44 H 5.529351 4.165667 9.327970 0.000000 45 H 11.602003 9.284459 2.275455 10.377646 0.000000 46 H 8.398312 7.975534 4.768217 7.616823 4.293026 47 H 13.148802 11.235894 4.712153 11.638109 2.464148 48 H 10.446147 10.204644 6.321629 9.280195 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232668619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3351 2825. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000026 -0.000003008 -0.000001653 2 9 0.000000055 -0.000002288 -0.000000891 3 9 0.000000072 0.000001174 -0.000001066 4 8 -0.000000100 0.000001403 0.000000445 5 7 -0.000000035 -0.000000935 0.000002254 6 7 0.000000190 -0.000000206 -0.000001012 7 7 -0.000000506 0.000000135 0.000003361 8 7 -0.000000452 -0.000001022 0.000004214 9 7 0.000000014 0.000002705 0.000001119 10 6 0.000000051 0.000000006 -0.000000053 11 6 0.000000101 -0.000000410 -0.000001719 12 6 -0.000000130 -0.000001336 0.000001083 13 6 0.000000049 0.000000321 -0.000000423 14 6 0.000000186 0.000000995 -0.000002815 15 6 0.000000071 -0.000001038 -0.000001509 16 6 0.000000042 -0.000000863 -0.000000785 17 6 0.000000000 0.000001832 -0.000000230 18 6 0.000000092 -0.000001073 -0.000001030 19 6 -0.000000023 -0.000000587 -0.000001081 20 6 0.000000029 0.000002115 -0.000000413 21 6 -0.000000056 -0.000002056 0.000003091 22 6 0.000000130 -0.000002616 -0.000001344 23 6 0.000000112 0.000000925 -0.000000823 24 6 0.000000026 -0.000000292 -0.000000551 25 6 0.000000083 -0.000000018 0.000004195 26 6 -0.000000151 -0.000001172 -0.000000741 27 6 -0.000000002 0.000001290 0.000000212 28 6 0.000000018 -0.000000435 -0.000000173 29 6 -0.000000109 0.000002107 0.000000456 30 6 0.000000098 0.000001278 0.000000258 31 6 -0.000000196 0.000001917 0.000000835 32 1 0.000000141 -0.000001369 -0.000002200 33 1 -0.000000110 -0.000001344 0.000001436 34 1 -0.000000044 -0.000002480 0.000000617 35 1 0.000000157 0.000001924 -0.000002303 36 1 0.000000195 0.000001449 -0.000002984 37 1 0.000000254 0.000000662 -0.000003938 38 1 -0.000000054 0.000001452 0.000001576 39 1 0.000000010 0.000002756 0.000000130 40 1 0.000000090 -0.000001560 -0.000001322 41 1 0.000000050 0.000003298 -0.000000290 42 1 -0.000000192 -0.000002977 0.000002489 43 1 0.000000037 -0.000003568 -0.000001207 44 1 -0.000000389 0.000001020 0.000005229 45 1 0.000000100 -0.000002333 -0.000001093 46 1 0.000000050 0.000001922 0.000000081 47 1 0.000000047 -0.000000988 -0.000000294 48 1 -0.000000026 0.000003289 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005229 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000112 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= 9.09D-13 DEPred=-4.61D-12 R=-1.97D-01 Trust test=-1.97D-01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.41488452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24277 0.75723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 -0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 -0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 -0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 -0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 -0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 -0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 -0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 -0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 -0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 -0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 0.00000 1.85792 A18 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 -0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 -0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 -0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 -0.00000 0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 0.00000 2.03510 A30 1.91383 0.00000 -0.00000 0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 0.00000 1.98866 A37 2.11485 -0.00000 -0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 -0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 -0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 -0.00000 -0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 0.00000 2.00295 A46 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 -0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 -0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 -0.00000 0.00000 -0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 0.00000 -0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 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2.07461 0.00000 -0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 -0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 0.00000 2.08920 A79 2.10367 0.00000 -0.00000 0.00000 -0.00000 2.10367 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 0.00000 -0.00000 0.00000 0.00000 2.09114 A83 2.09350 0.00000 -0.00000 0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 A85 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 -0.00000 -0.00000 0.00000 0.00000 0.00644 D2 -3.13368 -0.00000 -0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 0.00000 -0.00000 -0.00000 -0.00000 3.12563 D5 -2.88317 -0.00000 -0.00000 0.00000 0.00000 -2.88317 D6 -0.80422 0.00000 -0.00000 0.00000 0.00000 -0.80422 D7 1.31948 0.00000 -0.00000 0.00000 0.00000 1.31948 D8 3.02901 0.00000 0.00000 0.00000 0.00000 3.02901 D9 0.01511 0.00000 0.00000 -0.00000 0.00000 0.01511 D10 -1.02198 0.00000 0.00000 0.00000 0.00000 -1.02198 D11 1.05302 0.00000 0.00000 0.00000 0.00000 1.05302 D12 3.12430 0.00000 0.00000 0.00000 0.00000 3.12430 D13 1.96280 0.00000 0.00000 0.00000 0.00000 1.96281 D14 -2.24538 0.00000 0.00000 0.00000 0.00000 -2.24538 D15 -0.17410 0.00000 0.00000 0.00000 0.00000 -0.17410 D16 -0.02108 -0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 0.00000 -0.00000 0.00000 0.00000 3.12594 D18 -3.01886 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12817 0.00000 -0.00000 -0.00000 -0.00000 0.12816 D20 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 -0.00000 -0.00000 0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01677 0.00000 -0.00000 0.00000 -0.00000 0.01677 D27 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 -0.00000 0.00000 -0.00000 0.00000 -0.00737 D29 3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D30 -0.91056 0.00000 0.00000 0.00000 0.00000 -0.91055 D31 1.23835 0.00000 0.00000 0.00000 0.00000 1.23835 D32 -2.99445 0.00000 0.00000 0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 0.00000 0.00000 -2.97652 D34 -0.82762 0.00000 0.00000 0.00000 0.00000 -0.82762 D35 1.22277 0.00000 0.00000 0.00000 0.00000 1.22277 D36 1.18330 0.00000 0.00000 0.00000 0.00000 1.18330 D37 -2.95098 0.00000 0.00000 0.00000 0.00000 -2.95098 D38 -0.90059 0.00000 0.00000 0.00000 0.00000 -0.90059 D39 1.29234 -0.00000 0.00000 -0.00000 0.00000 1.29234 D40 -0.78821 0.00000 0.00000 -0.00000 0.00000 -0.78821 D41 -2.89807 0.00000 0.00000 -0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 0.00000 -0.00000 0.00000 -2.94350 D43 1.25913 0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85073 0.00000 0.00000 0.00000 0.00000 -0.85073 D45 -0.83196 -0.00000 0.00000 -0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 -0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 0.00000 0.00000 0.00000 0.00000 0.10901 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18991 D51 -1.94830 0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 -0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 -0.00000 0.00000 0.00000 0.00000 2.21622 D54 1.10974 0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99053 0.00000 0.00000 0.00000 0.00000 -0.99053 D56 -3.08498 0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 -0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03547 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-0.00000 -0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D106 -0.00530 -0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 0.00000 -0.00000 0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.468790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745244 -1.570322 2.611258 2 9 0 -3.549736 -0.898616 1.750511 3 9 0 -6.946888 -0.979021 -1.466035 4 8 0 -0.786289 0.289481 -1.237576 5 7 0 -2.181877 2.002418 0.774042 6 7 0 1.563625 -1.046319 0.241172 7 7 0 -1.975595 2.737070 -0.338042 8 7 0 -3.800774 3.472937 0.762467 9 7 0 8.679456 0.813951 -1.719923 10 6 0 -1.504199 -0.187924 -0.127185 11 6 0 -0.870562 -1.549410 0.280135 12 6 0 -1.370786 0.828612 1.032147 13 6 0 -2.977453 -0.400216 -0.488850 14 6 0 -0.778644 -2.495181 -0.919913 15 6 0 0.492553 -1.364318 0.895605 16 6 0 -3.933674 -0.750491 0.461864 17 6 0 -3.426311 -0.253474 -1.801894 18 6 0 2.660451 -0.940697 1.072207 19 6 0 -5.271358 -0.950451 0.169963 20 6 0 -4.760427 -0.446048 -2.148543 21 6 0 -3.280083 2.444265 1.407488 22 6 0 2.403987 -1.186024 2.393524 23 6 0 -5.659040 -0.791063 -1.152000 24 6 0 3.964012 -0.574787 0.486993 25 6 0 -2.969830 3.607839 -0.299306 26 6 0 5.149466 -0.668169 1.227243 27 6 0 4.019613 -0.123522 -0.837532 28 6 0 6.364273 -0.309921 0.664889 29 6 0 5.230604 0.235667 -1.410082 30 6 0 6.406778 0.144768 -0.658314 31 6 0 7.665772 0.515529 -1.247014 32 1 0 -1.528073 -1.982005 1.042044 33 1 0 -0.323291 1.131698 1.105254 34 1 0 -1.695433 0.405579 1.982866 35 1 0 -0.109858 -2.072034 -1.669971 36 1 0 -1.764807 -2.646809 -1.364773 37 1 0 -0.385495 -3.463413 -0.602787 38 1 0 -1.011314 1.229678 -1.350468 39 1 0 -2.700304 0.009852 -2.562146 40 1 0 -5.980348 -1.217476 0.943290 41 1 0 -5.107052 -0.333107 -3.168516 42 1 0 -3.646989 1.993297 2.319057 43 1 0 3.081724 -1.154254 3.233484 44 1 0 -3.091948 4.364688 -1.060471 45 1 0 5.129085 -1.035968 2.247572 46 1 0 3.099815 -0.057749 -1.406908 47 1 0 7.281010 -0.385130 1.238785 48 1 0 5.272569 0.587403 -2.434831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431583 0.000000 3 F 8.725987 4.679025 0.000000 4 O 4.540703 4.239915 6.293987 0.000000 5 N 4.970701 3.352689 6.050806 2.988048 0.000000 6 N 2.561569 5.333515 8.680317 3.081096 4.858759 7 N 5.886847 4.478637 6.308363 2.866060 1.348703 8 N 7.036958 4.488845 5.889328 4.818889 2.187096 9 N 9.348562 12.826922 15.730920 9.492526 11.207180 10 C 3.803957 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124661 6.347928 2.385806 3.818242 12 C 3.567361 2.871792 6.371919 2.404982 1.449933 13 C 4.983803 2.364455 4.128718 2.416087 2.828513 14 C 3.955599 4.166430 6.375282 2.802733 5.006690 15 C 1.746355 4.157865 7.814798 2.986796 4.301426 16 C 5.213856 1.352761 3.584477 3.725007 3.277919 17 C 6.213845 3.612620 3.610218 2.753720 3.643228 18 C 2.536360 6.247262 9.937056 4.327638 5.674413 19 C 6.522550 2.337692 2.341945 4.861527 4.316160 20 C 7.364246 4.107702 2.351698 4.143023 4.602762 21 C 5.811130 3.371235 5.781131 4.225928 1.342587 22 C 1.716544 5.995239 10.118197 5.053698 5.815414 23 C 7.468883 3.589610 1.338842 4.991854 4.858378 24 C 3.982971 7.626123 11.091684 5.127031 6.670557 25 C 7.006177 4.984594 6.182033 4.081630 2.085743 26 C 4.703886 8.717971 12.396457 6.498124 7.815754 27 C 4.970802 8.037025 11.017760 4.840175 6.750946 28 C 6.078688 9.990630 13.497241 7.423556 8.854123 29 C 6.288977 9.400549 12.238052 6.019606 7.926960 30 C 6.759039 10.296760 13.425189 7.217805 8.903231 31 C 8.193336 11.694981 14.690523 8.455088 10.162269 32 H 2.792827 2.400578 6.054749 3.302508 4.046592 33 H 3.272725 3.866327 7.412064 2.532301 2.078990 34 H 3.202494 2.278893 6.433491 3.348323 2.061013 35 H 4.394523 4.990929 6.926850 2.494249 5.183399 36 H 4.823691 3.993387 5.444790 3.097656 5.134568 37 H 3.897749 4.704107 7.068895 3.827246 5.915908 38 H 5.159532 4.537543 6.334251 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344383 3.920362 40 H 6.938314 2.580921 2.606896 5.831411 4.982443 41 H 8.317803 5.190555 2.588559 4.773378 5.436460 42 H 5.663610 2.948874 5.835316 4.871984 2.129250 43 H 2.453450 6.800060 11.076517 6.085744 6.612029 44 H 7.964294 5.984443 6.601535 4.685589 3.126338 45 H 4.431237 8.694128 12.634208 6.992476 8.053151 46 H 4.896686 7.408973 10.089027 3.905259 6.074299 47 H 6.782669 10.854980 14.494890 8.465742 9.770497 48 H 7.114455 9.877166 12.357482 6.183198 8.238198 6 7 8 9 10 6 N 0.000000 7 N 5.213022 0.000000 8 N 7.033648 2.254750 0.000000 9 N 7.611935 10.915040 12.999562 0.000000 10 C 3.206879 2.970230 4.412215 10.356032 0.000000 11 C 2.485937 4.469581 5.834617 10.039351 1.555972 12 C 3.570963 2.425989 3.601392 10.420244 1.547642 13 C 4.644542 3.296821 4.152706 11.784451 1.531779 14 C 2.988903 5.398863 6.897979 10.052165 2.545247 15 C 1.294837 4.943180 6.469113 8.866297 2.533184 16 C 5.509675 4.078848 4.236197 12.895687 2.562384 17 C 5.449971 3.631913 4.538976 12.153013 2.550188 18 C 1.380146 6.083395 7.830934 6.863178 4.398808 19 C 6.836026 4.971713 4.698940 14.188376 3.855027 20 C 6.787098 4.600592 4.975275 13.505621 3.841294 21 C 6.083254 2.198704 1.321113 12.468729 3.526671 22 C 2.314810 6.483276 7.928766 7.765427 4.756480 23 C 7.360229 5.165076 5.029914 14.439220 4.321658 24 C 2.458583 6.850402 8.760814 5.388366 5.516177 25 C 6.519626 1.322211 1.355001 12.063575 4.072532 26 C 3.738127 8.050607 9.872769 4.831491 6.807082 27 C 2.836729 6.661456 8.755168 4.834419 5.569671 28 C 4.875247 8.935514 10.846553 3.508631 7.909179 29 C 4.221003 7.702960 9.836955 3.510697 6.868976 30 C 5.067929 8.779908 10.830026 2.596129 7.935764 31 C 6.472269 9.935665 12.011076 1.157693 9.264839 32 H 3.327988 4.937062 5.916056 10.937984 2.141586 33 H 3.008463 2.718535 4.206161 9.440977 2.157511 34 H 3.970260 3.301659 3.915420 11.023418 2.200257 35 H 2.739544 5.327522 7.091285 9.251132 2.806108 36 H 4.027292 5.484958 6.791289 11.008434 2.765077 37 H 3.217713 6.406599 7.851179 10.085493 3.493784 38 H 3.787320 2.055985 4.156657 9.706717 1.936221 39 H 5.211062 3.592987 4.925144 11.439181 2.720076 40 H 7.578509 5.772200 5.175250 15.037595 4.716122 41 H 7.525462 5.219540 5.625386 13.909780 4.717131 42 H 6.380233 3.225978 2.153127 13.024803 3.915785 43 H 3.357113 7.312639 8.653647 7.729468 5.767026 44 H 7.255869 2.101734 2.149595 12.312943 4.911033 45 H 4.091241 8.449716 10.113266 5.636343 7.096415 46 H 2.460349 5.891798 8.049228 5.655991 4.780333 47 H 5.841310 9.895416 11.743829 3.485312 8.892956 48 H 4.856574 7.845602 10.043634 3.488452 7.200760 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507031 2.880906 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861020 4.489588 17 C 3.542055 3.664407 1.395382 3.579565 4.885486 18 C 3.669599 4.402605 5.874945 4.267591 2.215948 19 C 4.442735 4.372972 2.449243 4.874270 5.824132 20 C 4.716666 4.819877 2.436325 4.643606 6.140347 21 C 4.798557 2.529156 3.432019 6.006007 5.385175 22 C 3.914222 4.490103 6.155118 4.777227 2.434981 23 C 5.055257 5.077693 2.789881 5.174568 6.508717 24 C 4.936171 5.543175 7.011896 5.306607 3.583483 25 C 5.598205 3.471860 4.012542 6.514085 6.175618 26 C 6.157462 6.692690 8.310451 6.564353 4.720323 27 C 5.214993 5.784346 7.011211 5.353020 4.121103 28 C 7.350320 7.827022 9.413135 7.635981 5.970098 29 C 6.577809 7.063598 8.284035 6.618826 5.506839 30 C 7.530645 7.988480 9.401571 7.659508 6.298418 31 C 8.914324 9.324804 10.709419 8.971038 7.718790 32 H 1.095429 2.815032 2.635601 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178864 2.634322 34 H 2.720604 1.090055 2.898665 4.204883 3.016945 35 H 2.157481 4.159943 3.523227 1.090374 2.728725 36 H 2.170180 4.240168 2.699062 1.092432 3.442348 37 H 2.162927 4.697371 4.014276 1.092066 2.724398 38 H 3.225215 2.442729 2.695301 3.756872 3.746369 39 H 3.722608 3.918791 2.131554 3.558777 4.902929 40 H 5.163319 5.044049 3.425830 5.671136 6.474742 41 H 5.596466 5.740631 3.423493 5.335344 6.995431 42 H 4.941307 2.862469 3.749869 6.234161 5.516847 43 H 4.949645 5.348130 7.151082 5.826769 3.494798 44 H 6.458199 4.454804 4.800434 7.240783 7.035367 45 H 6.334839 6.870388 8.579519 6.860286 4.840770 46 H 4.564544 5.169226 6.155754 4.606591 3.715710 47 H 8.289915 8.738962 10.402934 8.606411 6.867295 48 H 7.048055 7.497485 8.533763 6.958051 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625042 6.766196 0.000000 19 C 1.383686 2.788941 7.982965 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395268 4.195153 6.845460 4.125619 4.815671 22 C 6.639801 7.243173 1.368150 7.994413 8.515091 23 C 2.362856 2.386721 8.612979 1.386827 1.385510 24 C 7.899680 7.743328 1.475005 9.248443 9.114739 25 C 4.528070 4.168439 7.366837 5.127890 4.802075 26 C 9.115702 9.104482 2.508686 10.478125 10.471450 27 C 8.083087 7.509239 2.482378 9.381951 8.883236 28 C 10.309366 10.096719 3.779164 11.663753 11.475752 29 C 9.405354 8.679572 3.761819 10.686189 10.041453 30 C 10.439409 9.907372 4.267073 11.758589 11.281681 31 C 11.792804 11.132546 5.705491 13.096803 12.495912 32 H 2.764082 3.831333 4.316128 3.979549 4.794489 33 H 4.122069 4.472018 3.632991 5.449173 5.724042 34 H 2.942731 4.213632 4.649245 4.232337 5.214211 35 H 4.573048 3.784631 4.058827 5.593245 4.949814 36 H 3.411248 2.946138 5.332222 4.186759 3.798867 37 H 4.591624 4.581281 4.295054 5.548314 5.534789 38 H 3.968098 2.869797 4.905277 5.021220 4.183400 39 H 3.353201 1.083702 6.545972 3.872585 2.150121 40 H 2.153769 3.871490 8.646191 1.082591 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325616 4.698820 7.067301 3.990341 5.210527 43 H 7.553855 8.277739 2.212283 8.899476 9.537668 44 H 5.402875 4.689235 8.110827 5.874904 5.206813 45 H 9.241420 9.497646 2.735820 10.606271 10.838648 46 H 7.310415 6.540998 2.668080 8.565044 7.904696 47 H 11.247500 11.131478 4.656820 12.610469 12.508954 48 H 9.743496 8.762317 4.632232 10.969245 10.090144 21 22 23 24 25 21 C 0.000000 22 C 6.816152 0.000000 23 C 4.762117 8.816980 0.000000 24 C 7.901829 2.538139 9.764026 0.000000 25 C 2.088854 7.688327 5.225828 8.135772 0.000000 26 C 8.987604 3.027546 11.067958 1.400711 9.302557 27 C 8.057246 3.765485 9.706741 1.400391 7.941351 28 C 10.057365 4.409035 12.169331 2.421374 10.168775 29 C 9.233006 4.947564 10.940984 2.420740 8.936022 30 C 10.168113 5.206444 12.112121 2.792238 10.002126 31 C 11.427080 6.620814 13.389056 4.230673 11.116499 32 H 4.774405 4.233342 4.826703 5.696608 5.926570 33 H 3.249123 3.803882 6.104296 4.655674 3.886931 34 H 2.645451 4.416683 5.193218 5.935324 4.133626 35 H 6.318072 4.859673 5.718619 4.846716 6.505315 36 H 5.991705 5.799787 4.319041 6.367234 6.458167 37 H 6.878990 4.684612 5.937455 5.333853 7.534819 38 H 3.772116 5.614034 5.071897 5.602341 3.255208 39 H 4.692601 7.214053 3.374032 7.352017 4.258943 40 H 4.573320 8.508892 2.162246 9.975548 5.821592 41 H 5.656096 9.385066 2.140268 9.782911 5.322701 42 H 1.081180 6.835784 4.883568 8.238862 3.149781 43 H 7.533671 1.079755 9.785977 2.942351 8.472275 44 H 3.132770 8.540831 5.760217 8.750978 1.080327 45 H 9.139577 2.733125 11.313739 2.160954 9.676980 46 H 7.408374 4.024980 8.793194 2.144999 7.176623 47 H 10.934836 5.075451 13.165316 3.406412 11.108072 48 H 9.558201 5.889552 11.092605 3.405886 9.034414 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808083 6.145208 8.076338 7.524009 8.389056 33 H 5.762418 4.920447 6.855340 6.162429 7.026950 34 H 6.969687 6.395025 8.198040 7.714335 8.525825 35 H 6.166455 4.641355 7.104293 5.823535 6.957313 36 H 7.644653 6.332809 8.698419 7.566142 8.664109 37 H 6.465152 5.533078 7.557174 6.773145 7.691361 38 H 6.942739 5.234929 7.799443 6.320851 7.528891 39 H 8.742886 6.938974 9.627178 8.017328 9.304930 40 H 11.146978 10.216031 12.381067 11.547097 12.564304 41 H 11.163831 9.421965 12.094909 10.501559 11.793972 42 H 9.254895 8.556971 10.405116 9.788126 10.647067 43 H 2.921787 4.302931 4.252729 5.302101 5.281054 44 H 9.923920 8.412374 10.688730 9.297092 10.401695 45 H 1.084787 3.403138 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350925 3.339258 0.000000 34 H 9.903352 2.571714 1.783319 0.000000 35 H 8.205778 3.061775 4.243975 4.689972 0.000000 36 H 9.947365 2.508142 4.738788 4.530846 1.778305 37 H 9.003883 2.491090 4.902685 4.834319 1.775048 38 H 8.707040 4.038076 2.552165 3.501182 3.437442 39 H 10.461396 4.281565 4.512045 4.671562 3.441022 40 H 13.929011 4.518518 6.127573 4.698459 6.482443 41 H 12.944396 5.766868 6.579904 6.222663 5.499223 42 H 11.953210 4.682263 3.641791 2.538197 6.704518 43 H 6.623937 5.170862 4.620505 5.178645 5.922194 44 H 11.427133 6.866351 4.775778 5.185238 7.120094 45 H 4.588471 6.831254 5.977630 6.980127 6.623224 46 H 4.604582 5.578304 4.409466 5.890640 3.798492 47 H 2.671784 8.954813 7.755256 9.041870 8.119817 48 H 2.672732 8.058490 6.643952 8.252403 6.052118 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949064 4.793306 0.000000 39 H 3.060507 4.610965 2.410150 0.000000 40 H 5.014074 6.223904 5.995097 4.955109 0.000000 41 H 4.447169 6.218914 4.745805 2.505543 4.295544 42 H 6.216413 6.996442 4.582064 5.353167 4.200756 43 H 6.845476 5.663108 6.591564 8.268997 9.347199 44 H 7.142478 8.295392 3.773781 4.623095 6.596853 45 H 7.947929 6.665405 7.468838 9.248051 11.187206 46 H 5.510857 4.938881 4.308368 5.914433 9.450807 47 H 9.680935 8.464190 8.835977 10.687830 13.290739 48 H 7.818555 7.195775 6.409021 7.994778 11.886860 41 42 43 44 45 41 H 0.000000 42 H 6.136562 0.000000 43 H 10.426694 7.484573 0.000000 44 H 5.529356 4.165667 9.327969 0.000000 45 H 11.602005 9.284451 2.275456 10.377650 0.000000 46 H 8.398319 7.975523 4.768216 7.616817 4.293026 47 H 13.148806 11.235884 4.712152 11.638111 2.464148 48 H 10.446156 10.204632 6.321627 9.280188 4.957905 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233247244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 844. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 818 243. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000156 -0.000002960 -0.000001724 2 9 0.000000035 -0.000002352 -0.000000984 3 9 0.000000071 0.000001181 -0.000001080 4 8 0.000000015 0.000001331 0.000000480 5 7 -0.000000161 -0.000001218 0.000002650 6 7 -0.000000116 -0.000000231 -0.000001189 7 7 -0.000000097 0.000000282 0.000003326 8 7 -0.000000179 -0.000001381 0.000004118 9 7 -0.000000169 0.000002571 0.000001170 10 6 -0.000000034 0.000000018 -0.000000130 11 6 0.000000140 -0.000000456 -0.000001679 12 6 -0.000000084 -0.000001353 0.000001053 13 6 -0.000000010 0.000000332 -0.000000320 14 6 0.000000186 0.000001003 -0.000002802 15 6 0.000000137 -0.000001029 -0.000001514 16 6 0.000000060 -0.000000839 -0.000000805 17 6 0.000000025 0.000001846 -0.000000169 18 6 -0.000000038 -0.000001103 -0.000000915 19 6 0.000000121 -0.000000628 -0.000000986 20 6 0.000000053 0.000002160 -0.000000441 21 6 -0.000000303 -0.000001775 0.000002841 22 6 0.000000022 -0.000002689 -0.000001082 23 6 0.000000019 0.000000889 -0.000000834 24 6 0.000000077 -0.000000285 -0.000000490 25 6 -0.000000468 0.000000269 0.000004381 26 6 0.000000172 -0.000001076 -0.000000572 27 6 0.000000006 0.000001308 -0.000000112 28 6 0.000000012 -0.000000339 -0.000000189 29 6 0.000000003 0.000002033 0.000000392 30 6 -0.000000124 0.000001167 0.000000423 31 6 0.000000207 0.000002110 0.000000673 32 1 0.000000139 -0.000001349 -0.000002210 33 1 -0.000000052 -0.000001334 0.000001450 34 1 -0.000000050 -0.000002458 0.000000572 35 1 0.000000154 0.000001922 -0.000002302 36 1 0.000000202 0.000001447 -0.000002986 37 1 0.000000249 0.000000662 -0.000003934 38 1 -0.000000102 0.000001519 0.000001548 39 1 0.000000019 0.000002804 0.000000111 40 1 0.000000074 -0.000001578 -0.000001348 41 1 0.000000028 0.000003320 -0.000000311 42 1 -0.000000136 -0.000003010 0.000002369 43 1 0.000000064 -0.000003575 -0.000001205 44 1 -0.000000300 0.000000974 0.000005220 45 1 0.000000047 -0.000002287 -0.000001057 46 1 -0.000000048 0.000001865 0.000000058 47 1 0.000000009 -0.000000939 -0.000000304 48 1 -0.000000028 0.000003228 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005220 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000052 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= -2.50D-11 DEPred=-1.47D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.56969635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 -0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 -0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12438 0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07809 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 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-0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.258220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570293 2.611273 2 9 0 -3.549744 -0.898633 1.750506 3 9 0 -6.946875 -0.979029 -1.466062 4 8 0 -0.786281 0.289491 -1.237557 5 7 0 -2.181893 2.002421 0.774049 6 7 0 1.563628 -1.046314 0.241180 7 7 0 -1.975597 2.737079 -0.338029 8 7 0 -3.800806 3.472923 0.762446 9 7 0 8.679459 0.813919 -1.719949 10 6 0 -1.504198 -0.187918 -0.127172 11 6 0 -0.870559 -1.549402 0.280153 12 6 0 -1.370800 0.828619 1.032161 13 6 0 -2.977449 -0.400215 -0.488847 14 6 0 -0.778640 -2.495177 -0.919892 15 6 0 0.492557 -1.364305 0.895619 16 6 0 -3.933675 -0.750501 0.461857 17 6 0 -3.426300 -0.253464 -1.801893 18 6 0 2.660456 -0.940687 1.072212 19 6 0 -5.271356 -0.950465 0.169946 20 6 0 -4.760413 -0.446042 -2.148552 21 6 0 -3.280117 2.444254 1.407474 22 6 0 2.403996 -1.186001 2.393531 23 6 0 -5.659030 -0.791069 -1.152018 24 6 0 3.964017 -0.574785 0.486991 25 6 0 -2.969842 3.607837 -0.299310 26 6 0 5.149477 -0.668199 1.227228 27 6 0 4.019611 -0.123497 -0.837526 28 6 0 6.364283 -0.309958 0.664867 29 6 0 5.230601 0.235684 -1.410082 30 6 0 6.406782 0.144755 -0.658328 31 6 0 7.665775 0.515507 -1.247034 32 1 0 -1.528069 -1.981994 1.042064 33 1 0 -0.323306 1.131709 1.105279 34 1 0 -1.695455 0.405584 1.982877 35 1 0 -0.109858 -2.072031 -1.669954 36 1 0 -1.764804 -2.646811 -1.364748 37 1 0 -0.385487 -3.463407 -0.602763 38 1 0 -1.011308 1.229687 -1.350450 39 1 0 -2.700289 0.009871 -2.562139 40 1 0 -5.980350 -1.217499 0.943267 41 1 0 -5.107032 -0.333095 -3.168527 42 1 0 -3.647036 1.993278 2.319034 43 1 0 3.081735 -1.154223 3.233489 44 1 0 -3.091954 4.364687 -1.060476 45 1 0 5.129100 -1.036019 2.247549 46 1 0 3.099808 -0.057702 -1.406892 47 1 0 7.281026 -0.385192 1.238752 48 1 0 5.272561 0.587438 -2.434826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431595 0.000000 3 F 8.726000 4.679025 0.000000 4 O 4.540692 4.239915 6.293987 0.000000 5 N 4.970699 3.352700 6.050801 2.988047 0.000000 6 N 2.561569 5.333521 8.680315 3.081088 4.858771 7 N 5.886838 4.478651 6.308369 2.866062 1.348703 8 N 7.036961 4.488852 5.889302 4.818881 2.187096 9 N 9.348562 12.826937 15.730908 9.492522 11.207210 10 C 3.803955 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124655 6.347929 2.385806 3.818242 12 C 3.567358 2.871797 6.371917 2.404983 1.449933 13 C 4.983807 2.364454 4.128718 2.416087 2.828511 14 C 3.955602 4.166413 6.375274 2.802739 5.006690 15 C 1.746355 4.157869 7.814801 2.986788 4.301430 16 C 5.213867 1.352761 3.584477 3.725007 3.277923 17 C 6.213849 3.612619 3.610218 2.753721 3.643219 18 C 2.536359 6.247274 9.937058 4.327628 5.674428 19 C 6.522563 2.337692 2.341945 4.861528 4.316162 20 C 7.364253 4.107702 2.351698 4.143024 4.602753 21 C 5.811137 3.371240 5.781106 4.225921 1.342587 22 C 1.716544 5.995255 10.118206 5.053686 5.815423 23 C 7.468894 3.589610 1.338842 4.991855 4.858374 24 C 3.982971 7.626136 11.091681 5.127023 6.670578 25 C 7.006172 4.984607 6.182026 4.081626 2.085743 26 C 4.703887 8.717991 12.396457 6.498119 7.815790 27 C 4.970801 8.037031 11.017749 4.840163 6.750952 28 C 6.078688 9.990650 13.497239 7.423552 8.854160 29 C 6.288976 9.400556 12.238039 6.019596 7.926971 30 C 6.759038 10.296773 13.425181 7.217798 8.903256 31 C 8.193335 11.694995 14.690513 8.455083 10.162296 32 H 2.792830 2.400569 6.054758 3.302509 4.046589 33 H 3.272713 3.866330 7.412063 2.532302 2.078990 34 H 3.202502 2.278896 6.433487 3.348323 2.061013 35 H 4.394526 4.990914 6.926834 2.494253 5.183400 36 H 4.823694 3.993363 5.444779 3.097668 5.134566 37 H 3.897753 4.704090 7.068892 3.827249 5.915907 38 H 5.159520 4.537547 6.334252 0.973320 2.545758 39 H 6.413490 4.488413 4.495865 2.344383 3.920349 40 H 6.938330 2.580921 2.606896 5.831411 4.982448 41 H 8.317811 5.190555 2.588559 4.773379 5.436449 42 H 5.663624 2.948871 5.835280 4.871976 2.129250 43 H 2.453451 6.800080 11.076529 6.085730 6.612037 44 H 7.964287 5.984457 6.601532 4.685585 3.126338 45 H 4.431238 8.694151 12.634213 6.992473 8.053195 46 H 4.896684 7.408972 10.089013 3.905241 6.074288 47 H 6.782671 10.855003 14.494890 8.465739 9.770542 48 H 7.114454 9.877169 12.357465 6.183186 8.238201 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611935 10.915058 12.999600 0.000000 10 C 3.206881 2.970233 4.412208 10.356037 0.000000 11 C 2.485937 4.469583 5.834612 10.039350 1.555972 12 C 3.570978 2.425989 3.601391 10.420270 1.547642 13 C 4.644541 3.296827 4.152691 11.784450 1.531779 14 C 2.988898 5.398868 6.897968 10.052157 2.545247 15 C 1.294836 4.943179 6.469116 8.866297 2.533183 16 C 5.509677 4.078860 4.236191 12.895691 2.562384 17 C 5.449967 3.631912 4.538948 12.153001 2.550188 18 C 1.380146 6.083398 7.830952 6.863178 4.398810 19 C 6.836027 4.971724 4.698928 14.188375 3.855027 20 C 6.787094 4.600593 4.975243 13.505605 3.841294 21 C 6.083270 2.198704 1.321112 12.468771 3.526664 22 C 2.314811 6.483272 7.928782 7.765426 4.756480 23 C 7.360227 5.165083 5.029890 14.439211 4.321658 24 C 2.458583 6.850410 8.760838 5.388365 5.516180 25 C 6.519632 1.322211 1.355002 12.063599 4.072530 26 C 3.738125 8.050629 9.872815 4.831491 6.807089 27 C 2.836732 6.661450 8.755174 4.834419 5.569670 28 C 4.875246 8.935538 10.846601 3.508631 7.909186 29 C 4.221005 7.702959 9.836967 3.510697 6.868976 30 C 5.067929 8.779921 10.830058 2.596129 7.935768 31 C 6.472269 9.935680 12.011112 1.157693 9.264843 32 H 3.327987 4.937063 5.916049 10.937983 2.141587 33 H 3.008483 2.718532 4.206165 9.441011 2.157512 34 H 3.970281 3.301659 3.915421 11.023452 2.200257 35 H 2.739540 5.327527 7.091274 9.251124 2.806108 36 H 4.027288 5.484966 6.791273 11.008426 2.765079 37 H 3.217705 6.406602 7.851169 10.085479 3.493784 38 H 3.787316 2.055986 4.156649 9.706718 1.936221 39 H 5.211056 3.592980 4.925112 11.439163 2.720076 40 H 7.578511 5.772213 5.175245 15.037599 4.716122 41 H 7.525455 5.219537 5.625348 13.909758 4.717131 42 H 6.380252 3.225978 2.153128 13.024852 3.915775 43 H 3.357114 7.312632 8.653665 7.729467 5.767025 44 H 7.255871 2.101734 2.149595 12.312961 4.911032 45 H 4.091237 8.449746 10.113324 5.636343 7.096424 46 H 2.460354 5.891775 8.049212 5.655991 4.780326 47 H 5.841308 9.895448 11.743889 3.485312 8.892965 48 H 4.856577 7.845592 10.043633 3.488452 7.200758 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170794 3.063853 1.393164 3.861006 4.489591 17 C 3.542059 3.664403 1.395382 3.579568 4.885486 18 C 3.669599 4.402621 5.874946 4.267587 2.215948 19 C 4.442734 4.372973 2.449243 4.874256 5.824135 20 C 4.716670 4.819873 2.436325 4.643606 6.140348 21 C 4.798553 2.529156 3.432003 6.005997 5.385182 22 C 3.914222 4.490112 6.155121 4.777226 2.434981 23 C 5.055258 5.077691 2.789881 5.174560 6.508720 24 C 4.936171 5.543196 7.011896 5.306602 3.583483 25 C 5.598203 3.471859 4.012538 6.514082 6.175618 26 C 6.157459 6.692722 8.310455 6.564339 4.720321 27 C 5.214995 5.784357 7.011205 5.353024 4.121105 28 C 7.350318 7.827054 9.413138 7.635968 5.970098 29 C 6.577810 7.063613 8.284029 6.618828 5.506840 30 C 7.530644 7.988504 9.401570 7.659501 6.298418 31 C 8.914323 9.324830 10.709417 8.971031 7.718790 32 H 1.095429 2.815027 2.635606 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178869 2.634326 34 H 2.720605 1.090055 2.898662 4.204882 3.016957 35 H 2.157481 4.159948 3.523217 1.090374 2.728725 36 H 2.170180 4.240168 2.699056 1.092432 3.442348 37 H 2.162926 4.697372 4.014273 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756877 3.746362 39 H 3.722615 3.918786 2.131554 3.558788 4.902928 40 H 5.163317 5.044051 3.425830 5.671120 6.474746 41 H 5.596472 5.740626 3.423493 5.335347 6.995432 42 H 4.941299 2.862468 3.749847 6.234145 5.516856 43 H 4.949646 5.348138 7.151086 5.826769 3.494799 44 H 6.458198 4.454804 4.800433 7.240781 7.035365 45 H 6.334834 6.870425 8.579526 6.860264 4.840767 46 H 4.564548 5.169224 6.155743 4.606606 3.715713 47 H 8.289912 8.738999 10.402939 8.606393 6.867293 48 H 7.048058 7.497494 8.533754 6.958059 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766192 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755073 1.391803 8.104770 2.427126 0.000000 21 C 3.395259 4.195127 6.845483 4.125605 4.815642 22 C 6.639811 7.243174 1.368150 7.994425 8.515094 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899686 7.743321 1.475005 9.248446 9.114732 25 C 4.528074 4.168424 7.366845 5.127892 4.802059 26 C 9.115712 9.104479 2.508686 10.478133 10.471445 27 C 8.083086 7.509226 2.482378 9.381947 8.883222 28 C 10.309376 10.096713 3.779165 11.663760 11.475745 29 C 9.405354 8.679558 3.761819 10.686185 10.041437 30 C 10.439413 9.907362 4.267073 11.758590 11.281669 31 C 11.792808 11.132534 5.705491 13.096804 12.495898 32 H 2.764084 3.831343 4.316129 3.979553 4.794501 33 H 4.122071 4.472016 3.633009 5.449173 5.724040 34 H 2.942731 4.213627 4.649270 4.232334 5.214206 35 H 4.573034 3.784624 4.058824 5.593228 4.949804 36 H 3.411229 2.946145 5.332219 4.186739 3.798869 37 H 4.591613 4.581287 4.295046 5.548303 5.534793 38 H 3.968101 2.869795 4.905269 5.021222 4.183399 39 H 3.353201 1.083702 6.545965 3.872585 2.150121 40 H 2.153769 3.871490 8.646200 1.082591 3.412146 41 H 3.838057 2.167692 8.870564 3.399051 1.083166 42 H 3.325596 4.698789 7.067332 3.990315 5.210491 43 H 7.553868 8.277739 2.212282 8.899491 9.537672 44 H 5.402882 4.689222 8.110830 5.874910 5.206801 45 H 9.241434 9.497644 2.735820 10.606283 10.838646 46 H 7.310408 6.540981 2.668080 8.565035 7.904678 47 H 11.247512 11.131474 4.656821 12.610478 12.508948 48 H 9.743492 8.762300 4.632232 10.969237 10.090124 21 22 23 24 25 21 C 0.000000 22 C 6.816172 0.000000 23 C 4.762094 8.816988 0.000000 24 C 7.901858 2.538139 9.764024 0.000000 25 C 2.088854 7.688330 5.225822 8.135785 0.000000 26 C 8.987653 3.027549 11.067960 1.400711 9.302588 27 C 8.057258 3.765483 9.706732 1.400391 7.941347 28 C 10.057416 4.409037 12.169330 2.421374 10.168808 29 C 9.233024 4.947562 10.940973 2.420740 8.936023 30 C 10.168149 5.206443 12.112114 2.792238 10.002145 31 C 11.427119 6.620814 13.389048 4.230673 11.116521 32 H 4.774397 4.233344 4.826712 5.696608 5.926568 33 H 3.249127 3.803886 6.104295 4.655700 3.886931 34 H 2.645452 4.416704 5.193214 5.935353 4.133626 35 H 6.318064 4.859672 5.718604 4.846711 6.505311 36 H 5.991688 5.799786 4.319031 6.367230 6.458165 37 H 6.878982 4.684610 5.937451 5.333843 7.534817 38 H 3.772110 5.614023 5.071898 5.602336 3.255203 39 H 4.692574 7.214049 3.374032 7.352005 4.258921 40 H 4.573311 8.508907 2.162246 9.975555 5.821599 41 H 5.656064 9.385067 2.140269 9.782901 5.322680 42 H 1.081180 6.835814 4.883534 8.238899 3.149781 43 H 7.533694 1.079755 9.785987 2.942350 8.472277 44 H 3.132770 8.540829 5.760215 8.750986 1.080327 45 H 9.139637 2.733130 11.313745 2.160954 9.677023 46 H 7.408366 4.024976 8.793181 2.145000 7.176599 47 H 10.934897 5.075454 13.165317 3.406412 11.108115 48 H 9.558208 5.889549 11.092591 3.405887 9.034404 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808080 6.145211 8.076336 7.524011 8.389055 33 H 5.762455 4.920463 6.855378 6.162450 7.026981 34 H 6.969728 6.395043 8.198080 7.714356 8.525857 35 H 6.166442 4.641360 7.104280 5.823537 6.957307 36 H 7.644640 6.332813 8.698407 7.566144 8.664103 37 H 6.465128 5.533082 7.557150 6.773145 7.691348 38 H 6.942742 5.234916 7.799446 6.320841 7.528889 39 H 8.742877 6.938957 9.627166 8.017309 9.304914 40 H 11.146991 10.216030 12.381078 11.547096 12.564309 41 H 11.163822 9.421948 12.094896 10.501538 11.793954 42 H 9.254953 8.556991 10.405176 9.788151 10.647111 43 H 2.921791 4.302926 4.252731 5.302097 5.281053 44 H 9.923946 8.412363 10.688757 9.297086 10.401708 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350958 3.339251 0.000000 34 H 9.903385 2.571707 1.783319 0.000000 35 H 8.205771 3.061776 4.243986 4.689975 0.000000 36 H 9.947358 2.508141 4.738793 4.530841 1.778305 37 H 9.003870 2.491090 4.902689 4.834319 1.775048 38 H 8.707039 4.038077 2.552166 3.501181 3.437446 39 H 10.461379 4.281577 4.512042 4.671557 3.441023 40 H 13.929015 4.518520 6.127574 4.698458 6.482424 41 H 12.944376 5.766882 6.579901 6.222657 5.499215 42 H 11.953257 4.682250 3.641797 2.538197 6.704505 43 H 6.623935 5.170864 4.620506 5.178665 5.922195 44 H 11.427148 6.866351 4.775777 5.185238 7.120091 45 H 4.588471 6.831249 5.977672 6.980173 6.623204 46 H 4.604583 5.578309 4.409468 5.890646 3.798509 47 H 2.671783 8.954809 7.755299 9.041917 8.119800 48 H 2.672732 8.058493 6.643967 8.252419 6.052127 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793310 0.000000 39 H 3.060528 4.610978 2.410145 0.000000 40 H 5.014050 6.223889 5.995100 4.955109 0.000000 41 H 4.447177 6.218921 4.745803 2.505543 4.295544 42 H 6.216387 6.996428 4.582057 5.353137 4.200735 43 H 6.845477 5.663108 6.591550 8.268992 9.347219 44 H 7.142479 8.295391 3.773777 4.623074 6.596864 45 H 7.947909 6.665370 7.468845 9.248044 11.187223 46 H 5.510872 4.938900 4.308344 5.914413 9.450801 47 H 9.680918 8.464160 8.835984 10.687820 13.290753 48 H 7.818564 7.195784 6.409007 7.994756 11.886854 41 42 43 44 45 41 H 0.000000 42 H 6.136523 0.000000 43 H 10.426695 7.484608 0.000000 44 H 5.529337 4.165667 9.327965 0.000000 45 H 11.601999 9.284521 2.275468 10.377687 0.000000 46 H 8.398299 7.975522 4.768210 7.616786 4.293026 47 H 13.148795 11.235955 4.712158 11.638149 2.464149 48 H 10.446131 10.204645 6.321622 9.280170 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232026913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000003156 -0.000001722 2 9 0.000000021 -0.000002274 -0.000000945 3 9 -0.000000034 0.000001139 -0.000001083 4 8 -0.000000135 0.000001379 0.000000378 5 7 -0.000000275 -0.000000937 0.000002575 6 7 0.000000113 -0.000000228 -0.000001006 7 7 -0.000000201 -0.000000090 0.000003028 8 7 -0.000000252 -0.000001163 0.000004126 9 7 -0.000000108 0.000002739 0.000001205 10 6 0.000000066 -0.000000205 0.000000009 11 6 0.000000007 -0.000000307 -0.000001720 12 6 -0.000000125 -0.000001347 0.000001081 13 6 -0.000000030 0.000000369 -0.000000617 14 6 0.000000182 0.000000994 -0.000002827 15 6 0.000000391 -0.000000897 -0.000001462 16 6 0.000000150 -0.000000885 -0.000000649 17 6 0.000000083 0.000001847 -0.000000110 18 6 -0.000000271 -0.000001128 -0.000001213 19 6 -0.000000066 -0.000000605 -0.000001066 20 6 0.000000015 0.000002132 -0.000000429 21 6 0.000000054 -0.000001963 0.000002915 22 6 0.000000122 -0.000002621 -0.000001115 23 6 0.000000247 0.000000998 -0.000000849 24 6 0.000000030 -0.000000299 -0.000000525 25 6 -0.000000369 0.000000258 0.000004612 26 6 0.000000263 -0.000001012 -0.000000598 27 6 -0.000000029 0.000001228 -0.000000156 28 6 -0.000000035 -0.000000208 -0.000000457 29 6 0.000000340 0.000001988 0.000000608 30 6 0.000000075 0.000001333 0.000000324 31 6 -0.000000328 0.000001735 0.000000828 32 1 0.000000155 -0.000001362 -0.000002236 33 1 -0.000000131 -0.000001289 0.000001431 34 1 -0.000000058 -0.000002497 0.000000616 35 1 0.000000155 0.000001936 -0.000002295 36 1 0.000000201 0.000001457 -0.000002972 37 1 0.000000262 0.000000663 -0.000003950 38 1 -0.000000042 0.000001500 0.000001582 39 1 0.000000000 0.000002716 0.000000123 40 1 0.000000080 -0.000001568 -0.000001307 41 1 0.000000047 0.000003298 -0.000000290 42 1 -0.000000175 -0.000002930 0.000002447 43 1 0.000000071 -0.000003565 -0.000001170 44 1 -0.000000327 0.000000981 0.000005205 45 1 0.000000028 -0.000002243 -0.000001025 46 1 -0.000000004 0.000001818 0.000000087 47 1 -0.000000054 -0.000000906 -0.000000256 48 1 -0.000000094 0.000003180 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005205 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 0.000000466 RMS 0.000000103 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= 2.27D-12 DEPred=-1.26D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.99028262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23743 0.76257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 -0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 0.00000 2.89464 R19 2.89261 0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -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=-3.429840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570311 2.611265 2 9 0 -3.549741 -0.898627 1.750507 3 9 0 -6.946881 -0.979023 -1.466052 4 8 0 -0.786284 0.289487 -1.237565 5 7 0 -2.181886 2.002419 0.774049 6 7 0 1.563626 -1.046316 0.241176 7 7 0 -1.975596 2.737075 -0.338032 8 7 0 -3.800790 3.472930 0.762461 9 7 0 8.679457 0.813934 -1.719939 10 6 0 -1.504199 -0.187921 -0.127178 11 6 0 -0.870561 -1.549406 0.280144 12 6 0 -1.370793 0.828614 1.032156 13 6 0 -2.977451 -0.400215 -0.488849 14 6 0 -0.778642 -2.495178 -0.919904 15 6 0 0.492555 -1.364312 0.895611 16 6 0 -3.933675 -0.750496 0.461859 17 6 0 -3.426305 -0.253466 -1.801894 18 6 0 2.660453 -0.940693 1.072210 19 6 0 -5.271357 -0.950458 0.169952 20 6 0 -4.760419 -0.446042 -2.148549 21 6 0 -3.280101 2.444258 1.407484 22 6 0 2.403992 -1.186015 2.393527 23 6 0 -5.659034 -0.791064 -1.152011 24 6 0 3.964014 -0.574786 0.486991 25 6 0 -2.969836 3.607839 -0.299303 26 6 0 5.149470 -0.668172 1.227239 27 6 0 4.019613 -0.123522 -0.837533 28 6 0 6.364276 -0.309928 0.664881 29 6 0 5.230604 0.235663 -1.410087 30 6 0 6.406780 0.144761 -0.658322 31 6 0 7.665773 0.515517 -1.247026 32 1 0 -1.528071 -1.982000 1.042053 33 1 0 -0.323299 1.131702 1.105269 34 1 0 -1.695445 0.405579 1.982872 35 1 0 -0.109857 -2.072031 -1.669963 36 1 0 -1.764805 -2.646808 -1.364762 37 1 0 -0.385491 -3.463409 -0.602777 38 1 0 -1.011311 1.229684 -1.350457 39 1 0 -2.700295 0.009865 -2.562142 40 1 0 -5.980349 -1.217489 0.943275 41 1 0 -5.107041 -0.333096 -3.168523 42 1 0 -3.647014 1.993285 2.319048 43 1 0 3.081730 -1.154243 3.233487 44 1 0 -3.091950 4.364690 -1.060468 45 1 0 5.129090 -1.035971 2.247568 46 1 0 3.099814 -0.057747 -1.406907 47 1 0 7.281016 -0.385140 1.238774 48 1 0 5.272567 0.587398 -2.434837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540697 4.239915 6.293987 0.000000 5 N 4.970701 3.352695 6.050803 2.988047 0.000000 6 N 2.561569 5.333518 8.680316 3.081091 4.858765 7 N 5.886843 4.478645 6.308366 2.866062 1.348703 8 N 7.036960 4.488850 5.889315 4.818885 2.187096 9 N 9.348562 12.826930 15.730912 9.492523 11.207196 10 C 3.803956 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347929 2.385806 3.818242 12 C 3.567360 2.871795 6.371918 2.404983 1.449933 13 C 4.983806 2.364454 4.128718 2.416087 2.828512 14 C 3.955600 4.166420 6.375278 2.802736 5.006690 15 C 1.746355 4.157867 7.814800 2.986792 4.301428 16 C 5.213862 1.352761 3.584477 3.725007 3.277921 17 C 6.213848 3.612619 3.610218 2.753720 3.643223 18 C 2.536360 6.247268 9.937057 4.327632 5.674421 19 C 6.522558 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602757 21 C 5.811134 3.371239 5.781119 4.225925 1.342587 22 C 1.716544 5.995248 10.118202 5.053692 5.815419 23 C 7.468889 3.589610 1.338842 4.991854 4.858376 24 C 3.982972 7.626130 11.091682 5.127026 6.670568 25 C 7.006175 4.984602 6.182030 4.081629 2.085743 26 C 4.703887 8.717981 12.396457 6.498119 7.815767 27 C 4.970802 8.037030 11.017754 4.840170 6.750956 28 C 6.078689 9.990640 13.497239 7.423551 8.854137 29 C 6.288977 9.400554 12.238044 6.019602 7.926972 30 C 6.759039 10.296767 13.425184 7.217800 8.903244 31 C 8.193336 11.694989 14.690516 8.455084 10.162284 32 H 2.792829 2.400573 6.054754 3.302508 4.046590 33 H 3.272719 3.866329 7.412064 2.532302 2.078990 34 H 3.202499 2.278895 6.433489 3.348323 2.061013 35 H 4.394524 4.990921 6.926842 2.494251 5.183400 36 H 4.823692 3.993374 5.444784 3.097662 5.134567 37 H 3.897751 4.704097 7.068893 3.827248 5.915907 38 H 5.159526 4.537545 6.334251 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344383 3.920355 40 H 6.938323 2.580921 2.606896 5.831411 4.982446 41 H 8.317808 5.190555 2.588559 4.773379 5.436454 42 H 5.663618 2.948874 5.835299 4.871980 2.129250 43 H 2.453450 6.800071 11.076524 6.085737 6.612034 44 H 7.964291 5.984451 6.601534 4.685588 3.126338 45 H 4.431238 8.694138 12.634211 6.992471 8.053163 46 H 4.896686 7.408975 10.089019 3.905253 6.074306 47 H 6.782670 10.854991 14.494889 8.465737 9.770512 48 H 7.114455 9.877170 12.357472 6.183194 8.238210 6 7 8 9 10 6 N 0.000000 7 N 5.213025 0.000000 8 N 7.033654 2.254750 0.000000 9 N 7.611935 10.915049 12.999582 0.000000 10 C 3.206879 2.970232 4.412212 10.356034 0.000000 11 C 2.485937 4.469582 5.834615 10.039350 1.555972 12 C 3.570971 2.425989 3.601392 10.420258 1.547642 13 C 4.644541 3.296824 4.152699 11.784449 1.531779 14 C 2.988901 5.398866 6.897974 10.052160 2.545247 15 C 1.294836 4.943180 6.469115 8.866297 2.533184 16 C 5.509676 4.078854 4.236195 12.895688 2.562384 17 C 5.449968 3.631912 4.538962 12.153005 2.550188 18 C 1.380146 6.083396 7.830943 6.863178 4.398809 19 C 6.836026 4.971719 4.698935 14.188375 3.855027 20 C 6.787095 4.600592 4.975259 13.505611 3.841294 21 C 6.083262 2.198704 1.321112 12.468751 3.526667 22 C 2.314811 6.483274 7.928774 7.765428 4.756480 23 C 7.360228 5.165079 5.029902 14.439214 4.321658 24 C 2.458583 6.850406 8.760826 5.388366 5.516178 25 C 6.519629 1.322211 1.355001 12.063587 4.072532 26 C 3.738127 8.050612 9.872786 4.831491 6.807084 27 C 2.836729 6.661460 8.755178 4.834419 5.569672 28 C 4.875247 8.935521 10.846571 3.508631 7.909181 29 C 4.221003 7.702966 9.836968 3.510697 6.868977 30 C 5.067928 8.779915 10.830042 2.596129 7.935765 31 C 6.472269 9.935673 12.011095 1.157693 9.264840 32 H 3.327987 4.937062 5.916053 10.937983 2.141586 33 H 3.008473 2.718534 4.206163 9.440995 2.157512 34 H 3.970271 3.301659 3.915421 11.023437 2.200257 35 H 2.739541 5.327525 7.091280 9.251126 2.806108 36 H 4.027290 5.484962 6.791282 11.008428 2.765078 37 H 3.217709 6.406601 7.851175 10.085485 3.493784 38 H 3.787317 2.055986 4.156654 9.706717 1.936221 39 H 5.211059 3.592983 4.925128 11.439169 2.720076 40 H 7.578510 5.772207 5.175249 15.037596 4.716122 41 H 7.525458 5.219537 5.625367 13.909766 4.717131 42 H 6.380243 3.225978 2.153127 13.024829 3.915780 43 H 3.357114 7.312636 8.653657 7.729469 5.767026 44 H 7.255870 2.101734 2.149595 12.312952 4.911033 45 H 4.091241 8.449721 10.113283 5.636343 7.096417 46 H 2.460349 5.891800 8.049234 5.655991 4.780333 47 H 5.841310 9.895424 11.743849 3.485312 8.892958 48 H 4.856574 7.845609 10.043645 3.488452 7.200761 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507031 2.880909 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861012 4.489590 17 C 3.542057 3.664405 1.395382 3.579567 4.885486 18 C 3.669599 4.402613 5.874945 4.267589 2.215948 19 C 4.442734 4.372973 2.449243 4.874262 5.824134 20 C 4.716669 4.819875 2.436325 4.643606 6.140348 21 C 4.798555 2.529156 3.432011 6.006002 5.385179 22 C 3.914222 4.490108 6.155120 4.777226 2.434981 23 C 5.055258 5.077692 2.789881 5.174564 6.508719 24 C 4.936171 5.543186 7.011896 5.306604 3.583483 25 C 5.598204 3.471860 4.012541 6.514085 6.175618 26 C 6.157462 6.692702 8.310452 6.564350 4.720323 27 C 5.214992 5.784357 7.011208 5.353017 4.121103 28 C 7.350319 7.827035 9.413135 7.635977 5.970099 29 C 6.577808 7.063610 8.284032 6.618822 5.506839 30 C 7.530644 7.988493 9.401569 7.659503 6.298418 31 C 8.914323 9.324818 10.709417 8.971033 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634324 34 H 2.720604 1.090055 2.898663 4.204882 3.016952 35 H 2.157481 4.159946 3.523222 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724397 38 H 3.225215 2.442730 2.695301 3.756875 3.746365 39 H 3.722612 3.918788 2.131554 3.558783 4.902929 40 H 5.163318 5.044050 3.425831 5.671127 6.474744 41 H 5.596470 5.740628 3.423493 5.335346 6.995431 42 H 4.941303 2.862469 3.749858 6.234153 5.516852 43 H 4.949645 5.348135 7.151085 5.826768 3.494798 44 H 6.458199 4.454804 4.800434 7.240783 7.035366 45 H 6.334839 6.870400 8.579521 6.860282 4.840770 46 H 4.564544 5.169235 6.155750 4.606589 3.715710 47 H 8.289915 8.738975 10.402935 8.606406 6.867295 48 H 7.048054 7.497497 8.533759 6.958048 6.144069 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625045 6.766193 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395265 4.195140 6.845471 4.125613 4.815657 22 C 6.639807 7.243174 1.368150 7.994420 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743323 1.475005 9.248444 9.114735 25 C 4.528073 4.168431 7.366841 5.127892 4.802067 26 C 9.115706 9.104479 2.508686 10.478128 10.471447 27 C 8.083087 7.509232 2.482378 9.381949 8.883228 28 C 10.309370 10.096715 3.779165 11.663756 11.475747 29 C 9.405355 8.679564 3.761819 10.686187 10.041444 30 C 10.439411 9.907366 4.267073 11.758589 11.281674 31 C 11.792806 11.132538 5.705491 13.096803 12.495903 32 H 2.764083 3.831339 4.316129 3.979551 4.794495 33 H 4.122070 4.472017 3.633000 5.449173 5.724041 34 H 2.942731 4.213629 4.649258 4.232335 5.214208 35 H 4.573041 3.784628 4.058824 5.593236 4.949809 36 H 3.411237 2.946142 5.332220 4.186748 3.798868 37 H 4.591618 4.581284 4.295050 5.548308 5.534791 38 H 3.968100 2.869795 4.905273 5.021221 4.183398 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082591 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325607 4.698804 7.067317 3.990329 5.210509 43 H 7.553862 8.277739 2.212283 8.899485 9.537671 44 H 5.402880 4.689229 8.110828 5.874908 5.206808 45 H 9.241427 9.497644 2.735821 10.606277 10.838647 46 H 7.310414 6.540990 2.668080 8.565040 7.904686 47 H 11.247505 11.131474 4.656821 12.610473 12.508950 48 H 9.743495 8.762308 4.632232 10.969242 10.090132 21 22 23 24 25 21 C 0.000000 22 C 6.816162 0.000000 23 C 4.762106 8.816985 0.000000 24 C 7.901844 2.538139 9.764024 0.000000 25 C 2.088854 7.688329 5.225825 8.135778 0.000000 26 C 8.987623 3.027547 11.067959 1.400712 9.302566 27 C 8.057259 3.765485 9.706736 1.400391 7.941356 28 C 10.057386 4.409036 12.169330 2.421374 10.168785 29 C 9.233022 4.947564 10.940978 2.420740 8.936030 30 C 10.168132 5.206444 12.112117 2.792238 10.002136 31 C 11.427100 6.620815 13.389051 4.230673 11.116511 32 H 4.774401 4.233343 4.826708 5.696608 5.926570 33 H 3.249125 3.803885 6.104295 4.655687 3.886931 34 H 2.645452 4.416695 5.193216 5.935340 4.133626 35 H 6.318069 4.859672 5.718612 4.846713 6.505314 36 H 5.991696 5.799786 4.319036 6.367232 6.458167 37 H 6.878986 4.684611 5.937453 5.333848 7.534819 38 H 3.772113 5.614028 5.071897 5.602338 3.255206 39 H 4.692587 7.214051 3.374032 7.352010 4.258932 40 H 4.573316 8.508901 2.162246 9.975551 5.821596 41 H 5.656080 9.385067 2.140268 9.782905 5.322691 42 H 1.081180 6.835800 4.883552 8.238881 3.149780 43 H 7.533683 1.079755 9.785982 2.942352 8.472277 44 H 3.132770 8.540830 5.760217 8.750982 1.080327 45 H 9.139597 2.733127 11.313742 2.160954 9.676990 46 H 7.408383 4.024979 8.793187 2.144999 7.176625 47 H 10.934859 5.075453 13.165315 3.406412 11.108084 48 H 9.558216 5.889552 11.092597 3.405887 9.034422 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808083 6.145208 8.076338 7.524009 8.389055 33 H 5.762432 4.920463 6.855356 6.162446 7.026967 34 H 6.969705 6.395039 8.198058 7.714350 8.525842 35 H 6.166451 4.641352 7.104288 5.823531 6.957308 36 H 7.644650 6.332806 8.698415 7.566138 8.664105 37 H 6.465146 5.533073 7.557166 6.773139 7.691354 38 H 6.942737 5.234926 7.799441 6.320849 7.528890 39 H 8.742880 6.938965 9.627170 8.017317 9.304920 40 H 11.146984 10.216031 12.381072 11.547097 12.564307 41 H 11.163826 9.421955 12.094901 10.501546 11.793961 42 H 9.254919 8.556988 10.405142 9.788145 10.647091 43 H 2.921788 4.302931 4.252731 5.302101 5.281055 44 H 9.923926 8.412376 10.688736 9.297096 10.401701 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350943 3.339254 0.000000 34 H 9.903370 2.571710 1.783319 0.000000 35 H 8.205773 3.061775 4.243981 4.689973 0.000000 36 H 9.947360 2.508141 4.738791 4.530843 1.778305 37 H 9.003875 2.491090 4.902687 4.834319 1.775048 38 H 8.707038 4.038077 2.552166 3.501182 3.437444 39 H 10.461385 4.281572 4.512043 4.671559 3.441024 40 H 13.929012 4.518519 6.127574 4.698459 6.482433 41 H 12.944383 5.766876 6.579902 6.222660 5.499220 42 H 11.953235 4.682256 3.641794 2.538197 6.704512 43 H 6.623938 5.170863 4.620506 5.178656 5.922194 44 H 11.427140 6.866351 4.775777 5.185238 7.120093 45 H 4.588471 6.831254 5.977642 6.980144 6.623220 46 H 4.604582 5.578304 4.409480 5.890652 3.798490 47 H 2.671783 8.954813 7.755271 9.041890 8.119812 48 H 2.672732 8.058489 6.643970 8.252418 6.052114 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793308 0.000000 39 H 3.060518 4.610972 2.410146 0.000000 40 H 5.014061 6.223895 5.995099 4.955109 0.000000 41 H 4.447174 6.218918 4.745803 2.505543 4.295544 42 H 6.216400 6.996435 4.582061 5.353152 4.200747 43 H 6.845476 5.663108 6.591558 8.268994 9.347210 44 H 7.142479 8.295392 3.773780 4.623085 6.596859 45 H 7.947926 6.665398 7.468836 9.248046 11.187215 46 H 5.510855 4.938878 4.308365 5.914423 9.450805 47 H 9.680930 8.464182 8.835975 10.687823 13.290746 48 H 7.818552 7.195770 6.409020 7.994766 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136542 0.000000 43 H 10.426695 7.484592 0.000000 44 H 5.529347 4.165667 9.327968 0.000000 45 H 11.602002 9.284477 2.275458 10.377656 0.000000 46 H 8.398307 7.975534 4.768216 7.616817 4.293026 47 H 13.148799 11.235912 4.712155 11.638119 2.464148 48 H 10.446141 10.204649 6.321628 9.280192 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231972943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3439 3144. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000096 -0.000003008 -0.000001762 2 9 0.000000035 -0.000002308 -0.000000950 3 9 0.000000014 0.000001160 -0.000001094 4 8 -0.000000086 0.000001396 0.000000420 5 7 -0.000000202 -0.000001029 0.000002497 6 7 0.000000103 -0.000000248 -0.000001118 7 7 -0.000000107 0.000000174 0.000003308 8 7 -0.000000304 -0.000001213 0.000004134 9 7 -0.000000091 0.000002622 0.000001146 10 6 -0.000000016 -0.000000068 -0.000000019 11 6 0.000000084 -0.000000364 -0.000001708 12 6 -0.000000121 -0.000001328 0.000001061 13 6 -0.000000043 0.000000310 -0.000000417 14 6 0.000000161 0.000000998 -0.000002799 15 6 0.000000064 -0.000001018 -0.000001405 16 6 0.000000131 -0.000000848 -0.000000814 17 6 0.000000093 0.000001857 -0.000000115 18 6 0.000000089 -0.000001100 -0.000000873 19 6 0.000000021 -0.000000616 -0.000001056 20 6 0.000000026 0.000002147 -0.000000475 21 6 -0.000000094 -0.000001955 0.000002904 22 6 0.000000044 -0.000002619 -0.000001257 23 6 0.000000125 0.000000922 -0.000000741 24 6 0.000000033 -0.000000302 -0.000000538 25 6 -0.000000322 0.000000112 0.000004399 26 6 0.000000058 -0.000001084 -0.000000639 27 6 -0.000000005 0.000001287 -0.000000011 28 6 -0.000000015 -0.000000356 -0.000000215 29 6 -0.000000021 0.000002031 0.000000445 30 6 -0.000000040 0.000001218 0.000000373 31 6 0.000000043 0.000002029 0.000000729 32 1 0.000000160 -0.000001362 -0.000002230 33 1 -0.000000122 -0.000001315 0.000001435 34 1 -0.000000042 -0.000002466 0.000000589 35 1 0.000000166 0.000001930 -0.000002319 36 1 0.000000199 0.000001444 -0.000002988 37 1 0.000000263 0.000000652 -0.000003948 38 1 -0.000000044 0.000001495 0.000001572 39 1 -0.000000007 0.000002768 0.000000106 40 1 0.000000088 -0.000001576 -0.000001333 41 1 0.000000035 0.000003315 -0.000000315 42 1 -0.000000190 -0.000002993 0.000002447 43 1 0.000000051 -0.000003562 -0.000001233 44 1 -0.000000331 0.000000997 0.000005213 45 1 0.000000050 -0.000002301 -0.000001051 46 1 -0.000000000 0.000001882 0.000000078 47 1 0.000000018 -0.000000961 -0.000000275 48 1 -0.000000049 0.000003250 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005213 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 0.000000161 RMS 0.000000034 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= 8.19D-12 DEPred=-3.43D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.65612246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62925 0.37075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 -0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 -0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 -0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 -0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 -0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 0.00000 1.87715 A3 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 -0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 -0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 -0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 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0.00000 -0.80422 D7 1.31948 0.00000 0.00000 0.00000 0.00000 1.31948 D8 3.02901 -0.00000 -0.00000 0.00000 0.00000 3.02901 D9 0.01511 -0.00000 -0.00000 0.00000 0.00000 0.01511 D10 -1.02198 -0.00000 -0.00000 0.00001 0.00000 -1.02198 D11 1.05302 -0.00000 -0.00000 0.00001 0.00000 1.05302 D12 3.12429 0.00000 -0.00000 0.00000 0.00000 3.12430 D13 1.96280 -0.00000 -0.00000 0.00001 0.00001 1.96281 D14 -2.24538 -0.00000 -0.00000 0.00001 0.00001 -2.24538 D15 -0.17411 -0.00000 -0.00000 0.00001 0.00001 -0.17410 D16 -0.02108 0.00000 -0.00000 0.00000 0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12817 0.00000 0.00000 -0.00000 -0.00000 0.12817 D20 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 -0.00000 0.00000 0.00000 3.13136 D26 0.01677 -0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 -0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D30 -0.91056 0.00000 -0.00000 0.00001 0.00000 -0.91056 D31 1.23834 -0.00000 -0.00000 0.00001 0.00000 1.23835 D32 -2.99445 0.00000 -0.00000 0.00001 0.00000 -2.99445 D33 -2.97653 -0.00000 -0.00000 0.00001 0.00000 -2.97653 D34 -0.82762 -0.00000 -0.00000 0.00001 0.00000 -0.82762 D35 1.22276 0.00000 -0.00000 0.00001 0.00000 1.22277 D36 1.18330 0.00000 -0.00000 0.00000 0.00000 1.18330 D37 -2.95098 -0.00000 -0.00000 0.00001 0.00000 -2.95098 D38 -0.90059 0.00000 -0.00000 0.00000 0.00000 -0.90059 D39 1.29234 -0.00000 -0.00000 0.00000 0.00000 1.29235 D40 -0.78821 0.00000 -0.00000 0.00000 0.00000 -0.78821 D41 -2.89807 -0.00000 -0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 0.00000 -0.00000 0.00000 0.00000 -2.94350 D43 1.25913 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-0.00000 0.00000 0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D82 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 -0.00000 0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D87 3.13824 0.00000 -0.00000 -0.00000 -0.00000 3.13824 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D89 -2.95290 0.00000 0.00001 0.00000 0.00001 -2.95288 D90 0.18903 0.00000 0.00001 0.00000 0.00001 0.18905 D91 0.19836 0.00000 0.00001 0.00000 0.00001 0.19837 D92 -2.94290 0.00000 0.00001 0.00000 0.00001 -2.94288 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13405 0.00000 -0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 -0.00000 0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 -0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 -0.00000 -0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 -0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.656961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745245 -1.570306 2.611262 2 9 0 -3.549738 -0.898617 1.750510 3 9 0 -6.946884 -0.979029 -1.466043 4 8 0 -0.786288 0.289485 -1.237572 5 7 0 -2.181884 2.002419 0.774044 6 7 0 1.563627 -1.046318 0.241173 7 7 0 -1.975602 2.737072 -0.338040 8 7 0 -3.800785 3.472934 0.762465 9 7 0 8.679461 0.813936 -1.719928 10 6 0 -1.504200 -0.187922 -0.127183 11 6 0 -0.870561 -1.549406 0.280139 12 6 0 -1.370791 0.828615 1.032150 13 6 0 -2.977453 -0.400216 -0.488850 14 6 0 -0.778641 -2.495178 -0.919909 15 6 0 0.492554 -1.364312 0.895608 16 6 0 -3.933675 -0.750493 0.461862 17 6 0 -3.426309 -0.253474 -1.801894 18 6 0 2.660452 -0.940692 1.072208 19 6 0 -5.271358 -0.950455 0.169959 20 6 0 -4.760424 -0.446051 -2.148546 21 6 0 -3.280093 2.444263 1.407488 22 6 0 2.403989 -1.186010 2.393526 23 6 0 -5.659037 -0.791068 -1.152005 24 6 0 3.964014 -0.574786 0.486992 25 6 0 -2.969839 3.607839 -0.299305 26 6 0 5.149470 -0.668185 1.227237 27 6 0 4.019614 -0.123510 -0.837529 28 6 0 6.364278 -0.309940 0.664882 29 6 0 5.230606 0.235676 -1.410080 30 6 0 6.406782 0.144761 -0.658317 31 6 0 7.665776 0.515518 -1.247018 32 1 0 -1.528071 -1.982001 1.042048 33 1 0 -0.323296 1.131704 1.105258 34 1 0 -1.695438 0.405582 1.982868 35 1 0 -0.109857 -2.072030 -1.669968 36 1 0 -1.764805 -2.646808 -1.364767 37 1 0 -0.385490 -3.463409 -0.602783 38 1 0 -1.011315 1.229682 -1.350464 39 1 0 -2.700300 0.009852 -2.562145 40 1 0 -5.980348 -1.217482 0.943285 41 1 0 -5.107047 -0.333111 -3.168520 42 1 0 -3.646999 1.993294 2.319056 43 1 0 3.081725 -1.154234 3.233487 44 1 0 -3.091958 4.364687 -1.060471 45 1 0 5.129090 -1.035995 2.247562 46 1 0 3.099814 -0.057725 -1.406901 47 1 0 7.281017 -0.385163 1.238773 48 1 0 5.272569 0.587421 -2.434826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431585 0.000000 3 F 8.725988 4.679025 0.000000 4 O 4.540698 4.239915 6.293987 0.000000 5 N 4.970696 3.352689 6.050805 2.988048 0.000000 6 N 2.561569 5.333518 8.680317 3.081097 4.858766 7 N 5.886841 4.478636 6.308363 2.866061 1.348703 8 N 7.036952 4.488843 5.889326 4.818888 2.187096 9 N 9.348562 12.826928 15.730920 9.492530 11.207194 10 C 3.803954 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124662 6.347928 2.385806 3.818243 12 C 3.567356 2.871791 6.371919 2.404982 1.449933 13 C 4.983802 2.364454 4.128718 2.416087 2.828513 14 C 3.955602 4.166428 6.375279 2.802734 5.006690 15 C 1.746355 4.157867 7.814799 2.986794 4.301427 16 C 5.213857 1.352761 3.584477 3.725006 3.277919 17 C 6.213844 3.612619 3.610218 2.753720 3.643228 18 C 2.536359 6.247266 9.937057 4.327637 5.674419 19 C 6.522552 2.337692 2.341945 4.861527 4.316160 20 C 7.364246 4.107702 2.351698 4.143023 4.602761 21 C 5.811125 3.371234 5.781130 4.225928 1.342586 22 C 1.716544 5.995242 10.118198 5.053694 5.815413 23 C 7.468884 3.589610 1.338842 4.991853 4.858378 24 C 3.982971 7.626128 11.091684 5.127032 6.670566 25 C 7.006171 4.984593 6.182032 4.081631 2.085743 26 C 4.703887 8.717978 12.396458 6.498126 7.815770 27 C 4.970802 8.037028 11.017759 4.840175 6.750949 28 C 6.078688 9.990638 13.497242 7.423559 8.854140 29 C 6.288976 9.400553 12.238051 6.019607 7.926966 30 C 6.759039 10.296765 13.425190 7.217807 8.903243 31 C 8.193335 11.694987 14.690523 8.455091 10.162282 32 H 2.792829 2.400579 6.054751 3.302508 4.046592 33 H 3.272718 3.866327 7.412064 2.532301 2.078989 34 H 3.202490 2.278893 6.433492 3.348323 2.061013 35 H 4.394526 4.990927 6.926844 2.494249 5.183399 36 H 4.823693 3.993384 5.444786 3.097659 5.134568 37 H 3.897754 4.704106 7.068894 3.827246 5.915908 38 H 5.159526 4.537542 6.334252 0.973320 2.545760 39 H 6.413487 4.488413 4.495865 2.344382 3.920362 40 H 6.938317 2.580921 2.606896 5.831410 4.982443 41 H 8.317803 5.190555 2.588559 4.773378 5.436460 42 H 5.663606 2.948873 5.835316 4.871984 2.129250 43 H 2.453451 6.800064 11.076519 6.085739 6.612027 44 H 7.964288 5.984442 6.601534 4.685589 3.126338 45 H 4.431237 8.694136 12.634210 6.992478 8.053170 46 H 4.896686 7.408974 10.089026 3.905255 6.074295 47 H 6.782670 10.854988 14.494891 8.465746 9.770518 48 H 7.114454 9.877169 12.357481 6.183198 8.238200 6 7 8 9 10 6 N 0.000000 7 N 5.213029 0.000000 8 N 7.033655 2.254750 0.000000 9 N 7.611935 10.915055 12.999580 0.000000 10 C 3.206881 2.970230 4.412215 10.356037 0.000000 11 C 2.485937 4.469581 5.834617 10.039351 1.555972 12 C 3.570970 2.425989 3.601392 10.420255 1.547642 13 C 4.644543 3.296820 4.152705 11.784454 1.531779 14 C 2.988900 5.398863 6.897977 10.052162 2.545247 15 C 1.294836 4.943180 6.469114 8.866298 2.533184 16 C 5.509677 4.078848 4.236196 12.895691 2.562383 17 C 5.449971 3.631912 4.538975 12.153014 2.550188 18 C 1.380146 6.083399 7.830940 6.863178 4.398810 19 C 6.836027 4.971713 4.698938 14.188378 3.855027 20 C 6.787097 4.600591 4.975273 13.505620 3.841294 21 C 6.083261 2.198704 1.321112 12.468746 3.526671 22 C 2.314811 6.483274 7.928766 7.765426 4.756479 23 C 7.360229 5.165076 5.029912 14.439221 4.321657 24 C 2.458583 6.850410 8.760824 5.388365 5.516180 25 C 6.519632 1.322211 1.355001 12.063592 4.072533 26 C 3.738126 8.050622 9.872788 4.831490 6.807087 27 C 2.836731 6.661458 8.755171 4.834419 5.569673 28 C 4.875247 8.935531 10.846573 3.508631 7.909184 29 C 4.221005 7.702966 9.836962 3.510697 6.868978 30 C 5.067929 8.779921 10.830041 2.596129 7.935768 31 C 6.472270 9.935679 12.011093 1.157693 9.264843 32 H 3.327987 4.937062 5.916055 10.937984 2.141586 33 H 3.008472 2.718535 4.206161 9.440990 2.157511 34 H 3.970267 3.301659 3.915420 11.023429 2.200258 35 H 2.739542 5.327522 7.091283 9.251130 2.806108 36 H 4.027290 5.484958 6.791287 11.008432 2.765078 37 H 3.217708 6.406599 7.851178 10.085486 3.493784 38 H 3.787322 2.055986 4.156657 9.706723 1.936222 39 H 5.211061 3.592987 4.925143 11.439180 2.720076 40 H 7.578510 5.772199 5.175248 15.037598 4.716122 41 H 7.525460 5.219539 5.625384 13.909778 4.717131 42 H 6.380240 3.225978 2.153127 13.024818 3.915785 43 H 3.357114 7.312634 8.653645 7.729467 5.767024 44 H 7.255875 2.101734 2.149595 12.312961 4.911033 45 H 4.091239 8.449735 10.113289 5.636343 7.096419 46 H 2.460353 5.891791 8.049222 5.655991 4.780332 47 H 5.841309 9.895437 11.743854 3.485312 8.892962 48 H 4.856576 7.845604 10.043636 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880908 3.858387 2.488151 0.000000 16 C 3.170797 3.063851 1.393164 3.861017 4.489589 17 C 3.542055 3.664407 1.395382 3.579564 4.885485 18 C 3.669599 4.402610 5.874946 4.267590 2.215947 19 C 4.442735 4.372972 2.449243 4.874267 5.824133 20 C 4.716666 4.819877 2.436325 4.643604 6.140347 21 C 4.798557 2.529156 3.432018 6.006006 5.385177 22 C 3.914222 4.490103 6.155118 4.777228 2.434981 23 C 5.055257 5.077693 2.789881 5.174565 6.508718 24 C 4.936171 5.543183 7.011897 5.306605 3.583483 25 C 5.598205 3.471860 4.012542 6.514085 6.175619 26 C 6.157461 6.692703 8.310454 6.564347 4.720322 27 C 5.214995 5.784349 7.011211 5.353022 4.121104 28 C 7.350319 7.827035 9.413138 7.635975 5.970098 29 C 6.577811 7.063604 8.284036 6.618828 5.506840 30 C 7.530645 7.988490 9.401573 7.659505 6.298418 31 C 8.914324 9.324815 10.709422 8.971036 7.718790 32 H 1.095429 2.815031 2.635602 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178865 2.634324 34 H 2.720604 1.090055 2.898666 4.204883 3.016947 35 H 2.157481 4.159944 3.523224 1.090374 2.728725 36 H 2.170180 4.240168 2.699060 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724398 38 H 3.225215 2.442729 2.695301 3.756873 3.746367 39 H 3.722608 3.918791 2.131554 3.558776 4.902928 40 H 5.163319 5.044049 3.425830 5.671133 6.474743 41 H 5.596466 5.740631 3.423493 5.335342 6.995430 42 H 4.941307 2.862469 3.749869 6.234160 5.516849 43 H 4.949645 5.348128 7.151082 5.826771 3.494799 44 H 6.458199 4.454804 4.800434 7.240783 7.035368 45 H 6.334836 6.870404 8.579522 6.860275 4.840768 46 H 4.564548 5.169224 6.155753 4.606599 3.715713 47 H 8.289913 8.738978 10.402938 8.606403 6.867294 48 H 7.048058 7.497488 8.533763 6.958056 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395267 4.195152 6.845466 4.125618 4.815670 22 C 6.639803 7.243172 1.368150 7.994415 8.515091 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899683 7.743327 1.475005 9.248445 9.114738 25 C 4.528069 4.168438 7.366842 5.127889 4.802074 26 C 9.115706 9.104483 2.508686 10.478128 10.471450 27 C 8.083089 7.509238 2.482379 9.381952 8.883234 28 C 10.309371 10.096720 3.779165 11.663756 11.475752 29 C 9.405357 8.679571 3.761820 10.686190 10.041452 30 C 10.439412 9.907373 4.267073 11.758592 11.281681 31 C 11.792808 11.132546 5.705491 13.096806 12.495912 32 H 2.764084 3.831334 4.316128 3.979550 4.794491 33 H 4.122070 4.472018 3.632998 5.449173 5.724042 34 H 2.942732 4.213632 4.649251 4.232337 5.214212 35 H 4.573045 3.784627 4.058826 5.593241 4.949809 36 H 3.411244 2.946137 5.332221 4.186754 3.798865 37 H 4.591623 4.581280 4.295050 5.548312 5.534788 38 H 3.968099 2.869797 4.905276 5.021220 4.183400 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325615 4.698819 7.067308 3.990340 5.210527 43 H 7.553857 8.277737 2.212283 8.899479 9.537668 44 H 5.402874 4.689234 8.110831 5.874903 5.206812 45 H 9.241425 9.497646 2.735820 10.606275 10.838648 46 H 7.310415 6.540995 2.668080 8.565043 7.904693 47 H 11.247505 11.131479 4.656820 12.610473 12.508954 48 H 9.743498 8.762316 4.632233 10.969246 10.090142 21 22 23 24 25 21 C 0.000000 22 C 6.816152 0.000000 23 C 4.762116 8.816981 0.000000 24 C 7.901839 2.538139 9.764026 0.000000 25 C 2.088854 7.688326 5.225827 8.135781 0.000000 26 C 8.987622 3.027547 11.067960 1.400712 9.302574 27 C 8.057249 3.765484 9.706741 1.400391 7.941353 28 C 10.057384 4.409036 12.169333 2.421374 10.168794 29 C 9.233013 4.947563 10.940984 2.420740 8.936028 30 C 10.168126 5.206443 12.112122 2.792238 10.002140 31 C 11.427095 6.620814 13.389057 4.230673 11.116515 32 H 4.774405 4.233342 4.826704 5.696608 5.926570 33 H 3.249123 3.803882 6.104296 4.655684 3.886931 34 H 2.645451 4.416685 5.193219 5.935332 4.133626 35 H 6.318071 4.859675 5.718614 4.846714 6.505314 36 H 5.991703 5.799788 4.319038 6.367233 6.458167 37 H 6.878990 4.684613 5.937453 5.333848 7.534819 38 H 3.772116 5.614030 5.071897 5.602343 3.255208 39 H 4.692600 7.214051 3.374032 7.352015 4.258943 40 H 4.573319 8.508895 2.162246 9.975551 5.821591 41 H 5.656095 9.385065 2.140269 9.782909 5.322700 42 H 1.081180 6.835786 4.883567 8.238873 3.149780 43 H 7.533670 1.079755 9.785978 2.942351 8.472271 44 H 3.132769 8.540829 5.760216 8.750987 1.080327 45 H 9.139599 2.733128 11.313741 2.160954 9.677002 46 H 7.408370 4.024978 8.793193 2.145000 7.176616 47 H 10.934859 5.075452 13.165318 3.406412 11.108096 48 H 9.558204 5.889550 11.092605 3.405886 9.034415 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455737 2.456614 1.438436 32 H 6.808081 6.145210 8.076336 7.524011 8.389055 33 H 5.762434 4.920452 6.855356 6.162436 7.026962 34 H 6.969701 6.395029 8.198053 7.714341 8.525835 35 H 6.166450 4.641359 7.104288 5.823538 6.957311 36 H 7.644648 6.332812 8.698414 7.566144 8.664107 37 H 6.465140 5.533080 7.557162 6.773145 7.691354 38 H 6.942746 5.234928 7.799450 6.320852 7.528896 39 H 8.742885 6.938971 9.627177 8.017326 9.304929 40 H 11.146983 10.216032 12.381071 11.547099 12.564308 41 H 11.163830 9.421963 12.094907 10.501557 11.793970 42 H 9.254913 8.556976 10.405135 9.788133 10.647081 43 H 2.921789 4.302928 4.252730 5.302098 5.281053 44 H 9.923938 8.412375 10.688749 9.297097 10.401709 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350938 3.339257 0.000000 34 H 9.903363 2.571713 1.783319 0.000000 35 H 8.205776 3.061775 4.243977 4.689972 0.000000 36 H 9.947363 2.508141 4.738790 4.530846 1.778305 37 H 9.003876 2.491090 4.902687 4.834320 1.775048 38 H 8.707045 4.038077 2.552164 3.501182 3.437442 39 H 10.461395 4.281566 4.512044 4.671562 3.441018 40 H 13.929014 4.518519 6.127573 4.698460 6.482438 41 H 12.944394 5.766870 6.579904 6.222664 5.499218 42 H 11.953225 4.682262 3.641791 2.538197 6.704516 43 H 6.623935 5.170863 4.620502 5.178645 5.922197 44 H 11.427149 6.866351 4.775777 5.185238 7.120093 45 H 4.588471 6.831251 5.977649 6.980142 6.623215 46 H 4.604582 5.578307 4.409464 5.890640 3.798502 47 H 2.671783 8.954810 7.755275 9.041886 8.119810 48 H 2.672732 8.058492 6.643956 8.252407 6.052124 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949067 4.793306 0.000000 39 H 3.060508 4.610964 2.410150 0.000000 40 H 5.014069 6.223902 5.995097 4.955109 0.000000 41 H 4.447168 6.218912 4.745805 2.505543 4.295545 42 H 6.216410 6.996441 4.582064 5.353167 4.200755 43 H 6.845478 5.663112 6.591558 8.268994 9.347203 44 H 7.142478 8.295392 3.773782 4.623095 6.596852 45 H 7.947919 6.665388 7.468845 9.248050 11.187211 46 H 5.510866 4.938890 4.308362 5.914430 9.450807 47 H 9.680927 8.464175 8.835985 10.687830 13.290744 48 H 7.818561 7.195780 6.409020 7.994776 11.886861 41 42 43 44 45 41 H 0.000000 42 H 6.136561 0.000000 43 H 10.426693 7.484574 0.000000 44 H 5.529355 4.165666 9.327964 0.000000 45 H 11.602003 9.284473 2.275462 10.377672 0.000000 46 H 8.398316 7.975520 4.768213 7.616809 4.293026 47 H 13.148805 11.235907 4.712155 11.638135 2.464149 48 H 10.446153 10.204635 6.321624 9.280188 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231610527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1613 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000002999 -0.000001626 2 9 0.000000054 -0.000002380 -0.000000953 3 9 0.000000111 0.000001208 -0.000001054 4 8 0.000000049 0.000001365 0.000000496 5 7 -0.000000152 -0.000001230 0.000002472 6 7 0.000000049 -0.000000119 -0.000001037 7 7 -0.000000119 0.000000419 0.000003464 8 7 -0.000000192 -0.000001146 0.000004184 9 7 -0.000000072 0.000002607 0.000001117 10 6 -0.000000012 0.000000128 -0.000000177 11 6 0.000000123 -0.000000452 -0.000001675 12 6 -0.000000037 -0.000001316 0.000001049 13 6 0.000000057 0.000000350 -0.000000298 14 6 0.000000215 0.000001004 -0.000002803 15 6 0.000000162 -0.000001053 -0.000001594 16 6 -0.000000006 -0.000000817 -0.000000780 17 6 -0.000000022 0.000001830 -0.000000242 18 6 -0.000000011 -0.000001075 -0.000001076 19 6 0.000000097 -0.000000626 -0.000000991 20 6 0.000000047 0.000002149 -0.000000403 21 6 -0.000000319 -0.000001920 0.000002912 22 6 0.000000084 -0.000002676 -0.000001265 23 6 0.000000012 0.000000862 -0.000000903 24 6 0.000000042 -0.000000284 -0.000000498 25 6 -0.000000420 0.000000037 0.000004191 26 6 -0.000000009 -0.000001088 -0.000000616 27 6 -0.000000018 0.000001241 0.000000051 28 6 0.000000024 -0.000000342 -0.000000120 29 6 -0.000000095 0.000002014 0.000000370 30 6 -0.000000087 0.000001187 0.000000357 31 6 0.000000130 0.000002091 0.000000726 32 1 0.000000101 -0.000001366 -0.000002171 33 1 -0.000000062 -0.000001382 0.000001455 34 1 -0.000000050 -0.000002479 0.000000586 35 1 0.000000149 0.000001919 -0.000002297 36 1 0.000000201 0.000001442 -0.000002989 37 1 0.000000247 0.000000657 -0.000003926 38 1 -0.000000122 0.000001455 0.000001567 39 1 0.000000006 0.000002811 0.000000127 40 1 0.000000066 -0.000001573 -0.000001354 41 1 0.000000034 0.000003319 -0.000000284 42 1 -0.000000166 -0.000003045 0.000002416 43 1 0.000000061 -0.000003594 -0.000001195 44 1 -0.000000300 0.000000992 0.000005224 45 1 0.000000051 -0.000002259 -0.000001066 46 1 0.000000012 0.000001842 0.000000083 47 1 0.000000031 -0.000000920 -0.000000288 48 1 -0.000000017 0.000003214 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005224 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 0.000000182 RMS 0.000000045 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.91D-11 DEPred=-4.66D-12 R= 6.25D+00 Trust test= 6.25D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.35014627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 -0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 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A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07809 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 -0.00000 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3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000017 0.000004 NO Predicted change in Energy=-1.145038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570313 2.611267 2 9 0 -3.549741 -0.898639 1.750505 3 9 0 -6.946878 -0.979018 -1.466057 4 8 0 -0.786281 0.289490 -1.237559 5 7 0 -2.181888 2.002418 0.774052 6 7 0 1.563626 -1.046313 0.241178 7 7 0 -1.975590 2.737080 -0.338024 8 7 0 -3.800799 3.472922 0.762452 9 7 0 8.679456 0.813929 -1.719948 10 6 0 -1.504198 -0.187920 -0.127174 11 6 0 -0.870560 -1.549405 0.280147 12 6 0 -1.370796 0.828614 1.032161 13 6 0 -2.977450 -0.400213 -0.488848 14 6 0 -0.778641 -2.495177 -0.919900 15 6 0 0.492556 -1.364311 0.895614 16 6 0 -3.933674 -0.750501 0.461858 17 6 0 -3.426303 -0.253457 -1.801892 18 6 0 2.660454 -0.940692 1.072211 19 6 0 -5.271356 -0.950462 0.169949 20 6 0 -4.760417 -0.446032 -2.148550 21 6 0 -3.280112 2.444250 1.407477 22 6 0 2.403995 -1.186018 2.393528 23 6 0 -5.659033 -0.791061 -1.152015 24 6 0 3.964015 -0.574785 0.486991 25 6 0 -2.969835 3.607839 -0.299303 26 6 0 5.149471 -0.668162 1.227240 27 6 0 4.019613 -0.123532 -0.837537 28 6 0 6.364276 -0.309919 0.664880 29 6 0 5.230604 0.235652 -1.410093 30 6 0 6.406779 0.144758 -0.658327 31 6 0 7.665772 0.515513 -1.247033 32 1 0 -1.528070 -1.981999 1.042057 33 1 0 -0.323302 1.131702 1.105279 34 1 0 -1.695452 0.405578 1.982876 35 1 0 -0.109856 -2.072029 -1.669959 36 1 0 -1.764804 -2.646807 -1.364759 37 1 0 -0.385490 -3.463408 -0.602773 38 1 0 -1.011307 1.229688 -1.350449 39 1 0 -2.700293 0.009879 -2.562138 40 1 0 -5.980349 -1.217497 0.943269 41 1 0 -5.107037 -0.333080 -3.168523 42 1 0 -3.647033 1.993272 2.319035 43 1 0 3.081734 -1.154250 3.233487 44 1 0 -3.091943 4.364691 -1.060466 45 1 0 5.129091 -1.035952 2.247572 46 1 0 3.099814 -0.057763 -1.406911 47 1 0 7.281015 -0.385124 1.238774 48 1 0 5.272566 0.587379 -2.434846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431593 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540696 4.239916 6.293988 0.000000 5 N 4.970706 3.352702 6.050800 2.988046 0.000000 6 N 2.561569 5.333517 8.680315 3.081087 4.858765 7 N 5.886844 4.478655 6.308372 2.866062 1.348703 8 N 7.036968 4.488856 5.889299 4.818879 2.187096 9 N 9.348563 12.826932 15.730907 9.492519 11.207200 10 C 3.803958 2.866191 5.660496 1.405802 2.463545 11 C 2.836442 3.124654 6.347930 2.385806 3.818242 12 C 3.567364 2.871798 6.371917 2.404983 1.449933 13 C 4.983809 2.364455 4.128718 2.416087 2.828511 14 C 3.955599 4.166413 6.375279 2.802737 5.006690 15 C 1.746355 4.157867 7.814802 2.986789 4.301429 16 C 5.213866 1.352761 3.584477 3.725007 3.277924 17 C 6.213851 3.612619 3.610218 2.753721 3.643217 18 C 2.536360 6.247270 9.937058 4.327629 5.674423 19 C 6.522562 2.337691 2.341945 4.861528 4.316162 20 C 7.364254 4.107702 2.351698 4.143024 4.602751 21 C 5.811143 3.371242 5.781102 4.225920 1.342587 22 C 1.716544 5.995251 10.118205 5.053690 5.815423 23 C 7.468894 3.589610 1.338842 4.991855 4.858373 24 C 3.982972 7.626132 11.091681 5.127023 6.670570 25 C 7.006179 4.984611 6.182026 4.081625 2.085744 26 C 4.703887 8.717982 12.396457 6.498114 7.815766 27 C 4.970802 8.037032 11.017751 4.840168 6.750963 28 C 6.078689 9.990642 13.497238 7.423546 8.854138 29 C 6.288977 9.400556 12.238040 6.019599 7.926979 30 C 6.759040 10.296769 13.425181 7.217796 8.903248 31 C 8.193337 11.694991 14.690512 8.455081 10.162288 32 H 2.792829 2.400567 6.054758 3.302509 4.046590 33 H 3.272720 3.866330 7.412063 2.532303 2.078990 34 H 3.202507 2.278896 6.433485 3.348323 2.061013 35 H 4.394522 4.990915 6.926841 2.494253 5.183400 36 H 4.823691 3.993365 5.444784 3.097665 5.134566 37 H 3.897748 4.704088 7.068895 3.827249 5.915907 38 H 5.159525 4.537548 6.334252 0.973320 2.545757 39 H 6.413493 4.488413 4.495865 2.344383 3.920347 40 H 6.938328 2.580921 2.606896 5.831412 4.982449 41 H 8.317812 5.190555 2.588559 4.773379 5.436446 42 H 5.663630 2.948871 5.835273 4.871974 2.129250 43 H 2.453450 6.800076 11.076528 6.085735 6.612041 44 H 7.964293 5.984461 6.601534 4.685584 3.126338 45 H 4.431238 8.694140 12.634213 6.992465 8.053160 46 H 4.896686 7.408977 10.089016 3.905253 6.074317 47 H 6.782671 10.854992 14.494888 8.465732 9.770510 48 H 7.114455 9.877172 12.357467 6.183193 8.238219 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033653 2.254750 0.000000 9 N 7.611934 10.915046 12.999589 0.000000 10 C 3.206878 2.970234 4.412208 10.356033 0.000000 11 C 2.485937 4.469583 5.834611 10.039349 1.555972 12 C 3.570972 2.425989 3.601392 10.420263 1.547642 13 C 4.644540 3.296829 4.152690 11.784447 1.531779 14 C 2.988900 5.398868 6.897968 10.052156 2.545247 15 C 1.294836 4.943178 6.469115 8.866297 2.533184 16 C 5.509675 4.078863 4.236191 12.895688 2.562384 17 C 5.449968 3.631913 4.538944 12.153000 2.550188 18 C 1.380146 6.083394 7.830948 6.863178 4.398809 19 C 6.836025 4.971727 4.698928 14.188373 3.855027 20 C 6.787095 4.600594 4.975239 13.505605 3.841294 21 C 6.083263 2.198704 1.321112 12.468761 3.526662 22 C 2.314810 6.483273 7.928783 7.765429 4.756481 23 C 7.360227 5.165085 5.029887 14.439210 4.321658 24 C 2.458583 6.850402 8.760831 5.388366 5.516178 25 C 6.519626 1.322211 1.355001 12.063587 4.072530 26 C 3.738127 8.050603 9.872788 4.831491 6.807083 27 C 2.836728 6.661462 8.755187 4.834419 5.569673 28 C 4.875248 8.935513 10.846574 3.508631 7.909180 29 C 4.221002 7.702967 9.836976 3.510697 6.868977 30 C 5.067928 8.779911 10.830048 2.596129 7.935765 31 C 6.472268 9.935669 12.011101 1.157693 9.264840 32 H 3.327988 4.937064 5.916050 10.937983 2.141587 33 H 3.008475 2.718532 4.206165 9.441003 2.157512 34 H 3.970276 3.301659 3.915421 11.023446 2.200257 35 H 2.739541 5.327527 7.091274 9.251122 2.806108 36 H 4.027289 5.484966 6.791273 11.008424 2.765078 37 H 3.217709 6.406603 7.851169 10.085481 3.493784 38 H 3.787313 2.055986 4.156648 9.706712 1.936221 39 H 5.211058 3.592980 4.925107 11.439163 2.720076 40 H 7.578509 5.772217 5.175246 15.037596 4.716122 41 H 7.525458 5.219537 5.625343 13.909759 4.717131 42 H 6.380246 3.225978 2.153128 13.024844 3.915773 43 H 3.357114 7.312637 8.653669 7.729471 5.767027 44 H 7.255865 2.101734 2.149595 12.312947 4.911032 45 H 4.091243 8.449709 10.113282 5.636343 7.096415 46 H 2.460346 5.891808 8.049245 5.655991 4.780334 47 H 5.841310 9.895413 11.743850 3.485312 8.892957 48 H 4.856572 7.845613 10.043656 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880911 3.858388 2.488150 0.000000 16 C 3.170794 3.063853 1.393164 3.861008 4.489590 17 C 3.542060 3.664402 1.395382 3.579571 4.885487 18 C 3.669599 4.402616 5.874946 4.267588 2.215948 19 C 4.442734 4.372973 2.449243 4.874259 5.824134 20 C 4.716671 4.819873 2.436325 4.643610 6.140349 21 C 4.798551 2.529156 3.432000 6.005996 5.385180 22 C 3.914222 4.490112 6.155122 4.777224 2.434981 23 C 5.055259 5.077691 2.789881 5.174564 6.508720 24 C 4.936171 5.543190 7.011895 5.306603 3.583483 25 C 5.598203 3.471860 4.012538 6.514082 6.175617 26 C 6.157462 6.692703 8.310451 6.564351 4.720324 27 C 5.214991 5.784364 7.011207 5.353011 4.121102 28 C 7.350320 7.827037 9.413134 7.635977 5.970099 29 C 6.577807 7.063618 8.284031 6.618817 5.506838 30 C 7.530643 7.988498 9.401568 7.659500 6.298418 31 C 8.914322 9.324823 10.709415 8.971030 7.718789 32 H 1.095429 2.815028 2.635606 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634324 34 H 2.720604 1.090055 2.898661 4.204882 3.016956 35 H 2.157481 4.159947 3.523221 1.090374 2.728724 36 H 2.170180 4.240168 2.699058 1.092432 3.442347 37 H 2.162926 4.697371 4.014274 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756876 3.746363 39 H 3.722616 3.918785 2.131554 3.558791 4.902931 40 H 5.163316 5.044051 3.425831 5.671123 6.474745 41 H 5.596473 5.740625 3.423493 5.335352 6.995433 42 H 4.941298 2.862468 3.749842 6.234144 5.516855 43 H 4.949645 5.348141 7.151087 5.826766 3.494798 44 H 6.458198 4.454804 4.800434 7.240781 7.035364 45 H 6.334841 6.870398 8.579520 6.860286 4.840772 46 H 4.564541 5.169245 6.155749 4.606580 3.715708 47 H 8.289915 8.738976 10.402933 8.606408 6.867296 48 H 7.048052 7.497506 8.533757 6.958040 6.144067 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395258 4.195122 6.845478 4.125603 4.815637 22 C 6.639810 7.243175 1.368151 7.994423 8.515095 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899684 7.743322 1.475005 9.248445 9.114733 25 C 4.528076 4.168422 7.366840 5.127894 4.802058 26 C 9.115707 9.104478 2.508687 10.478129 10.471445 27 C 8.083087 7.509229 2.482378 9.381948 8.883225 28 C 10.309370 10.096712 3.779165 11.663755 11.475744 29 C 9.405354 8.679560 3.761819 10.686185 10.041439 30 C 10.439410 9.907362 4.267073 11.758588 11.281670 31 C 11.792805 11.132534 5.705491 13.096801 12.495898 32 H 2.764082 3.831343 4.316129 3.979552 4.794500 33 H 4.122071 4.472015 3.633003 5.449173 5.724040 34 H 2.942729 4.213626 4.649266 4.232333 5.214205 35 H 4.573037 3.784630 4.058823 5.593233 4.949811 36 H 3.411232 2.946148 5.332219 4.186743 3.798873 37 H 4.591614 4.581289 4.295049 5.548305 5.534796 38 H 3.968102 2.869795 4.905269 5.021223 4.183398 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082591 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325592 4.698782 7.067327 3.990309 5.210484 43 H 7.553866 8.277741 2.212283 8.899489 9.537673 44 H 5.402885 4.689222 8.110825 5.874914 5.206802 45 H 9.241428 9.497643 2.735821 10.606278 10.838647 46 H 7.310413 6.540987 2.668079 8.565039 7.904683 47 H 11.247505 11.131471 4.656821 12.610473 12.508947 48 H 9.743494 8.762303 4.632232 10.969239 10.090127 21 22 23 24 25 21 C 0.000000 22 C 6.816173 0.000000 23 C 4.762090 8.816988 0.000000 24 C 7.901851 2.538140 9.764024 0.000000 25 C 2.088854 7.688332 5.225822 8.135777 0.000000 26 C 8.987629 3.027547 11.067958 1.400712 9.302561 27 C 8.057269 3.765486 9.706734 1.400391 7.941360 28 C 10.057392 4.409037 12.169329 2.421374 10.168781 29 C 9.233033 4.947565 10.940975 2.420740 8.936033 30 C 10.168141 5.206445 12.112114 2.792238 10.002135 31 C 11.427110 6.620816 13.389047 4.230673 11.116510 32 H 4.774397 4.233343 4.826711 5.696608 5.926569 33 H 3.249128 3.803888 6.104295 4.655692 3.886932 34 H 2.645453 4.416704 5.193213 5.935347 4.133627 35 H 6.318063 4.859670 5.718610 4.846710 6.505311 36 H 5.991687 5.799785 4.319036 6.367230 6.458164 37 H 6.878981 4.684608 5.937454 5.333847 7.534816 38 H 3.772108 5.614026 5.071898 5.602333 3.255202 39 H 4.692568 7.214052 3.374032 7.352008 4.258918 40 H 4.573310 8.508905 2.162246 9.975552 5.821602 41 H 5.656058 9.385068 2.140268 9.782903 5.322678 42 H 1.081180 6.835815 4.883527 8.238893 3.149780 43 H 7.533698 1.079755 9.785986 2.942352 8.472282 44 H 3.132770 8.540830 5.760217 8.750977 1.080327 45 H 9.139599 2.733126 11.313743 2.160954 9.676982 46 H 7.408395 4.024980 8.793184 2.144999 7.176634 47 H 10.934864 5.075453 13.165314 3.406412 11.108077 48 H 9.558228 5.889553 11.092592 3.405887 9.034428 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808084 6.145207 8.076339 7.524007 8.389055 33 H 5.762432 4.920473 6.855358 6.162457 7.026974 34 H 6.969710 6.395049 8.198065 7.714360 8.525850 35 H 6.166452 4.641346 7.104287 5.823524 6.957305 36 H 7.644651 6.332801 8.698415 7.566132 8.664102 37 H 6.465148 5.533066 7.557167 6.773132 7.691351 38 H 6.942730 5.234925 7.799434 6.320848 7.528885 39 H 8.742878 6.938961 9.627166 8.017312 9.304915 40 H 11.146986 10.216030 12.381073 11.547096 12.564307 41 H 11.163824 9.421951 12.094898 10.501541 11.793956 42 H 9.254930 8.557001 10.405154 9.788159 10.647104 43 H 2.921788 4.302933 4.252731 5.302103 5.281057 44 H 9.923917 8.412377 10.688727 9.297096 10.401696 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350950 3.339251 0.000000 34 H 9.903379 2.571708 1.783319 0.000000 35 H 8.205769 3.061775 4.243984 4.689974 0.000000 36 H 9.947356 2.508142 4.738792 4.530841 1.778305 37 H 9.003872 2.491090 4.902688 4.834318 1.775048 38 H 8.707034 4.038077 2.552166 3.501181 3.437446 39 H 10.461380 4.281577 4.512041 4.671556 3.441030 40 H 13.929012 4.518519 6.127574 4.698457 6.482428 41 H 12.944377 5.766881 6.579900 6.222656 5.499223 42 H 11.953250 4.682249 3.641798 2.538198 6.704504 43 H 6.623940 5.170863 4.620510 5.178667 5.922191 44 H 11.427135 6.866351 4.775777 5.185239 7.120091 45 H 4.588471 6.831257 5.977638 6.980148 6.623223 46 H 4.604583 5.578301 4.409496 5.890663 3.798479 47 H 2.671783 8.954814 7.755271 9.041895 8.119813 48 H 2.672732 8.058487 6.643983 8.252429 6.052105 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793309 0.000000 39 H 3.060529 4.610981 2.410144 0.000000 40 H 5.014054 6.223890 5.995101 4.955109 0.000000 41 H 4.447181 6.218925 4.745802 2.505543 4.295544 42 H 6.216386 6.996427 4.582055 5.353131 4.200731 43 H 6.845474 5.663103 6.591556 8.268996 9.347216 44 H 7.142479 8.295391 3.773776 4.623072 6.596868 45 H 7.947929 6.665405 7.468827 9.248045 11.187217 46 H 5.510847 4.938866 4.308368 5.914420 9.450804 47 H 9.680932 8.464185 8.835967 10.687819 13.290747 48 H 7.818544 7.195760 6.409020 7.994760 11.886856 41 42 43 44 45 41 H 0.000000 42 H 6.136515 0.000000 43 H 10.426697 7.484612 0.000000 44 H 5.529337 4.165667 9.327970 0.000000 45 H 11.602002 9.284486 2.275455 10.377643 0.000000 46 H 8.398302 7.975548 4.768218 7.616823 4.293026 47 H 13.148796 11.235924 4.712154 11.638107 2.464148 48 H 10.446133 10.204664 6.321630 9.280196 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233139080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1697. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3134 1184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1697. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3078 375. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000089 -0.000002979 -0.000001886 2 9 0.000000041 -0.000002233 -0.000000898 3 9 0.000000009 0.000001123 -0.000001100 4 8 -0.000000193 0.000001372 0.000000378 5 7 -0.000000220 -0.000000829 0.000002529 6 7 -0.000000005 -0.000000406 -0.000001134 7 7 -0.000000321 -0.000000105 0.000002926 8 7 -0.000000390 -0.000001380 0.000004134 9 7 -0.000000074 0.000002635 0.000001171 10 6 0.000000090 -0.000000211 0.000000018 11 6 0.000000114 -0.000000353 -0.000001705 12 6 -0.000000165 -0.000001411 0.000001095 13 6 -0.000000020 0.000000299 -0.000000485 14 6 0.000000115 0.000000998 -0.000002805 15 6 -0.000000033 -0.000000996 -0.000001339 16 6 0.000000169 -0.000000926 -0.000000765 17 6 0.000000054 0.000001862 -0.000000177 18 6 0.000000229 -0.000001067 -0.000000745 19 6 -0.000000096 -0.000000594 -0.000001144 20 6 0.000000026 0.000002125 -0.000000480 21 6 -0.000000038 -0.000001828 0.000003043 22 6 0.000000032 -0.000002607 -0.000001193 23 6 0.000000189 0.000001004 -0.000000699 24 6 0.000000077 -0.000000325 -0.000000513 25 6 -0.000000006 0.000000268 0.000004640 26 6 0.000000111 -0.000001089 -0.000000658 27 6 0.000000042 0.000001354 -0.000000102 28 6 -0.000000066 -0.000000364 -0.000000312 29 6 0.000000087 0.000002052 0.000000523 30 6 0.000000060 0.000001255 0.000000315 31 6 -0.000000183 0.000001969 0.000000796 32 1 0.000000197 -0.000001346 -0.000002271 33 1 -0.000000143 -0.000001250 0.000001423 34 1 -0.000000058 -0.000002454 0.000000627 35 1 0.000000170 0.000001935 -0.000002326 36 1 0.000000185 0.000001445 -0.000002993 37 1 0.000000266 0.000000664 -0.000003966 38 1 -0.000000014 0.000001549 0.000001566 39 1 0.000000014 0.000002731 0.000000103 40 1 0.000000109 -0.000001567 -0.000001304 41 1 0.000000055 0.000003293 -0.000000312 42 1 -0.000000164 -0.000002928 0.000002466 43 1 0.000000068 -0.000003535 -0.000001240 44 1 -0.000000377 0.000000985 0.000005204 45 1 0.000000061 -0.000002335 -0.000001053 46 1 -0.000000024 0.000001914 0.000000057 47 1 0.000000008 -0.000000993 -0.000000262 48 1 -0.000000077 0.000003275 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000094 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.46D-11 DEPred=-1.15D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.34407461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15766 0.84234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 -0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.44689 0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 -0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 -0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 -0.00000 0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 -0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 0.00000 -0.00000 2.89464 R19 2.89261 0.00000 -0.00000 0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 -0.00000 0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 0.00000 2.06051 R27 2.06440 0.00000 0.00000 -0.00000 0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 0.00000 2.61479 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 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 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.657075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570300 2.611269 2 9 0 -3.549742 -0.898631 1.750507 3 9 0 -6.946878 -0.979027 -1.466056 4 8 0 -0.786283 0.289490 -1.237561 5 7 0 -2.181890 2.002420 0.774049 6 7 0 1.563627 -1.046314 0.241177 7 7 0 -1.975597 2.737078 -0.338030 8 7 0 -3.800800 3.472925 0.762452 9 7 0 8.679460 0.813924 -1.719944 10 6 0 -1.504199 -0.187919 -0.127175 11 6 0 -0.870560 -1.549403 0.280148 12 6 0 -1.370797 0.828617 1.032159 13 6 0 -2.977450 -0.400215 -0.488848 14 6 0 -0.778640 -2.495177 -0.919899 15 6 0 0.492556 -1.364307 0.895615 16 6 0 -3.933675 -0.750499 0.461859 17 6 0 -3.426303 -0.253465 -1.801893 18 6 0 2.660455 -0.940689 1.072211 19 6 0 -5.271356 -0.950462 0.169950 20 6 0 -4.760417 -0.446042 -2.148550 21 6 0 -3.280111 2.444254 1.407478 22 6 0 2.403994 -1.186007 2.393529 23 6 0 -5.659033 -0.791067 -1.152014 24 6 0 3.964016 -0.574785 0.486991 25 6 0 -2.969840 3.607838 -0.299307 26 6 0 5.149474 -0.668186 1.227233 27 6 0 4.019613 -0.123509 -0.837530 28 6 0 6.364280 -0.309944 0.664874 29 6 0 5.230604 0.235673 -1.410084 30 6 0 6.406782 0.144756 -0.658325 31 6 0 7.665775 0.515510 -1.247030 32 1 0 -1.528069 -1.981997 1.042058 33 1 0 -0.323303 1.131706 1.105274 34 1 0 -1.695450 0.405582 1.982875 35 1 0 -0.109857 -2.072029 -1.669959 36 1 0 -1.764804 -2.646809 -1.364756 37 1 0 -0.385487 -3.463407 -0.602771 38 1 0 -1.011310 1.229687 -1.350453 39 1 0 -2.700293 0.009869 -2.562140 40 1 0 -5.980349 -1.217495 0.943272 41 1 0 -5.107037 -0.333095 -3.168524 42 1 0 -3.647028 1.993279 2.319039 43 1 0 3.081732 -1.154231 3.233488 44 1 0 -3.091953 4.364688 -1.060472 45 1 0 5.129095 -1.035996 2.247558 46 1 0 3.099812 -0.057723 -1.406899 47 1 0 7.281021 -0.385168 1.238763 48 1 0 5.272565 0.587418 -2.434831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540694 4.239915 6.293987 0.000000 5 N 4.970699 3.352697 6.050802 2.988047 0.000000 6 N 2.561569 5.333519 8.680315 3.081091 4.858769 7 N 5.886839 4.478649 6.308369 2.866062 1.348703 8 N 7.036960 4.488850 5.889306 4.818882 2.187096 9 N 9.348562 12.826934 15.730911 9.492524 11.207205 10 C 3.803955 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347929 2.385806 3.818242 12 C 3.567358 2.871795 6.371918 2.404983 1.449933 13 C 4.983806 2.364455 4.128718 2.416087 2.828511 14 C 3.955602 4.166417 6.375277 2.802737 5.006690 15 C 1.746355 4.157868 7.814801 2.986790 4.301429 16 C 5.213864 1.352761 3.584477 3.725007 3.277922 17 C 6.213848 3.612619 3.610218 2.753720 3.643221 18 C 2.536360 6.247271 9.937058 4.327631 5.674425 19 C 6.522560 2.337692 2.341945 4.861527 4.316161 20 C 7.364251 4.107702 2.351698 4.143024 4.602754 21 C 5.811135 3.371239 5.781110 4.225922 1.342587 22 C 1.716544 5.995251 10.118204 5.053689 5.815420 23 C 7.468891 3.589610 1.338842 4.991854 4.858375 24 C 3.982972 7.626133 11.091682 5.127026 6.670574 25 C 7.006173 4.984604 6.182027 4.081626 2.085743 26 C 4.703887 8.717986 12.396458 6.498120 7.815780 27 C 4.970801 8.037031 11.017753 4.840168 6.750956 28 C 6.078688 9.990645 13.497240 7.423553 8.854151 29 C 6.288976 9.400556 12.238043 6.019600 7.926973 30 C 6.759039 10.296771 13.425184 7.217801 8.903252 31 C 8.193336 11.694993 14.690516 8.455085 10.162292 32 H 2.792830 2.400571 6.054756 3.302509 4.046590 33 H 3.272715 3.866329 7.412063 2.532302 2.078990 34 H 3.202500 2.278895 6.433488 3.348323 2.061013 35 H 4.394525 4.990917 6.926838 2.494252 5.183399 36 H 4.823693 3.993369 5.444782 3.097665 5.134567 37 H 3.897752 4.704094 7.068893 3.827248 5.915907 38 H 5.159522 4.537546 6.334252 0.973320 2.545758 39 H 6.413490 4.488413 4.495865 2.344383 3.920352 40 H 6.938326 2.580921 2.606896 5.831411 4.982447 41 H 8.317809 5.190555 2.588559 4.773379 5.436451 42 H 5.663621 2.948870 5.835286 4.871977 2.129250 43 H 2.453451 6.800075 11.076526 6.085734 6.612035 44 H 7.964288 5.984454 6.601533 4.685586 3.126338 45 H 4.431238 8.694144 12.634212 6.992473 8.053180 46 H 4.896685 7.408974 10.089017 3.905248 6.074299 47 H 6.782670 10.854997 14.494890 8.465740 9.770529 48 H 7.114454 9.877171 12.357470 6.183192 8.238207 6 7 8 9 10 6 N 0.000000 7 N 5.213027 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611935 10.915056 12.999595 0.000000 10 C 3.206881 2.970233 4.412209 10.356037 0.000000 11 C 2.485937 4.469583 5.834613 10.039350 1.555972 12 C 3.570975 2.425989 3.601391 10.420266 1.547642 13 C 4.644542 3.296826 4.152694 11.784451 1.531779 14 C 2.988899 5.398867 6.897970 10.052157 2.545247 15 C 1.294836 4.943179 6.469115 8.866297 2.533184 16 C 5.509677 4.078858 4.236191 12.895691 2.562384 17 C 5.449968 3.631913 4.538953 12.153005 2.550188 18 C 1.380146 6.083397 7.830948 6.863178 4.398810 19 C 6.836027 4.971722 4.698930 14.188376 3.855027 20 C 6.787095 4.600593 4.975248 13.505610 3.841294 21 C 6.083266 2.198704 1.321112 12.468764 3.526665 22 C 2.314811 6.483273 7.928778 7.765427 4.756480 23 C 7.360228 5.165082 5.029894 14.439214 4.321658 24 C 2.458583 6.850409 8.760834 5.388365 5.516180 25 C 6.519631 1.322211 1.355001 12.063596 4.072530 26 C 3.738126 8.050622 9.872803 4.831491 6.807087 27 C 2.836731 6.661456 8.755178 4.834419 5.569672 28 C 4.875247 8.935531 10.846589 3.508631 7.909184 29 C 4.221004 7.702964 9.836970 3.510697 6.868978 30 C 5.067928 8.779920 10.830053 2.596129 7.935768 31 C 6.472269 9.935679 12.011107 1.157693 9.264843 32 H 3.327987 4.937063 5.916051 10.937983 2.141587 33 H 3.008479 2.718532 4.206164 9.441005 2.157512 34 H 3.970277 3.301659 3.915421 11.023446 2.200257 35 H 2.739540 5.327526 7.091276 9.251125 2.806108 36 H 4.027289 5.484965 6.791276 11.008427 2.765079 37 H 3.217706 6.406602 7.851171 10.085479 3.493784 38 H 3.787317 2.055986 4.156651 9.706719 1.936221 39 H 5.211058 3.592982 4.925118 11.439168 2.720076 40 H 7.578510 5.772211 5.175245 15.037599 4.716122 41 H 7.525457 5.219538 5.625355 13.909764 4.717131 42 H 6.380248 3.225978 2.153127 13.024844 3.915777 43 H 3.357114 7.312633 8.653661 7.729468 5.767025 44 H 7.255871 2.101734 2.149595 12.312960 4.911032 45 H 4.091239 8.449734 10.113305 5.636343 7.096421 46 H 2.460352 5.891788 8.049224 5.655991 4.780330 47 H 5.841309 9.895437 11.743872 3.485312 8.892963 48 H 4.856575 7.845602 10.043641 3.488452 7.200761 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861010 4.489591 17 C 3.542058 3.664404 1.395382 3.579568 4.885486 18 C 3.669599 4.402617 5.874946 4.267588 2.215947 19 C 4.442734 4.372972 2.449243 4.874260 5.824134 20 C 4.716669 4.819874 2.436325 4.643607 6.140348 21 C 4.798553 2.529156 3.432005 6.005999 5.385180 22 C 3.914222 4.490110 6.155121 4.777226 2.434981 23 C 5.055258 5.077691 2.789881 5.174562 6.508720 24 C 4.936171 5.543192 7.011897 5.306602 3.583483 25 C 5.598203 3.471859 4.012539 6.514083 6.175618 26 C 6.157460 6.692713 8.310454 6.564344 4.720322 27 C 5.214994 5.784358 7.011208 5.353020 4.121104 28 C 7.350318 7.827046 9.413137 7.635971 5.970098 29 C 6.577810 7.063613 8.284032 6.618825 5.506840 30 C 7.530644 7.988500 9.401571 7.659501 6.298418 31 C 8.914323 9.324826 10.709419 8.971031 7.718790 32 H 1.095429 2.815028 2.635605 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634325 34 H 2.720605 1.090055 2.898663 4.204882 3.016954 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756876 3.746363 39 H 3.722614 3.918787 2.131554 3.558786 4.902929 40 H 5.163317 5.044050 3.425831 5.671124 6.474745 41 H 5.596471 5.740627 3.423493 5.335347 6.995432 42 H 4.941301 2.862469 3.749850 6.234148 5.516854 43 H 4.949645 5.348136 7.151085 5.826769 3.494799 44 H 6.458198 4.454804 4.800434 7.240782 7.035365 45 H 6.334836 6.870413 8.579523 6.860272 4.840768 46 H 4.564546 5.169230 6.155748 4.606597 3.715712 47 H 8.289913 8.738989 10.402938 8.606399 6.867294 48 H 7.048056 7.497497 8.533758 6.958053 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395260 4.195131 6.845478 4.125607 4.815647 22 C 6.639809 7.243174 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743323 1.475005 9.248446 9.114734 25 C 4.528073 4.168426 7.366843 5.127892 4.802062 26 C 9.115710 9.104480 2.508686 10.478131 10.471447 27 C 8.083088 7.509231 2.482378 9.381949 8.883227 28 C 10.309374 10.096715 3.779165 11.663758 11.475747 29 C 9.405355 8.679563 3.761819 10.686187 10.041442 30 C 10.439413 9.907365 4.267073 11.758591 11.281673 31 C 11.792808 11.132538 5.705491 13.096804 12.495902 32 H 2.764083 3.831341 4.316128 3.979552 4.794498 33 H 4.122070 4.472016 3.633005 5.449173 5.724040 34 H 2.942731 4.213628 4.649265 4.232335 5.214207 35 H 4.573037 3.784626 4.058824 5.593233 4.949807 36 H 3.411234 2.946144 5.332219 4.186744 3.798869 37 H 4.591616 4.581286 4.295047 5.548306 5.534793 38 H 3.968101 2.869796 4.905271 5.021222 4.183399 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325598 4.698793 7.067325 3.990318 5.210497 43 H 7.553864 8.277739 2.212283 8.899487 9.537671 44 H 5.402881 4.689225 8.110829 5.874909 5.206804 45 H 9.241430 9.497645 2.735820 10.606280 10.838647 46 H 7.310412 6.540987 2.668080 8.565039 7.904684 47 H 11.247509 11.131475 4.656821 12.610476 12.508950 48 H 9.743495 8.762306 4.632232 10.969241 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762097 8.816986 0.000000 24 C 7.901853 2.538139 9.764025 0.000000 25 C 2.088854 7.688329 5.225823 8.135783 0.000000 26 C 8.987640 3.027548 11.067960 1.400712 9.302579 27 C 8.057260 3.765484 9.706735 1.400391 7.941353 28 C 10.057403 4.409037 12.169331 2.421374 10.168799 29 C 9.233025 4.947563 10.940977 2.420740 8.936028 30 C 10.168143 5.206444 12.112117 2.792238 10.002143 31 C 11.427113 6.620814 13.389051 4.230673 11.116519 32 H 4.774399 4.233343 4.826710 5.696608 5.926569 33 H 3.249127 3.803885 6.104295 4.655695 3.886931 34 H 2.645452 4.416699 5.193215 5.935347 4.133626 35 H 6.318065 4.859672 5.718608 4.846711 6.505311 36 H 5.991691 5.799786 4.319034 6.367230 6.458165 37 H 6.878983 4.684610 5.937453 5.333844 7.534817 38 H 3.772111 5.614025 5.071898 5.602337 3.255204 39 H 4.692578 7.214050 3.374032 7.352009 4.258926 40 H 4.573312 8.508904 2.162246 9.975553 5.821598 41 H 5.656069 9.385067 2.140268 9.782904 5.322684 42 H 1.081180 6.835808 4.883539 8.238892 3.149780 43 H 7.533689 1.079755 9.785984 2.942351 8.472277 44 H 3.132769 8.540829 5.760216 8.750985 1.080327 45 H 9.139619 2.733128 11.313743 2.160954 9.677008 46 H 7.408375 4.024977 8.793185 2.144999 7.176613 47 H 10.934881 5.075453 13.165317 3.406412 11.108102 48 H 9.558214 5.889550 11.092595 3.405887 9.034415 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808081 6.145210 8.076336 7.524010 8.389055 33 H 5.762445 4.920464 6.855369 6.162450 7.026976 34 H 6.969717 6.395042 8.198070 7.714354 8.525851 35 H 6.166446 4.641356 7.104283 5.823534 6.957307 36 H 7.644644 6.332810 8.698410 7.566141 8.664103 37 H 6.465135 5.533076 7.557156 6.773140 7.691349 38 H 6.942740 5.234922 7.799444 6.320847 7.528891 39 H 8.742880 6.938962 9.627169 8.017315 9.304919 40 H 11.146988 10.216031 12.381075 11.547097 12.564309 41 H 11.163825 9.421953 12.094900 10.501544 11.793959 42 H 9.254938 8.556991 10.405162 9.788150 10.647104 43 H 2.921789 4.302928 4.252731 5.302099 5.281054 44 H 9.923937 8.412371 10.688749 9.297093 10.401707 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350952 3.339253 0.000000 34 H 9.903379 2.571709 1.783319 0.000000 35 H 8.205771 3.061775 4.243983 4.689974 0.000000 36 H 9.947358 2.508141 4.738792 4.530842 1.778305 37 H 9.003870 2.491090 4.902688 4.834319 1.775048 38 H 8.707040 4.038077 2.552165 3.501181 3.437445 39 H 10.461384 4.281575 4.512042 4.671558 3.441024 40 H 13.929014 4.518519 6.127574 4.698458 6.482429 41 H 12.944381 5.766879 6.579901 6.222658 5.499218 42 H 11.953249 4.682253 3.641796 2.538197 6.704507 43 H 6.623936 5.170864 4.620506 5.178660 5.922194 44 H 11.427147 6.866351 4.775777 5.185239 7.120091 45 H 4.588471 6.831251 5.977658 6.980159 6.623211 46 H 4.604583 5.578306 4.409475 5.890650 3.798499 47 H 2.671783 8.954811 7.755287 9.041904 8.119806 48 H 2.672732 8.058492 6.643970 8.252420 6.052120 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793309 0.000000 39 H 3.060524 4.610975 2.410146 0.000000 40 H 5.014056 6.223893 5.995100 4.955109 0.000000 41 H 4.447176 6.218920 4.745804 2.505543 4.295544 42 H 6.216392 6.996431 4.582058 5.353142 4.200737 43 H 6.845476 5.663108 6.591553 8.268993 9.347214 44 H 7.142479 8.295391 3.773778 4.623079 6.596862 45 H 7.947916 6.665383 7.468840 9.248046 11.187219 46 H 5.510864 4.938888 4.308356 5.914420 9.450804 47 H 9.680923 8.464169 8.835980 10.687823 13.290750 48 H 7.818558 7.195776 6.409015 7.994763 11.886857 41 42 43 44 45 41 H 0.000000 42 H 6.136529 0.000000 43 H 10.426695 7.484601 0.000000 44 H 5.529341 4.165667 9.327966 0.000000 45 H 11.602001 9.284501 2.275463 10.377672 0.000000 46 H 8.398304 7.975529 4.768213 7.616802 4.293026 47 H 13.148798 11.235937 4.712156 11.638136 2.464149 48 H 10.446138 10.204649 6.321624 9.280183 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619751 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232219126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2468 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3372 2800. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000063 -0.000003055 -0.000001719 2 9 0.000000026 -0.000002300 -0.000000952 3 9 0.000000015 0.000001150 -0.000001092 4 8 -0.000000094 0.000001378 0.000000417 5 7 -0.000000174 -0.000000978 0.000002498 6 7 0.000000101 -0.000000256 -0.000001056 7 7 -0.000000219 0.000000062 0.000003225 8 7 -0.000000389 -0.000001258 0.000004051 9 7 -0.000000085 0.000002656 0.000001154 10 6 0.000000006 -0.000000106 -0.000000030 11 6 0.000000044 -0.000000367 -0.000001721 12 6 -0.000000130 -0.000001314 0.000001091 13 6 -0.000000024 0.000000318 -0.000000479 14 6 0.000000168 0.000000992 -0.000002814 15 6 0.000000177 -0.000000976 -0.000001469 16 6 0.000000119 -0.000000882 -0.000000771 17 6 0.000000087 0.000001856 -0.000000115 18 6 -0.000000054 -0.000001089 -0.000001011 19 6 0.000000026 -0.000000616 -0.000001040 20 6 0.000000024 0.000002144 -0.000000454 21 6 -0.000000023 -0.000001952 0.000002957 22 6 0.000000101 -0.000002630 -0.000001198 23 6 0.000000134 0.000000956 -0.000000789 24 6 0.000000036 -0.000000293 -0.000000530 25 6 -0.000000210 0.000000239 0.000004522 26 6 0.000000097 -0.000001065 -0.000000625 27 6 -0.000000018 0.000001263 -0.000000037 28 6 -0.000000017 -0.000000333 -0.000000222 29 6 0.000000033 0.000002022 0.000000465 30 6 -0.000000005 0.000001252 0.000000350 31 6 -0.000000038 0.000001954 0.000000749 32 1 0.000000161 -0.000001354 -0.000002232 33 1 -0.000000126 -0.000001305 0.000001438 34 1 -0.000000050 -0.000002474 0.000000601 35 1 0.000000159 0.000001933 -0.000002305 36 1 0.000000196 0.000001450 -0.000002982 37 1 0.000000260 0.000000659 -0.000003946 38 1 -0.000000050 0.000001507 0.000001556 39 1 0.000000003 0.000002759 0.000000114 40 1 0.000000084 -0.000001577 -0.000001327 41 1 0.000000036 0.000003312 -0.000000310 42 1 -0.000000192 -0.000002978 0.000002446 43 1 0.000000053 -0.000003567 -0.000001211 44 1 -0.000000338 0.000000990 0.000005212 45 1 0.000000056 -0.000002275 -0.000001054 46 1 0.000000011 0.000001863 0.000000078 47 1 0.000000009 -0.000000939 -0.000000274 48 1 -0.000000049 0.000003228 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005212 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 0.000000099 RMS 0.000000023 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 4.09D-12 DEPred=-3.66D-11 R=-1.12D-01 Trust test=-1.12D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.84959286D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 0.00000 0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 0.00000 0.00000 0.00000 0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 -0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 -0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 -0.00000 0.00000 -0.00000 -0.00000 3.12563 D5 -2.88317 0.00000 0.00000 0.00000 0.00000 -2.88317 D6 -0.80422 0.00000 0.00000 0.00000 0.00000 -0.80422 D7 1.31948 0.00000 0.00000 0.00000 0.00000 1.31948 D8 3.02901 0.00000 0.00000 0.00000 0.00000 3.02901 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 0.00000 0.00000 0.00000 0.00000 -1.02198 D11 1.05302 0.00000 0.00000 0.00000 0.00000 1.05302 D12 3.12429 -0.00000 0.00000 0.00000 0.00000 3.12429 D13 1.96279 0.00000 0.00000 0.00000 0.00000 1.96280 D14 -2.24539 0.00000 0.00000 0.00000 0.00000 -2.24539 D15 -0.17411 -0.00000 0.00000 0.00000 0.00000 -0.17411 D16 -0.02108 0.00000 0.00000 0.00000 0.00000 -0.02108 D17 3.12594 -0.00000 0.00000 -0.00000 -0.00000 3.12594 D18 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12817 -0.00000 0.00000 -0.00000 -0.00000 0.12817 D20 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D21 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D26 0.01678 -0.00000 0.00000 -0.00000 -0.00000 0.01677 D27 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D30 -0.91056 0.00000 0.00000 0.00000 0.00000 -0.91056 D31 1.23834 0.00000 0.00000 0.00000 0.00000 1.23834 D32 -2.99445 0.00000 0.00000 0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 0.00000 0.00000 -2.97653 D34 -0.82763 0.00000 0.00000 0.00000 0.00000 -0.82763 D35 1.22276 0.00000 0.00000 0.00000 0.00000 1.22276 D36 1.18330 -0.00000 0.00000 -0.00000 -0.00000 1.18330 D37 -2.95098 -0.00000 0.00000 0.00000 0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 0.00000 0.00000 -0.90059 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 0.00000 0.00000 0.00000 0.00000 -0.78821 D41 -2.89808 -0.00000 0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 0.00000 0.00000 0.00000 -2.94350 D43 1.25913 0.00000 0.00000 0.00000 0.00000 1.25913 D44 -0.85074 0.00000 0.00000 0.00000 0.00000 -0.85074 D45 -0.83196 -0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 0.00000 0.00000 0.00000 0.00000 0.10900 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21621 D54 1.10974 0.00000 0.00000 -0.00000 -0.00000 1.10973 D55 -0.99054 0.00000 0.00000 -0.00000 -0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 -0.00000 -0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 -0.00000 -0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D59 1.03338 -0.00000 0.00000 -0.00000 -0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 -0.00000 -0.00000 -3.12394 D61 1.05897 0.00000 0.00000 -0.00000 -0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 -0.00000 -0.00000 -1.03547 D63 1.86267 0.00000 0.00000 -0.00000 -0.00000 1.86267 D64 -1.27728 -0.00000 0.00000 -0.00000 -0.00000 -1.27728 D65 -2.26063 -0.00000 0.00000 -0.00000 -0.00000 -2.26064 D66 0.88260 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-0.00000 -0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D87 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D89 -2.95288 0.00000 0.00000 0.00001 0.00001 -2.95287 D90 0.18905 0.00000 0.00000 0.00001 0.00001 0.18906 D91 0.19837 0.00000 0.00000 0.00001 0.00001 0.19839 D92 -2.94288 0.00000 0.00000 0.00001 0.00001 -2.94287 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.582017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570292 2.611269 2 9 0 -3.549742 -0.898626 1.750508 3 9 0 -6.946878 -0.979034 -1.466054 4 8 0 -0.786285 0.289490 -1.237563 5 7 0 -2.181892 2.002421 0.774048 6 7 0 1.563628 -1.046315 0.241176 7 7 0 -1.975602 2.737077 -0.338033 8 7 0 -3.800801 3.472926 0.762454 9 7 0 8.679463 0.813920 -1.719940 10 6 0 -1.504200 -0.187918 -0.127176 11 6 0 -0.870559 -1.549402 0.280147 12 6 0 -1.370798 0.828619 1.032157 13 6 0 -2.977451 -0.400216 -0.488848 14 6 0 -0.778640 -2.495175 -0.919900 15 6 0 0.492556 -1.364305 0.895614 16 6 0 -3.933675 -0.750498 0.461859 17 6 0 -3.426304 -0.253469 -1.801894 18 6 0 2.660455 -0.940687 1.072210 19 6 0 -5.271356 -0.950463 0.169952 20 6 0 -4.760418 -0.446048 -2.148550 21 6 0 -3.280110 2.444257 1.407480 22 6 0 2.403993 -1.186000 2.393529 23 6 0 -5.659033 -0.791071 -1.152013 24 6 0 3.964017 -0.574785 0.486991 25 6 0 -2.969844 3.607839 -0.299307 26 6 0 5.149475 -0.668197 1.227230 27 6 0 4.019613 -0.123499 -0.837527 28 6 0 6.364283 -0.309957 0.664872 29 6 0 5.230605 0.235682 -1.410080 30 6 0 6.406784 0.144754 -0.658323 31 6 0 7.665778 0.515507 -1.247028 32 1 0 -1.528069 -1.981996 1.042057 33 1 0 -0.323304 1.131709 1.105270 34 1 0 -1.695449 0.405584 1.982874 35 1 0 -0.109858 -2.072027 -1.669960 36 1 0 -1.764803 -2.646808 -1.364756 37 1 0 -0.385486 -3.463405 -0.602772 38 1 0 -1.011312 1.229687 -1.350455 39 1 0 -2.700294 0.009862 -2.562141 40 1 0 -5.980349 -1.217495 0.943274 41 1 0 -5.107038 -0.333105 -3.168524 42 1 0 -3.647024 1.993284 2.319043 43 1 0 3.081731 -1.154221 3.233488 44 1 0 -3.091958 4.364688 -1.060473 45 1 0 5.129097 -1.036016 2.247552 46 1 0 3.099812 -0.057705 -1.406895 47 1 0 7.281024 -0.385190 1.238759 48 1 0 5.272567 0.587435 -2.434825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970696 3.352694 6.050804 2.988047 0.000000 6 N 2.561569 5.333521 8.680316 3.081094 4.858772 7 N 5.886836 4.478644 6.308368 2.866062 1.348703 8 N 7.036955 4.488847 5.889313 4.818884 2.187096 9 N 9.348561 12.826936 15.730915 9.492529 11.207209 10 C 3.803953 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347928 2.385806 3.818243 12 C 3.567355 2.871794 6.371918 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955603 4.166420 6.375275 2.802736 5.006690 15 C 1.746355 4.157869 7.814800 2.986791 4.301430 16 C 5.213862 1.352761 3.584477 3.725007 3.277921 17 C 6.213846 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247272 9.937057 4.327633 5.674426 19 C 6.522558 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143023 4.602757 21 C 5.811130 3.371236 5.781117 4.225924 1.342586 22 C 1.716544 5.995250 10.118202 5.053689 5.815418 23 C 7.468889 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626134 11.091683 5.127029 6.670576 25 C 7.006169 4.984601 6.182031 4.081628 2.085743 26 C 4.703887 8.717987 12.396458 6.498125 7.815787 27 C 4.970801 8.037032 11.017755 4.840170 6.750954 28 C 6.078688 9.990647 13.497241 7.423558 8.854158 29 C 6.288976 9.400557 12.238046 6.019604 7.926973 30 C 6.759038 10.296772 13.425186 7.217805 8.903256 31 C 8.193335 11.694994 14.690519 8.455090 10.162297 32 H 2.792830 2.400574 6.054755 3.302509 4.046591 33 H 3.272713 3.866328 7.412064 2.532302 2.078989 34 H 3.202495 2.278895 6.433489 3.348323 2.061013 35 H 4.394527 4.990920 6.926836 2.494250 5.183399 36 H 4.823694 3.993372 5.444780 3.097665 5.134567 37 H 3.897756 4.704098 7.068891 3.827247 5.915908 38 H 5.159520 4.537545 6.334253 0.973320 2.545759 39 H 6.413488 4.488413 4.495865 2.344382 3.920356 40 H 6.938324 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773378 5.436454 42 H 5.663615 2.948870 5.835295 4.871979 2.129250 43 H 2.453451 6.800073 11.076525 6.085733 6.612031 44 H 7.964285 5.984450 6.601535 4.685587 3.126338 45 H 4.431237 8.694146 12.634211 6.992477 8.053190 46 H 4.896685 7.408974 10.089020 3.905249 6.074292 47 H 6.782670 10.854999 14.494892 8.465745 9.770538 48 H 7.114454 9.877171 12.357475 6.183195 8.238204 6 7 8 9 10 6 N 0.000000 7 N 5.213031 0.000000 8 N 7.033660 2.254750 0.000000 9 N 7.611935 10.915063 12.999600 0.000000 10 C 3.206883 2.970232 4.412211 10.356040 0.000000 11 C 2.485937 4.469583 5.834614 10.039351 1.555972 12 C 3.570978 2.425989 3.601391 10.420268 1.547642 13 C 4.644543 3.296825 4.152697 11.784454 1.531779 14 C 2.988898 5.398866 6.897971 10.052159 2.545247 15 C 1.294836 4.943180 6.469116 8.866298 2.533184 16 C 5.509678 4.078855 4.236192 12.895693 2.562384 17 C 5.449969 3.631913 4.538960 12.153009 2.550188 18 C 1.380146 6.083400 7.830949 6.863178 4.398811 19 C 6.836028 4.971720 4.698932 14.188379 3.855027 20 C 6.787096 4.600593 4.975256 13.505614 3.841294 21 C 6.083269 2.198704 1.321112 12.468767 3.526666 22 C 2.314811 6.483272 7.928775 7.765426 4.756479 23 C 7.360228 5.165081 5.029899 14.439218 4.321658 24 C 2.458583 6.850414 8.760836 5.388365 5.516182 25 C 6.519635 1.322211 1.355001 12.063604 4.072531 26 C 3.738125 8.050632 9.872810 4.831491 6.807090 27 C 2.836733 6.661456 8.755176 4.834419 5.569673 28 C 4.875246 8.935542 10.846596 3.508631 7.909188 29 C 4.221006 7.702966 9.836969 3.510697 6.868980 30 C 5.067929 8.779927 10.830057 2.596129 7.935770 31 C 6.472270 9.935686 12.011111 1.157693 9.264846 32 H 3.327987 4.937063 5.916052 10.937983 2.141586 33 H 3.008482 2.718533 4.206163 9.441007 2.157512 34 H 3.970278 3.301659 3.915421 11.023446 2.200258 35 H 2.739541 5.327524 7.091277 9.251127 2.806107 36 H 4.027289 5.484963 6.791279 11.008429 2.765078 37 H 3.217704 6.406601 7.851173 10.085478 3.493784 38 H 3.787320 2.055986 4.156652 9.706724 1.936222 39 H 5.211059 3.592984 4.925126 11.439173 2.720076 40 H 7.578511 5.772208 5.175246 15.037601 4.716122 41 H 7.525458 5.219539 5.625364 13.909769 4.717131 42 H 6.380250 3.225978 2.153127 13.024844 3.915779 43 H 3.357114 7.312632 8.653655 7.729466 5.767024 44 H 7.255875 2.101734 2.149595 12.312969 4.911033 45 H 4.091237 8.449747 10.113316 5.636343 7.096423 46 H 2.460355 5.891782 8.049217 5.655991 4.780330 47 H 5.841308 9.895451 11.743883 3.485312 8.892967 48 H 4.856578 7.845600 10.043638 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507032 2.880911 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861011 4.489591 17 C 3.542057 3.664405 1.395382 3.579565 4.885485 18 C 3.669599 4.402618 5.874947 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874260 5.824134 20 C 4.716668 4.819875 2.436325 4.643604 6.140347 21 C 4.798555 2.529156 3.432009 6.006000 5.385180 22 C 3.914222 4.490108 6.155120 4.777228 2.434981 23 C 5.055257 5.077692 2.789881 5.174561 6.508719 24 C 4.936171 5.543193 7.011898 5.306603 3.583483 25 C 5.598204 3.471859 4.012541 6.514084 6.175619 26 C 6.157459 6.692718 8.310456 6.564341 4.720321 27 C 5.214996 5.784356 7.011210 5.353024 4.121105 28 C 7.350318 7.827050 9.413140 7.635969 5.970097 29 C 6.577812 7.063612 8.284035 6.618829 5.506841 30 C 7.530645 7.988502 9.401574 7.659502 6.298418 31 C 8.914324 9.324829 10.709422 8.971032 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720605 1.090055 2.898664 4.204883 3.016954 35 H 2.157481 4.159946 3.523219 1.090374 2.728726 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697372 4.014274 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756875 3.746364 39 H 3.722612 3.918788 2.131554 3.558781 4.902928 40 H 5.163318 5.044050 3.425830 5.671125 6.474745 41 H 5.596469 5.740628 3.423493 5.335343 6.995431 42 H 4.941303 2.862469 3.749856 6.234151 5.516854 43 H 4.949646 5.348133 7.151084 5.826771 3.494799 44 H 6.458199 4.454804 4.800434 7.240782 7.035367 45 H 6.334834 6.870420 8.579525 6.860266 4.840766 46 H 4.564550 5.169225 6.155749 4.606605 3.715714 47 H 8.289912 8.738995 10.402940 8.606395 6.867293 48 H 7.048059 7.497494 8.533761 6.958059 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395262 4.195138 6.845478 4.125611 4.815654 22 C 6.639808 7.243173 1.368150 7.994421 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899686 7.743325 1.475005 9.248447 9.114736 25 C 4.528073 4.168431 7.366845 5.127892 4.802067 26 C 9.115711 9.104482 2.508686 10.478132 10.471448 27 C 8.083089 7.509233 2.482378 9.381951 8.883229 28 C 10.309375 10.096718 3.779165 11.663760 11.475749 29 C 9.405357 8.679566 3.761819 10.686189 10.041446 30 C 10.439415 9.907369 4.267073 11.758593 11.281676 31 C 11.792811 11.132542 5.705491 13.096807 12.495906 32 H 2.764084 3.831339 4.316128 3.979552 4.794496 33 H 4.122070 4.472017 3.633006 5.449173 5.724041 34 H 2.942731 4.213630 4.649264 4.232336 5.214209 35 H 4.573038 3.784623 4.058825 5.593233 4.949804 36 H 3.411234 2.946141 5.332219 4.186744 3.798866 37 H 4.591617 4.581283 4.295047 5.548307 5.534790 38 H 3.968101 2.869798 4.905273 5.021222 4.183400 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325603 4.698801 7.067324 3.990325 5.210506 43 H 7.553863 8.277738 2.212283 8.899486 9.537670 44 H 5.402880 4.689229 8.110832 5.874908 5.206808 45 H 9.241431 9.497646 2.735820 10.606280 10.838647 46 H 7.310413 6.540989 2.668080 8.565040 7.904687 47 H 11.247511 11.131478 4.656821 12.610478 12.508952 48 H 9.743497 8.762310 4.632233 10.969244 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816164 0.000000 23 C 4.762103 8.816985 0.000000 24 C 7.901854 2.538139 9.764026 0.000000 25 C 2.088854 7.688327 5.225826 8.135787 0.000000 26 C 8.987646 3.027548 11.067961 1.400712 9.302588 27 C 8.057257 3.765483 9.706737 1.400392 7.941352 28 C 10.057409 4.409036 12.169333 2.421374 10.168809 29 C 9.233024 4.947562 10.940980 2.420740 8.936029 30 C 10.168145 5.206443 12.112120 2.792238 10.002150 31 C 11.427115 6.620813 13.389054 4.230673 11.116526 32 H 4.774401 4.233343 4.826708 5.696608 5.926570 33 H 3.249125 3.803884 6.104295 4.655697 3.886930 34 H 2.645452 4.416696 5.193217 5.935347 4.133626 35 H 6.318066 4.859675 5.718607 4.846713 6.505312 36 H 5.991694 5.799787 4.319033 6.367231 6.458166 37 H 6.878985 4.684612 5.937452 5.333843 7.534818 38 H 3.772112 5.614024 5.071899 5.602341 3.255206 39 H 4.692585 7.214049 3.374032 7.352010 4.258933 40 H 4.573314 8.508902 2.162246 9.975554 5.821597 41 H 5.656078 9.385066 2.140269 9.782905 5.322691 42 H 1.081180 6.835803 4.883548 8.238892 3.149780 43 H 7.533682 1.079755 9.785982 2.942350 8.472273 44 H 3.132769 8.540828 5.760217 8.750990 1.080327 45 H 9.139627 2.733129 11.313743 2.160954 9.677020 46 H 7.408368 4.024976 8.793188 2.145000 7.176606 47 H 10.934889 5.075453 13.165318 3.406412 11.108115 48 H 9.558210 5.889549 11.092599 3.405887 9.034412 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808080 6.145211 8.076335 7.524012 8.389055 33 H 5.762452 4.920461 6.855375 6.162448 7.026978 34 H 6.969720 6.395039 8.198073 7.714352 8.525851 35 H 6.166444 4.641361 7.104282 5.823539 6.957309 36 H 7.644642 6.332814 8.698408 7.566145 8.664105 37 H 6.465129 5.533080 7.557151 6.773144 7.691348 38 H 6.942746 5.234923 7.799451 6.320849 7.528896 39 H 8.742882 6.938965 9.627172 8.017319 9.304923 40 H 11.146988 10.216033 12.381077 11.547099 12.564310 41 H 11.163826 9.421956 12.094902 10.501548 11.793963 42 H 9.254941 8.556987 10.405165 9.788147 10.647104 43 H 2.921790 4.302926 4.252730 5.302096 5.281052 44 H 9.923948 8.412371 10.688761 9.297095 10.401715 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350955 3.339254 0.000000 34 H 9.903379 2.571710 1.783319 0.000000 35 H 8.205773 3.061775 4.243983 4.689974 0.000000 36 H 9.947360 2.508141 4.738792 4.530843 1.778305 37 H 9.003869 2.491090 4.902688 4.834320 1.775048 38 H 8.707046 4.038077 2.552164 3.501181 3.437443 39 H 10.461389 4.281572 4.512043 4.671560 3.441019 40 H 13.929017 4.518520 6.127574 4.698459 6.482429 41 H 12.944386 5.766876 6.579902 6.222661 5.499214 42 H 11.953250 4.682255 3.641795 2.538197 6.704509 43 H 6.623934 5.170864 4.620503 5.178656 5.922197 44 H 11.427156 6.866351 4.775776 5.185238 7.120091 45 H 4.588471 6.831248 5.977668 6.980164 6.623207 46 H 4.604583 5.578310 4.409467 5.890645 3.798509 47 H 2.671783 8.954809 7.755295 9.041908 8.119803 48 H 2.672732 8.058494 6.643965 8.252416 6.052127 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060518 4.610970 2.410149 0.000000 40 H 5.014057 6.223895 5.995100 4.955109 0.000000 41 H 4.447172 6.218916 4.745805 2.505543 4.295545 42 H 6.216396 6.996434 4.582060 5.353150 4.200743 43 H 6.845478 5.663111 6.591552 8.268992 9.347212 44 H 7.142479 8.295392 3.773779 4.623085 6.596860 45 H 7.947911 6.665372 7.468848 9.248047 11.187218 46 H 5.510872 4.938897 4.308352 5.914422 9.450805 47 H 9.680920 8.464161 8.835988 10.687826 13.290751 48 H 7.818565 7.195782 6.409015 7.994768 11.886860 41 42 43 44 45 41 H 0.000000 42 H 6.136539 0.000000 43 H 10.426693 7.484594 0.000000 44 H 5.529347 4.165667 9.327963 0.000000 45 H 11.602001 9.284507 2.275467 10.377687 0.000000 46 H 8.398308 7.975522 4.768210 7.616796 4.293026 47 H 13.148800 11.235942 4.712156 11.638152 2.464149 48 H 10.446143 10.204644 6.321622 9.280181 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230501164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1613 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1669 824. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000003084 -0.000001619 2 9 0.000000043 -0.000002375 -0.000000959 3 9 0.000000056 0.000001202 -0.000001068 4 8 0.000000009 0.000001383 0.000000477 5 7 -0.000000210 -0.000001172 0.000002426 6 7 0.000000130 -0.000000106 -0.000000986 7 7 -0.000000080 0.000000325 0.000003496 8 7 -0.000000184 -0.000001065 0.000004220 9 7 -0.000000065 0.000002648 0.000001127 10 6 -0.000000007 0.000000040 -0.000000121 11 6 0.000000051 -0.000000391 -0.000001693 12 6 -0.000000027 -0.000001298 0.000001063 13 6 -0.000000000 0.000000347 -0.000000375 14 6 0.000000201 0.000001000 -0.000002819 15 6 0.000000230 -0.000000991 -0.000001579 16 6 0.000000045 -0.000000802 -0.000000780 17 6 0.000000040 0.000001832 -0.000000166 18 6 -0.000000118 -0.000001121 -0.000001153 19 6 0.000000075 -0.000000621 -0.000001000 20 6 0.000000034 0.000002152 -0.000000428 21 6 -0.000000188 -0.000001998 0.000002881 22 6 0.000000103 -0.000002635 -0.000001259 23 6 0.000000069 0.000000874 -0.000000863 24 6 -0.000000001 -0.000000293 -0.000000529 25 6 -0.000000480 0.000000005 0.000004202 26 6 0.000000080 -0.000001035 -0.000000619 27 6 0.000000013 0.000001218 -0.000000014 28 6 0.000000024 -0.000000262 -0.000000290 29 6 0.000000078 0.000001982 0.000000487 30 6 0.000000012 0.000001245 0.000000310 31 6 -0.000000149 0.000001953 0.000000833 32 1 0.000000117 -0.000001368 -0.000002180 33 1 -0.000000089 -0.000001375 0.000001454 34 1 -0.000000050 -0.000002486 0.000000579 35 1 0.000000156 0.000001925 -0.000002299 36 1 0.000000214 0.000001446 -0.000002979 37 1 0.000000255 0.000000650 -0.000003930 38 1 -0.000000101 0.000001456 0.000001574 39 1 0.000000003 0.000002790 0.000000122 40 1 0.000000069 -0.000001572 -0.000001346 41 1 0.000000032 0.000003319 -0.000000295 42 1 -0.000000184 -0.000003015 0.000002418 43 1 0.000000059 -0.000003590 -0.000001181 44 1 -0.000000311 0.000001002 0.000005221 45 1 0.000000047 -0.000002251 -0.000001035 46 1 0.000000017 0.000001828 0.000000089 47 1 -0.000000014 -0.000000910 -0.000000279 48 1 -0.000000044 0.000003189 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005221 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 0.000000202 RMS 0.000000048 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= 1.14D-11 DEPred=-1.58D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.35841483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 -0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20598 A48 2.04287 -0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 0.00000 0.00000 0.00000 0.00000 2.25023 A60 2.06730 0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 -0.00000 0.00000 -0.00000 -0.00000 2.13286 A63 2.11968 0.00000 0.00000 0.00000 0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 -0.00000 0.00000 -0.00000 -0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07809 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 -0.00000 -0.00000 2.07461 A74 2.10421 0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 0.00000 0.00000 0.00000 0.00000 2.08771 A76 2.10425 -0.00000 0.00000 -0.00000 -0.00000 2.10425 A77 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A78 2.08920 0.00000 0.00000 0.00000 0.00000 2.08920 A79 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10366 A80 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A81 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A83 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D2 -3.13368 0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 -0.00000 0.00000 0.00001 0.00001 3.12564 D5 -2.88317 0.00000 0.00000 0.00000 0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 -0.00000 -0.80422 D7 1.31948 -0.00000 0.00000 -0.00000 -0.00000 1.31948 D8 3.02901 -0.00000 0.00000 -0.00000 -0.00000 3.02900 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 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-0.00000 -0.00000 -3.13247 D102 0.02354 -0.00000 0.00000 -0.00001 -0.00001 0.02353 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00879 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11840 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00529 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13663 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01172 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D115 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.259565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570341 2.611258 2 9 0 -3.549739 -0.898645 1.750503 3 9 0 -6.946883 -0.979003 -1.466051 4 8 0 -0.786283 0.289489 -1.237562 5 7 0 -2.181881 2.002415 0.774057 6 7 0 1.563624 -1.046314 0.241175 7 7 0 -1.975582 2.737079 -0.338017 8 7 0 -3.800786 3.472925 0.762464 9 7 0 8.679450 0.813943 -1.719944 10 6 0 -1.504198 -0.187922 -0.127177 11 6 0 -0.870561 -1.549409 0.280139 12 6 0 -1.370792 0.828608 1.032161 13 6 0 -2.977451 -0.400212 -0.488848 14 6 0 -0.778642 -2.495177 -0.919912 15 6 0 0.492554 -1.364320 0.895608 16 6 0 -3.933674 -0.750501 0.461858 17 6 0 -3.426306 -0.253450 -1.801891 18 6 0 2.660452 -0.940699 1.072209 19 6 0 -5.271357 -0.950457 0.169951 20 6 0 -4.760421 -0.446019 -2.148547 21 6 0 -3.280102 2.444249 1.407485 22 6 0 2.403992 -1.186040 2.393524 23 6 0 -5.659036 -0.791050 -1.152011 24 6 0 3.964012 -0.574786 0.486992 25 6 0 -2.969823 3.607842 -0.299292 26 6 0 5.149462 -0.668112 1.227257 27 6 0 4.019617 -0.123578 -0.837552 28 6 0 6.364267 -0.309866 0.664897 29 6 0 5.230607 0.235608 -1.410107 30 6 0 6.406776 0.144764 -0.658325 31 6 0 7.665767 0.515522 -1.247031 32 1 0 -1.528072 -1.982006 1.042047 33 1 0 -0.323297 1.131692 1.105278 34 1 0 -1.695447 0.405569 1.982875 35 1 0 -0.109855 -2.072028 -1.669968 36 1 0 -1.764805 -2.646803 -1.364773 37 1 0 -0.385494 -3.463410 -0.602788 38 1 0 -1.011306 1.229687 -1.350450 39 1 0 -2.700297 0.009887 -2.562137 40 1 0 -5.980349 -1.217494 0.943272 41 1 0 -5.107044 -0.333063 -3.168518 42 1 0 -3.647023 1.993269 2.319041 43 1 0 3.081731 -1.154283 3.233483 44 1 0 -3.091930 4.364697 -1.060452 45 1 0 5.129079 -1.035861 2.247604 46 1 0 3.099822 -0.057847 -1.406938 47 1 0 7.281001 -0.385031 1.238805 48 1 0 5.272573 0.587299 -2.434872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725998 4.679024 0.000000 4 O 4.540702 4.239916 6.293987 0.000000 5 N 4.970713 3.352705 6.050800 2.988046 0.000000 6 N 2.561569 5.333513 8.680316 3.081087 4.858757 7 N 5.886851 4.478658 6.308373 2.866062 1.348703 8 N 7.036975 4.488860 5.889301 4.818879 2.187096 9 N 9.348564 12.826925 15.730905 9.492514 11.207185 10 C 3.803962 2.866191 5.660496 1.405802 2.463545 11 C 2.836441 3.124653 6.347931 2.385806 3.818241 12 C 3.567371 2.871799 6.371916 2.404983 1.449933 13 C 4.983810 2.364455 4.128718 2.416087 2.828511 14 C 3.955595 4.166415 6.375284 2.802736 5.006690 15 C 1.746355 4.157864 7.814802 2.986792 4.301428 16 C 5.213865 1.352760 3.584477 3.725007 3.277925 17 C 6.213853 3.612619 3.610218 2.753720 3.643216 18 C 2.536360 6.247265 9.937058 4.327630 5.674416 19 C 6.522560 2.337691 2.341945 4.861528 4.316163 20 C 7.364255 4.107702 2.351698 4.143024 4.602750 21 C 5.811149 3.371246 5.781102 4.225919 1.342586 22 C 1.716544 5.995246 10.118204 5.053694 5.815423 23 C 7.468893 3.589610 1.338842 4.991854 4.858373 24 C 3.982972 7.626126 11.091682 5.127022 6.670560 25 C 7.006186 4.984615 6.182028 4.081625 2.085744 26 C 4.703888 8.717971 12.396456 6.498107 7.815733 27 C 4.970804 8.037033 11.017753 4.840176 6.750977 28 C 6.078690 9.990631 13.497236 7.423539 8.854106 29 C 6.288979 9.400556 12.238042 6.019604 7.926988 30 C 6.759041 10.296763 13.425181 7.217794 8.903235 31 C 8.193338 11.694984 14.690511 8.455077 10.162274 32 H 2.792828 2.400566 6.054757 3.302508 4.046591 33 H 3.272728 3.866331 7.412062 2.532304 2.078990 34 H 3.202512 2.278896 6.433483 3.348323 2.061013 35 H 4.394518 4.990917 6.926849 2.494252 5.183399 36 H 4.823688 3.993369 5.444791 3.097660 5.134566 37 H 3.897741 4.704088 7.068898 3.827248 5.915907 38 H 5.159532 4.537549 6.334252 0.973320 2.545757 39 H 6.413496 4.488413 4.495865 2.344382 3.920346 40 H 6.938325 2.580921 2.606895 5.831412 4.982450 41 H 8.317813 5.190555 2.588559 4.773379 5.436445 42 H 5.663635 2.948875 5.835272 4.871974 2.129250 43 H 2.453449 6.800071 11.076526 6.085741 6.612044 44 H 7.964301 5.984466 6.601538 4.685584 3.126338 45 H 4.431238 8.694125 12.634213 6.992456 8.053111 46 H 4.896688 7.408984 10.089019 3.905271 6.074356 47 H 6.782671 10.854978 14.494886 8.465721 9.770466 48 H 7.114457 9.877175 12.357469 6.183201 8.238244 6 7 8 9 10 6 N 0.000000 7 N 5.213014 0.000000 8 N 7.033645 2.254750 0.000000 9 N 7.611932 10.915030 12.999570 0.000000 10 C 3.206876 2.970234 4.412208 10.356028 0.000000 11 C 2.485937 4.469583 5.834612 10.039347 1.555972 12 C 3.570965 2.425989 3.601392 10.420252 1.547642 13 C 4.644539 3.296830 4.152692 11.784443 1.531779 14 C 2.988903 5.398868 6.897970 10.052155 2.545247 15 C 1.294837 4.943178 6.469114 8.866296 2.533184 16 C 5.509673 4.078865 4.236195 12.895683 2.562384 17 C 5.449969 3.631913 4.538945 12.152998 2.550188 18 C 1.380146 6.083387 7.830940 6.863179 4.398808 19 C 6.836024 4.971729 4.698932 14.188369 3.855027 20 C 6.787096 4.600594 4.975239 13.505604 3.841294 21 C 6.083255 2.198704 1.321113 12.468744 3.526662 22 C 2.314810 6.483274 7.928782 7.765431 4.756482 23 C 7.360227 5.165086 5.029889 14.439208 4.321658 24 C 2.458582 6.850392 8.760819 5.388366 5.516175 25 C 6.519618 1.322211 1.355001 12.063568 4.072531 26 C 3.738131 8.050569 9.872748 4.831490 6.807074 27 C 2.836722 6.661479 8.755203 4.834419 5.569677 28 C 4.875250 8.935479 10.846535 3.508631 7.909171 29 C 4.220997 7.702979 9.836988 3.510696 6.868979 30 C 5.067927 8.779898 10.830033 2.596128 7.935761 31 C 6.472267 9.935655 12.011085 1.157693 9.264835 32 H 3.327988 4.937065 5.916052 10.937981 2.141586 33 H 3.008464 2.718532 4.206165 9.440990 2.157512 34 H 3.970268 3.301659 3.915422 11.023435 2.200256 35 H 2.739542 5.327527 7.091276 9.251119 2.806109 36 H 4.027291 5.484965 6.791276 11.008422 2.765077 37 H 3.217715 6.406603 7.851171 10.085485 3.493784 38 H 3.787310 2.055986 4.156648 9.706705 1.936222 39 H 5.211060 3.592979 4.925107 11.439162 2.720076 40 H 7.578507 5.772219 5.175250 15.037591 4.716122 41 H 7.525460 5.219537 5.625342 13.909759 4.717131 42 H 6.380238 3.225977 2.153127 13.024828 3.915773 43 H 3.357114 7.312641 8.653671 7.729477 5.767030 44 H 7.255858 2.101734 2.149595 12.312927 4.911033 45 H 4.091251 8.449658 10.113223 5.636341 7.096404 46 H 2.460335 5.891853 8.049289 5.655991 4.780346 47 H 5.841314 9.895366 11.743795 3.485312 8.892945 48 H 4.856565 7.845643 10.043687 3.488452 7.200767 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899843 3.067484 0.000000 15 C 1.507032 2.880909 3.858388 2.488150 0.000000 16 C 3.170794 3.063853 1.393164 3.861011 4.489589 17 C 3.542060 3.664401 1.395382 3.579574 4.885489 18 C 3.669599 4.402610 5.874945 4.267589 2.215948 19 C 4.442734 4.372972 2.449243 4.874263 5.824133 20 C 4.716672 4.819872 2.436325 4.643614 6.140351 21 C 4.798552 2.529156 3.432001 6.005997 5.385179 22 C 3.914222 4.490112 6.155122 4.777223 2.434981 23 C 5.055260 5.077690 2.789881 5.174569 6.508720 24 C 4.936171 5.543181 7.011893 5.306604 3.583483 25 C 5.598203 3.471860 4.012541 6.514083 6.175616 26 C 6.157467 6.692678 8.310445 6.564368 4.720327 27 C 5.214985 5.784374 7.011211 5.352995 4.121099 28 C 7.350323 7.827013 9.413128 7.635991 5.970101 29 C 6.577802 7.063624 8.284032 6.618803 5.506835 30 C 7.530642 7.988488 9.401565 7.659500 6.298417 31 C 8.914320 9.324813 10.709412 8.971029 7.718789 32 H 1.095429 2.815029 2.635605 2.162007 2.117997 33 H 2.858087 1.092910 3.454346 4.178866 2.634322 34 H 2.720604 1.090055 2.898660 4.204882 3.016953 35 H 2.157481 4.159946 3.523226 1.090374 2.728723 36 H 2.170180 4.240167 2.699060 1.092432 3.442347 37 H 2.162926 4.697371 4.014275 1.092066 2.724397 38 H 3.225214 2.442730 2.695302 3.756875 3.746364 39 H 3.722617 3.918784 2.131554 3.558793 4.902933 40 H 5.163317 5.044051 3.425831 5.671127 6.474743 41 H 5.596474 5.740624 3.423493 5.335356 6.995435 42 H 4.941298 2.862468 3.749843 6.234146 5.516853 43 H 4.949644 5.348143 7.151088 5.826763 3.494798 44 H 6.458198 4.454804 4.800437 7.240782 7.035364 45 H 6.334851 6.870361 8.579513 6.860316 4.840779 46 H 4.564530 5.169274 6.155758 4.606545 3.715702 47 H 8.289920 8.738943 10.402925 8.606429 6.867299 48 H 7.048043 7.497523 8.533761 6.958015 6.144062 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625043 6.766194 0.000000 19 C 1.383686 2.788941 7.982966 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395260 4.195121 6.845470 4.125605 4.815636 22 C 6.639807 7.243176 1.368151 7.994420 8.515096 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899681 7.743323 1.475005 9.248442 9.114734 25 C 4.528080 4.168423 7.366834 5.127898 4.802059 26 C 9.115700 9.104476 2.508688 10.478124 10.471445 27 C 8.083089 7.509233 2.482378 9.381949 8.883228 28 C 10.309363 10.096709 3.779166 11.663750 11.475743 29 C 9.405355 8.679563 3.761820 10.686186 10.041442 30 C 10.439407 9.907362 4.267074 11.758585 11.281670 31 C 11.792801 11.132532 5.705492 13.096798 12.495898 32 H 2.764081 3.831342 4.316129 3.979550 4.794499 33 H 4.122071 4.472015 3.632995 5.449173 5.724040 34 H 2.942728 4.213624 4.649259 4.232331 5.214203 35 H 4.573041 3.784637 4.058822 5.593239 4.949819 36 H 3.411237 2.946150 5.332220 4.186750 3.798877 37 H 4.591615 4.581291 4.295053 5.548307 5.534799 38 H 3.968102 2.869795 4.905268 5.021223 4.183398 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325593 4.698781 7.067319 3.990310 5.210482 43 H 7.553863 8.277743 2.212284 8.899485 9.537674 44 H 5.402889 4.689224 8.110818 5.874918 5.206804 45 H 9.241418 9.497641 2.735823 10.606272 10.838647 46 H 7.310420 6.540994 2.668079 8.565044 7.904688 47 H 11.247495 11.131467 4.656822 12.610465 12.508945 48 H 9.743497 8.762307 4.632232 10.969241 10.090130 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762090 8.816987 0.000000 24 C 7.901839 2.538141 9.764023 0.000000 25 C 2.088854 7.688332 5.225824 8.135766 0.000000 26 C 8.987592 3.027545 11.067956 1.400712 9.302522 27 C 8.057283 3.765490 9.706736 1.400391 7.941378 28 C 10.057357 4.409037 12.169326 2.421374 10.168743 29 C 9.233043 4.947569 10.940976 2.420740 8.936046 30 C 10.168127 5.206448 12.112113 2.792239 10.002121 31 C 11.427095 6.620818 13.389045 4.230674 11.116494 32 H 4.774399 4.233342 4.826710 5.696609 5.926570 33 H 3.249128 3.803888 6.104294 4.655681 3.886932 34 H 2.645453 4.416701 5.193211 5.935338 4.133627 35 H 6.318064 4.859667 5.718618 4.846710 6.505312 36 H 5.991689 5.799784 4.319042 6.367231 6.458165 37 H 6.878981 4.684606 5.937457 5.333852 7.534817 38 H 3.772108 5.614030 5.071898 5.602330 3.255202 39 H 4.692567 7.214055 3.374032 7.352010 4.258919 40 H 4.573313 8.508901 2.162246 9.975549 5.821606 41 H 5.656057 9.385070 2.140268 9.782906 5.322678 42 H 1.081180 6.835813 4.883526 8.238882 3.149780 43 H 7.533698 1.079755 9.785985 2.942355 8.472286 44 H 3.132770 8.540831 5.760221 8.750966 1.080327 45 H 9.139545 2.733120 11.313741 2.160955 9.676925 46 H 7.408434 4.024985 8.793189 2.144999 7.176681 47 H 10.934814 5.075451 13.165310 3.406412 11.108023 48 H 9.558254 5.889558 11.092595 3.405886 9.034461 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789083 1.386842 2.426596 0.000000 30 C 2.407702 2.408871 1.399791 1.398857 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808090 6.145201 8.076343 7.524003 8.389054 33 H 5.762400 4.920486 6.855328 6.162465 7.026962 34 H 6.969686 6.395057 8.198042 7.714365 8.525841 35 H 6.166466 4.641326 7.104299 5.823508 6.957303 36 H 7.644666 6.332784 8.698427 7.566117 8.664101 37 H 6.465176 5.533046 7.557191 6.773116 7.691355 38 H 6.942714 5.234938 7.799418 6.320856 7.528880 39 H 8.742878 6.938966 9.627165 8.017316 9.304916 40 H 11.146980 10.216031 12.381067 11.547096 12.564303 41 H 11.163826 9.421954 12.094899 10.501544 11.793957 42 H 9.254895 8.557014 10.405121 9.788168 10.647091 43 H 2.921783 4.302942 4.252731 5.302112 5.281063 44 H 9.923877 8.412396 10.688687 9.297110 10.401681 45 H 1.084787 3.403139 2.134881 3.873731 3.386858 46 H 3.392997 1.083763 3.874611 2.150899 3.396677 47 H 2.150285 3.875079 1.084168 3.406764 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798174 0.000000 33 H 8.350938 3.339252 0.000000 34 H 9.903369 2.571709 1.783319 0.000000 35 H 8.205766 3.061775 4.243981 4.689973 0.000000 36 H 9.947354 2.508142 4.738790 4.530842 1.778305 37 H 9.003875 2.491089 4.902686 4.834318 1.775048 38 H 8.707028 4.038077 2.552168 3.501181 3.437445 39 H 10.461379 4.281576 4.512041 4.671555 3.441036 40 H 13.929008 4.518517 6.127574 4.698456 6.482434 41 H 12.944378 5.766880 6.579900 6.222654 5.499232 42 H 11.953236 4.682252 3.641798 2.538198 6.704505 43 H 6.623945 5.170861 4.620514 5.178666 5.922188 44 H 11.427118 6.866353 4.775777 5.185239 7.120092 45 H 4.588469 6.831268 5.977591 6.980112 6.623250 46 H 4.604582 5.578291 4.409533 5.890687 3.798439 47 H 2.671783 8.954821 7.755231 9.041864 8.119831 48 H 2.672732 8.058479 6.644004 8.252443 6.052077 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949068 4.793308 0.000000 39 H 3.060528 4.610982 2.410143 0.000000 40 H 5.014061 6.223892 5.995102 4.955109 0.000000 41 H 4.447185 6.218929 4.745802 2.505543 4.295544 42 H 6.216389 6.996428 4.582055 5.353130 4.200732 43 H 6.845472 5.663100 6.591563 8.269000 9.347211 44 H 7.142479 8.295392 3.773776 4.623073 6.596873 45 H 7.947958 6.665452 7.468804 9.248045 11.187210 46 H 5.510814 4.938821 4.308400 5.914428 9.450808 47 H 9.680951 8.464220 8.835944 10.687817 13.290738 48 H 7.818518 7.195729 6.409039 7.994765 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136513 0.000000 43 H 10.426699 7.484612 0.000000 44 H 5.529338 4.165667 9.327975 0.000000 45 H 11.602005 9.284434 2.275438 10.377585 0.000000 46 H 8.398307 7.975583 4.768229 7.616873 4.293026 47 H 13.148796 11.235877 4.712150 11.638050 2.464147 48 H 10.446136 10.204688 6.321642 9.280231 4.957905 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298268 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891717 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2234091695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2305 2041. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 -0.000002861 -0.000001801 2 9 0.000000088 -0.000002249 -0.000000791 3 9 0.000000085 0.000001141 -0.000001092 4 8 -0.000000211 0.000001375 0.000000413 5 7 -0.000000192 -0.000000831 0.000002551 6 7 -0.000000146 -0.000000458 -0.000001029 7 7 -0.000000258 0.000000149 0.000002935 8 7 -0.000000390 -0.000001614 0.000004218 9 7 -0.000000102 0.000002493 0.000001135 10 6 0.000000142 -0.000000115 -0.000000089 11 6 0.000000212 -0.000000429 -0.000001685 12 6 -0.000000176 -0.000001464 0.000001047 13 6 0.000000039 0.000000238 -0.000000306 14 6 0.000000077 0.000001029 -0.000002797 15 6 -0.000000092 -0.000001041 -0.000001529 16 6 0.000000180 -0.000000934 -0.000000874 17 6 -0.000000071 0.000001884 -0.000000343 18 6 0.000000474 -0.000000982 -0.000000592 19 6 -0.000000185 -0.000000605 -0.000001229 20 6 0.000000077 0.000002141 -0.000000496 21 6 -0.000000342 -0.000001679 0.000003075 22 6 0.000000018 -0.000002637 -0.000001345 23 6 0.000000113 0.000000977 -0.000000640 24 6 0.000000129 -0.000000357 -0.000000430 25 6 0.000000194 0.000000168 0.000004496 26 6 -0.000000087 -0.000001097 -0.000000708 27 6 0.000000061 0.000001403 -0.000000038 28 6 -0.000000119 -0.000000440 -0.000000080 29 6 -0.000000234 0.000002016 0.000000353 30 6 -0.000000030 0.000001121 0.000000345 31 6 0.000000194 0.000002319 0.000000698 32 1 0.000000178 -0.000001368 -0.000002251 33 1 -0.000000128 -0.000001245 0.000001412 34 1 -0.000000069 -0.000002432 0.000000672 35 1 0.000000172 0.000001922 -0.000002334 36 1 0.000000162 0.000001428 -0.000003018 37 1 0.000000266 0.000000664 -0.000003974 38 1 0.000000005 0.000001540 0.000001594 39 1 0.000000006 0.000002768 0.000000105 40 1 0.000000129 -0.000001578 -0.000001294 41 1 0.000000069 0.000003304 -0.000000295 42 1 -0.000000148 -0.000002974 0.000002471 43 1 0.000000099 -0.000003539 -0.000001257 44 1 -0.000000395 0.000000987 0.000005233 45 1 0.000000070 -0.000002347 -0.000001033 46 1 0.000000004 0.000001908 0.000000027 47 1 0.000000074 -0.000000987 -0.000000226 48 1 -0.000000039 0.000003286 0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005233 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000086 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= 8.00D-11 DEPred=-3.26D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.44059971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35111 0.64889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 -0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 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2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 0.00000 2.64346 R50 2.04893 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.001523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570305 2.611267 2 9 0 -3.549742 -0.898636 1.750505 3 9 0 -6.946879 -0.979022 -1.466057 4 8 0 -0.786283 0.289492 -1.237560 5 7 0 -2.181890 2.002418 0.774053 6 7 0 1.563627 -1.046315 0.241176 7 7 0 -1.975595 2.737079 -0.338024 8 7 0 -3.800800 3.472924 0.762458 9 7 0 8.679459 0.813923 -1.719946 10 6 0 -1.504199 -0.187919 -0.127175 11 6 0 -0.870560 -1.549404 0.280146 12 6 0 -1.370797 0.828615 1.032161 13 6 0 -2.977451 -0.400214 -0.488848 14 6 0 -0.778640 -2.495175 -0.919903 15 6 0 0.492556 -1.364309 0.895613 16 6 0 -3.933675 -0.750501 0.461858 17 6 0 -3.426303 -0.253461 -1.801893 18 6 0 2.660455 -0.940690 1.072210 19 6 0 -5.271356 -0.950463 0.169949 20 6 0 -4.760417 -0.446036 -2.148550 21 6 0 -3.280112 2.444252 1.407482 22 6 0 2.403993 -1.186010 2.393528 23 6 0 -5.659033 -0.791063 -1.152015 24 6 0 3.964016 -0.574786 0.486991 25 6 0 -2.969838 3.607839 -0.299300 26 6 0 5.149471 -0.668166 1.227240 27 6 0 4.019615 -0.123530 -0.837537 28 6 0 6.364278 -0.309924 0.664880 29 6 0 5.230607 0.235652 -1.410092 30 6 0 6.406782 0.144755 -0.658326 31 6 0 7.665775 0.515509 -1.247032 32 1 0 -1.528069 -1.981999 1.042055 33 1 0 -0.323304 1.131704 1.105277 34 1 0 -1.695451 0.405578 1.982876 35 1 0 -0.109857 -2.072026 -1.669962 36 1 0 -1.764803 -2.646806 -1.364760 37 1 0 -0.385487 -3.463406 -0.602777 38 1 0 -1.011309 1.229689 -1.350450 39 1 0 -2.700293 0.009875 -2.562139 40 1 0 -5.980349 -1.217497 0.943270 41 1 0 -5.107038 -0.333086 -3.168523 42 1 0 -3.647030 1.993275 2.319041 43 1 0 3.081732 -1.154238 3.233487 44 1 0 -3.091949 4.364692 -1.060463 45 1 0 5.129091 -1.035958 2.247571 46 1 0 3.099816 -0.057759 -1.406912 47 1 0 7.281016 -0.385132 1.238775 48 1 0 5.272570 0.587381 -2.434844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725997 4.679025 0.000000 4 O 4.540694 4.239915 6.293987 0.000000 5 N 4.970700 3.352699 6.050801 2.988047 0.000000 6 N 2.561569 5.333519 8.680316 3.081091 4.858769 7 N 5.886839 4.478651 6.308370 2.866062 1.348703 8 N 7.036961 4.488853 5.889305 4.818881 2.187096 9 N 9.348562 12.826934 15.730910 9.492523 11.207206 10 C 3.803955 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347930 2.385806 3.818242 12 C 3.567359 2.871796 6.371917 2.404983 1.449933 13 C 4.983806 2.364455 4.128718 2.416087 2.828512 14 C 3.955602 4.166416 6.375278 2.802737 5.006690 15 C 1.746355 4.157868 7.814801 2.986790 4.301429 16 C 5.213863 1.352761 3.584477 3.725007 3.277923 17 C 6.213848 3.612619 3.610218 2.753720 3.643220 18 C 2.536360 6.247271 9.937058 4.327631 5.674424 19 C 6.522560 2.337691 2.341945 4.861527 4.316161 20 C 7.364252 4.107702 2.351698 4.143024 4.602753 21 C 5.811136 3.371240 5.781108 4.225922 1.342586 22 C 1.716544 5.995250 10.118204 5.053689 5.815420 23 C 7.468891 3.589610 1.338842 4.991854 4.858374 24 C 3.982972 7.626133 11.091683 5.127026 6.670573 25 C 7.006173 4.984607 6.182028 4.081626 2.085743 26 C 4.703887 8.717983 12.396458 6.498117 7.815770 27 C 4.970802 8.037034 11.017753 4.840172 6.750967 28 C 6.078689 9.990643 13.497239 7.423550 8.854142 29 C 6.288977 9.400558 12.238044 6.019604 7.926983 30 C 6.759039 10.296771 13.425183 7.217801 8.903253 31 C 8.193336 11.694992 14.690515 8.455085 10.162293 32 H 2.792829 2.400570 6.054757 3.302509 4.046590 33 H 3.272715 3.866329 7.412063 2.532303 2.078990 34 H 3.202501 2.278895 6.433486 3.348323 2.061013 35 H 4.394525 4.990917 6.926839 2.494251 5.183399 36 H 4.823693 3.993368 5.444784 3.097665 5.134567 37 H 3.897752 4.704093 7.068894 3.827248 5.915907 38 H 5.159521 4.537547 6.334253 0.973320 2.545758 39 H 6.413491 4.488413 4.495865 2.344382 3.920351 40 H 6.938326 2.580921 2.606896 5.831411 4.982447 41 H 8.317809 5.190555 2.588559 4.773379 5.436449 42 H 5.663622 2.948871 5.835282 4.871976 2.129250 43 H 2.453450 6.800074 11.076526 6.085734 6.612035 44 H 7.964288 5.984457 6.601535 4.685586 3.126338 45 H 4.431238 8.694140 12.634212 6.992468 8.053163 46 H 4.896686 7.408979 10.089019 3.905257 6.074320 47 H 6.782670 10.854993 14.494889 8.465735 9.770515 48 H 7.114455 9.877175 12.357471 6.183197 8.238224 6 7 8 9 10 6 N 0.000000 7 N 5.213026 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611934 10.915054 12.999595 0.000000 10 C 3.206881 2.970233 4.412209 10.356037 0.000000 11 C 2.485937 4.469583 5.834613 10.039349 1.555972 12 C 3.570976 2.425989 3.601391 10.420267 1.547642 13 C 4.644542 3.296827 4.152694 11.784450 1.531779 14 C 2.988899 5.398867 6.897970 10.052156 2.545247 15 C 1.294836 4.943179 6.469116 8.866297 2.533184 16 C 5.509677 4.078860 4.236193 12.895690 2.562384 17 C 5.449969 3.631913 4.538951 12.153004 2.550188 18 C 1.380146 6.083396 7.830948 6.863178 4.398810 19 C 6.836027 4.971724 4.698931 14.188376 3.855027 20 C 6.787096 4.600593 4.975246 13.505609 3.841294 21 C 6.083266 2.198704 1.321112 12.468765 3.526664 22 C 2.314810 6.483271 7.928778 7.765428 4.756479 23 C 7.360228 5.165083 5.029893 14.439213 4.321658 24 C 2.458583 6.850407 8.760833 5.388365 5.516180 25 C 6.519630 1.322211 1.355001 12.063595 4.072531 26 C 3.738127 8.050609 9.872791 4.831490 6.807085 27 C 2.836729 6.661467 8.755190 4.834419 5.569675 28 C 4.875247 8.935520 10.846578 3.508631 7.909182 29 C 4.221003 7.702974 9.836981 3.510696 6.868980 30 C 5.067928 8.779919 10.830053 2.596129 7.935768 31 C 6.472269 9.935678 12.011107 1.157693 9.264843 32 H 3.327987 4.937064 5.916051 10.937982 2.141586 33 H 3.008479 2.718532 4.206164 9.441006 2.157512 34 H 3.970278 3.301659 3.915421 11.023448 2.200257 35 H 2.739541 5.327525 7.091275 9.251123 2.806108 36 H 4.027289 5.484965 6.791276 11.008425 2.765078 37 H 3.217706 6.406602 7.851171 10.085478 3.493784 38 H 3.787316 2.055986 4.156650 9.706718 1.936222 39 H 5.211059 3.592982 4.925116 11.439167 2.720076 40 H 7.578510 5.772213 5.175246 15.037598 4.716122 41 H 7.525458 5.219538 5.625352 13.909763 4.717131 42 H 6.380249 3.225978 2.153127 13.024846 3.915776 43 H 3.357114 7.312632 8.653661 7.729470 5.767025 44 H 7.255870 2.101734 2.149595 12.312958 4.911033 45 H 4.091242 8.449714 10.113285 5.636343 7.096416 46 H 2.460348 5.891812 8.049248 5.655991 4.780337 47 H 5.841310 9.895421 11.743855 3.485312 8.892959 48 H 4.856573 7.845620 10.043661 3.488452 7.200765 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507032 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861009 4.489591 17 C 3.542059 3.664403 1.395382 3.579568 4.885487 18 C 3.669599 4.402617 5.874946 4.267588 2.215948 19 C 4.442734 4.372972 2.449243 4.874260 5.824135 20 C 4.716670 4.819873 2.436325 4.643608 6.140349 21 C 4.798553 2.529156 3.432005 6.005998 5.385180 22 C 3.914222 4.490109 6.155120 4.777227 2.434981 23 C 5.055259 5.077691 2.789881 5.174563 6.508720 24 C 4.936171 5.543192 7.011897 5.306603 3.583483 25 C 5.598204 3.471859 4.012540 6.514083 6.175618 26 C 6.157462 6.692706 8.310452 6.564350 4.720323 27 C 5.214992 5.784367 7.011210 5.353012 4.121103 28 C 7.350320 7.827040 9.413136 7.635976 5.970099 29 C 6.577808 7.063621 8.284034 6.618818 5.506839 30 C 7.530644 7.988501 9.401571 7.659500 6.298418 31 C 8.914322 9.324827 10.709418 8.971030 7.718789 32 H 1.095429 2.815028 2.635605 2.162007 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634325 34 H 2.720605 1.090055 2.898662 4.204882 3.016955 35 H 2.157481 4.159947 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162926 4.697371 4.014274 1.092066 2.724397 38 H 3.225214 2.442729 2.695302 3.756876 3.746363 39 H 3.722614 3.918786 2.131554 3.558787 4.902929 40 H 5.163317 5.044050 3.425831 5.671124 6.474745 41 H 5.596472 5.740626 3.423493 5.335349 6.995432 42 H 4.941300 2.862469 3.749849 6.234147 5.516855 43 H 4.949645 5.348136 7.151085 5.826769 3.494798 44 H 6.458198 4.454804 4.800435 7.240782 7.035365 45 H 6.334840 6.870401 8.579521 6.860284 4.840771 46 H 4.564543 5.169247 6.155752 4.606582 3.715709 47 H 8.289915 8.738979 10.402935 8.606407 6.867295 48 H 7.048053 7.497509 8.533761 6.958041 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395260 4.195129 6.845478 4.125606 4.815644 22 C 6.639808 7.243174 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899685 7.743323 1.475005 9.248446 9.114734 25 C 4.528076 4.168427 7.366842 5.127894 4.802063 26 C 9.115708 9.104479 2.508687 10.478130 10.471446 27 C 8.083090 7.509232 2.482378 9.381951 8.883228 28 C 10.309372 10.096714 3.779165 11.663757 11.475746 29 C 9.405357 8.679564 3.761819 10.686188 10.041443 30 C 10.439413 9.907365 4.267073 11.758590 11.281673 31 C 11.792808 11.132537 5.705491 13.096804 12.495902 32 H 2.764083 3.831342 4.316128 3.979552 4.794499 33 H 4.122070 4.472016 3.633005 5.449173 5.724040 34 H 2.942730 4.213627 4.649265 4.232334 5.214206 35 H 4.573037 3.784627 4.058824 5.593233 4.949808 36 H 3.411233 2.946145 5.332220 4.186744 3.798871 37 H 4.591616 4.581287 4.295048 5.548306 5.534794 38 H 3.968102 2.869797 4.905270 5.021223 4.183400 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325597 4.698790 7.067326 3.990316 5.210493 43 H 7.553864 8.277739 2.212283 8.899487 9.537671 44 H 5.402884 4.689226 8.110827 5.874912 5.206805 45 H 9.241428 9.497644 2.735821 10.606278 10.838647 46 H 7.310416 6.540990 2.668080 8.565042 7.904686 47 H 11.247506 11.131473 4.656821 12.610474 12.508949 48 H 9.743498 8.762308 4.632232 10.969243 10.090131 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762095 8.816986 0.000000 24 C 7.901853 2.538139 9.764025 0.000000 25 C 2.088854 7.688328 5.225824 8.135781 0.000000 26 C 8.987630 3.027547 11.067959 1.400712 9.302566 27 C 8.057271 3.765485 9.706736 1.400391 7.941365 28 C 10.057395 4.409036 12.169330 2.421374 10.168787 29 C 9.233036 4.947564 10.940978 2.420740 8.936039 30 C 10.168144 5.206445 12.112117 2.792238 10.002142 31 C 11.427114 6.620815 13.389050 4.230673 11.116518 32 H 4.774399 4.233343 4.826710 5.696608 5.926570 33 H 3.249126 3.803885 6.104294 4.655695 3.886931 34 H 2.645452 4.416700 5.193214 5.935348 4.133626 35 H 6.318064 4.859673 5.718609 4.846712 6.505311 36 H 5.991691 5.799786 4.319035 6.367230 6.458166 37 H 6.878983 4.684611 5.937454 5.333845 7.534817 38 H 3.772110 5.614024 5.071899 5.602336 3.255204 39 H 4.692576 7.214050 3.374032 7.352009 4.258925 40 H 4.573312 8.508903 2.162246 9.975553 5.821600 41 H 5.656067 9.385067 2.140268 9.782904 5.322684 42 H 1.081180 6.835809 4.883536 8.238893 3.149780 43 H 7.533689 1.079755 9.785984 2.942352 8.472276 44 H 3.132769 8.540827 5.760218 8.750982 1.080327 45 H 9.139601 2.733126 11.313743 2.160954 9.676986 46 H 7.408397 4.024980 8.793188 2.144999 7.176637 47 H 10.934866 5.075452 13.165315 3.406412 11.108083 48 H 9.558232 5.889552 11.092597 3.405886 9.034435 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808083 6.145208 8.076338 7.524008 8.389055 33 H 5.762436 4.920476 6.855362 6.162460 7.026977 34 H 6.969711 6.395050 8.198066 7.714362 8.525852 35 H 6.166452 4.641348 7.104288 5.823526 6.957306 36 H 7.644650 6.332802 8.698415 7.566134 8.664102 37 H 6.465145 5.533065 7.557164 6.773131 7.691348 38 H 6.942733 5.234928 7.799438 6.320852 7.528890 39 H 8.742879 6.938964 9.627168 8.017316 9.304919 40 H 11.146986 10.216033 12.381074 11.547098 12.564309 41 H 11.163825 9.421953 12.094900 10.501544 11.793959 42 H 9.254930 8.557003 10.405155 9.788161 10.647106 43 H 2.921788 4.302932 4.252730 5.302102 5.281056 44 H 9.923923 8.412382 10.688735 9.297104 10.401705 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350954 3.339252 0.000000 34 H 9.903381 2.571709 1.783319 0.000000 35 H 8.205770 3.061775 4.243984 4.689974 0.000000 36 H 9.947357 2.508141 4.738792 4.530842 1.778305 37 H 9.003869 2.491090 4.902688 4.834319 1.775048 38 H 8.707039 4.038077 2.552165 3.501181 3.437444 39 H 10.461383 4.281575 4.512042 4.671557 3.441024 40 H 13.929014 4.518519 6.127574 4.698457 6.482429 41 H 12.944381 5.766880 6.579901 6.222657 5.499219 42 H 11.953251 4.682253 3.641797 2.538197 6.704506 43 H 6.623938 5.170863 4.620505 5.178661 5.922195 44 H 11.427145 6.866352 4.775776 5.185238 7.120091 45 H 4.588470 6.831255 5.977642 6.980148 6.623223 46 H 4.604582 5.578303 4.409497 5.890665 3.798482 47 H 2.671783 8.954813 7.755275 9.041896 8.119813 48 H 2.672732 8.058488 6.643986 8.252431 6.052107 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060525 4.610976 2.410147 0.000000 40 H 5.014056 6.223893 5.995101 4.955109 0.000000 41 H 4.447178 6.218922 4.745804 2.505543 4.295544 42 H 6.216391 6.996430 4.582057 5.353139 4.200735 43 H 6.845476 5.663108 6.591552 8.268993 9.347214 44 H 7.142480 8.295391 3.773778 4.623079 6.596865 45 H 7.947928 6.665401 7.468830 9.248045 11.187217 46 H 5.510850 4.938866 4.308371 5.914423 9.450807 47 H 9.680931 8.464181 8.835971 10.687821 13.290748 48 H 7.818546 7.195759 6.409025 7.994765 11.886859 41 42 43 44 45 41 H 0.000000 42 H 6.136525 0.000000 43 H 10.426695 7.484603 0.000000 44 H 5.529342 4.165667 9.327965 0.000000 45 H 11.602002 9.284485 2.275456 10.377649 0.000000 46 H 8.398305 7.975550 4.768217 7.616827 4.293026 47 H 13.148797 11.235924 4.712154 11.638116 2.464148 48 H 10.446138 10.204667 6.321629 9.280204 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231894591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3439 3144. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2291 2153. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002983 -0.000001750 2 9 0.000000037 -0.000002308 -0.000000952 3 9 0.000000045 0.000001163 -0.000001081 4 8 -0.000000065 0.000001382 0.000000447 5 7 -0.000000104 -0.000001062 0.000002528 6 7 -0.000000036 -0.000000234 -0.000001162 7 7 -0.000000249 0.000000186 0.000003256 8 7 -0.000000290 -0.000001200 0.000004131 9 7 -0.000000100 0.000002635 0.000001158 10 6 0.000000000 -0.000000041 -0.000000071 11 6 0.000000148 -0.000000421 -0.000001698 12 6 -0.000000160 -0.000001367 0.000001053 13 6 0.000000008 0.000000336 -0.000000396 14 6 0.000000187 0.000001001 -0.000002787 15 6 0.000000095 -0.000001037 -0.000001468 16 6 0.000000077 -0.000000864 -0.000000766 17 6 0.000000035 0.000001854 -0.000000178 18 6 0.000000080 -0.000001085 -0.000000902 19 6 0.000000022 -0.000000613 -0.000001056 20 6 0.000000027 0.000002140 -0.000000435 21 6 -0.000000178 -0.000001923 0.000002938 22 6 0.000000037 -0.000002672 -0.000001156 23 6 0.000000118 0.000000925 -0.000000809 24 6 0.000000073 -0.000000283 -0.000000515 25 6 -0.000000256 0.000000151 0.000004375 26 6 0.000000062 -0.000001098 -0.000000604 27 6 -0.000000033 0.000001275 -0.000000007 28 6 -0.000000014 -0.000000344 -0.000000188 29 6 0.000000005 0.000002038 0.000000408 30 6 -0.000000031 0.000001220 0.000000374 31 6 0.000000075 0.000002020 0.000000711 32 1 0.000000148 -0.000001360 -0.000002225 33 1 -0.000000077 -0.000001312 0.000001434 34 1 -0.000000042 -0.000002474 0.000000606 35 1 0.000000157 0.000001926 -0.000002313 36 1 0.000000192 0.000001448 -0.000002988 37 1 0.000000254 0.000000672 -0.000003950 38 1 -0.000000065 0.000001496 0.000001571 39 1 0.000000003 0.000002769 0.000000115 40 1 0.000000085 -0.000001573 -0.000001334 41 1 0.000000044 0.000003309 -0.000000299 42 1 -0.000000163 -0.000002994 0.000002448 43 1 0.000000053 -0.000003568 -0.000001227 44 1 -0.000000333 0.000000990 0.000005229 45 1 0.000000051 -0.000002274 -0.000001072 46 1 -0.000000022 0.000001858 0.000000055 47 1 0.000000019 -0.000000933 -0.000000275 48 1 -0.000000041 0.000003229 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005229 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000020 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= -9.55D-11 DEPred=-6.00D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.70901074D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 -0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D87 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D88 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D89 -2.95290 0.00000 0.00000 0.00002 0.00002 -2.95288 D90 0.18903 0.00000 0.00000 0.00002 0.00002 0.18905 D91 0.19835 0.00000 0.00000 0.00002 0.00002 0.19837 D92 -2.94290 0.00000 0.00000 0.00002 0.00002 -2.94288 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 0.00000 0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13405 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.215911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570290 2.611268 2 9 0 -3.549743 -0.898629 1.750506 3 9 0 -6.946877 -0.979034 -1.466059 4 8 0 -0.786285 0.289494 -1.237561 5 7 0 -2.181895 2.002420 0.774052 6 7 0 1.563629 -1.046314 0.241176 7 7 0 -1.975604 2.737079 -0.338027 8 7 0 -3.800804 3.472925 0.762461 9 7 0 8.679465 0.813913 -1.719944 10 6 0 -1.504200 -0.187917 -0.127175 11 6 0 -0.870559 -1.549401 0.280146 12 6 0 -1.370799 0.828618 1.032160 13 6 0 -2.977451 -0.400215 -0.488849 14 6 0 -0.778639 -2.495172 -0.919902 15 6 0 0.492557 -1.364304 0.895613 16 6 0 -3.933675 -0.750499 0.461858 17 6 0 -3.426303 -0.253467 -1.801894 18 6 0 2.660455 -0.940686 1.072210 19 6 0 -5.271357 -0.950464 0.169948 20 6 0 -4.760416 -0.446046 -2.148552 21 6 0 -3.280113 2.444255 1.407485 22 6 0 2.403993 -1.185998 2.393529 23 6 0 -5.659032 -0.791071 -1.152016 24 6 0 3.964018 -0.574785 0.486990 25 6 0 -2.969847 3.607839 -0.299300 26 6 0 5.149475 -0.668184 1.227234 27 6 0 4.019616 -0.123514 -0.837532 28 6 0 6.364282 -0.309945 0.664875 29 6 0 5.230608 0.235666 -1.410087 30 6 0 6.406785 0.144750 -0.658325 31 6 0 7.665780 0.515501 -1.247030 32 1 0 -1.528068 -1.981997 1.042056 33 1 0 -0.323306 1.131709 1.105275 34 1 0 -1.695451 0.405582 1.982876 35 1 0 -0.109857 -2.072022 -1.669963 36 1 0 -1.764802 -2.646806 -1.364759 37 1 0 -0.385484 -3.463402 -0.602777 38 1 0 -1.011312 1.229691 -1.350451 39 1 0 -2.700293 0.009867 -2.562141 40 1 0 -5.980349 -1.217498 0.943270 41 1 0 -5.107036 -0.333101 -3.168526 42 1 0 -3.647027 1.993280 2.319047 43 1 0 3.081731 -1.154220 3.233488 44 1 0 -3.091961 4.364690 -1.060464 45 1 0 5.129094 -1.035990 2.247561 46 1 0 3.099816 -0.057730 -1.406903 47 1 0 7.281022 -0.385168 1.238766 48 1 0 5.272571 0.587406 -2.434835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540691 4.239915 6.293987 0.000000 5 N 4.970693 3.352694 6.050804 2.988047 0.000000 6 N 2.561569 5.333522 8.680316 3.081094 4.858774 7 N 5.886834 4.478644 6.308368 2.866062 1.348703 8 N 7.036953 4.488847 5.889314 4.818884 2.187096 9 N 9.348562 12.826938 15.730915 9.492530 11.207216 10 C 3.803952 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124659 6.347928 2.385806 3.818243 12 C 3.567353 2.871794 6.371918 2.404983 1.449933 13 C 4.983803 2.364455 4.128718 2.416087 2.828513 14 C 3.955604 4.166420 6.375275 2.802737 5.006690 15 C 1.746355 4.157870 7.814800 2.986790 4.301430 16 C 5.213862 1.352761 3.584477 3.725007 3.277921 17 C 6.213845 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247273 9.937058 4.327632 5.674427 19 C 6.522558 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143023 4.602757 21 C 5.811127 3.371236 5.781117 4.225924 1.342586 22 C 1.716544 5.995251 10.118203 5.053688 5.815418 23 C 7.468889 3.589610 1.338842 4.991854 4.858376 24 C 3.982972 7.626136 11.091683 5.127029 6.670579 25 C 7.006167 4.984600 6.182031 4.081628 2.085743 26 C 4.703887 8.717988 12.396458 6.498123 7.815784 27 C 4.970802 8.037036 11.017755 4.840174 6.750966 28 C 6.078688 9.990647 13.497241 7.423557 8.854156 29 C 6.288977 9.400561 12.238047 6.019607 7.926985 30 C 6.759039 10.296775 13.425186 7.217806 8.903261 31 C 8.193336 11.694997 14.690519 8.455091 10.162303 32 H 2.792830 2.400575 6.054756 3.302509 4.046590 33 H 3.272710 3.866328 7.412064 2.532302 2.078989 34 H 3.202493 2.278894 6.433489 3.348323 2.061013 35 H 4.394528 4.990919 6.926835 2.494250 5.183399 36 H 4.823695 3.993371 5.444780 3.097666 5.134567 37 H 3.897757 4.704098 7.068892 3.827247 5.915908 38 H 5.159518 4.537545 6.334253 0.973320 2.545759 39 H 6.413487 4.488413 4.495865 2.344383 3.920356 40 H 6.938325 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773378 5.436454 42 H 5.663613 2.948870 5.835296 4.871980 2.129250 43 H 2.453451 6.800074 11.076525 6.085732 6.612031 44 H 7.964282 5.984450 6.601535 4.685587 3.126338 45 H 4.431237 8.694145 12.634212 6.992474 8.053181 46 H 4.896686 7.408980 10.089021 3.905256 6.074311 47 H 6.782670 10.854999 14.494891 8.465743 9.770533 48 H 7.114455 9.877176 12.357475 6.183200 8.238221 6 7 8 9 10 6 N 0.000000 7 N 5.213033 0.000000 8 N 7.033662 2.254750 0.000000 9 N 7.611935 10.915070 12.999607 0.000000 10 C 3.206883 2.970232 4.412211 10.356042 0.000000 11 C 2.485937 4.469583 5.834614 10.039351 1.555972 12 C 3.570980 2.425989 3.601391 10.420273 1.547642 13 C 4.644544 3.296825 4.152698 11.784455 1.531779 14 C 2.988897 5.398866 6.897972 10.052156 2.545247 15 C 1.294836 4.943180 6.469116 8.866298 2.533184 16 C 5.509679 4.078855 4.236193 12.895695 2.562384 17 C 5.449969 3.631913 4.538961 12.153009 2.550188 18 C 1.380146 6.083401 7.830950 6.863178 4.398811 19 C 6.836028 4.971720 4.698933 14.188380 3.855027 20 C 6.787095 4.600593 4.975257 13.505614 3.841294 21 C 6.083271 2.198704 1.321112 12.468774 3.526667 22 C 2.314811 6.483271 7.928774 7.765427 4.756479 23 C 7.360228 5.165081 5.029900 14.439218 4.321658 24 C 2.458583 6.850416 8.760839 5.388365 5.516182 25 C 6.519637 1.322211 1.355001 12.063611 4.072532 26 C 3.738126 8.050628 9.872806 4.831491 6.807089 27 C 2.836731 6.661469 8.755189 4.834419 5.569677 28 C 4.875247 8.935540 10.846594 3.508631 7.909187 29 C 4.221005 7.702979 9.836983 3.510697 6.868983 30 C 5.067929 8.779932 10.830063 2.596129 7.935772 31 C 6.472270 9.935692 12.011118 1.157693 9.264848 32 H 3.327987 4.937063 5.916052 10.937983 2.141586 33 H 3.008484 2.718533 4.206163 9.441013 2.157512 34 H 3.970280 3.301659 3.915421 11.023451 2.200258 35 H 2.739540 5.327524 7.091277 9.251124 2.806107 36 H 4.027288 5.484964 6.791279 11.008426 2.765079 37 H 3.217702 6.406601 7.851173 10.085473 3.493784 38 H 3.787321 2.055986 4.156653 9.706727 1.936222 39 H 5.211058 3.592985 4.925127 11.439172 2.720076 40 H 7.578512 5.772207 5.175246 15.037602 4.716122 41 H 7.525457 5.219539 5.625365 13.909767 4.717131 42 H 6.380252 3.225978 2.153127 13.024851 3.915780 43 H 3.357114 7.312630 8.653654 7.729467 5.767024 44 H 7.255877 2.101734 2.149595 12.312977 4.911033 45 H 4.091239 8.449737 10.113305 5.636343 7.096421 46 H 2.460353 5.891803 8.049238 5.655991 4.780336 47 H 5.841309 9.895445 11.743876 3.485312 8.892965 48 H 4.856576 7.845619 10.043658 3.488452 7.200767 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067479 0.000000 15 C 1.507032 2.880911 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861010 4.489591 17 C 3.542057 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402619 5.874947 4.267588 2.215947 19 C 4.442734 4.372972 2.449243 4.874260 5.824135 20 C 4.716668 4.819875 2.436325 4.643603 6.140347 21 C 4.798555 2.529156 3.432010 6.006001 5.385181 22 C 3.914222 4.490107 6.155120 4.777228 2.434981 23 C 5.055258 5.077692 2.789881 5.174561 6.508719 24 C 4.936171 5.543196 7.011899 5.306602 3.583483 25 C 5.598205 3.471859 4.012541 6.514084 6.175619 26 C 6.157460 6.692716 8.310455 6.564344 4.720322 27 C 5.214994 5.784366 7.011212 5.353017 4.121104 28 C 7.350319 7.827050 9.413140 7.635971 5.970098 29 C 6.577810 7.063621 8.284037 6.618822 5.506840 30 C 7.530645 7.988507 9.401574 7.659500 6.298418 31 C 8.914324 9.324833 10.709423 8.971030 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720605 1.090055 2.898664 4.204883 3.016954 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697372 4.014274 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756876 3.746363 39 H 3.722611 3.918788 2.131554 3.558781 4.902927 40 H 5.163318 5.044050 3.425830 5.671125 6.474746 41 H 5.596469 5.740628 3.423493 5.335343 6.995430 42 H 4.941303 2.862469 3.749856 6.234151 5.516855 43 H 4.949646 5.348132 7.151084 5.826771 3.494799 44 H 6.458199 4.454804 4.800435 7.240783 7.035367 45 H 6.334836 6.870414 8.579524 6.860273 4.840768 46 H 4.564547 5.169240 6.155753 4.606594 3.715713 47 H 8.289913 8.738992 10.402939 8.606399 6.867294 48 H 7.048057 7.497507 8.533764 6.958050 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395262 4.195138 6.845479 4.125611 4.815655 22 C 6.639808 7.243172 1.368150 7.994421 8.515092 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899687 7.743325 1.475005 9.248448 9.114735 25 C 4.528073 4.168432 7.366846 5.127892 4.802068 26 C 9.115711 9.104481 2.508686 10.478132 10.471447 27 C 8.083092 7.509234 2.482379 9.381953 8.883229 28 C 10.309376 10.096717 3.779165 11.663760 11.475748 29 C 9.405360 8.679567 3.761820 10.686191 10.041446 30 C 10.439416 9.907369 4.267073 11.758594 11.281676 31 C 11.792812 11.132542 5.705491 13.096808 12.495906 32 H 2.764085 3.831340 4.316128 3.979553 4.794497 33 H 4.122070 4.472017 3.633008 5.449173 5.724041 34 H 2.942731 4.213630 4.649265 4.232336 5.214209 35 H 4.573037 3.784622 4.058825 5.593232 4.949803 36 H 3.411234 2.946141 5.332219 4.186744 3.798866 37 H 4.591618 4.581283 4.295046 5.548307 5.534790 38 H 3.968101 2.869798 4.905273 5.021222 4.183401 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325604 4.698802 7.067326 3.990326 5.210507 43 H 7.553863 8.277737 2.212283 8.899486 9.537669 44 H 5.402879 4.689230 8.110833 5.874908 5.206809 45 H 9.241431 9.497645 2.735820 10.606280 10.838647 46 H 7.310417 6.540991 2.668080 8.565043 7.904687 47 H 11.247510 11.131476 4.656821 12.610477 12.508951 48 H 9.743500 8.762311 4.632233 10.969246 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816163 0.000000 23 C 4.762104 8.816985 0.000000 24 C 7.901857 2.538139 9.764026 0.000000 25 C 2.088854 7.688326 5.225826 8.135790 0.000000 26 C 8.987642 3.027548 11.067960 1.400712 9.302584 27 C 8.057269 3.765484 9.706738 1.400392 7.941366 28 C 10.057407 4.409036 12.169333 2.421374 10.168807 29 C 9.233036 4.947563 10.940981 2.420740 8.936043 30 C 10.168151 5.206444 12.112120 2.792238 10.002156 31 C 11.427122 6.620814 13.389054 4.230673 11.116533 32 H 4.774401 4.233343 4.826709 5.696608 5.926570 33 H 3.249125 3.803883 6.104295 4.655700 3.886930 34 H 2.645452 4.416696 5.193217 5.935350 4.133626 35 H 6.318066 4.859675 5.718605 4.846712 6.505312 36 H 5.991694 5.799788 4.319032 6.367230 6.458167 37 H 6.878985 4.684612 5.937452 5.333841 7.534818 38 H 3.772113 5.614023 5.071899 5.602342 3.255206 39 H 4.692586 7.214048 3.374032 7.352010 4.258934 40 H 4.573314 8.508903 2.162246 9.975555 5.821596 41 H 5.656079 9.385065 2.140269 9.782905 5.322692 42 H 1.081180 6.835803 4.883549 8.238895 3.149780 43 H 7.533682 1.079755 9.785983 2.942351 8.472272 44 H 3.132769 8.540827 5.760218 8.750993 1.080327 45 H 9.139617 2.733128 11.313743 2.160954 9.677009 46 H 7.408387 4.024978 8.793189 2.145000 7.176628 47 H 10.934883 5.075453 13.165318 3.406412 11.108108 48 H 9.558228 5.889551 11.092600 3.405887 9.034433 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808081 6.145210 8.076336 7.524010 8.389055 33 H 5.762449 4.920473 6.855374 6.162459 7.026984 34 H 6.969718 6.395048 8.198073 7.714361 8.525855 35 H 6.166448 4.641354 7.104284 5.823532 6.957307 36 H 7.644645 6.332808 8.698410 7.566139 8.664103 37 H 6.465133 5.533070 7.557153 6.773134 7.691344 38 H 6.942743 5.234930 7.799449 6.320856 7.528898 39 H 8.742881 6.938965 9.627171 8.017319 9.304922 40 H 11.146989 10.216035 12.381077 11.547101 12.564312 41 H 11.163825 9.421955 12.094901 10.501547 11.793962 42 H 9.254939 8.556999 10.405164 9.788159 10.647110 43 H 2.921789 4.302928 4.252730 5.302098 5.281053 44 H 9.923944 8.412385 10.688758 9.297110 10.401721 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350961 3.339254 0.000000 34 H 9.903384 2.571710 1.783319 0.000000 35 H 8.205771 3.061775 4.243983 4.689974 0.000000 36 H 9.947358 2.508141 4.738792 4.530843 1.778305 37 H 9.003864 2.491091 4.902688 4.834320 1.775048 38 H 8.707048 4.038077 2.552164 3.501181 3.437443 39 H 10.461388 4.281573 4.512043 4.671560 3.441017 40 H 13.929018 4.518520 6.127574 4.698459 6.482428 41 H 12.944385 5.766877 6.579902 6.222661 5.499212 42 H 11.953256 4.682255 3.641795 2.538197 6.704509 43 H 6.623936 5.170864 4.620502 5.178656 5.922198 44 H 11.427163 6.866352 4.775776 5.185238 7.120091 45 H 4.588471 6.831250 5.977659 6.980158 6.623214 46 H 4.604582 5.578307 4.409486 5.890658 3.798496 47 H 2.671783 8.954810 7.755291 9.041905 8.119807 48 H 2.672732 8.058492 6.643981 8.252428 6.052117 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060519 4.610970 2.410149 0.000000 40 H 5.014056 6.223895 5.995100 4.955109 0.000000 41 H 4.447171 6.218916 4.745805 2.505543 4.295545 42 H 6.216396 6.996434 4.582060 5.353151 4.200743 43 H 6.845478 5.663111 6.591550 8.268991 9.347213 44 H 7.142480 8.295392 3.773780 4.623086 6.596859 45 H 7.947917 6.665382 7.468841 9.248046 11.187219 46 H 5.510862 4.938880 4.308365 5.914423 9.450808 47 H 9.680924 8.464166 8.835984 10.687824 13.290751 48 H 7.818556 7.195768 6.409026 7.994768 11.886862 41 42 43 44 45 41 H 0.000000 42 H 6.136540 0.000000 43 H 10.426693 7.484593 0.000000 44 H 5.529348 4.165666 9.327961 0.000000 45 H 11.602001 9.284498 2.275463 10.377675 0.000000 46 H 8.398307 7.975540 4.768213 7.616819 4.293026 47 H 13.148799 11.235937 4.712155 11.638144 2.464149 48 H 10.446142 10.204661 6.321624 9.280204 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891724 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229412243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000089 -0.000003047 -0.000001750 2 9 0.000000049 -0.000002359 -0.000000974 3 9 0.000000076 0.000001198 -0.000001060 4 8 -0.000000007 0.000001387 0.000000451 5 7 -0.000000157 -0.000001130 0.000002412 6 7 0.000000192 -0.000000106 -0.000001131 7 7 -0.000000156 0.000000302 0.000003391 8 7 -0.000000267 -0.000001107 0.000004201 9 7 -0.000000020 0.000002676 0.000001113 10 6 0.000000001 0.000000044 -0.000000078 11 6 0.000000109 -0.000000380 -0.000001672 12 6 -0.000000035 -0.000001352 0.000001074 13 6 0.000000050 0.000000361 -0.000000360 14 6 0.000000197 0.000000996 -0.000002799 15 6 -0.000000018 -0.000001085 -0.000001367 16 6 -0.000000006 -0.000000834 -0.000000744 17 6 0.000000021 0.000001829 -0.000000205 18 6 0.000000142 -0.000001075 -0.000000955 19 6 0.000000083 -0.000000619 -0.000001011 20 6 0.000000008 0.000002145 -0.000000411 21 6 -0.000000221 -0.000001973 0.000002948 22 6 0.000000050 -0.000002643 -0.000001342 23 6 0.000000068 0.000000887 -0.000000865 24 6 -0.000000018 -0.000000281 -0.000000575 25 6 -0.000000331 0.000000021 0.000004266 26 6 -0.000000089 -0.000001064 -0.000000656 27 6 -0.000000007 0.000001172 0.000000143 28 6 0.000000015 -0.000000350 -0.000000041 29 6 -0.000000155 0.000002007 0.000000360 30 6 -0.000000079 0.000001237 0.000000344 31 6 0.000000100 0.000001996 0.000000714 32 1 0.000000129 -0.000001357 -0.000002206 33 1 -0.000000114 -0.000001368 0.000001445 34 1 -0.000000043 -0.000002471 0.000000569 35 1 0.000000162 0.000001930 -0.000002314 36 1 0.000000207 0.000001447 -0.000002985 37 1 0.000000256 0.000000645 -0.000003930 38 1 -0.000000100 0.000001472 0.000001563 39 1 0.000000017 0.000002792 0.000000117 40 1 0.000000075 -0.000001568 -0.000001352 41 1 0.000000037 0.000003319 -0.000000295 42 1 -0.000000176 -0.000003013 0.000002428 43 1 0.000000041 -0.000003586 -0.000001215 44 1 -0.000000317 0.000001004 0.000005212 45 1 0.000000069 -0.000002246 -0.000001071 46 1 0.000000032 0.000001844 0.000000072 47 1 0.000000049 -0.000000906 -0.000000288 48 1 -0.000000008 0.000003212 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005212 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 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= 4.55D-11 DEPred=-2.22D-12 R=-2.05D+01 Trust test=-2.05D+01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.65648498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 -0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 -0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 -0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 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D102 0.02354 -0.00000 0.00000 -0.00001 -0.00001 0.02353 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00879 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00529 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13663 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D115 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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 0.000033 0.000004 NO Predicted change in Energy=-1.661244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570330 2.611258 2 9 0 -3.549738 -0.898641 1.750504 3 9 0 -6.946883 -0.979009 -1.466049 4 8 0 -0.786284 0.289491 -1.237564 5 7 0 -2.181883 2.002416 0.774056 6 7 0 1.563626 -1.046315 0.241174 7 7 0 -1.975588 2.737079 -0.338019 8 7 0 -3.800790 3.472924 0.762466 9 7 0 8.679455 0.813936 -1.719942 10 6 0 -1.504198 -0.187921 -0.127178 11 6 0 -0.870561 -1.549408 0.280138 12 6 0 -1.370793 0.828610 1.032159 13 6 0 -2.977451 -0.400212 -0.488849 14 6 0 -0.778641 -2.495175 -0.919914 15 6 0 0.492555 -1.364317 0.895607 16 6 0 -3.933674 -0.750500 0.461858 17 6 0 -3.426307 -0.253453 -1.801891 18 6 0 2.660453 -0.940696 1.072209 19 6 0 -5.271357 -0.950459 0.169952 20 6 0 -4.760422 -0.446024 -2.148546 21 6 0 -3.280103 2.444249 1.407486 22 6 0 2.403991 -1.186030 2.393524 23 6 0 -5.659036 -0.791054 -1.152010 24 6 0 3.964013 -0.574786 0.486992 25 6 0 -2.969829 3.607841 -0.299292 26 6 0 5.149464 -0.668123 1.227255 27 6 0 4.019618 -0.123570 -0.837549 28 6 0 6.364269 -0.309879 0.664896 29 6 0 5.230609 0.235615 -1.410104 30 6 0 6.406779 0.144760 -0.658324 31 6 0 7.665772 0.515517 -1.247029 32 1 0 -1.528071 -1.982006 1.042045 33 1 0 -0.323298 1.131696 1.105275 34 1 0 -1.695446 0.405571 1.982874 35 1 0 -0.109855 -2.072024 -1.669970 36 1 0 -1.764803 -2.646802 -1.364774 37 1 0 -0.385491 -3.463408 -0.602790 38 1 0 -1.011308 1.229689 -1.350451 39 1 0 -2.700299 0.009884 -2.562139 40 1 0 -5.980348 -1.217495 0.943274 41 1 0 -5.107045 -0.333070 -3.168518 42 1 0 -3.647022 1.993270 2.319044 43 1 0 3.081728 -1.154268 3.233484 44 1 0 -3.091939 4.364696 -1.060453 45 1 0 5.129080 -1.035880 2.247599 46 1 0 3.099823 -0.057831 -1.406934 47 1 0 7.281004 -0.385053 1.238802 48 1 0 5.272576 0.587313 -2.434866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431587 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540700 4.239916 6.293987 0.000000 5 N 4.970706 3.352702 6.050801 2.988046 0.000000 6 N 2.561569 5.333514 8.680317 3.081091 4.858761 7 N 5.886846 4.478654 6.308371 2.866062 1.348703 8 N 7.036967 4.488857 5.889304 4.818881 2.187096 9 N 9.348564 12.826928 15.730911 9.492521 11.207193 10 C 3.803958 2.866190 5.660496 1.405802 2.463545 11 C 2.836441 3.124654 6.347930 2.385806 3.818242 12 C 3.567365 2.871797 6.371916 2.404983 1.449933 13 C 4.983807 2.364455 4.128718 2.416087 2.828511 14 C 3.955598 4.166417 6.375283 2.802735 5.006690 15 C 1.746355 4.157864 7.814801 2.986792 4.301428 16 C 5.213861 1.352760 3.584477 3.725007 3.277924 17 C 6.213850 3.612619 3.610218 2.753720 3.643218 18 C 2.536360 6.247265 9.937058 4.327633 5.674418 19 C 6.522557 2.337691 2.341945 4.861527 4.316162 20 C 7.364252 4.107702 2.351698 4.143024 4.602752 21 C 5.811141 3.371243 5.781106 4.225921 1.342586 22 C 1.716544 5.995244 10.118202 5.053694 5.815420 23 C 7.468890 3.589610 1.338842 4.991854 4.858374 24 C 3.982972 7.626127 11.091683 5.127026 6.670564 25 C 7.006180 4.984611 6.182029 4.081626 2.085743 26 C 4.703888 8.717972 12.396457 6.498112 7.815741 27 C 4.970803 8.037033 11.017756 4.840179 6.750978 28 C 6.078689 9.990632 13.497238 7.423545 8.854114 29 C 6.288979 9.400557 12.238045 6.019608 7.926990 30 C 6.759041 10.296765 13.425184 7.217799 8.903241 31 C 8.193338 11.694986 14.690516 8.455083 10.162281 32 H 2.792828 2.400568 6.054755 3.302508 4.046591 33 H 3.272723 3.866330 7.412062 2.532303 2.078990 34 H 3.202505 2.278896 6.433485 3.348323 2.061013 35 H 4.394521 4.990919 6.926848 2.494251 5.183399 36 H 4.823690 3.993372 5.444790 3.097660 5.134567 37 H 3.897746 4.704092 7.068898 3.827247 5.915907 38 H 5.159528 4.537548 6.334253 0.973320 2.545757 39 H 6.413494 4.488413 4.495865 2.344382 3.920348 40 H 6.938322 2.580921 2.606896 5.831411 4.982449 41 H 8.317810 5.190555 2.588559 4.773379 5.436447 42 H 5.663626 2.948873 5.835278 4.871975 2.129250 43 H 2.453449 6.800068 11.076524 6.085740 6.612038 44 H 7.964295 5.984462 6.601537 4.685585 3.126338 45 H 4.431238 8.694126 12.634212 6.992460 8.053121 46 H 4.896687 7.408984 10.089023 3.905272 6.074352 47 H 6.782671 10.854980 14.494888 8.465727 9.770477 48 H 7.114457 9.877176 12.357474 6.183205 8.238244 6 7 8 9 10 6 N 0.000000 7 N 5.213019 0.000000 8 N 7.033649 2.254750 0.000000 9 N 7.611934 10.915041 12.999580 0.000000 10 C 3.206878 2.970234 4.412209 10.356032 0.000000 11 C 2.485937 4.469583 5.834613 10.039348 1.555972 12 C 3.570968 2.425989 3.601392 10.420257 1.547642 13 C 4.644541 3.296828 4.152693 11.784448 1.531779 14 C 2.988901 5.398867 6.897970 10.052156 2.545247 15 C 1.294837 4.943178 6.469114 8.866297 2.533184 16 C 5.509674 4.078862 4.236194 12.895687 2.562384 17 C 5.449970 3.631913 4.538949 12.153004 2.550188 18 C 1.380146 6.083391 7.830941 6.863179 4.398809 19 C 6.836025 4.971727 4.698932 14.188373 3.855027 20 C 6.787098 4.600594 4.975243 13.505610 3.841294 21 C 6.083258 2.198704 1.321113 12.468751 3.526663 22 C 2.314810 6.483273 7.928777 7.765431 4.756481 23 C 7.360228 5.165085 5.029892 14.439213 4.321658 24 C 2.458582 6.850398 8.760823 5.388366 5.516177 25 C 6.519623 1.322211 1.355001 12.063580 4.072531 26 C 3.738130 8.050580 9.872757 4.831491 6.807077 27 C 2.836724 6.661481 8.755204 4.834420 5.569678 28 C 4.875250 8.935491 10.846545 3.508631 7.909174 29 C 4.220999 7.702984 9.836991 3.510697 6.868982 30 C 5.067928 8.779908 10.830040 2.596129 7.935764 31 C 6.472268 9.935666 12.011093 1.157693 9.264839 32 H 3.327988 4.937065 5.916052 10.937982 2.141586 33 H 3.008468 2.718532 4.206165 9.440994 2.157512 34 H 3.970269 3.301659 3.915422 11.023437 2.200257 35 H 2.739542 5.327526 7.091276 9.251120 2.806109 36 H 4.027290 5.484964 6.791277 11.008423 2.765078 37 H 3.217712 6.406602 7.851171 10.085482 3.493784 38 H 3.787314 2.055986 4.156649 9.706712 1.936222 39 H 5.211062 3.592980 4.925112 11.439169 2.720076 40 H 7.578508 5.772216 5.175249 15.037595 4.716122 41 H 7.525461 5.219537 5.625348 13.909766 4.717131 42 H 6.380241 3.225978 2.153127 13.024833 3.915775 43 H 3.357114 7.312637 8.653664 7.729476 5.767027 44 H 7.255863 2.101734 2.149595 12.312942 4.911033 45 H 4.091249 8.449671 10.113235 5.636342 7.096407 46 H 2.460338 5.891850 8.049285 5.655991 4.780347 47 H 5.841313 9.895380 11.743808 3.485312 8.892949 48 H 4.856567 7.845645 10.043687 3.488452 7.200770 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899843 3.067483 0.000000 15 C 1.507031 2.880909 3.858388 2.488150 0.000000 16 C 3.170795 3.063853 1.393164 3.861013 4.489589 17 C 3.542059 3.664402 1.395382 3.579572 4.885488 18 C 3.669599 4.402611 5.874945 4.267589 2.215948 19 C 4.442734 4.372972 2.449243 4.874264 5.824133 20 C 4.716671 4.819873 2.436325 4.643613 6.140350 21 C 4.798552 2.529156 3.432003 6.005998 5.385178 22 C 3.914222 4.490109 6.155120 4.777225 2.434981 23 C 5.055259 5.077690 2.789881 5.174568 6.508720 24 C 4.936171 5.543183 7.011895 5.306604 3.583483 25 C 5.598204 3.471860 4.012541 6.514083 6.175617 26 C 6.157466 6.692683 8.310447 6.564364 4.720326 27 C 5.214987 5.784374 7.011213 5.352998 4.121100 28 C 7.350322 7.827019 9.413131 7.635987 5.970101 29 C 6.577803 7.063625 8.284035 6.618805 5.506836 30 C 7.530643 7.988492 9.401569 7.659500 6.298418 31 C 8.914321 9.324818 10.709416 8.971029 7.718790 32 H 1.095428 2.815030 2.635604 2.162006 2.117997 33 H 2.858088 1.092910 3.454346 4.178866 2.634323 34 H 2.720604 1.090055 2.898661 4.204882 3.016952 35 H 2.157481 4.159945 3.523225 1.090374 2.728724 36 H 2.170180 4.240168 2.699060 1.092432 3.442347 37 H 2.162926 4.697371 4.014276 1.092066 2.724397 38 H 3.225214 2.442729 2.695302 3.756875 3.746365 39 H 3.722616 3.918785 2.131554 3.558790 4.902932 40 H 5.163317 5.044051 3.425831 5.671128 6.474743 41 H 5.596473 5.740625 3.423493 5.335354 6.995434 42 H 4.941300 2.862469 3.749846 6.234148 5.516852 43 H 4.949644 5.348138 7.151085 5.826766 3.494798 44 H 6.458199 4.454804 4.800436 7.240782 7.035365 45 H 6.334848 6.870368 8.579515 6.860309 4.840777 46 H 4.564533 5.169271 6.155760 4.606552 3.715704 47 H 8.289919 8.738951 10.402928 8.606424 6.867298 48 H 7.048046 7.497522 8.533765 6.958020 6.144064 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104773 2.427126 0.000000 21 C 3.395260 4.195126 6.845471 4.125606 4.815641 22 C 6.639805 7.243175 1.368151 7.994418 8.515094 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899682 7.743325 1.475005 9.248443 9.114736 25 C 4.528078 4.168425 7.366836 5.127896 4.802061 26 C 9.115701 9.104478 2.508687 10.478125 10.471447 27 C 8.083091 7.509236 2.482378 9.381951 8.883232 28 C 10.309365 10.096713 3.779166 11.663752 11.475746 29 C 9.405357 8.679567 3.761820 10.686189 10.041446 30 C 10.439409 9.907366 4.267074 11.758588 11.281674 31 C 11.792804 11.132538 5.705492 13.096801 12.495903 32 H 2.764081 3.831340 4.316129 3.979550 4.794497 33 H 4.122070 4.472015 3.632997 5.449173 5.724040 34 H 2.942729 4.213626 4.649258 4.232333 5.214204 35 H 4.573042 3.784635 4.058824 5.593239 4.949817 36 H 3.411238 2.946148 5.332220 4.186751 3.798875 37 H 4.591617 4.581290 4.295051 5.548308 5.534798 38 H 3.968102 2.869796 4.905270 5.021223 4.183399 39 H 3.353201 1.083702 6.545971 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082591 3.412146 41 H 3.838057 2.167692 8.870569 3.399051 1.083166 42 H 3.325596 4.698786 7.067318 3.990314 5.210488 43 H 7.553861 8.277741 2.212284 8.899483 9.537672 44 H 5.402887 4.689225 8.110822 5.874915 5.206805 45 H 9.241419 9.497643 2.735822 10.606272 10.838648 46 H 7.310421 6.540997 2.668079 8.565046 7.904692 47 H 11.247497 11.131471 4.656822 12.610467 12.508948 48 H 9.743500 8.762312 4.632232 10.969245 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816166 0.000000 23 C 4.762093 8.816985 0.000000 24 C 7.901842 2.538140 9.764025 0.000000 25 C 2.088854 7.688329 5.225825 8.135772 0.000000 26 C 8.987599 3.027546 11.067957 1.400712 9.302533 27 C 8.057283 3.765489 9.706738 1.400391 7.941380 28 C 10.057364 4.409036 12.169328 2.421374 10.168755 29 C 9.233044 4.947568 10.940980 2.420740 8.936050 30 C 10.168132 5.206447 12.112116 2.792239 10.002130 31 C 11.427101 6.620818 13.389050 4.230674 11.116505 32 H 4.774400 4.233342 4.826708 5.696608 5.926571 33 H 3.249127 3.803885 6.104294 4.655684 3.886931 34 H 2.645452 4.416697 5.193212 5.935339 4.133627 35 H 6.318065 4.859670 5.718617 4.846711 6.505312 36 H 5.991691 5.799785 4.319041 6.367231 6.458166 37 H 6.878983 4.684609 5.937457 5.333849 7.534818 38 H 3.772109 5.614028 5.071899 5.602334 3.255203 39 H 4.692572 7.214054 3.374032 7.352012 4.258922 40 H 4.573313 8.508899 2.162246 9.975550 5.821603 41 H 5.656062 9.385069 2.140268 9.782908 5.322681 42 H 1.081180 6.835807 4.883532 8.238883 3.149780 43 H 7.533691 1.079755 9.785982 2.942354 8.472281 44 H 3.132770 8.540829 5.760220 8.750973 1.080327 45 H 9.139554 2.733121 11.313741 2.160955 9.676938 46 H 7.408430 4.024984 8.793192 2.144999 7.176678 47 H 10.934824 5.075451 13.165312 3.406412 11.108038 48 H 9.558253 5.889557 11.092599 3.405887 9.034463 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789083 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808088 6.145203 8.076341 7.524004 8.389054 33 H 5.762408 4.920485 6.855335 6.162465 7.026966 34 H 6.969689 6.395055 8.198045 7.714364 8.525843 35 H 6.166464 4.641330 7.104297 5.823511 6.957304 36 H 7.644663 6.332788 8.698425 7.566120 8.664101 37 H 6.465169 5.533048 7.557184 6.773116 7.691352 38 H 6.942720 5.234940 7.799425 6.320860 7.528886 39 H 8.742880 6.938970 9.627169 8.017321 9.304921 40 H 11.146980 10.216033 12.381068 11.547098 12.564305 41 H 11.163828 9.421958 12.094902 10.501549 11.793962 42 H 9.254900 8.557012 10.405126 9.788167 10.647094 43 H 2.921784 4.302939 4.252730 5.302110 5.281061 44 H 9.923889 8.412399 10.688702 9.297116 10.401692 45 H 1.084787 3.403139 2.134881 3.873731 3.386859 46 H 3.392997 1.083763 3.874611 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350943 3.339254 0.000000 34 H 9.903371 2.571710 1.783319 0.000000 35 H 8.205767 3.061775 4.243980 4.689973 0.000000 36 H 9.947355 2.508142 4.738790 4.530843 1.778305 37 H 9.003872 2.491089 4.902686 4.834319 1.775048 38 H 8.707035 4.038077 2.552166 3.501181 3.437444 39 H 10.461386 4.281574 4.512042 4.671556 3.441032 40 H 13.929011 4.518517 6.127574 4.698457 6.482434 41 H 12.944384 5.766878 6.579901 6.222656 5.499229 42 H 11.953239 4.682253 3.641797 2.538198 6.704506 43 H 6.623944 5.170862 4.620510 5.178660 5.922191 44 H 11.427131 6.866353 4.775776 5.185239 7.120092 45 H 4.588470 6.831265 5.977601 6.980116 6.623246 46 H 4.604583 5.578293 4.409527 5.890683 3.798447 47 H 2.671784 8.954819 7.755241 9.041868 8.119829 48 H 2.672732 8.058481 6.644002 8.252441 6.052082 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949069 4.793308 0.000000 39 H 3.060525 4.610980 2.410145 0.000000 40 H 5.014062 6.223895 5.995101 4.955109 0.000000 41 H 4.447182 6.218926 4.745803 2.505543 4.295544 42 H 6.216392 6.996430 4.582056 5.353135 4.200734 43 H 6.845474 5.663103 6.591560 8.268998 9.347208 44 H 7.142479 8.295392 3.773777 4.623076 6.596870 45 H 7.947952 6.665441 7.468811 9.248047 11.187209 46 H 5.510821 4.938828 4.308399 5.914431 9.450810 47 H 9.680948 8.464211 8.835953 10.687821 13.290739 48 H 7.818523 7.195732 6.409041 7.994770 11.886861 41 42 43 44 45 41 H 0.000000 42 H 6.136520 0.000000 43 H 10.426697 7.484603 0.000000 44 H 5.529340 4.165667 9.327970 0.000000 45 H 11.602005 9.284440 2.275442 10.377600 0.000000 46 H 8.398311 7.975578 4.768226 7.616870 4.293026 47 H 13.148800 11.235884 4.712151 11.638068 2.464147 48 H 10.446142 10.204686 6.321639 9.280234 4.957905 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891720 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2233156962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3620 780. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1533 404. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000059 -0.000002931 -0.000001642 2 9 0.000000075 -0.000002287 -0.000000821 3 9 0.000000083 0.000001155 -0.000001086 4 8 -0.000000130 0.000001363 0.000000443 5 7 -0.000000205 -0.000000972 0.000002558 6 7 -0.000000094 -0.000000389 -0.000000992 7 7 -0.000000217 0.000000184 0.000003122 8 7 -0.000000273 -0.000001488 0.000004227 9 7 -0.000000147 0.000002503 0.000001159 10 6 0.000000083 -0.000000040 -0.000000125 11 6 0.000000137 -0.000000449 -0.000001710 12 6 -0.000000134 -0.000001383 0.000001053 13 6 0.000000010 0.000000247 -0.000000327 14 6 0.000000109 0.000001029 -0.000002826 15 6 0.000000191 -0.000000958 -0.000001631 16 6 0.000000162 -0.000000889 -0.000000897 17 6 -0.000000036 0.000001863 -0.000000278 18 6 0.000000106 -0.000001036 -0.000000859 19 6 -0.000000096 -0.000000608 -0.000001140 20 6 0.000000105 0.000002146 -0.000000484 21 6 -0.000000300 -0.000001727 0.000002988 22 6 0.000000043 -0.000002638 -0.000001275 23 6 0.000000057 0.000000947 -0.000000709 24 6 0.000000090 -0.000000345 -0.000000451 25 6 -0.000000050 0.000000167 0.000004391 26 6 0.000000079 -0.000001072 -0.000000673 27 6 0.000000075 0.000001406 -0.000000133 28 6 -0.000000041 -0.000000354 -0.000000273 29 6 -0.000000048 0.000002008 0.000000455 30 6 -0.000000048 0.000001130 0.000000363 31 6 0.000000033 0.000002226 0.000000769 32 1 0.000000145 -0.000001375 -0.000002214 33 1 -0.000000104 -0.000001285 0.000001432 34 1 -0.000000067 -0.000002443 0.000000648 35 1 0.000000159 0.000001918 -0.000002306 36 1 0.000000178 0.000001435 -0.000003007 37 1 0.000000261 0.000000657 -0.000003957 38 1 -0.000000030 0.000001514 0.000001577 39 1 0.000000000 0.000002774 0.000000118 40 1 0.000000104 -0.000001577 -0.000001305 41 1 0.000000052 0.000003305 -0.000000302 42 1 -0.000000150 -0.000002991 0.000002451 43 1 0.000000112 -0.000003554 -0.000001198 44 1 -0.000000369 0.000000985 0.000005227 45 1 0.000000052 -0.000002345 -0.000001007 46 1 0.000000008 0.000001892 0.000000064 47 1 0.000000016 -0.000000977 -0.000000259 48 1 -0.000000046 0.000003260 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005227 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000057 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= 3.27D-11 DEPred=-1.66D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.61870375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33125 0.66875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 -0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 -0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 -0.00000 -0.00000 0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 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2.04790 R32 2.58543 -0.00000 -0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 0.00000 -0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 -0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 -0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 -0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 0.00000 0.00000 -0.00000 0.00000 2.64636 R42 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.530644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570302 2.611266 2 9 0 -3.549741 -0.898635 1.750505 3 9 0 -6.946879 -0.979024 -1.466056 4 8 0 -0.786284 0.289493 -1.237561 5 7 0 -2.181891 2.002418 0.774054 6 7 0 1.563628 -1.046315 0.241175 7 7 0 -1.975597 2.737079 -0.338023 8 7 0 -3.800801 3.472923 0.762461 9 7 0 8.679461 0.813920 -1.719944 10 6 0 -1.504199 -0.187919 -0.127176 11 6 0 -0.870559 -1.549403 0.280144 12 6 0 -1.370797 0.828615 1.032160 13 6 0 -2.977451 -0.400214 -0.488849 14 6 0 -0.778639 -2.495173 -0.919906 15 6 0 0.492556 -1.364309 0.895611 16 6 0 -3.933675 -0.750501 0.461858 17 6 0 -3.426304 -0.253460 -1.801893 18 6 0 2.660455 -0.940689 1.072210 19 6 0 -5.271356 -0.950463 0.169949 20 6 0 -4.760418 -0.446036 -2.148550 21 6 0 -3.280112 2.444251 1.407484 22 6 0 2.403992 -1.186008 2.393528 23 6 0 -5.659033 -0.791064 -1.152014 24 6 0 3.964016 -0.574786 0.486990 25 6 0 -2.969841 3.607839 -0.299298 26 6 0 5.149471 -0.668163 1.227241 27 6 0 4.019617 -0.123534 -0.837538 28 6 0 6.364278 -0.309923 0.664882 29 6 0 5.230609 0.235648 -1.410093 30 6 0 6.406783 0.144753 -0.658325 31 6 0 7.665777 0.515506 -1.247031 32 1 0 -1.528069 -1.982000 1.042053 33 1 0 -0.323304 1.131705 1.105276 34 1 0 -1.695450 0.405578 1.982876 35 1 0 -0.109856 -2.072023 -1.669965 36 1 0 -1.764802 -2.646805 -1.364763 37 1 0 -0.385486 -3.463404 -0.602781 38 1 0 -1.011310 1.229691 -1.350450 39 1 0 -2.700294 0.009875 -2.562139 40 1 0 -5.980349 -1.217498 0.943271 41 1 0 -5.107039 -0.333087 -3.168523 42 1 0 -3.647029 1.993274 2.319044 43 1 0 3.081730 -1.154234 3.233487 44 1 0 -3.091953 4.364692 -1.060460 45 1 0 5.129090 -1.035952 2.247573 46 1 0 3.099818 -0.057765 -1.406914 47 1 0 7.281016 -0.385129 1.238778 48 1 0 5.272573 0.587374 -2.434846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431589 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970697 3.352698 6.050801 2.988047 0.000000 6 N 2.561569 5.333519 8.680317 3.081093 4.858770 7 N 5.886836 4.478649 6.308369 2.866062 1.348703 8 N 7.036957 4.488851 5.889306 4.818882 2.187096 9 N 9.348563 12.826935 15.730913 9.492527 11.207209 10 C 3.803953 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124656 6.347930 2.385806 3.818242 12 C 3.567356 2.871795 6.371917 2.404983 1.449933 13 C 4.983804 2.364455 4.128718 2.416087 2.828512 14 C 3.955603 4.166417 6.375278 2.802736 5.006690 15 C 1.746355 4.157867 7.814801 2.986791 4.301429 16 C 5.213861 1.352761 3.584477 3.725007 3.277922 17 C 6.213847 3.612619 3.610218 2.753720 3.643220 18 C 2.536360 6.247270 9.937058 4.327632 5.674424 19 C 6.522558 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602754 21 C 5.811132 3.371239 5.781109 4.225922 1.342587 22 C 1.716544 5.995248 10.118203 5.053689 5.815418 23 C 7.468890 3.589610 1.338842 4.991854 4.858374 24 C 3.982972 7.626133 11.091683 5.127028 6.670574 25 C 7.006170 4.984606 6.182028 4.081627 2.085743 26 C 4.703887 8.717982 12.396458 6.498119 7.815769 27 C 4.970802 8.037035 11.017755 4.840175 6.750970 28 C 6.078689 9.990642 13.497240 7.423552 8.854142 29 C 6.288977 9.400560 12.238046 6.019607 7.926987 30 C 6.759039 10.296771 13.425185 7.217803 8.903255 31 C 8.193337 11.694993 14.690518 8.455088 10.162296 32 H 2.792830 2.400571 6.054756 3.302508 4.046590 33 H 3.272713 3.866329 7.412063 2.532302 2.078990 34 H 3.202497 2.278895 6.433487 3.348323 2.061013 35 H 4.394526 4.990918 6.926840 2.494251 5.183399 36 H 4.823694 3.993370 5.444784 3.097664 5.134567 37 H 3.897754 4.704095 7.068895 3.827247 5.915907 38 H 5.159520 4.537546 6.334253 0.973320 2.545758 39 H 6.413489 4.488413 4.495865 2.344383 3.920351 40 H 6.938324 2.580921 2.606896 5.831411 4.982447 41 H 8.317808 5.190555 2.588559 4.773379 5.436450 42 H 5.663618 2.948871 5.835284 4.871977 2.129250 43 H 2.453450 6.800072 11.076525 6.085734 6.612032 44 H 7.964285 5.984456 6.601535 4.685586 3.126338 45 H 4.431238 8.694138 12.634212 6.992469 8.053161 46 H 4.896686 7.408981 10.089021 3.905261 6.074325 47 H 6.782670 10.854992 14.494890 8.465737 9.770515 48 H 7.114455 9.877176 12.357474 6.183201 8.238229 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033658 2.254750 0.000000 9 N 7.611935 10.915060 12.999599 0.000000 10 C 3.206882 2.970233 4.412210 10.356039 0.000000 11 C 2.485937 4.469583 5.834613 10.039350 1.555972 12 C 3.570976 2.425989 3.601391 10.420269 1.547642 13 C 4.644543 3.296827 4.152694 11.784453 1.531779 14 C 2.988899 5.398867 6.897970 10.052155 2.545247 15 C 1.294836 4.943179 6.469115 8.866297 2.533184 16 C 5.509677 4.078859 4.236192 12.895692 2.562384 17 C 5.449970 3.631913 4.538953 12.153007 2.550188 18 C 1.380146 6.083397 7.830948 6.863179 4.398810 19 C 6.836027 4.971723 4.698931 14.188378 3.855027 20 C 6.787097 4.600593 4.975248 13.505612 3.841294 21 C 6.083267 2.198704 1.321112 12.468768 3.526665 22 C 2.314810 6.483270 7.928775 7.765428 4.756479 23 C 7.360229 5.165082 5.029894 14.439216 4.321658 24 C 2.458583 6.850409 8.760834 5.388366 5.516180 25 C 6.519632 1.322211 1.355001 12.063601 4.072531 26 C 3.738127 8.050610 9.872790 4.831491 6.807085 27 C 2.836729 6.661472 8.755194 4.834419 5.569677 28 C 4.875248 8.935522 10.846578 3.508631 7.909183 29 C 4.221003 7.702980 9.836986 3.510697 6.868982 30 C 5.067928 8.779923 10.830056 2.596129 7.935769 31 C 6.472269 9.935683 12.011111 1.157693 9.264845 32 H 3.327987 4.937064 5.916052 10.937983 2.141586 33 H 3.008480 2.718532 4.206164 9.441008 2.157512 34 H 3.970277 3.301659 3.915421 11.023448 2.200257 35 H 2.739540 5.327525 7.091276 9.251122 2.806107 36 H 4.027289 5.484965 6.791277 11.008425 2.765078 37 H 3.217705 6.406602 7.851172 10.085476 3.493784 38 H 3.787318 2.055986 4.156651 9.706721 1.936222 39 H 5.211060 3.592982 4.925118 11.439171 2.720076 40 H 7.578511 5.772212 5.175246 15.037600 4.716122 41 H 7.525459 5.219538 5.625354 13.909767 4.717131 42 H 6.380249 3.225978 2.153127 13.024848 3.915777 43 H 3.357114 7.312631 8.653657 7.729470 5.767024 44 H 7.255872 2.101734 2.149595 12.312965 4.911033 45 H 4.091242 8.449714 10.113282 5.636343 7.096416 46 H 2.460348 5.891819 8.049254 5.655991 4.780340 47 H 5.841310 9.895422 11.743854 3.485312 8.892959 48 H 4.856573 7.845628 10.043668 3.488452 7.200768 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067481 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861010 4.489590 17 C 3.542058 3.664403 1.395382 3.579568 4.885487 18 C 3.669599 4.402617 5.874946 4.267588 2.215948 19 C 4.442734 4.372972 2.449243 4.874261 5.824134 20 C 4.716670 4.819874 2.436325 4.643608 6.140349 21 C 4.798553 2.529156 3.432006 6.005999 5.385180 22 C 3.914222 4.490107 6.155120 4.777227 2.434981 23 C 5.055259 5.077691 2.789881 5.174564 6.508720 24 C 4.936171 5.543192 7.011897 5.306602 3.583483 25 C 5.598204 3.471859 4.012540 6.514083 6.175618 26 C 6.157462 6.692705 8.310452 6.564350 4.720323 27 C 5.214992 5.784369 7.011212 5.353010 4.121103 28 C 7.350320 7.827040 9.413137 7.635976 5.970099 29 C 6.577808 7.063623 8.284036 6.618816 5.506839 30 C 7.530644 7.988502 9.401572 7.659499 6.298418 31 C 8.914323 9.324829 10.709421 8.971029 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634325 34 H 2.720605 1.090055 2.898663 4.204883 3.016954 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724397 38 H 3.225214 2.442729 2.695303 3.756876 3.746363 39 H 3.722614 3.918786 2.131554 3.558786 4.902929 40 H 5.163317 5.044050 3.425830 5.671125 6.474745 41 H 5.596471 5.740626 3.423493 5.335348 6.995432 42 H 4.941301 2.862469 3.749850 6.234148 5.516854 43 H 4.949645 5.348133 7.151084 5.826770 3.494798 44 H 6.458199 4.454804 4.800435 7.240782 7.035365 45 H 6.334840 6.870398 8.579521 6.860285 4.840771 46 H 4.564542 5.169251 6.155755 4.606579 3.715710 47 H 8.289915 8.738978 10.402935 8.606407 6.867295 48 H 7.048053 7.497513 8.533764 6.958039 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395260 4.195130 6.845477 4.125607 4.815646 22 C 6.639807 7.243173 1.368150 7.994420 8.515093 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248446 9.114736 25 C 4.528075 4.168427 7.366842 5.127893 4.802063 26 C 9.115708 9.104480 2.508686 10.478130 10.471447 27 C 8.083091 7.509234 2.482378 9.381952 8.883230 28 C 10.309372 10.096715 3.779165 11.663757 11.475748 29 C 9.405359 8.679566 3.761820 10.686190 10.041445 30 C 10.439414 9.907367 4.267073 11.758592 11.281675 31 C 11.792809 11.132540 5.705492 13.096806 12.495905 32 H 2.764083 3.831341 4.316128 3.979552 4.794498 33 H 4.122070 4.472016 3.633005 5.449173 5.724040 34 H 2.942730 4.213628 4.649264 4.232334 5.214207 35 H 4.573038 3.784627 4.058825 5.593234 4.949808 36 H 3.411235 2.946145 5.332220 4.186746 3.798871 37 H 4.591617 4.581286 4.295048 5.548307 5.534794 38 H 3.968102 2.869797 4.905271 5.021223 4.183400 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646197 1.082592 3.412146 41 H 3.838057 2.167692 8.870567 3.399051 1.083166 42 H 3.325598 4.698792 7.067325 3.990318 5.210495 43 H 7.553862 8.277739 2.212283 8.899485 9.537670 44 H 5.402883 4.689226 8.110829 5.874911 5.206805 45 H 9.241427 9.497644 2.735821 10.606277 10.838647 46 H 7.310418 6.540993 2.668080 8.565044 7.904688 47 H 11.247506 11.131474 4.656821 12.610474 12.508950 48 H 9.743500 8.762311 4.632233 10.969245 10.090134 21 22 23 24 25 21 C 0.000000 22 C 6.816164 0.000000 23 C 4.762097 8.816985 0.000000 24 C 7.901853 2.538139 9.764026 0.000000 25 C 2.088854 7.688326 5.225824 8.135783 0.000000 26 C 8.987629 3.027547 11.067959 1.400712 9.302566 27 C 8.057275 3.765486 9.706738 1.400391 7.941370 28 C 10.057394 4.409036 12.169331 2.421374 10.168789 29 C 9.233040 4.947564 10.940980 2.420740 8.936045 30 C 10.168146 5.206445 12.112118 2.792238 10.002147 31 C 11.427116 6.620815 13.389053 4.230674 11.116523 32 H 4.774400 4.233343 4.826709 5.696608 5.926570 33 H 3.249126 3.803883 6.104294 4.655695 3.886930 34 H 2.645452 4.416696 5.193214 5.935347 4.133626 35 H 6.318065 4.859674 5.718610 4.846711 6.505311 36 H 5.991692 5.799787 4.319036 6.367230 6.458166 37 H 6.878983 4.684612 5.937454 5.333843 7.534818 38 H 3.772110 5.614023 5.071899 5.602338 3.255204 39 H 4.692578 7.214050 3.374032 7.352011 4.258926 40 H 4.573312 8.508902 2.162246 9.975553 5.821599 41 H 5.656069 9.385067 2.140268 9.782906 5.322685 42 H 1.081180 6.835805 4.883538 8.238893 3.149780 43 H 7.533685 1.079755 9.785983 2.942352 8.472273 44 H 3.132769 8.540826 5.760217 8.750985 1.080327 45 H 9.139597 2.733126 11.313742 2.160954 9.676984 46 H 7.408402 4.024980 8.793190 2.144999 7.176645 47 H 10.934865 5.075452 13.165316 3.406412 11.108084 48 H 9.558238 5.889553 11.092600 3.405887 9.034443 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808083 6.145207 8.076338 7.524008 8.389055 33 H 5.762435 4.920478 6.855361 6.162462 7.026979 34 H 6.969709 6.395051 8.198064 7.714363 8.525852 35 H 6.166453 4.641346 7.104289 5.823525 6.957305 36 H 7.644651 6.332801 8.698415 7.566133 8.664102 37 H 6.465145 5.533062 7.557163 6.773127 7.691346 38 H 6.942734 5.234932 7.799440 6.320856 7.528893 39 H 8.742880 6.938966 9.627170 8.017319 9.304921 40 H 11.146986 10.216034 12.381074 11.547100 12.564309 41 H 11.163826 9.421956 12.094901 10.501547 11.793962 42 H 9.254927 8.557005 10.405153 9.788164 10.647107 43 H 2.921787 4.302932 4.252730 5.302102 5.281056 44 H 9.923924 8.412389 10.688738 9.297111 10.401710 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350956 3.339253 0.000000 34 H 9.903381 2.571710 1.783319 0.000000 35 H 8.205769 3.061775 4.243983 4.689974 0.000000 36 H 9.947356 2.508141 4.738792 4.530843 1.778305 37 H 9.003867 2.491090 4.902688 4.834320 1.775048 38 H 8.707043 4.038077 2.552164 3.501181 3.437444 39 H 10.461387 4.281574 4.512042 4.671558 3.441024 40 H 13.929016 4.518519 6.127574 4.698458 6.482430 41 H 12.944384 5.766879 6.579901 6.222658 5.499219 42 H 11.953253 4.682254 3.641796 2.538197 6.704507 43 H 6.623939 5.170863 4.620503 5.178657 5.922196 44 H 11.427152 6.866352 4.775776 5.185238 7.120091 45 H 4.588471 6.831255 5.977640 6.980145 6.623225 46 H 4.604583 5.578302 4.409501 5.890667 3.798479 47 H 2.671784 8.954813 7.755274 9.041894 8.119814 48 H 2.672732 8.058488 6.643989 8.252434 6.052105 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060523 4.610975 2.410147 0.000000 40 H 5.014057 6.223894 5.995101 4.955109 0.000000 41 H 4.447177 6.218922 4.745805 2.505543 4.295544 42 H 6.216393 6.996431 4.582058 5.353141 4.200737 43 H 6.845477 5.663109 6.591551 8.268993 9.347211 44 H 7.142480 8.295391 3.773778 4.623080 6.596864 45 H 7.947929 6.665402 7.468830 9.248046 11.187215 46 H 5.510848 4.938862 4.308376 5.914426 9.450809 47 H 9.680932 8.464181 8.835972 10.687823 13.290747 48 H 7.818544 7.195755 6.409030 7.994768 11.886862 41 42 43 44 45 41 H 0.000000 42 H 6.136528 0.000000 43 H 10.426694 7.484598 0.000000 44 H 5.529342 4.165667 9.327962 0.000000 45 H 11.602002 9.284480 2.275456 10.377648 0.000000 46 H 8.398308 7.975554 4.768217 7.616836 4.293026 47 H 13.148799 11.235921 4.712154 11.638117 2.464148 48 H 10.446142 10.204671 6.321629 9.280213 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231558677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3609 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2488 1010. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000131 -0.000003000 -0.000001725 2 9 0.000000025 -0.000002316 -0.000000999 3 9 0.000000029 0.000001166 -0.000001084 4 8 -0.000000038 0.000001374 0.000000454 5 7 -0.000000110 -0.000001078 0.000002480 6 7 -0.000000139 -0.000000231 -0.000001143 7 7 -0.000000275 0.000000197 0.000003323 8 7 -0.000000280 -0.000001161 0.000004116 9 7 -0.000000100 0.000002633 0.000001157 10 6 -0.000000037 -0.000000011 -0.000000087 11 6 0.000000145 -0.000000447 -0.000001700 12 6 -0.000000147 -0.000001314 0.000001065 13 6 -0.000000029 0.000000319 -0.000000397 14 6 0.000000192 0.000000993 -0.000002805 15 6 0.000000227 -0.000000998 -0.000001535 16 6 0.000000114 -0.000000855 -0.000000745 17 6 0.000000053 0.000001846 -0.000000148 18 6 -0.000000042 -0.000001097 -0.000000935 19 6 0.000000069 -0.000000612 -0.000001014 20 6 0.000000051 0.000002147 -0.000000449 21 6 -0.000000151 -0.000001953 0.000002952 22 6 0.000000054 -0.000002686 -0.000001090 23 6 0.000000094 0.000000922 -0.000000832 24 6 0.000000137 -0.000000288 -0.000000483 25 6 -0.000000252 0.000000137 0.000004338 26 6 0.000000163 -0.000001069 -0.000000589 27 6 -0.000000023 0.000001290 -0.000000103 28 6 -0.000000010 -0.000000265 -0.000000367 29 6 0.000000215 0.000002021 0.000000487 30 6 0.000000088 0.000001245 0.000000328 31 6 -0.000000238 0.000001938 0.000000856 32 1 0.000000135 -0.000001355 -0.000002216 33 1 -0.000000077 -0.000001325 0.000001443 34 1 -0.000000046 -0.000002478 0.000000600 35 1 0.000000149 0.000001922 -0.000002297 36 1 0.000000196 0.000001449 -0.000002987 37 1 0.000000247 0.000000678 -0.000003946 38 1 -0.000000077 0.000001495 0.000001562 39 1 -0.000000002 0.000002771 0.000000117 40 1 0.000000071 -0.000001574 -0.000001334 41 1 0.000000035 0.000003310 -0.000000303 42 1 -0.000000173 -0.000003004 0.000002454 43 1 0.000000057 -0.000003575 -0.000001223 44 1 -0.000000331 0.000000984 0.000005234 45 1 0.000000034 -0.000002264 -0.000001065 46 1 -0.000000037 0.000001842 0.000000060 47 1 -0.000000033 -0.000000923 -0.000000283 48 1 -0.000000064 0.000003203 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000035 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= -7.41D-11 DEPred=-3.53D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.10855775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84595 0.15405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 -0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 -0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 -0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 -0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 -0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 -0.00000 0.00000 0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 -0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 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3.13853 D97 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D99 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D100 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 0.00000 -0.00000 0.00000 -0.00000 -3.13246 D102 0.02354 -0.00000 -0.00000 0.00000 -0.00000 0.02354 D103 0.00880 0.00000 -0.00000 0.00000 -0.00000 0.00880 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 -0.00000 0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 0.00000 -0.00448 D110 -3.13908 -0.00000 -0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 0.00000 0.00000 -0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 -0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 -0.00000 0.00000 -0.00504 D121 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 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=-2.083338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570302 2.611264 2 9 0 -3.549743 -0.898634 1.750504 3 9 0 -6.946879 -0.979026 -1.466059 4 8 0 -0.786285 0.289495 -1.237561 5 7 0 -2.181892 2.002418 0.774056 6 7 0 1.563628 -1.046315 0.241174 7 7 0 -1.975601 2.737079 -0.338021 8 7 0 -3.800799 3.472926 0.762470 9 7 0 8.679462 0.813917 -1.719944 10 6 0 -1.504200 -0.187918 -0.127176 11 6 0 -0.870559 -1.549403 0.280142 12 6 0 -1.370798 0.828614 1.032161 13 6 0 -2.977451 -0.400213 -0.488849 14 6 0 -0.778639 -2.495172 -0.919909 15 6 0 0.492556 -1.364309 0.895610 16 6 0 -3.933675 -0.750500 0.461857 17 6 0 -3.426304 -0.253461 -1.801894 18 6 0 2.660454 -0.940689 1.072209 19 6 0 -5.271357 -0.950463 0.169948 20 6 0 -4.760417 -0.446038 -2.148552 21 6 0 -3.280109 2.444253 1.407491 22 6 0 2.403992 -1.186008 2.393527 23 6 0 -5.659033 -0.791066 -1.152016 24 6 0 3.964016 -0.574786 0.486990 25 6 0 -2.969842 3.607841 -0.299291 26 6 0 5.149470 -0.668155 1.227244 27 6 0 4.019619 -0.123543 -0.837542 28 6 0 6.364277 -0.309915 0.664885 29 6 0 5.230611 0.235638 -1.410096 30 6 0 6.406784 0.144752 -0.658326 31 6 0 7.665778 0.515504 -1.247031 32 1 0 -1.528069 -1.982000 1.042050 33 1 0 -0.323304 1.131704 1.105276 34 1 0 -1.695450 0.405576 1.982876 35 1 0 -0.109856 -2.072020 -1.669967 36 1 0 -1.764802 -2.646803 -1.364766 37 1 0 -0.385485 -3.463403 -0.602785 38 1 0 -1.011312 1.229692 -1.350450 39 1 0 -2.700294 0.009874 -2.562140 40 1 0 -5.980349 -1.217498 0.943269 41 1 0 -5.107038 -0.333090 -3.168525 42 1 0 -3.647023 1.993276 2.319052 43 1 0 3.081729 -1.154234 3.233487 44 1 0 -3.091956 4.364694 -1.060453 45 1 0 5.129088 -1.035936 2.247579 46 1 0 3.099821 -0.057780 -1.406920 47 1 0 7.281014 -0.385114 1.238783 48 1 0 5.272576 0.587356 -2.434852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431590 0.000000 3 F 8.725994 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970695 3.352695 6.050803 2.988047 0.000000 6 N 2.561569 5.333521 8.680316 3.081093 4.858771 7 N 5.886836 4.478645 6.308368 2.866062 1.348703 8 N 7.036954 4.488850 5.889315 4.818885 2.187096 9 N 9.348563 12.826936 15.730913 9.492528 11.207211 10 C 3.803953 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347929 2.385806 3.818243 12 C 3.567354 2.871794 6.371918 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955603 4.166420 6.375277 2.802736 5.006690 15 C 1.746355 4.157869 7.814800 2.986791 4.301429 16 C 5.213861 1.352761 3.584477 3.725007 3.277922 17 C 6.213846 3.612619 3.610218 2.753720 3.643223 18 C 2.536360 6.247271 9.937058 4.327632 5.674424 19 C 6.522558 2.337691 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143023 4.602757 21 C 5.811129 3.371239 5.781118 4.225925 1.342586 22 C 1.716544 5.995249 10.118202 5.053689 5.815417 23 C 7.468889 3.589610 1.338842 4.991854 4.858376 24 C 3.982972 7.626134 11.091683 5.127028 6.670575 25 C 7.006168 4.984603 6.182032 4.081629 2.085743 26 C 4.703887 8.717982 12.396458 6.498118 7.815766 27 C 4.970803 8.037038 11.017756 4.840178 6.750977 28 C 6.078689 9.990642 13.497240 7.423552 8.854140 29 C 6.288978 9.400562 12.238047 6.019610 7.926994 30 C 6.759040 10.296773 13.425186 7.217805 8.903257 31 C 8.193336 11.694994 14.690518 8.455089 10.162298 32 H 2.792830 2.400574 6.054756 3.302508 4.046591 33 H 3.272711 3.866329 7.412064 2.532302 2.078990 34 H 3.202494 2.278895 6.433489 3.348323 2.061013 35 H 4.394527 4.990920 6.926838 2.494250 5.183399 36 H 4.823694 3.993372 5.444782 3.097664 5.134567 37 H 3.897756 4.704097 7.068893 3.827247 5.915907 38 H 5.159520 4.537545 6.334253 0.973320 2.545759 39 H 6.413488 4.488413 4.495865 2.344382 3.920355 40 H 6.938324 2.580921 2.606896 5.831411 4.982446 41 H 8.317807 5.190555 2.588559 4.773378 5.436453 42 H 5.663614 2.948873 5.835297 4.871980 2.129250 43 H 2.453450 6.800072 11.076524 6.085734 6.612031 44 H 7.964284 5.984452 6.601537 4.685588 3.126338 45 H 4.431237 8.694138 12.634212 6.992467 8.053154 46 H 4.896687 7.408985 10.089022 3.905266 6.074337 47 H 6.782670 10.854992 14.494889 8.465736 9.770510 48 H 7.114456 9.877180 12.357475 6.183205 8.238239 6 7 8 9 10 6 N 0.000000 7 N 5.213030 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611935 10.915065 12.999601 0.000000 10 C 3.206882 2.970232 4.412212 10.356039 0.000000 11 C 2.485937 4.469583 5.834615 10.039349 1.555972 12 C 3.570977 2.425989 3.601392 10.420270 1.547642 13 C 4.644543 3.296825 4.152699 11.784453 1.531779 14 C 2.988898 5.398866 6.897973 10.052154 2.545247 15 C 1.294836 4.943180 6.469116 8.866297 2.533184 16 C 5.509678 4.078856 4.236195 12.895693 2.562384 17 C 5.449969 3.631913 4.538962 12.153007 2.550188 18 C 1.380146 6.083399 7.830947 6.863178 4.398810 19 C 6.836028 4.971720 4.698936 14.188378 3.855027 20 C 6.787096 4.600593 4.975259 13.505612 3.841294 21 C 6.083268 2.198704 1.321112 12.468768 3.526667 22 C 2.314811 6.483271 7.928772 7.765428 4.756478 23 C 7.360228 5.165081 5.029902 14.439216 4.321658 24 C 2.458583 6.850412 8.760834 5.388365 5.516181 25 C 6.519634 1.322211 1.355001 12.063605 4.072532 26 C 3.738128 8.050609 9.872784 4.831490 6.807084 27 C 2.836728 6.661482 8.755202 4.834419 5.569680 28 C 4.875248 8.935522 10.846574 3.508631 7.909182 29 C 4.221002 7.702989 9.836993 3.510696 6.868985 30 C 5.067929 8.779928 10.830057 2.596128 7.935770 31 C 6.472269 9.935687 12.011112 1.157693 9.264846 32 H 3.327987 4.937063 5.916053 10.937982 2.141586 33 H 3.008480 2.718533 4.206163 9.441009 2.157512 34 H 3.970277 3.301659 3.915421 11.023449 2.200257 35 H 2.739540 5.327524 7.091279 9.251122 2.806107 36 H 4.027288 5.484963 6.791281 11.008424 2.765078 37 H 3.217704 6.406601 7.851174 10.085474 3.493784 38 H 3.787319 2.055986 4.156653 9.706724 1.936222 39 H 5.211059 3.592984 4.925127 11.439171 2.720076 40 H 7.578511 5.772208 5.175249 15.037600 4.716122 41 H 7.525458 5.219539 5.625366 13.909766 4.717131 42 H 6.380249 3.225978 2.153127 13.024846 3.915780 43 H 3.357114 7.312631 8.653654 7.729470 5.767024 44 H 7.255875 2.101734 2.149595 12.312970 4.911034 45 H 4.091243 8.449709 10.113271 5.636342 7.096414 46 H 2.460347 5.891833 8.049267 5.655991 4.780344 47 H 5.841311 9.895419 11.743846 3.485312 8.892958 48 H 4.856573 7.845641 10.043680 3.488452 7.200771 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861011 4.489591 17 C 3.542057 3.664404 1.395382 3.579566 4.885486 18 C 3.669599 4.402617 5.874946 4.267588 2.215948 19 C 4.442734 4.372972 2.449243 4.874261 5.824135 20 C 4.716669 4.819875 2.436325 4.643605 6.140348 21 C 4.798555 2.529156 3.432011 6.006002 5.385180 22 C 3.914222 4.490106 6.155119 4.777228 2.434981 23 C 5.055258 5.077692 2.789881 5.174562 6.508719 24 C 4.936171 5.543193 7.011898 5.306602 3.583484 25 C 5.598205 3.471860 4.012542 6.514085 6.175618 26 C 6.157463 6.692703 8.310452 6.564353 4.720324 27 C 5.214991 5.784374 7.011214 5.353007 4.121103 28 C 7.350320 7.827038 9.413136 7.635978 5.970099 29 C 6.577808 7.063628 8.284038 6.618813 5.506839 30 C 7.530644 7.988504 9.401573 7.659499 6.298418 31 C 8.914323 9.324830 10.709421 8.971029 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634325 34 H 2.720605 1.090055 2.898664 4.204883 3.016953 35 H 2.157481 4.159946 3.523220 1.090374 2.728725 36 H 2.170180 4.240168 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014274 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756875 3.746364 39 H 3.722612 3.918788 2.131554 3.558782 4.902928 40 H 5.163318 5.044050 3.425830 5.671126 6.474745 41 H 5.596470 5.740628 3.423493 5.335345 6.995431 42 H 4.941304 2.862469 3.749857 6.234152 5.516854 43 H 4.949645 5.348132 7.151084 5.826770 3.494798 44 H 6.458200 4.454804 4.800436 7.240783 7.035366 45 H 6.334842 6.870393 8.579520 6.860290 4.840772 46 H 4.564541 5.169260 6.155758 4.606573 3.715709 47 H 8.289916 8.738975 10.402935 8.606410 6.867296 48 H 7.048053 7.497520 8.533767 6.958034 6.144068 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766193 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395264 4.195139 6.845476 4.125613 4.815656 22 C 6.639807 7.243172 1.368151 7.994420 8.515092 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899686 7.743324 1.475005 9.248447 9.114735 25 C 4.528074 4.168433 7.366843 5.127894 4.802069 26 C 9.115707 9.104479 2.508687 10.478130 10.471447 27 C 8.083093 7.509235 2.482379 9.381954 8.883230 28 C 10.309372 10.096715 3.779165 11.663757 11.475747 29 C 9.405361 8.679568 3.761820 10.686192 10.041446 30 C 10.439415 9.907368 4.267074 11.758593 11.281675 31 C 11.792810 11.132540 5.705492 13.096806 12.495905 32 H 2.764084 3.831339 4.316128 3.979552 4.794497 33 H 4.122070 4.472017 3.633005 5.449173 5.724041 34 H 2.942731 4.213629 4.649263 4.232335 5.214208 35 H 4.573038 3.784625 4.058825 5.593234 4.949806 36 H 3.411235 2.946142 5.332220 4.186746 3.798867 37 H 4.591618 4.581284 4.295048 5.548308 5.534791 38 H 3.968101 2.869797 4.905272 5.021222 4.183400 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325605 4.698802 7.067322 3.990327 5.210507 43 H 7.553862 8.277738 2.212283 8.899485 9.537670 44 H 5.402881 4.689231 8.110830 5.874910 5.206810 45 H 9.241426 9.497643 2.735821 10.606276 10.838646 46 H 7.310421 6.540994 2.668080 8.565046 7.904689 47 H 11.247505 11.131473 4.656821 12.610473 12.508949 48 H 9.743503 8.762313 4.632233 10.969248 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.762105 8.816985 0.000000 24 C 7.901852 2.538140 9.764026 0.000000 25 C 2.088854 7.688325 5.225827 8.135785 0.000000 26 C 8.987623 3.027547 11.067959 1.400712 9.302563 27 C 8.057280 3.765486 9.706739 1.400392 7.941379 28 C 10.057389 4.409036 12.169331 2.421374 10.168787 29 C 9.233045 4.947565 10.940981 2.420740 8.936055 30 C 10.168146 5.206445 12.112119 2.792238 10.002150 31 C 11.427117 6.620815 13.389053 4.230673 11.116527 32 H 4.774402 4.233343 4.826709 5.696608 5.926570 33 H 3.249125 3.803882 6.104295 4.655696 3.886930 34 H 2.645452 4.416695 5.193216 5.935347 4.133626 35 H 6.318067 4.859674 5.718608 4.846712 6.505313 36 H 5.991695 5.799787 4.319034 6.367230 6.458168 37 H 6.878986 4.684613 5.937453 5.333843 7.534819 38 H 3.772113 5.614024 5.071898 5.602340 3.255206 39 H 4.692586 7.214049 3.374032 7.352010 4.258933 40 H 4.573316 8.508902 2.162246 9.975554 5.821598 41 H 5.656079 9.385066 2.140269 9.782905 5.322692 42 H 1.081180 6.835801 4.883550 8.238891 3.149780 43 H 7.533681 1.079755 9.785982 2.942352 8.472272 44 H 3.132769 8.540826 5.760219 8.750988 1.080327 45 H 9.139587 2.733125 11.313742 2.160954 9.676977 46 H 7.408413 4.024981 8.793191 2.145000 7.176659 47 H 10.934857 5.075452 13.165315 3.406412 11.108079 48 H 9.558247 5.889554 11.092601 3.405887 9.034457 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722215 3.724317 2.455736 2.456614 1.438435 32 H 6.808084 6.145207 8.076338 7.524008 8.389055 33 H 5.762432 4.920484 6.855359 6.162467 7.026980 34 H 6.969706 6.395055 8.198062 7.714367 8.525853 35 H 6.166456 4.641342 7.104291 5.823522 6.957305 36 H 7.644653 6.332798 8.698417 7.566130 8.664102 37 H 6.465148 5.533057 7.557166 6.773122 7.691345 38 H 6.942734 5.234938 7.799440 6.320862 7.528896 39 H 8.742879 6.938967 9.627169 8.017320 9.304921 40 H 11.146986 10.216036 12.381074 11.547102 12.564310 41 H 11.163826 9.421956 12.094901 10.501548 11.793961 42 H 9.254920 8.557009 10.405147 9.788168 10.647105 43 H 2.921787 4.302933 4.252730 5.302103 5.281056 44 H 9.923922 8.412399 10.688737 9.297122 10.401715 45 H 1.084787 3.403139 2.134882 3.873731 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350957 3.339253 0.000000 34 H 9.903381 2.571710 1.783319 0.000000 35 H 8.205769 3.061775 4.243982 4.689974 0.000000 36 H 9.947356 2.508141 4.738791 4.530843 1.778305 37 H 9.003865 2.491090 4.902688 4.834319 1.775048 38 H 8.707045 4.038077 2.552165 3.501181 3.437443 39 H 10.461387 4.281573 4.512043 4.671559 3.441020 40 H 13.929016 4.518520 6.127574 4.698459 6.482430 41 H 12.944384 5.766877 6.579902 6.222660 5.499216 42 H 11.953252 4.682257 3.641794 2.538197 6.704510 43 H 6.623939 5.170863 4.620503 5.178656 5.922196 44 H 11.427157 6.866352 4.775776 5.185238 7.120092 45 H 4.588470 6.831257 5.977633 6.980139 6.623230 46 H 4.604582 5.578301 4.409512 5.890674 3.798471 47 H 2.671783 8.954814 7.755270 9.041890 8.119818 48 H 2.672732 8.058487 6.643997 8.252439 6.052100 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060519 4.610972 2.410148 0.000000 40 H 5.014058 6.223895 5.995100 4.955109 0.000000 41 H 4.447173 6.218918 4.745805 2.505543 4.295545 42 H 6.216398 6.996435 4.582060 5.353151 4.200745 43 H 6.845477 5.663110 6.591552 8.268992 9.347211 44 H 7.142481 8.295393 3.773780 4.623086 6.596862 45 H 7.947934 6.665409 7.468827 9.248045 11.187215 46 H 5.510842 4.938852 4.308386 5.914427 9.450811 47 H 9.680935 8.464186 8.835971 10.687822 13.290747 48 H 7.818540 7.195747 6.409038 7.994770 11.886864 41 42 43 44 45 41 H 0.000000 42 H 6.136540 0.000000 43 H 10.426693 7.484592 0.000000 44 H 5.529349 4.165667 9.327962 0.000000 45 H 11.602002 9.284469 2.275453 10.377642 0.000000 46 H 8.398308 7.975563 4.768219 7.616851 4.293026 47 H 13.148798 11.235912 4.712153 11.638113 2.464148 48 H 10.446142 10.204679 6.321631 9.280229 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891722 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229678839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1469 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1533 404. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000063 -0.000003012 -0.000001687 2 9 0.000000061 -0.000002342 -0.000000935 3 9 0.000000078 0.000001189 -0.000001063 4 8 -0.000000026 0.000001391 0.000000461 5 7 -0.000000156 -0.000001100 0.000002478 6 7 0.000000148 -0.000000190 -0.000001077 7 7 -0.000000115 0.000000316 0.000003342 8 7 -0.000000250 -0.000001195 0.000004223 9 7 -0.000000049 0.000002627 0.000001120 10 6 0.000000010 0.000000032 -0.000000108 11 6 0.000000109 -0.000000415 -0.000001688 12 6 -0.000000074 -0.000001365 0.000001048 13 6 0.000000054 0.000000350 -0.000000332 14 6 0.000000186 0.000001015 -0.000002795 15 6 0.000000062 -0.000001051 -0.000001469 16 6 0.000000025 -0.000000843 -0.000000779 17 6 0.000000005 0.000001837 -0.000000227 18 6 0.000000104 -0.000001085 -0.000000989 19 6 0.000000029 -0.000000617 -0.000001051 20 6 0.000000025 0.000002145 -0.000000424 21 6 -0.000000283 -0.000001911 0.000002928 22 6 0.000000051 -0.000002618 -0.000001323 23 6 0.000000077 0.000000891 -0.000000828 24 6 0.000000008 -0.000000292 -0.000000536 25 6 -0.000000324 0.000000019 0.000004265 26 6 -0.000000054 -0.000001121 -0.000000641 27 6 -0.000000014 0.000001266 0.000000092 28 6 0.000000027 -0.000000390 -0.000000117 29 6 -0.000000157 0.000002055 0.000000385 30 6 -0.000000082 0.000001206 0.000000360 31 6 0.000000143 0.000002075 0.000000706 32 1 0.000000126 -0.000001368 -0.000002201 33 1 -0.000000100 -0.000001346 0.000001437 34 1 -0.000000046 -0.000002469 0.000000594 35 1 0.000000157 0.000001924 -0.000002310 36 1 0.000000199 0.000001443 -0.000002988 37 1 0.000000258 0.000000649 -0.000003933 38 1 -0.000000084 0.000001476 0.000001573 39 1 0.000000006 0.000002786 0.000000115 40 1 0.000000082 -0.000001569 -0.000001345 41 1 0.000000043 0.000003314 -0.000000292 42 1 -0.000000161 -0.000003011 0.000002428 43 1 0.000000060 -0.000003571 -0.000001206 44 1 -0.000000323 0.000000998 0.000005215 45 1 0.000000063 -0.000002310 -0.000001073 46 1 0.000000018 0.000001891 0.000000089 47 1 0.000000049 -0.000000966 -0.000000287 48 1 -0.000000028 0.000003262 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005215 RMS 0.000001486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000054 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.23D-11 DEPred=-2.08D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00159 0.00295 0.00372 0.00585 0.00627 Eigenvalues --- 0.00931 0.01073 0.01259 0.01487 0.01522 Eigenvalues --- 0.01794 0.01878 0.01959 0.02092 0.02114 Eigenvalues --- 0.02147 0.02159 0.02180 0.02190 0.02199 Eigenvalues --- 0.02208 0.02217 0.02221 0.02238 0.02269 Eigenvalues --- 0.02274 0.02281 0.02308 0.02447 0.02506 Eigenvalues --- 0.02609 0.02701 0.03066 0.03698 0.04068 Eigenvalues --- 0.04573 0.04880 0.05194 0.05528 0.05622 Eigenvalues --- 0.05735 0.05773 0.05982 0.06385 0.06896 Eigenvalues --- 0.07639 0.08405 0.08566 0.09317 0.12663 Eigenvalues --- 0.14722 0.14984 0.15678 0.15964 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16058 0.16086 0.16105 0.16282 0.17503 Eigenvalues --- 0.17796 0.19396 0.21399 0.21902 0.22276 Eigenvalues --- 0.22581 0.22774 0.23482 0.24091 0.24128 Eigenvalues --- 0.24460 0.24833 0.24922 0.25054 0.25123 Eigenvalues --- 0.25389 0.25875 0.26339 0.27236 0.27694 Eigenvalues --- 0.28748 0.29030 0.29598 0.30762 0.31567 Eigenvalues --- 0.32750 0.33494 0.34076 0.34274 0.34497 Eigenvalues --- 0.34539 0.34574 0.34619 0.34929 0.35254 Eigenvalues --- 0.35437 0.35478 0.35520 0.35565 0.35621 Eigenvalues --- 0.35649 0.35740 0.35940 0.36158 0.36297 Eigenvalues --- 0.37150 0.39785 0.41908 0.42258 0.42599 Eigenvalues --- 0.43153 0.43573 0.44843 0.45856 0.46529 Eigenvalues --- 0.46764 0.46925 0.47467 0.47620 0.48036 Eigenvalues --- 0.48147 0.49069 0.50041 0.50760 0.52560 Eigenvalues --- 0.52923 0.53896 0.55248 0.56707 0.61585 Eigenvalues --- 0.64497 0.65816 1.29607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.51145656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58866773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 -0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 -0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 -0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 0.00000 0.00000 1.87716 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 0.00000 0.00000 2.06730 A61 2.08303 0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A67 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12438 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07809 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 0.00000 0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 0.00000 0.00000 2.10367 A80 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 -0.00000 0.00000 0.00000 0.00000 2.09854 A82 2.09114 0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 0.00001 0.00001 3.14132 D1 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 -0.00000 0.00000 -0.00000 -0.00000 -3.13368 D3 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 0.00000 0.00000 -0.00001 -0.00001 3.12562 D5 -2.88317 -0.00000 0.00000 0.00001 0.00001 -2.88316 D6 -0.80422 0.00000 0.00000 0.00001 0.00001 -0.80422 D7 1.31948 0.00000 0.00000 0.00000 0.00000 1.31949 D8 3.02901 -0.00000 0.00000 -0.00001 -0.00001 3.02900 D9 0.01511 -0.00000 0.00000 -0.00000 -0.00000 0.01511 D10 -1.02198 -0.00000 0.00000 -0.00001 -0.00001 -1.02199 D11 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0.00000 0.00000 0.00001 0.00001 0.02355 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00001 0.00001 -3.11838 D105 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00001 -0.00001 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00001 -0.00001 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.779443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745252 -1.570247 2.611284 2 9 0 -3.549746 -0.898629 1.750508 3 9 0 -6.946871 -0.979049 -1.466066 4 8 0 -0.786283 0.289496 -1.237552 5 7 0 -2.181906 2.002424 0.774046 6 7 0 1.563632 -1.046313 0.241181 7 7 0 -1.975609 2.737081 -0.338034 8 7 0 -3.800830 3.472913 0.762429 9 7 0 8.679472 0.813890 -1.719952 10 6 0 -1.504200 -0.187914 -0.127168 11 6 0 -0.870556 -1.549394 0.280161 12 6 0 -1.370808 0.828627 1.032163 13 6 0 -2.977449 -0.400217 -0.488846 14 6 0 -0.778636 -2.495172 -0.919882 15 6 0 0.492560 -1.364290 0.895624 16 6 0 -3.933675 -0.750503 0.461858 17 6 0 -3.426298 -0.253472 -1.801893 18 6 0 2.660460 -0.940675 1.072213 19 6 0 -5.271355 -0.950473 0.169946 20 6 0 -4.760410 -0.446055 -2.148554 21 6 0 -3.280137 2.444250 1.407463 22 6 0 2.403998 -1.185963 2.393537 23 6 0 -5.659027 -0.791082 -1.152020 24 6 0 3.964022 -0.574784 0.486989 25 6 0 -2.969861 3.607831 -0.299323 26 6 0 5.149489 -0.668261 1.227207 27 6 0 4.019611 -0.123443 -0.837510 28 6 0 6.364297 -0.310027 0.664847 29 6 0 5.230603 0.235733 -1.410066 30 6 0 6.406791 0.144741 -0.658329 31 6 0 7.665786 0.515487 -1.247036 32 1 0 -1.528063 -1.981987 1.042074 33 1 0 -0.323316 1.131723 1.105280 34 1 0 -1.695461 0.405594 1.982880 35 1 0 -0.109859 -2.072023 -1.669948 36 1 0 -1.764800 -2.646814 -1.364734 37 1 0 -0.385474 -3.463398 -0.602752 38 1 0 -1.011309 1.229692 -1.350445 39 1 0 -2.700287 0.009863 -2.562138 40 1 0 -5.980349 -1.217507 0.943266 41 1 0 -5.107027 -0.333112 -3.168529 42 1 0 -3.647058 1.993275 2.319022 43 1 0 3.081736 -1.154165 3.233495 44 1 0 -3.091974 4.364678 -1.060491 45 1 0 5.129115 -1.036130 2.247511 46 1 0 3.099802 -0.057601 -1.406862 47 1 0 7.281046 -0.385311 1.238716 48 1 0 5.272559 0.587529 -2.434795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431593 0.000000 3 F 8.725999 4.679025 0.000000 4 O 4.540681 4.239915 6.293987 0.000000 5 N 4.970682 3.352697 6.050800 2.988046 0.000000 6 N 2.561570 5.333528 8.680316 3.081094 4.858787 7 N 5.886819 4.478649 6.308369 2.866061 1.348703 8 N 7.036945 4.488844 5.889289 4.818876 2.187096 9 N 9.348559 12.826948 15.730915 9.492535 11.207238 10 C 3.803945 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347930 2.385806 3.818243 12 C 3.567342 2.871795 6.371917 2.404982 1.449933 13 C 4.983802 2.364454 4.128718 2.416087 2.828511 14 C 3.955611 4.166412 6.375271 2.802739 5.006689 15 C 1.746356 4.157873 7.814802 2.986786 4.301432 16 C 5.213863 1.352761 3.584477 3.725007 3.277921 17 C 6.213844 3.612620 3.610218 2.753720 3.643218 18 C 2.536359 6.247280 9.937059 4.327628 5.674438 19 C 6.522562 2.337692 2.341945 4.861527 4.316160 20 C 7.364250 4.107702 2.351698 4.143024 4.602752 21 C 5.811122 3.371233 5.781097 4.225918 1.342587 22 C 1.716544 5.995257 10.118206 5.053679 5.815417 23 C 7.468892 3.589610 1.338842 4.991854 4.858372 24 C 3.982971 7.626144 11.091684 5.127028 6.670595 25 C 7.006154 4.984602 6.182019 4.081622 2.085743 26 C 4.703886 8.718005 12.396461 6.498132 7.815835 27 C 4.970799 8.037034 11.017752 4.840161 6.750943 28 C 6.078687 9.990664 13.497244 7.423567 8.854205 29 C 6.288974 9.400561 12.238044 6.019599 7.926969 30 C 6.759036 10.296783 13.425186 7.217808 8.903280 31 C 8.193333 11.695006 14.690520 8.455095 10.162323 32 H 2.792832 2.400573 6.054761 3.302509 4.046590 33 H 3.272694 3.866329 7.412062 2.532301 2.078989 34 H 3.202487 2.278896 6.433488 3.348323 2.061013 35 H 4.394535 4.990912 6.926825 2.494251 5.183398 36 H 4.823699 3.993360 5.444775 3.097674 5.134567 37 H 3.897768 4.704094 7.068892 3.827248 5.915907 38 H 5.159502 4.537546 6.334257 0.973320 2.545756 39 H 6.413484 4.488413 4.495865 2.344383 3.920349 40 H 6.938330 2.580921 2.606897 5.831411 4.982445 41 H 8.317807 5.190555 2.588559 4.773379 5.436448 42 H 5.663612 2.948861 5.835269 4.871973 2.129250 43 H 2.453452 6.800082 11.076529 6.085720 6.612025 44 H 7.964268 5.984452 6.601525 4.685582 3.126338 45 H 4.431237 8.694167 12.634214 6.992487 8.053257 46 H 4.896682 7.408968 10.089015 3.905227 6.074250 47 H 6.782670 10.855021 14.494895 8.465758 9.770602 48 H 7.114451 9.877171 12.357471 6.183185 8.238182 6 7 8 9 10 6 N 0.000000 7 N 5.213041 0.000000 8 N 7.033674 2.254750 0.000000 9 N 7.611937 10.915087 12.999637 0.000000 10 C 3.206887 2.970233 4.412204 10.356049 0.000000 11 C 2.485937 4.469583 5.834609 10.039353 1.555972 12 C 3.570993 2.425988 3.601391 10.420292 1.547642 13 C 4.644545 3.296827 4.152684 11.784460 1.531779 14 C 2.988893 5.398867 6.897962 10.052155 2.545247 15 C 1.294836 4.943179 6.469117 8.866298 2.533183 16 C 5.509682 4.078859 4.236182 12.895701 2.562383 17 C 5.449968 3.631913 4.538939 12.153010 2.550188 18 C 1.380146 6.083405 7.830964 6.863177 4.398813 19 C 6.836031 4.971724 4.698917 14.188385 3.855026 20 C 6.787094 4.600593 4.975231 13.505613 3.841294 21 C 6.083285 2.198705 1.321112 12.468804 3.526661 22 C 2.314811 6.483263 7.928778 7.765423 4.756476 23 C 7.360229 5.165083 5.029877 14.439220 4.321657 24 C 2.458584 6.850426 8.760859 5.388365 5.516187 25 C 6.519645 1.322211 1.355002 12.063634 4.072527 26 C 3.738120 8.050674 9.872870 4.831491 6.807103 27 C 2.836740 6.661436 8.755163 4.834419 5.569670 28 C 4.875243 8.935585 10.846657 3.508631 7.909200 29 C 4.221011 7.702953 9.836964 3.510697 6.868980 30 C 5.067930 8.779945 10.830088 2.596129 7.935778 31 C 6.472271 9.935707 12.011146 1.157693 9.264855 32 H 3.327986 4.937064 5.916047 10.937984 2.141587 33 H 3.008502 2.718529 4.206165 9.441035 2.157512 34 H 3.970295 3.301659 3.915421 11.023472 2.200258 35 H 2.739538 5.327523 7.091266 9.251126 2.806105 36 H 4.027285 5.484968 6.791266 11.008427 2.765080 37 H 3.217691 6.406602 7.851165 10.085464 3.493784 38 H 3.787321 2.055984 4.156646 9.706733 1.936222 39 H 5.211057 3.592981 4.925104 11.439172 2.720076 40 H 7.578515 5.772213 5.175234 15.037608 4.716121 41 H 7.525455 5.219537 5.625336 13.909765 4.717131 42 H 6.380268 3.225978 2.153127 13.024884 3.915772 43 H 3.357114 7.312616 8.653655 7.729458 5.767019 44 H 7.255884 2.101734 2.149595 12.312999 4.911030 45 H 4.091226 8.449809 10.113400 5.636345 7.096439 46 H 2.460369 5.891726 8.049167 5.655992 4.780318 47 H 5.841303 9.895511 11.743965 3.485312 8.892983 48 H 4.856586 7.845567 10.043609 3.488452 7.200758 11 12 13 14 15 11 C 0.000000 12 C 2.543766 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899845 3.067476 0.000000 15 C 1.507031 2.880914 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861004 4.489593 17 C 3.542059 3.664403 1.395382 3.579564 4.885485 18 C 3.669599 4.402630 5.874948 4.267585 2.215947 19 C 4.442734 4.372972 2.449243 4.874254 5.824137 20 C 4.716670 4.819873 2.436325 4.643602 6.140348 21 C 4.798551 2.529156 3.431997 6.005992 5.385184 22 C 3.914223 4.490108 6.155119 4.777230 2.434982 23 C 5.055259 5.077690 2.789881 5.174557 6.508721 24 C 4.936171 5.543211 7.011901 5.306598 3.583483 25 C 5.598201 3.471859 4.012534 6.514078 6.175617 26 C 6.157453 6.692756 8.310464 6.564317 4.720317 27 C 5.215002 5.784352 7.011207 5.353041 4.121109 28 C 7.350314 7.827088 9.413149 7.635949 5.970094 29 C 6.577818 7.063613 8.284033 6.618842 5.506844 30 C 7.530646 7.988523 9.401578 7.659498 6.298418 31 C 8.914326 9.324851 10.709427 8.971029 7.718791 32 H 1.095429 2.815027 2.635608 2.162006 2.117998 33 H 2.858091 1.092910 3.454346 4.178872 2.634329 34 H 2.720607 1.090055 2.898664 4.204884 3.016961 35 H 2.157481 4.159948 3.523211 1.090374 2.728728 36 H 2.170180 4.240169 2.699054 1.092432 3.442348 37 H 2.162926 4.697373 4.014273 1.092066 2.724396 38 H 3.225214 2.442726 2.695305 3.756879 3.746357 39 H 3.722614 3.918786 2.131555 3.558785 4.902926 40 H 5.163317 5.044049 3.425830 5.671117 6.474748 41 H 5.596471 5.740626 3.423493 5.335343 6.995430 42 H 4.941298 2.862469 3.749840 6.234141 5.516860 43 H 4.949647 5.348128 7.151083 5.826776 3.494800 44 H 6.458196 4.454803 4.800429 7.240777 7.035364 45 H 6.334821 6.870472 8.579535 6.860226 4.840757 46 H 4.564563 5.169197 6.155739 4.606645 3.715722 47 H 8.289905 8.739043 10.402952 8.606365 6.867288 48 H 7.048070 7.497483 8.533757 6.958086 6.144077 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625052 6.766192 0.000000 19 C 1.383687 2.788941 7.982974 0.000000 20 C 2.755074 1.391803 8.104770 2.427126 0.000000 21 C 3.395251 4.195120 6.845495 4.125596 4.815634 22 C 6.639812 7.243170 1.368150 7.994426 8.515091 23 C 2.362856 2.386722 8.612982 1.386827 1.385510 24 C 7.899692 7.743323 1.475005 9.248451 9.114734 25 C 4.528069 4.168418 7.366853 5.127887 4.802053 26 C 9.115722 9.104484 2.508685 10.478141 10.471448 27 C 8.083088 7.509227 2.482378 9.381950 8.883224 28 C 10.309387 10.096720 3.779164 11.663769 11.475750 29 C 9.405358 8.679562 3.761819 10.686190 10.041441 30 C 10.439421 9.907368 4.267072 11.758598 11.281674 31 C 11.792818 11.132543 5.705490 13.096813 12.495905 32 H 2.764086 3.831345 4.316128 3.979556 4.794503 33 H 4.122070 4.472015 3.633021 5.449173 5.724039 34 H 2.942732 4.213629 4.649280 4.232336 5.214208 35 H 4.573028 3.784615 4.058825 5.593222 4.949794 36 H 3.411224 2.946145 5.332217 4.186734 3.798867 37 H 4.591615 4.581285 4.295038 5.548305 5.534792 38 H 3.968103 2.869801 4.905267 5.021225 4.183404 39 H 3.353201 1.083702 6.545963 3.872585 2.150121 40 H 2.153769 3.871490 8.646203 1.082592 3.412146 41 H 3.838057 2.167692 8.870562 3.399051 1.083166 42 H 3.325587 4.698781 7.067346 3.990303 5.210482 43 H 7.553867 8.277734 2.212281 8.899492 9.537668 44 H 5.402878 4.689217 8.110838 5.874905 5.206795 45 H 9.241445 9.497648 2.735817 10.606290 10.838647 46 H 7.310406 6.540979 2.668081 8.565035 7.904678 47 H 11.247526 11.131482 4.656820 12.610489 12.508954 48 H 9.743494 8.762304 4.632233 10.969241 10.090129 21 22 23 24 25 21 C 0.000000 22 C 6.816171 0.000000 23 C 4.762084 8.816988 0.000000 24 C 7.901879 2.538137 9.764027 0.000000 25 C 2.088854 7.688323 5.225815 8.135803 0.000000 26 C 8.987704 3.027551 11.067964 1.400711 9.302640 27 C 8.057250 3.765477 9.706734 1.400392 7.941333 28 C 10.057467 4.409037 12.169337 2.421373 10.168862 29 C 9.233024 4.947556 10.940978 2.420740 8.936018 30 C 10.168177 5.206440 12.112121 2.792237 10.002174 31 C 11.427149 6.620810 13.389056 4.230673 11.116553 32 H 4.774396 4.233344 4.826714 5.696608 5.926567 33 H 3.249129 3.803881 6.104294 4.655719 3.886930 34 H 2.645453 4.416702 5.193216 5.935368 4.133626 35 H 6.318058 4.859679 5.718595 4.846711 6.505303 36 H 5.991682 5.799789 4.319027 6.367228 6.458162 37 H 6.878979 4.684614 5.937452 5.333830 7.534813 38 H 3.772107 5.614010 5.071902 5.602340 3.255200 39 H 4.692568 7.214044 3.374032 7.352006 4.258917 40 H 4.573302 8.508910 2.162246 9.975560 5.821594 41 H 5.656056 9.385064 2.140269 9.782901 5.322674 42 H 1.081180 6.835816 4.883523 8.238921 3.149781 43 H 7.533686 1.079755 9.785986 2.942347 8.472263 44 H 3.132769 8.540821 5.760209 8.751004 1.080326 45 H 9.139707 2.733137 11.313747 2.160953 9.677094 46 H 7.408327 4.024969 8.793181 2.145000 7.176549 47 H 10.934966 5.075456 13.165324 3.406411 11.108188 48 H 9.558189 5.889542 11.092595 3.405887 9.034376 26 27 28 29 30 26 C 0.000000 27 C 2.415887 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789085 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808072 6.145218 8.076330 7.524017 8.389055 33 H 5.762500 4.920456 6.855421 6.162449 7.027004 34 H 6.969760 6.395039 8.198112 7.714357 8.525874 35 H 6.166425 4.641383 7.104266 5.823557 6.957308 36 H 7.644620 6.332833 8.698390 7.566161 8.664103 37 H 6.465088 5.533099 7.557114 6.773157 7.691334 38 H 6.942762 5.234904 7.799468 6.320837 7.528900 39 H 8.742881 6.938957 9.627172 8.017313 9.304920 40 H 11.146999 10.216033 12.381087 11.547100 12.564317 41 H 11.163823 9.421949 12.094899 10.501542 11.793958 42 H 9.255003 8.556985 10.405226 9.788152 10.647139 43 H 2.921796 4.302915 4.252731 5.302084 5.281045 44 H 9.923999 8.412347 10.688813 9.297080 10.401737 45 H 1.084787 3.403139 2.134884 3.873733 3.386860 46 H 3.392999 1.083764 3.874613 2.150899 3.396677 47 H 2.150285 3.875081 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153689 31 32 33 34 35 31 C 0.000000 32 H 9.798177 0.000000 33 H 8.350982 3.339252 0.000000 34 H 9.903403 2.571709 1.783319 0.000000 35 H 8.205774 3.061776 4.243989 4.689976 0.000000 36 H 9.947359 2.508139 4.738796 4.530841 1.778305 37 H 9.003856 2.491092 4.902691 4.834322 1.775047 38 H 8.707052 4.038077 2.552159 3.501179 3.437444 39 H 10.461387 4.281579 4.512041 4.671559 3.441013 40 H 13.929024 4.518522 6.127573 4.698459 6.482418 41 H 12.944382 5.766884 6.579900 6.222659 5.499204 42 H 11.953287 4.682248 3.641800 2.538198 6.704499 43 H 6.623927 5.170867 4.620493 5.178659 5.922203 44 H 11.427182 6.866350 4.775776 5.185238 7.120083 45 H 4.588472 6.831233 5.977732 6.980218 6.623172 46 H 4.604583 5.578323 4.409432 5.890624 3.798557 47 H 2.671783 8.954800 7.755354 9.041957 8.119778 48 H 2.672732 8.058504 6.643952 8.252410 6.052159 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949083 4.793309 0.000000 39 H 3.060530 4.610975 2.410151 0.000000 40 H 5.014044 6.223891 5.995103 4.955109 0.000000 41 H 4.447176 6.218920 4.745809 2.505542 4.295545 42 H 6.216380 6.996426 4.582054 5.353132 4.200723 43 H 6.845482 5.663117 6.591532 8.268984 9.347221 44 H 7.142477 8.295387 3.773775 4.623070 6.596858 45 H 7.947873 6.665308 7.468871 9.248046 11.187231 46 H 5.510912 4.938947 4.308311 5.914410 9.450800 47 H 9.680892 8.464110 8.836013 10.687827 13.290765 48 H 7.818595 7.195814 6.408992 7.994760 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136514 0.000000 43 H 10.426691 7.484605 0.000000 44 H 5.529331 4.165667 9.327949 0.000000 45 H 11.601997 9.284590 2.275490 10.377760 0.000000 46 H 8.398299 7.975489 4.768195 7.616733 4.293026 47 H 13.148798 11.236022 4.712162 11.638225 2.464151 48 H 10.446136 10.204630 6.321607 9.280139 4.957907 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891733 0.0619749 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2232378271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1469 492. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000084 -0.000003132 -0.000001848 2 9 -0.000000012 -0.000002363 -0.000001057 3 9 0.000000070 0.000001170 -0.000001058 4 8 0.000000065 0.000001304 0.000000426 5 7 -0.000000131 -0.000001098 0.000002430 6 7 0.000000374 -0.000000023 -0.000001234 7 7 -0.000000357 0.000000007 0.000003367 8 7 -0.000000372 -0.000000953 0.000003986 9 7 0.000000062 0.000002853 0.000001127 10 6 0.000000003 -0.000000044 -0.000000040 11 6 0.000000002 -0.000000329 -0.000001712 12 6 0.000000021 -0.000001260 0.000001206 13 6 0.000000055 0.000000426 -0.000000579 14 6 0.000000250 0.000000953 -0.000002810 15 6 -0.000000068 -0.000001083 -0.000001159 16 6 -0.000000100 -0.000000867 -0.000000635 17 6 0.000000106 0.000001822 -0.000000062 18 6 -0.000000083 -0.000001114 -0.000001125 19 6 0.000000226 -0.000000614 -0.000000882 20 6 -0.000000046 0.000002122 -0.000000348 21 6 0.000000108 -0.000002117 0.000002939 22 6 0.000000129 -0.000002654 -0.000001192 23 6 0.000000079 0.000000931 -0.000001005 24 6 -0.000000110 -0.000000232 -0.000000648 25 6 -0.000000448 0.000000329 0.000004519 26 6 0.000000070 -0.000001079 -0.000000590 27 6 -0.000000030 0.000001107 0.000000104 28 6 0.000000082 -0.000000308 -0.000000149 29 6 0.000000082 0.000002041 0.000000488 30 6 0.000000021 0.000001405 0.000000285 31 6 -0.000000252 0.000001600 0.000000786 32 1 0.000000159 -0.000001313 -0.000002240 33 1 -0.000000125 -0.000001379 0.000001481 34 1 -0.000000044 -0.000002506 0.000000515 35 1 0.000000158 0.000001952 -0.000002303 36 1 0.000000218 0.000001474 -0.000002962 37 1 0.000000247 0.000000649 -0.000003916 38 1 -0.000000161 0.000001481 0.000001510 39 1 0.000000034 0.000002764 0.000000127 40 1 0.000000048 -0.000001566 -0.000001374 41 1 0.000000018 0.000003307 -0.000000302 42 1 -0.000000199 -0.000002987 0.000002403 43 1 -0.000000002 -0.000003611 -0.000001195 44 1 -0.000000282 0.000001002 0.000005181 45 1 0.000000071 -0.000002200 -0.000001109 46 1 0.000000011 0.000001842 0.000000103 47 1 -0.000000004 -0.000000900 -0.000000326 48 1 -0.000000030 0.000003194 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005181 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000064 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 93 133 DE= 1.05D-11 DEPred=-4.78D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00302 0.00374 0.00573 0.00628 Eigenvalues --- 0.00919 0.01042 0.01213 0.01489 0.01518 Eigenvalues --- 0.01735 0.01856 0.01941 0.02092 0.02110 Eigenvalues --- 0.02147 0.02159 0.02182 0.02190 0.02198 Eigenvalues --- 0.02208 0.02217 0.02222 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02391 0.02501 Eigenvalues --- 0.02515 0.02707 0.03065 0.03784 0.04060 Eigenvalues --- 0.04819 0.04893 0.05217 0.05524 0.05572 Eigenvalues --- 0.05685 0.05758 0.05949 0.06427 0.06882 Eigenvalues --- 0.07609 0.08269 0.08416 0.09319 0.12671 Eigenvalues --- 0.14628 0.14984 0.15580 0.15944 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16043 0.16086 0.16116 0.16285 0.17474 Eigenvalues --- 0.17693 0.19341 0.21310 0.21902 0.22282 Eigenvalues --- 0.22586 0.22775 0.23456 0.24088 0.24120 Eigenvalues --- 0.24463 0.24699 0.24927 0.25039 0.25076 Eigenvalues --- 0.25423 0.25870 0.26256 0.26672 0.27691 Eigenvalues --- 0.28696 0.28979 0.29568 0.30982 0.31574 Eigenvalues --- 0.32681 0.33403 0.34097 0.34279 0.34499 Eigenvalues --- 0.34544 0.34576 0.34620 0.34928 0.35260 Eigenvalues --- 0.35442 0.35478 0.35514 0.35575 0.35624 Eigenvalues --- 0.35650 0.35743 0.35940 0.36127 0.36290 Eigenvalues --- 0.37015 0.39699 0.41898 0.42316 0.42589 Eigenvalues --- 0.43149 0.43614 0.44740 0.45887 0.46521 Eigenvalues --- 0.46746 0.46905 0.47453 0.47617 0.48070 Eigenvalues --- 0.48183 0.49113 0.50118 0.50947 0.52552 Eigenvalues --- 0.52927 0.53865 0.55238 0.56695 0.61668 Eigenvalues --- 0.64238 0.65599 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.95970050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44631511D-03 Quartic linear search produced a step of -0.60119. Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 -0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 -0.00000 -0.00000 0.00000 -0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 -0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 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0.00000 2.62072 R35 2.04580 -0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 0.00000 0.00000 -0.00000 0.00000 2.04689 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 -0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 -0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 -0.00000 -0.00000 0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 -0.00000 0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 0.00000 0.00000 1.55960 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.911648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570292 2.611270 2 9 0 -3.549742 -0.898629 1.750508 3 9 0 -6.946878 -0.979035 -1.466055 4 8 0 -0.786285 0.289493 -1.237560 5 7 0 -2.181894 2.002422 0.774049 6 7 0 1.563629 -1.046311 0.241178 7 7 0 -1.975600 2.737080 -0.338030 8 7 0 -3.800809 3.472921 0.762447 9 7 0 8.679465 0.813913 -1.719944 10 6 0 -1.504200 -0.187917 -0.127174 11 6 0 -0.870558 -1.549400 0.280149 12 6 0 -1.370799 0.828620 1.032159 13 6 0 -2.977451 -0.400215 -0.488847 14 6 0 -0.778638 -2.495173 -0.919898 15 6 0 0.492557 -1.364303 0.895615 16 6 0 -3.933675 -0.750500 0.461860 17 6 0 -3.426304 -0.253467 -1.801892 18 6 0 2.660456 -0.940685 1.072211 19 6 0 -5.271356 -0.950465 0.169951 20 6 0 -4.760417 -0.446046 -2.148549 21 6 0 -3.280118 2.444253 1.407475 22 6 0 2.403994 -1.186000 2.393530 23 6 0 -5.659033 -0.791072 -1.152013 24 6 0 3.964018 -0.574784 0.486991 25 6 0 -2.969846 3.607837 -0.299310 26 6 0 5.149477 -0.668199 1.227230 27 6 0 4.019614 -0.123498 -0.837526 28 6 0 6.364284 -0.309960 0.664870 29 6 0 5.230606 0.235682 -1.410081 30 6 0 6.406785 0.144751 -0.658325 31 6 0 7.665780 0.515502 -1.247031 32 1 0 -1.528067 -1.981995 1.042059 33 1 0 -0.323306 1.131711 1.105274 34 1 0 -1.695451 0.405585 1.982876 35 1 0 -0.109856 -2.072024 -1.669959 36 1 0 -1.764801 -2.646806 -1.364755 37 1 0 -0.385483 -3.463402 -0.602771 38 1 0 -1.011310 1.229690 -1.350451 39 1 0 -2.700294 0.009867 -2.562139 40 1 0 -5.980348 -1.217499 0.943273 41 1 0 -5.107038 -0.333101 -3.168523 42 1 0 -3.647035 1.993278 2.319035 43 1 0 3.081733 -1.154222 3.233489 44 1 0 -3.091959 4.364687 -1.060475 45 1 0 5.129099 -1.036018 2.247551 46 1 0 3.099812 -0.057702 -1.406893 47 1 0 7.281026 -0.385195 1.238756 48 1 0 5.272567 0.587435 -2.434825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970698 3.352697 6.050803 2.988046 0.000000 6 N 2.561569 5.333521 8.680316 3.081093 4.858772 7 N 5.886837 4.478649 6.308372 2.866062 1.348703 8 N 7.036959 4.488848 5.889303 4.818879 2.187096 9 N 9.348562 12.826938 15.730915 9.492530 11.207215 10 C 3.803954 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347929 2.385806 3.818243 12 C 3.567357 2.871795 6.371918 2.404982 1.449933 13 C 4.983805 2.364455 4.128718 2.416087 2.828512 14 C 3.955603 4.166418 6.375276 2.802736 5.006690 15 C 1.746355 4.157869 7.814801 2.986790 4.301430 16 C 5.213863 1.352761 3.584477 3.725007 3.277923 17 C 6.213847 3.612619 3.610218 2.753720 3.643221 18 C 2.536359 6.247273 9.937058 4.327633 5.674428 19 C 6.522559 2.337692 2.341945 4.861527 4.316162 20 C 7.364250 4.107702 2.351698 4.143023 4.602755 21 C 5.811134 3.371236 5.781107 4.225920 1.342587 22 C 1.716544 5.995251 10.118203 5.053690 5.815421 23 C 7.468890 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626135 11.091684 5.127030 6.670579 25 C 7.006171 4.984603 6.182028 4.081625 2.085743 26 C 4.703887 8.717989 12.396459 6.498126 7.815791 27 C 4.970801 8.037033 11.017755 4.840171 6.750956 28 C 6.078688 9.990649 13.497242 7.423559 8.854162 29 C 6.288976 9.400558 12.238046 6.019604 7.926976 30 C 6.759038 10.296774 13.425187 7.217806 8.903260 31 C 8.193335 11.694996 14.690520 8.455092 10.162301 32 H 2.792830 2.400573 6.054756 3.302509 4.046591 33 H 3.272714 3.866329 7.412063 2.532302 2.078989 34 H 3.202498 2.278895 6.433488 3.348323 2.061013 35 H 4.394526 4.990919 6.926837 2.494251 5.183399 36 H 4.823693 3.993370 5.444781 3.097665 5.134567 37 H 3.897754 4.704096 7.068892 3.827247 5.915907 38 H 5.159519 4.537546 6.334255 0.973320 2.545757 39 H 6.413489 4.488413 4.495865 2.344382 3.920352 40 H 6.938325 2.580921 2.606896 5.831411 4.982448 41 H 8.317808 5.190555 2.588559 4.773378 5.436452 42 H 5.663621 2.948866 5.835281 4.871975 2.129250 43 H 2.453451 6.800075 11.076526 6.085734 6.612035 44 H 7.964286 5.984454 6.601535 4.685584 3.126338 45 H 4.431237 8.694148 12.634212 6.992478 8.053194 46 H 4.896685 7.408975 10.089020 3.905249 6.074293 47 H 6.782670 10.855001 14.494892 8.465747 9.770544 48 H 7.114454 9.877173 12.357474 6.183195 8.238206 6 7 8 9 10 6 N 0.000000 7 N 5.213029 0.000000 8 N 7.033660 2.254750 0.000000 9 N 7.611935 10.915066 12.999608 0.000000 10 C 3.206883 2.970233 4.412208 10.356042 0.000000 11 C 2.485937 4.469583 5.834611 10.039351 1.555972 12 C 3.570978 2.425989 3.601391 10.420273 1.547642 13 C 4.644543 3.296828 4.152690 11.784456 1.531779 14 C 2.988898 5.398867 6.897967 10.052155 2.545247 15 C 1.294836 4.943179 6.469116 8.866297 2.533184 16 C 5.509678 4.078860 4.236188 12.895695 2.562384 17 C 5.449969 3.631915 4.538949 12.153010 2.550188 18 C 1.380146 6.083400 7.830953 6.863178 4.398811 19 C 6.836028 4.971725 4.698927 14.188380 3.855027 20 C 6.787096 4.600595 4.975244 13.505615 3.841294 21 C 6.083270 2.198704 1.321112 12.468776 3.526663 22 C 2.314811 6.483273 7.928780 7.765427 4.756480 23 C 7.360228 5.165085 5.029890 14.439218 4.321658 24 C 2.458583 6.850414 8.760841 5.388365 5.516183 25 C 6.519633 1.322211 1.355001 12.063609 4.072530 26 C 3.738125 8.050633 9.872817 4.831491 6.807092 27 C 2.836732 6.661456 8.755179 4.834419 5.569674 28 C 4.875246 8.935543 10.846604 3.508631 7.909189 29 C 4.221005 7.702966 9.836973 3.510697 6.868981 30 C 5.067929 8.779928 10.830064 2.596129 7.935772 31 C 6.472270 9.935688 12.011119 1.157693 9.264848 32 H 3.327987 4.937064 5.916050 10.937983 2.141587 33 H 3.008482 2.718531 4.206165 9.441013 2.157512 34 H 3.970280 3.301660 3.915421 11.023452 2.200258 35 H 2.739540 5.327525 7.091273 9.251123 2.806107 36 H 4.027288 5.484965 6.791273 11.008425 2.765078 37 H 3.217703 6.406602 7.851169 10.085474 3.493784 38 H 3.787318 2.055985 4.156648 9.706725 1.936222 39 H 5.211059 3.592984 4.925114 11.439173 2.720076 40 H 7.578511 5.772213 5.175242 15.037602 4.716122 41 H 7.525458 5.219540 5.625350 13.909769 4.717131 42 H 6.380252 3.225978 2.153127 13.024855 3.915775 43 H 3.357114 7.312633 8.653663 7.729467 5.767025 44 H 7.255873 2.101734 2.149595 12.312973 4.911032 45 H 4.091237 8.449748 10.113323 5.636343 7.096425 46 H 2.460354 5.891781 8.049217 5.655991 4.780330 47 H 5.841308 9.895453 11.743892 3.485312 8.892968 48 H 4.856577 7.845600 10.043641 3.488452 7.200763 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880911 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861010 4.489591 17 C 3.542058 3.664404 1.395382 3.579566 4.885486 18 C 3.669599 4.402620 5.874947 4.267587 2.215947 19 C 4.442734 4.372973 2.449243 4.874260 5.824135 20 C 4.716669 4.819874 2.436325 4.643605 6.140348 21 C 4.798552 2.529156 3.432002 6.005997 5.385181 22 C 3.914222 4.490111 6.155121 4.777226 2.434981 23 C 5.055258 5.077692 2.789881 5.174562 6.508719 24 C 4.936171 5.543196 7.011899 5.306601 3.583483 25 C 5.598203 3.471859 4.012538 6.514081 6.175618 26 C 6.157459 6.692722 8.310457 6.564338 4.720321 27 C 5.214995 5.784359 7.011210 5.353022 4.121105 28 C 7.350318 7.827055 9.413141 7.635967 5.970097 29 C 6.577811 7.063615 8.284035 6.618826 5.506841 30 C 7.530645 7.988506 9.401575 7.659499 6.298418 31 C 8.914324 9.324833 10.709423 8.971029 7.718790 32 H 1.095429 2.815029 2.635605 2.162006 2.117997 33 H 2.858089 1.092910 3.454346 4.178868 2.634326 34 H 2.720606 1.090055 2.898663 4.204883 3.016955 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697372 4.014274 1.092066 2.724397 38 H 3.225214 2.442728 2.695303 3.756876 3.746362 39 H 3.722613 3.918787 2.131554 3.558784 4.902928 40 H 5.163318 5.044051 3.425831 5.671124 6.474745 41 H 5.596470 5.740627 3.423493 5.335346 6.995431 42 H 4.941300 2.862469 3.749846 6.234146 5.516855 43 H 4.949645 5.348136 7.151085 5.826769 3.494799 44 H 6.458198 4.454804 4.800433 7.240780 7.035365 45 H 6.334834 6.870424 8.579526 6.860264 4.840766 46 H 4.564549 5.169227 6.155749 4.606604 3.715714 47 H 8.289912 8.739000 10.402942 8.606392 6.867293 48 H 7.048059 7.497497 8.533761 6.958057 6.144071 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766194 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395257 4.195128 6.845482 4.125604 4.815643 22 C 6.639809 7.243174 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899687 7.743325 1.475005 9.248448 9.114736 25 C 4.528073 4.168426 7.366847 5.127892 4.802062 26 C 9.115712 9.104482 2.508686 10.478133 10.471449 27 C 8.083090 7.509233 2.482378 9.381951 8.883229 28 C 10.309377 10.096719 3.779165 11.663761 11.475750 29 C 9.405358 8.679566 3.761819 10.686190 10.041446 30 C 10.439416 9.907369 4.267073 11.758594 11.281676 31 C 11.792812 11.132543 5.705491 13.096808 12.495907 32 H 2.764084 3.831341 4.316128 3.979552 4.794498 33 H 4.122070 4.472016 3.633009 5.449173 5.724040 34 H 2.942731 4.213629 4.649267 4.232335 5.214208 35 H 4.573037 3.784625 4.058823 5.593232 4.949806 36 H 3.411234 2.946143 5.332218 4.186744 3.798868 37 H 4.591617 4.581285 4.295045 5.548306 5.534792 38 H 3.968102 2.869799 4.905272 5.021224 4.183402 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325594 4.698789 7.067330 3.990313 5.210492 43 H 7.553864 8.277739 2.212283 8.899487 9.537671 44 H 5.402881 4.689225 8.110832 5.874910 5.206804 45 H 9.241433 9.497647 2.735820 10.606281 10.838648 46 H 7.310413 6.540989 2.668080 8.565040 7.904686 47 H 11.247513 11.131479 4.656821 12.610479 12.508953 48 H 9.743497 8.762310 4.632232 10.969244 10.090134 21 22 23 24 25 21 C 0.000000 22 C 6.816170 0.000000 23 C 4.762094 8.816986 0.000000 24 C 7.901859 2.538139 9.764026 0.000000 25 C 2.088854 7.688330 5.225823 8.135789 0.000000 26 C 8.987653 3.027548 11.067961 1.400712 9.302592 27 C 8.057261 3.765483 9.706737 1.400391 7.941353 28 C 10.057417 4.409037 12.169334 2.421374 10.168814 29 C 9.233029 4.947562 10.940980 2.420740 8.936031 30 C 10.168152 5.206443 12.112120 2.792238 10.002153 31 C 11.427124 6.620814 13.389055 4.230673 11.116531 32 H 4.774399 4.233343 4.826709 5.696608 5.926569 33 H 3.249127 3.803887 6.104295 4.655700 3.886931 34 H 2.645453 4.416700 5.193216 5.935351 4.133627 35 H 6.318063 4.859673 5.718607 4.846711 6.505309 36 H 5.991688 5.799786 4.319033 6.367229 6.458164 37 H 6.878982 4.684610 5.937452 5.333841 7.534816 38 H 3.772109 5.614023 5.071901 5.602340 3.255203 39 H 4.692575 7.214050 3.374032 7.352011 4.258925 40 H 4.573309 8.508904 2.162246 9.975555 5.821598 41 H 5.656066 9.385067 2.140268 9.782906 5.322684 42 H 1.081180 6.835811 4.883534 8.238899 3.149780 43 H 7.533691 1.079755 9.785984 2.942350 8.472277 44 H 3.132770 8.540830 5.760217 8.750991 1.080327 45 H 9.139635 2.733129 11.313744 2.160954 9.677024 46 H 7.408370 4.024976 8.793188 2.145000 7.176605 47 H 10.934899 5.075454 13.165319 3.406412 11.108121 48 H 9.558214 5.889549 11.092599 3.405887 9.034413 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808079 6.145211 8.076335 7.524011 8.389055 33 H 5.762456 4.920465 6.855380 6.162452 7.026983 34 H 6.969724 6.395042 8.198078 7.714356 8.525856 35 H 6.166442 4.641359 7.104279 5.823536 6.957306 36 H 7.644640 6.332812 8.698406 7.566143 8.664102 37 H 6.465126 5.533078 7.557147 6.773141 7.691344 38 H 6.942746 5.234922 7.799451 6.320849 7.528896 39 H 8.742882 6.938965 9.627173 8.017319 9.304923 40 H 11.146990 10.216033 12.381078 11.547100 12.564312 41 H 11.163827 9.421956 12.094903 10.501548 11.793963 42 H 9.254951 8.556993 10.405176 9.788154 10.647114 43 H 2.921790 4.302926 4.252731 5.302097 5.281053 44 H 9.923951 8.412370 10.688764 9.297096 10.401717 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350960 3.339254 0.000000 34 H 9.903385 2.571710 1.783319 0.000000 35 H 8.205770 3.061775 4.243983 4.689974 0.000000 36 H 9.947357 2.508141 4.738792 4.530843 1.778305 37 H 9.003865 2.491090 4.902688 4.834320 1.775048 38 H 8.707046 4.038077 2.552163 3.501180 3.437444 39 H 10.461389 4.281574 4.512042 4.671559 3.441021 40 H 13.929018 4.518520 6.127574 4.698459 6.482429 41 H 12.944386 5.766878 6.579901 6.222659 5.499216 42 H 11.953260 4.682252 3.641798 2.538198 6.704505 43 H 6.623935 5.170864 4.620506 5.178660 5.922195 44 H 11.427159 6.866351 4.775776 5.185239 7.120088 45 H 4.588471 6.831247 5.977672 6.980169 6.623204 46 H 4.604583 5.578309 4.409469 5.890646 3.798508 47 H 2.671783 8.954808 7.755301 9.041914 8.119800 48 H 2.672732 8.058494 6.643969 8.252419 6.052125 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060521 4.610973 2.410150 0.000000 40 H 5.014056 6.223894 5.995102 4.955109 0.000000 41 H 4.447174 6.218918 4.745807 2.505543 4.295544 42 H 6.216389 6.996430 4.582056 5.353139 4.200733 43 H 6.845476 5.663108 6.591551 8.268993 9.347214 44 H 7.142477 8.295390 3.773777 4.623078 6.596863 45 H 7.947909 6.665369 7.468847 9.248048 11.187220 46 H 5.510871 4.938896 4.308351 5.914422 9.450805 47 H 9.680917 8.464157 8.835989 10.687826 13.290753 48 H 7.818562 7.195779 6.409015 7.994767 11.886860 41 42 43 44 45 41 H 0.000000 42 H 6.136524 0.000000 43 H 10.426695 7.484604 0.000000 44 H 5.529342 4.165667 9.327966 0.000000 45 H 11.602001 9.284518 2.275467 10.377689 0.000000 46 H 8.398307 7.975525 4.768210 7.616794 4.293026 47 H 13.148801 11.235954 4.712157 11.638156 2.464149 48 H 10.446142 10.204650 6.321622 9.280181 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891726 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2230671502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-63852.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= -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 818 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000040 -0.000003025 -0.000001724 2 9 0.000000070 -0.000002349 -0.000000922 3 9 0.000000118 0.000001185 -0.000001055 4 8 -0.000000009 0.000001375 0.000000435 5 7 -0.000000077 -0.000001114 0.000002212 6 7 0.000000344 -0.000000196 -0.000000998 7 7 -0.000000294 0.000000223 0.000003288 8 7 -0.000000298 -0.000001087 0.000004130 9 7 0.000000037 0.000002674 0.000001095 10 6 0.000000054 0.000000081 -0.000000083 11 6 0.000000085 -0.000000355 -0.000001688 12 6 0.000000015 -0.000001345 0.000001115 13 6 0.000000072 0.000000342 -0.000000351 14 6 0.000000158 0.000000969 -0.000002816 15 6 -0.000000112 -0.000001093 -0.000001379 16 6 0.000000009 -0.000000857 -0.000000745 17 6 -0.000000041 0.000001821 -0.000000296 18 6 0.000000220 -0.000001053 -0.000000884 19 6 0.000000030 -0.000000606 -0.000001057 20 6 0.000000043 0.000002130 -0.000000412 21 6 -0.000000258 -0.000001846 0.000003037 22 6 0.000000112 -0.000002571 -0.000001529 23 6 0.000000032 0.000000918 -0.000000861 24 6 -0.000000115 -0.000000319 -0.000000574 25 6 -0.000000166 -0.000000033 0.000004439 26 6 -0.000000123 -0.000001111 -0.000000755 27 6 0.000000065 0.000001271 0.000000167 28 6 0.000000021 -0.000000389 -0.000000086 29 6 -0.000000219 0.000002014 0.000000428 30 6 -0.000000019 0.000001236 0.000000316 31 6 -0.000000061 0.000001997 0.000000780 32 1 0.000000123 -0.000001353 -0.000002194 33 1 -0.000000121 -0.000001357 0.000001458 34 1 -0.000000076 -0.000002473 0.000000594 35 1 0.000000178 0.000001949 -0.000002326 36 1 0.000000189 0.000001438 -0.000002996 37 1 0.000000260 0.000000644 -0.000003933 38 1 -0.000000116 0.000001485 0.000001554 39 1 0.000000025 0.000002787 0.000000127 40 1 0.000000081 -0.000001564 -0.000001332 41 1 0.000000045 0.000003307 -0.000000291 42 1 -0.000000208 -0.000003036 0.000002499 43 1 0.000000035 -0.000003581 -0.000001209 44 1 -0.000000337 0.000000971 0.000005234 45 1 0.000000094 -0.000002306 -0.000001046 46 1 0.000000066 0.000001896 0.000000086 47 1 0.000000042 -0.000000962 -0.000000290 48 1 -0.000000013 0.000003270 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.68D-11 DEPred=-1.91D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00245 0.00302 0.00374 0.00573 0.00628 Eigenvalues --- 0.00919 0.01042 0.01213 0.01489 0.01518 Eigenvalues --- 0.01735 0.01856 0.01941 0.02092 0.02110 Eigenvalues --- 0.02147 0.02159 0.02182 0.02190 0.02198 Eigenvalues --- 0.02208 0.02217 0.02222 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02391 0.02501 Eigenvalues --- 0.02515 0.02707 0.03065 0.03784 0.04060 Eigenvalues --- 0.04819 0.04893 0.05217 0.05524 0.05572 Eigenvalues --- 0.05685 0.05758 0.05949 0.06427 0.06882 Eigenvalues --- 0.07609 0.08269 0.08416 0.09319 0.12671 Eigenvalues --- 0.14628 0.14984 0.15580 0.15944 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16043 0.16086 0.16116 0.16285 0.17474 Eigenvalues --- 0.17693 0.19341 0.21310 0.21902 0.22282 Eigenvalues --- 0.22586 0.22775 0.23456 0.24088 0.24120 Eigenvalues --- 0.24463 0.24699 0.24927 0.25039 0.25076 Eigenvalues --- 0.25423 0.25870 0.26256 0.26672 0.27691 Eigenvalues --- 0.28696 0.28979 0.29568 0.30982 0.31574 Eigenvalues --- 0.32681 0.33403 0.34097 0.34279 0.34499 Eigenvalues --- 0.34544 0.34576 0.34620 0.34928 0.35260 Eigenvalues --- 0.35442 0.35478 0.35514 0.35575 0.35624 Eigenvalues --- 0.35650 0.35743 0.35940 0.36127 0.36290 Eigenvalues --- 0.37015 0.39699 0.41898 0.42316 0.42589 Eigenvalues --- 0.43149 0.43614 0.44740 0.45887 0.46521 Eigenvalues --- 0.46746 0.46905 0.47453 0.47617 0.48070 Eigenvalues --- 0.48183 0.49113 0.50118 0.50947 0.52552 Eigenvalues --- 0.52927 0.53865 0.55238 0.56695 0.61668 Eigenvalues --- 0.64238 0.65599 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.90463646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44631511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 -0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 -0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87716 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 -0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 -0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93891 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 0.00000 0.00000 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0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00001 0.00001 -3.11838 D105 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 0.00000 0.00000 -0.00000 -0.00000 3.12287 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00305 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.304359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745250 -1.570270 2.611276 2 9 0 -3.549743 -0.898617 1.750513 3 9 0 -6.946877 -0.979048 -1.466052 4 8 0 -0.786287 0.289490 -1.237563 5 7 0 -2.181896 2.002426 0.774041 6 7 0 1.563631 -1.046313 0.241179 7 7 0 -1.975608 2.737078 -0.338044 8 7 0 -3.800815 3.472921 0.762434 9 7 0 8.679469 0.813907 -1.719940 10 6 0 -1.504200 -0.187916 -0.127174 11 6 0 -0.870557 -1.549397 0.280153 12 6 0 -1.370800 0.828626 1.032155 13 6 0 -2.977451 -0.400217 -0.488846 14 6 0 -0.778636 -2.495174 -0.919891 15 6 0 0.492558 -1.364296 0.895619 16 6 0 -3.933675 -0.750497 0.461863 17 6 0 -3.426304 -0.253478 -1.801892 18 6 0 2.660457 -0.940680 1.072212 19 6 0 -5.271356 -0.950466 0.169955 20 6 0 -4.760417 -0.446061 -2.148548 21 6 0 -3.280119 2.444258 1.407467 22 6 0 2.403994 -1.185979 2.393534 23 6 0 -5.659032 -0.791082 -1.152010 24 6 0 3.964019 -0.574783 0.486992 25 6 0 -2.969856 3.607832 -0.299326 26 6 0 5.149485 -0.668254 1.227213 27 6 0 4.019609 -0.123445 -0.837508 28 6 0 6.364293 -0.310016 0.664855 29 6 0 5.230602 0.235734 -1.410061 30 6 0 6.406788 0.144749 -0.658322 31 6 0 7.665784 0.515497 -1.247027 32 1 0 -1.528066 -1.981991 1.042065 33 1 0 -0.323307 1.131719 1.105266 34 1 0 -1.695449 0.405595 1.982874 35 1 0 -0.109855 -2.072026 -1.669953 36 1 0 -1.764799 -2.646810 -1.364747 37 1 0 -0.385480 -3.463402 -0.602761 38 1 0 -1.011315 1.229686 -1.350458 39 1 0 -2.700293 0.009851 -2.562141 40 1 0 -5.980349 -1.217495 0.943279 41 1 0 -5.107037 -0.333123 -3.168523 42 1 0 -3.647033 1.993288 2.319032 43 1 0 3.081732 -1.154187 3.233492 44 1 0 -3.091973 4.364677 -1.060495 45 1 0 5.129110 -1.036119 2.247518 46 1 0 3.099802 -0.057608 -1.406862 47 1 0 7.281041 -0.385295 1.238727 48 1 0 5.272559 0.587528 -2.434791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540691 4.239916 6.293986 0.000000 5 N 4.970691 3.352693 6.050805 2.988047 0.000000 6 N 2.561570 5.333525 8.680316 3.081097 4.858778 7 N 5.886832 4.478643 6.308368 2.866061 1.348703 8 N 7.036952 4.488839 5.889302 4.818879 2.187096 9 N 9.348560 12.826941 15.730920 9.492536 11.207220 10 C 3.803950 2.866191 5.660496 1.405802 2.463546 11 C 2.836442 3.124661 6.347928 2.385806 3.818243 12 C 3.567351 2.871794 6.371919 2.404982 1.449933 13 C 4.983802 2.364455 4.128718 2.416087 2.828513 14 C 3.955605 4.166423 6.375274 2.802735 5.006690 15 C 1.746355 4.157872 7.814800 2.986791 4.301430 16 C 5.213861 1.352761 3.584477 3.725007 3.277921 17 C 6.213844 3.612620 3.610218 2.753719 3.643224 18 C 2.536359 6.247275 9.937058 4.327635 5.674430 19 C 6.522557 2.337692 2.341945 4.861527 4.316162 20 C 7.364247 4.107702 2.351698 4.143023 4.602758 21 C 5.811127 3.371230 5.781112 4.225921 1.342587 22 C 1.716544 5.995252 10.118202 5.053688 5.815417 23 C 7.468888 3.589610 1.338842 4.991853 4.858377 24 C 3.982970 7.626138 11.091684 5.127033 6.670583 25 C 7.006166 4.984596 6.182024 4.081624 2.085744 26 C 4.703886 8.717997 12.396460 6.498136 7.815820 27 C 4.970799 8.037029 11.017755 4.840165 6.750932 28 C 6.078687 9.990656 13.497244 7.423570 8.854189 29 C 6.288974 9.400555 12.238048 6.019601 7.926956 30 C 6.759036 10.296777 13.425189 7.217811 8.903265 31 C 8.193333 11.694999 14.690523 8.455097 10.162306 32 H 2.792830 2.400579 6.054755 3.302509 4.046592 33 H 3.272709 3.866329 7.412064 2.532301 2.078989 34 H 3.202490 2.278896 6.433492 3.348324 2.061014 35 H 4.394529 4.990922 6.926835 2.494249 5.183398 36 H 4.823696 3.993375 5.444779 3.097664 5.134566 37 H 3.897759 4.704102 7.068890 3.827247 5.915908 38 H 5.159516 4.537544 6.334253 0.973320 2.545757 39 H 6.413485 4.488414 4.495865 2.344382 3.920357 40 H 6.938324 2.580921 2.606896 5.831411 4.982447 41 H 8.317804 5.190555 2.588559 4.773378 5.436456 42 H 5.663612 2.948863 5.835290 4.871977 2.129250 43 H 2.453452 6.800074 11.076524 6.085730 6.612026 44 H 7.964281 5.984445 6.601527 4.685583 3.126339 45 H 4.431237 8.694159 12.634212 6.992492 8.053241 46 H 4.896682 7.408965 10.089019 3.905231 6.074242 47 H 6.782670 10.855013 14.494896 8.465761 9.770584 48 H 7.114451 9.877166 12.357476 6.183187 8.238170 6 7 8 9 10 6 N 0.000000 7 N 5.213036 0.000000 8 N 7.033666 2.254750 0.000000 9 N 7.611936 10.915076 12.999617 0.000000 10 C 3.206886 2.970232 4.412207 10.356046 0.000000 11 C 2.485937 4.469583 5.834611 10.039352 1.555972 12 C 3.570983 2.425989 3.601391 10.420276 1.547642 13 C 4.644545 3.296824 4.152689 11.784460 1.531779 14 C 2.988895 5.398865 6.897966 10.052157 2.545246 15 C 1.294837 4.943180 6.469116 8.866298 2.533184 16 C 5.509681 4.078855 4.236183 12.895699 2.562384 17 C 5.449970 3.631913 4.538951 12.153015 2.550188 18 C 1.380146 6.083405 7.830956 6.863177 4.398812 19 C 6.836030 4.971720 4.698922 14.188384 3.855027 20 C 6.787096 4.600594 4.975246 13.505620 3.841294 21 C 6.083275 2.198705 1.321113 12.468780 3.526664 22 C 2.314811 6.483271 7.928776 7.765423 4.756478 23 C 7.360229 5.165081 5.029889 14.439223 4.321657 24 C 2.458583 6.850421 8.760846 5.388365 5.516184 25 C 6.519640 1.322211 1.355001 12.063620 4.072529 26 C 3.738120 8.050667 9.872852 4.831491 6.807100 27 C 2.836738 6.661432 8.755153 4.834420 5.569668 28 C 4.875243 8.935576 10.846638 3.508631 7.909198 29 C 4.221009 7.702947 9.836951 3.510697 6.868977 30 C 5.067929 8.779937 10.830071 2.596129 7.935775 31 C 6.472270 9.935698 12.011127 1.157693 9.264851 32 H 3.327987 4.937064 5.916050 10.937984 2.141587 33 H 3.008488 2.718532 4.206165 9.441015 2.157511 34 H 3.970282 3.301660 3.915422 11.023452 2.200258 35 H 2.739537 5.327522 7.091271 9.251126 2.806107 36 H 4.027286 5.484962 6.791271 11.008427 2.765078 37 H 3.217699 6.406600 7.851168 10.085473 3.493783 38 H 3.787324 2.055984 4.156648 9.706734 1.936222 39 H 5.211058 3.592985 4.925119 11.439179 2.720076 40 H 7.578514 5.772208 5.175236 15.037606 4.716122 41 H 7.525457 5.219540 5.625354 13.909774 4.717130 42 H 6.380256 3.225978 2.153128 13.024857 3.915777 43 H 3.357113 7.312626 8.653653 7.729460 5.767021 44 H 7.255881 2.101734 2.149595 12.312988 4.911030 45 H 4.091227 8.449802 10.113381 5.636344 7.096436 46 H 2.460366 5.891725 8.049161 5.655992 4.780316 47 H 5.841303 9.895501 11.743943 3.485312 8.892980 48 H 4.856583 7.845561 10.043598 3.488452 7.200755 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520115 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170797 3.063852 1.393165 3.861012 4.489592 17 C 3.542056 3.664405 1.395382 3.579563 4.885485 18 C 3.669599 4.402622 5.874948 4.267585 2.215947 19 C 4.442735 4.372973 2.449243 4.874261 5.824135 20 C 4.716667 4.819876 2.436325 4.643602 6.140346 21 C 4.798553 2.529156 3.432004 6.005997 5.385181 22 C 3.914222 4.490106 6.155119 4.777228 2.434981 23 C 5.055257 5.077693 2.789881 5.174560 6.508719 24 C 4.936171 5.543199 7.011900 5.306599 3.583483 25 C 5.598202 3.471860 4.012535 6.514079 6.175619 26 C 6.157454 6.692743 8.310463 6.564321 4.720317 27 C 5.215001 5.784340 7.011207 5.353040 4.121108 28 C 7.350314 7.827073 9.413148 7.635953 5.970095 29 C 6.577816 7.063600 8.284034 6.618842 5.506843 30 C 7.530646 7.988509 9.401578 7.659499 6.298418 31 C 8.914325 9.324836 10.709427 8.971030 7.718790 32 H 1.095428 2.815031 2.635605 2.162006 2.117997 33 H 2.858090 1.092910 3.454346 4.178867 2.634327 34 H 2.720607 1.090055 2.898666 4.204884 3.016955 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170179 4.240168 2.699056 1.092432 3.442348 37 H 2.162926 4.697372 4.014274 1.092066 2.724397 38 H 3.225215 2.442728 2.695302 3.756875 3.746363 39 H 3.722610 3.918789 2.131554 3.558778 4.902926 40 H 5.163319 5.044051 3.425831 5.671127 6.474747 41 H 5.596468 5.740629 3.423493 5.335341 6.995429 42 H 4.941302 2.862469 3.749851 6.234149 5.516855 43 H 4.949646 5.348128 7.151082 5.826773 3.494799 44 H 6.458196 4.454804 4.800428 7.240776 7.035366 45 H 6.334823 6.870459 8.579533 6.860232 4.840758 46 H 4.564560 5.169187 6.155741 4.606642 3.715720 47 H 8.289906 8.739028 10.402951 8.606370 6.867289 48 H 7.048067 7.497470 8.533757 6.958084 6.144075 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625049 6.766194 0.000000 19 C 1.383686 2.788941 7.982971 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395256 4.195133 6.845484 4.125605 4.815649 22 C 6.639808 7.243171 1.368150 7.994421 8.515091 23 C 2.362856 2.386721 8.612981 1.386827 1.385510 24 C 7.899689 7.743326 1.475005 9.248449 9.114737 25 C 4.528067 4.168425 7.366851 5.127886 4.802061 26 C 9.115718 9.104486 2.508685 10.478137 10.471451 27 C 8.083087 7.509232 2.482378 9.381950 8.883229 28 C 10.309383 10.096723 3.779164 11.663766 11.475753 29 C 9.405357 8.679567 3.761819 10.686190 10.041447 30 C 10.439419 9.907373 4.267072 11.758596 11.281680 31 C 11.792815 11.132547 5.705490 13.096812 12.495911 32 H 2.764086 3.831338 4.316128 3.979553 4.794495 33 H 4.122070 4.472016 3.633012 5.449174 5.724041 34 H 2.942733 4.213631 4.649267 4.232338 5.214211 35 H 4.573039 3.784621 4.058822 5.593233 4.949802 36 H 3.411236 2.946138 5.332217 4.186745 3.798863 37 H 4.591619 4.581281 4.295042 5.548308 5.534788 38 H 3.968101 2.869798 4.905275 5.021222 4.183401 39 H 3.353201 1.083702 6.545966 3.872586 2.150121 40 H 2.153769 3.871490 8.646200 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325597 4.698797 7.067330 3.990319 5.210501 43 H 7.553862 8.277735 2.212282 8.899486 9.537668 44 H 5.402873 4.689222 8.110838 5.874901 5.206800 45 H 9.241440 9.497649 2.735818 10.606285 10.838648 46 H 7.310406 6.540984 2.668080 8.565036 7.904684 47 H 11.247522 11.131485 4.656820 12.610486 12.508957 48 H 9.743494 8.762309 4.632232 10.969242 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816164 0.000000 23 C 4.762098 8.816984 0.000000 24 C 7.901862 2.538137 9.764027 0.000000 25 C 2.088854 7.688328 5.225819 8.135797 0.000000 26 C 8.987683 3.027550 11.067964 1.400711 9.302630 27 C 8.057236 3.765477 9.706737 1.400391 7.941328 28 C 10.057444 4.409037 12.169337 2.421374 10.168850 29 C 9.233007 4.947556 10.940981 2.420740 8.936011 30 C 10.168156 5.206440 12.112123 2.792237 10.002163 31 C 11.427128 6.620811 13.389058 4.230673 11.116542 32 H 4.774400 4.233343 4.826708 5.696607 5.926568 33 H 3.249127 3.803883 6.104295 4.655704 3.886932 34 H 2.645453 4.416694 5.193219 5.935351 4.133627 35 H 6.318063 4.859675 5.718606 4.846709 6.505307 36 H 5.991689 5.799788 4.319031 6.367228 6.458160 37 H 6.878983 4.684613 5.937451 5.333837 7.534814 38 H 3.772109 5.614022 5.071899 5.602346 3.255202 39 H 4.692582 7.214047 3.374032 7.352011 4.258928 40 H 4.573308 8.508903 2.162246 9.975557 5.821591 41 H 5.656073 9.385064 2.140268 9.782906 5.322684 42 H 1.081180 6.835804 4.883543 8.238900 3.149781 43 H 7.533680 1.079755 9.785981 2.942347 8.472269 44 H 3.132770 8.540828 5.760209 8.751000 1.080326 45 H 9.139685 2.733136 11.313745 2.160953 9.677083 46 H 7.408319 4.024969 8.793185 2.145000 7.176548 47 H 10.934941 5.075456 13.165324 3.406412 11.108175 48 H 9.558175 5.889543 11.092600 3.405886 9.034370 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808073 6.145216 8.076330 7.524016 8.389055 33 H 5.762483 4.920439 6.855403 6.162431 7.026985 34 H 6.969741 6.395024 8.198093 7.714341 8.525855 35 H 6.166425 4.641379 7.104266 5.823554 6.957307 36 H 7.644623 6.332830 8.698393 7.566159 8.664103 37 H 6.465098 5.533103 7.557124 6.773162 7.691342 38 H 6.942767 5.234909 7.799472 6.320840 7.528904 39 H 8.742885 6.938964 9.627177 8.017320 9.304926 40 H 11.146994 10.216032 12.381083 11.547099 12.564314 41 H 11.163827 9.421956 12.094905 10.501550 11.793966 42 H 9.254977 8.556968 10.405199 9.788132 10.647114 43 H 2.921796 4.302916 4.252732 5.302086 5.281047 44 H 9.923992 8.412346 10.688805 9.297075 10.401730 45 H 1.084787 3.403138 2.134883 3.873732 3.386860 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875081 1.084169 3.406766 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350962 3.339255 0.000000 34 H 9.903384 2.571713 1.783319 0.000000 35 H 8.205772 3.061775 4.243982 4.689975 0.000000 36 H 9.947359 2.508140 4.738791 4.530844 1.778305 37 H 9.003864 2.491090 4.902688 4.834321 1.775048 38 H 8.707055 4.038077 2.552162 3.501181 3.437442 39 H 10.461394 4.281571 4.512042 4.671561 3.441015 40 H 13.929021 4.518521 6.127575 4.698462 6.482430 41 H 12.944390 5.766875 6.579902 6.222662 5.499211 42 H 11.953261 4.682255 3.641797 2.538198 6.704507 43 H 6.623929 5.170865 4.620498 5.178651 5.922198 44 H 11.427174 6.866349 4.775778 5.185239 7.120085 45 H 4.588472 6.831235 5.977717 6.980199 6.623174 46 H 4.604583 5.578320 4.409417 5.890612 3.798551 47 H 2.671783 8.954801 7.755336 9.041937 8.119779 48 H 2.672732 8.058502 6.643934 8.252394 6.052155 36 37 38 39 40 36 H 0.000000 37 H 1.774815 0.000000 38 H 3.949071 4.793307 0.000000 39 H 3.060514 4.610967 2.410150 0.000000 40 H 5.014058 6.223897 5.995100 4.955109 0.000000 41 H 4.447168 6.218913 4.745806 2.505543 4.295544 42 H 6.216393 6.996432 4.582058 5.353147 4.200737 43 H 6.845479 5.663115 6.591546 8.268988 9.347213 44 H 7.142472 8.295386 3.773776 4.623079 6.596853 45 H 7.947878 6.665320 7.468876 9.248050 11.187225 46 H 5.510906 4.938947 4.308317 5.914417 9.450801 47 H 9.680896 8.464122 8.836017 10.687832 13.290760 48 H 7.818590 7.195816 6.408995 7.994767 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136535 0.000000 43 H 10.426691 7.484592 0.000000 44 H 5.529339 4.165667 9.327959 0.000000 45 H 11.602000 9.284562 2.275487 10.377752 0.000000 46 H 8.398307 7.975478 4.768197 7.616735 4.293025 47 H 13.148803 11.235991 4.712163 11.638215 2.464151 48 H 10.446146 10.204612 6.321609 9.280136 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891731 0.0619750 0.0599662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231531384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3459 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3362 2954. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000142 -0.000002811 -0.000001690 2 9 0.000000102 -0.000002348 -0.000001016 3 9 0.000000047 0.000001187 -0.000001072 4 8 0.000000084 0.000001327 0.000000534 5 7 -0.000000475 -0.000001096 0.000002449 6 7 -0.000000310 -0.000000112 -0.000001065 7 7 -0.000000070 0.000000031 0.000003369 8 7 -0.000000181 -0.000001179 0.000004431 9 7 -0.000000264 0.000002576 0.000001232 10 6 -0.000000073 0.000000214 -0.000000225 11 6 0.000000124 -0.000000394 -0.000001719 12 6 0.000000063 -0.000001234 0.000001065 13 6 -0.000000158 0.000000270 -0.000000162 14 6 0.000000180 0.000000954 -0.000002839 15 6 0.000000293 -0.000001159 -0.000001640 16 6 0.000000160 -0.000000789 -0.000000961 17 6 0.000000084 0.000001785 -0.000000124 18 6 -0.000000079 -0.000000944 -0.000000894 19 6 0.000000153 -0.000000601 -0.000000996 20 6 0.000000116 0.000002147 -0.000000503 21 6 -0.000000164 -0.000001880 0.000002761 22 6 0.000000066 -0.000002919 -0.000001068 23 6 -0.000000055 0.000000882 -0.000000758 24 6 0.000000224 -0.000000348 -0.000000436 25 6 -0.000000371 0.000000016 0.000004392 26 6 0.000000195 -0.000001027 -0.000000604 27 6 0.000000052 0.000001317 -0.000000239 28 6 -0.000000124 -0.000000363 -0.000000180 29 6 0.000000080 0.000002005 0.000000431 30 6 -0.000000076 0.000001236 0.000000295 31 6 0.000000170 0.000002089 0.000000666 32 1 0.000000077 -0.000001351 -0.000002131 33 1 -0.000000029 -0.000001364 0.000001503 34 1 -0.000000086 -0.000002443 0.000000518 35 1 0.000000132 0.000001912 -0.000002280 36 1 0.000000222 0.000001418 -0.000003004 37 1 0.000000241 0.000000666 -0.000003942 38 1 -0.000000124 0.000001480 0.000001545 39 1 -0.000000016 0.000002815 0.000000129 40 1 0.000000068 -0.000001564 -0.000001347 41 1 0.000000013 0.000003320 -0.000000347 42 1 -0.000000160 -0.000002990 0.000002293 43 1 0.000000077 -0.000003634 -0.000001199 44 1 -0.000000321 0.000001014 0.000005204 45 1 0.000000046 -0.000002252 -0.000001004 46 1 -0.000000037 0.000001848 0.000000053 47 1 0.000000000 -0.000000915 -0.000000254 48 1 -0.000000041 0.000003209 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005204 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000065 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= 7.28D-12 DEPred=-2.30D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00245 0.00302 0.00374 0.00573 0.00628 Eigenvalues --- 0.00919 0.01042 0.01213 0.01489 0.01518 Eigenvalues --- 0.01735 0.01856 0.01941 0.02092 0.02110 Eigenvalues --- 0.02147 0.02159 0.02182 0.02190 0.02198 Eigenvalues --- 0.02208 0.02217 0.02222 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02391 0.02501 Eigenvalues --- 0.02515 0.02707 0.03065 0.03784 0.04060 Eigenvalues --- 0.04819 0.04893 0.05217 0.05524 0.05572 Eigenvalues --- 0.05685 0.05758 0.05949 0.06427 0.06882 Eigenvalues --- 0.07609 0.08269 0.08416 0.09319 0.12671 Eigenvalues --- 0.14628 0.14984 0.15580 0.15944 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16043 0.16086 0.16116 0.16285 0.17474 Eigenvalues --- 0.17693 0.19341 0.21310 0.21902 0.22282 Eigenvalues --- 0.22586 0.22775 0.23456 0.24088 0.24120 Eigenvalues --- 0.24463 0.24699 0.24927 0.25039 0.25076 Eigenvalues --- 0.25423 0.25870 0.26256 0.26672 0.27691 Eigenvalues --- 0.28696 0.28979 0.29568 0.30982 0.31574 Eigenvalues --- 0.32681 0.33403 0.34097 0.34279 0.34499 Eigenvalues --- 0.34544 0.34576 0.34620 0.34928 0.35260 Eigenvalues --- 0.35442 0.35478 0.35514 0.35575 0.35624 Eigenvalues --- 0.35650 0.35743 0.35940 0.36127 0.36290 Eigenvalues --- 0.37015 0.39699 0.41898 0.42316 0.42589 Eigenvalues --- 0.43149 0.43614 0.44740 0.45887 0.46521 Eigenvalues --- 0.46746 0.46905 0.47453 0.47617 0.48070 Eigenvalues --- 0.48183 0.49113 0.50118 0.50947 0.52552 Eigenvalues --- 0.52927 0.53865 0.55238 0.56695 0.61668 Eigenvalues --- 0.64238 0.65599 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.16975400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44631511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 -0.00000 0.00000 -0.00000 -0.00000 2.92462 R18 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R19 2.89261 0.00000 0.00000 0.00000 0.00000 2.89261 R20 2.84788 0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 -0.00000 0.00000 -0.00000 -0.00000 2.63270 R25 2.63689 -0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 0.00000 0.00000 0.00000 0.00000 2.58543 R33 2.78735 0.00000 0.00000 0.00000 0.00000 2.78736 R34 2.62072 0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A5 2.26531 0.00000 0.00000 0.00000 0.00000 2.26531 A6 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 -0.00000 0.00000 -0.00000 -0.00000 1.79216 A8 1.79098 -0.00000 0.00000 -0.00000 -0.00000 1.79098 A9 1.87125 0.00000 0.00000 0.00000 0.00000 1.87125 A10 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A12 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A15 1.93891 0.00000 0.00000 0.00000 0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 -0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 0.00000 0.00000 -0.00000 -0.00000 1.88321 A21 1.92855 0.00000 0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A23 1.87846 -0.00000 0.00000 -0.00000 -0.00000 1.87846 A24 1.89113 0.00000 0.00000 0.00000 0.00000 1.89113 A25 1.95278 -0.00000 0.00000 -0.00000 -0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A28 2.11412 0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 -0.00000 0.00000 -0.00000 -0.00000 1.91383 A31 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A32 1.91959 -0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 -0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 -0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 0.00000 0.00000 -0.00000 -0.00000 1.98866 A37 2.11485 0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 -0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 0.00000 0.00000 -0.00000 -0.00000 2.04825 A41 2.16027 0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 -0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20597 0.00000 0.00000 0.00000 0.00000 2.20597 A48 2.04287 0.00000 0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 A52 2.12569 0.00000 0.00000 0.00000 0.00000 2.12569 A53 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 -0.00000 0.00000 -0.00000 -0.00000 2.21764 A57 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.827439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745249 -1.570289 2.611271 2 9 0 -3.549742 -0.898626 1.750508 3 9 0 -6.946878 -0.979038 -1.466055 4 8 0 -0.786285 0.289490 -1.237563 5 7 0 -2.181894 2.002421 0.774045 6 7 0 1.563628 -1.046311 0.241178 7 7 0 -1.975601 2.737078 -0.338035 8 7 0 -3.800800 3.472930 0.762452 9 7 0 8.679463 0.813918 -1.719943 10 6 0 -1.504200 -0.187918 -0.127176 11 6 0 -0.870559 -1.549401 0.280149 12 6 0 -1.370799 0.828620 1.032156 13 6 0 -2.977451 -0.400216 -0.488848 14 6 0 -0.778639 -2.495176 -0.919896 15 6 0 0.492556 -1.364303 0.895616 16 6 0 -3.933675 -0.750499 0.461859 17 6 0 -3.426304 -0.253471 -1.801894 18 6 0 2.660455 -0.940685 1.072211 19 6 0 -5.271356 -0.950465 0.169951 20 6 0 -4.760417 -0.446052 -2.148551 21 6 0 -3.280111 2.444259 1.407477 22 6 0 2.403994 -1.186000 2.393531 23 6 0 -5.659033 -0.791075 -1.152013 24 6 0 3.964017 -0.574784 0.486991 25 6 0 -2.969842 3.607840 -0.299310 26 6 0 5.149477 -0.668207 1.227227 27 6 0 4.019611 -0.123488 -0.837523 28 6 0 6.364284 -0.309967 0.664868 29 6 0 5.230603 0.235693 -1.410077 30 6 0 6.406784 0.144754 -0.658324 31 6 0 7.665778 0.515505 -1.247029 32 1 0 -1.528068 -1.981994 1.042060 33 1 0 -0.323305 1.131710 1.105271 34 1 0 -1.695452 0.405586 1.982873 35 1 0 -0.109858 -2.072028 -1.669958 36 1 0 -1.764802 -2.646812 -1.364752 37 1 0 -0.385483 -3.463405 -0.602767 38 1 0 -1.011311 1.229687 -1.350455 39 1 0 -2.700294 0.009861 -2.562141 40 1 0 -5.980349 -1.217497 0.943274 41 1 0 -5.107038 -0.333109 -3.168525 42 1 0 -3.647027 1.993286 2.319039 43 1 0 3.081732 -1.154221 3.233489 44 1 0 -3.091955 4.364690 -1.060475 45 1 0 5.129100 -1.036034 2.247546 46 1 0 3.099809 -0.057685 -1.406888 47 1 0 7.281027 -0.385209 1.238752 48 1 0 5.272564 0.587454 -2.434819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431591 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970696 3.352695 6.050804 2.988047 0.000000 6 N 2.561569 5.333520 8.680316 3.081092 4.858770 7 N 5.886836 4.478646 6.308370 2.866062 1.348703 8 N 7.036956 4.488851 5.889319 4.818885 2.187096 9 N 9.348562 12.826936 15.730915 9.492529 11.207211 10 C 3.803954 2.866190 5.660496 1.405802 2.463545 11 C 2.836442 3.124657 6.347928 2.385806 3.818242 12 C 3.567356 2.871794 6.371918 2.404982 1.449933 13 C 4.983805 2.364454 4.128718 2.416087 2.828512 14 C 3.955603 4.166419 6.375275 2.802737 5.006690 15 C 1.746355 4.157869 7.814800 2.986790 4.301429 16 C 5.213862 1.352761 3.584477 3.725007 3.277921 17 C 6.213847 3.612619 3.610218 2.753720 3.643223 18 C 2.536359 6.247272 9.937058 4.327633 5.674427 19 C 6.522558 2.337692 2.341945 4.861527 4.316161 20 C 7.364250 4.107702 2.351698 4.143024 4.602757 21 C 5.811131 3.371238 5.781118 4.225924 1.342586 22 C 1.716544 5.995251 10.118203 5.053690 5.815421 23 C 7.468890 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626134 11.091683 5.127029 6.670577 25 C 7.006169 4.984603 6.182035 4.081628 2.085743 26 C 4.703887 8.717989 12.396459 6.498126 7.815793 27 C 4.970801 8.037030 11.017754 4.840168 6.750949 28 C 6.078688 9.990648 13.497241 7.423559 8.854164 29 C 6.288976 9.400556 12.238046 6.019602 7.926969 30 C 6.759038 10.296773 13.425186 7.217805 8.903257 31 C 8.193336 11.694995 14.690520 8.455090 10.162298 32 H 2.792829 2.400573 6.054756 3.302509 4.046590 33 H 3.272712 3.866327 7.412064 2.532303 2.078990 34 H 3.202497 2.278893 6.433487 3.348323 2.061013 35 H 4.394527 4.990918 6.926835 2.494250 5.183398 36 H 4.823693 3.993370 5.444781 3.097667 5.134568 37 H 3.897754 4.704097 7.068893 3.827248 5.915907 38 H 5.159519 4.537545 6.334255 0.973320 2.545758 39 H 6.413489 4.488413 4.495865 2.344383 3.920354 40 H 6.938324 2.580921 2.606896 5.831411 4.982446 41 H 8.317807 5.190555 2.588560 4.773379 5.436454 42 H 5.663617 2.948871 5.835295 4.871979 2.129250 43 H 2.453451 6.800075 11.076526 6.085735 6.612036 44 H 7.964285 5.984454 6.601542 4.685588 3.126338 45 H 4.431238 8.694149 12.634212 6.992480 8.053200 46 H 4.896685 7.408971 10.089019 3.905243 6.074281 47 H 6.782670 10.855001 14.494892 8.465747 9.770548 48 H 7.114454 9.877169 12.357474 6.183191 8.238196 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033659 2.254750 0.000000 9 N 7.611936 10.915063 12.999600 0.000000 10 C 3.206882 2.970233 4.412212 10.356040 0.000000 11 C 2.485937 4.469582 5.834615 10.039351 1.555972 12 C 3.570977 2.425989 3.601392 10.420270 1.547642 13 C 4.644543 3.296826 4.152700 11.784455 1.531779 14 C 2.988899 5.398867 6.897974 10.052158 2.545247 15 C 1.294836 4.943179 6.469116 8.866298 2.533184 16 C 5.509677 4.078857 4.236197 12.895694 2.562383 17 C 5.449969 3.631915 4.538963 12.153009 2.550188 18 C 1.380146 6.083400 7.830949 6.863178 4.398811 19 C 6.836027 4.971722 4.698938 14.188379 3.855027 20 C 6.787095 4.600595 4.975261 13.505614 3.841294 21 C 6.083267 2.198704 1.321112 12.468768 3.526667 22 C 2.314811 6.483274 7.928777 7.765426 4.756481 23 C 7.360228 5.165083 5.029905 14.439218 4.321658 24 C 2.458583 6.850413 8.760836 5.388366 5.516182 25 C 6.519632 1.322211 1.355001 12.063603 4.072532 26 C 3.738124 8.050637 9.872816 4.831491 6.807092 27 C 2.836733 6.661449 8.755169 4.834419 5.569671 28 C 4.875245 8.935546 10.846602 3.508631 7.909189 29 C 4.221006 7.702960 9.836962 3.510697 6.868978 30 C 5.067929 8.779927 10.830057 2.596129 7.935771 31 C 6.472270 9.935686 12.011111 1.157693 9.264847 32 H 3.327987 4.937063 5.916054 10.937983 2.141587 33 H 3.008480 2.718533 4.206163 9.441010 2.157512 34 H 3.970278 3.301659 3.915420 11.023450 2.200257 35 H 2.739542 5.327524 7.091278 9.251127 2.806107 36 H 4.027289 5.484966 6.791283 11.008428 2.765080 37 H 3.217703 6.406601 7.851175 10.085475 3.493784 38 H 3.787317 2.055986 4.156653 9.706724 1.936222 39 H 5.211058 3.592984 4.925127 11.439173 2.720076 40 H 7.578510 5.772210 5.175252 15.037601 4.716121 41 H 7.525457 5.219541 5.625368 13.909769 4.717131 42 H 6.380249 3.225978 2.153127 13.024847 3.915779 43 H 3.357114 7.312634 8.653658 7.729466 5.767026 44 H 7.255873 2.101734 2.149595 12.312968 4.911034 45 H 4.091236 8.449756 10.113326 5.636344 7.096427 46 H 2.460357 5.891768 8.049204 5.655991 4.780326 47 H 5.841307 9.895459 11.743892 3.485312 8.892969 48 H 4.856578 7.845590 10.043627 3.488452 7.200760 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520115 2.530775 0.000000 14 C 1.530702 3.899843 3.067480 0.000000 15 C 1.507031 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861010 4.489591 17 C 3.542057 3.664404 1.395382 3.579566 4.885486 18 C 3.669599 4.402619 5.874947 4.267587 2.215947 19 C 4.442734 4.372972 2.449243 4.874260 5.824134 20 C 4.716668 4.819875 2.436325 4.643605 6.140347 21 C 4.798555 2.529156 3.432010 6.006001 5.385180 22 C 3.914222 4.490111 6.155121 4.777226 2.434981 23 C 5.055257 5.077692 2.789881 5.174561 6.508719 24 C 4.936171 5.543195 7.011898 5.306602 3.583483 25 C 5.598205 3.471859 4.012543 6.514085 6.175618 26 C 6.157458 6.692723 8.310457 6.564336 4.720321 27 C 5.214996 5.784353 7.011208 5.353027 4.121105 28 C 7.350317 7.827055 9.413141 7.635965 5.970097 29 C 6.577812 7.063610 8.284033 6.618831 5.506841 30 C 7.530645 7.988504 9.401574 7.659501 6.298418 31 C 8.914324 9.324830 10.709422 8.971031 7.718790 32 H 1.095429 2.815028 2.635605 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178868 2.634325 34 H 2.720604 1.090055 2.898662 4.204882 3.016954 35 H 2.157481 4.159946 3.523218 1.090374 2.728726 36 H 2.170180 4.240169 2.699058 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724396 38 H 3.225214 2.442728 2.695303 3.756876 3.746362 39 H 3.722612 3.918787 2.131554 3.558783 4.902928 40 H 5.163317 5.044050 3.425830 5.671124 6.474745 41 H 5.596469 5.740628 3.423493 5.335345 6.995431 42 H 4.941303 2.862469 3.749855 6.234151 5.516854 43 H 4.949646 5.348136 7.151086 5.826769 3.494799 44 H 6.458200 4.454804 4.800438 7.240785 7.035366 45 H 6.334832 6.870429 8.579527 6.860260 4.840765 46 H 4.564551 5.169217 6.155747 4.606612 3.715715 47 H 8.289911 8.739002 10.402942 8.606389 6.867292 48 H 7.048060 7.497489 8.533759 6.958064 6.144072 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625047 6.766194 0.000000 19 C 1.383686 2.788941 7.982969 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395264 4.195138 6.845479 4.125612 4.815655 22 C 6.639809 7.243174 1.368150 7.994422 8.515093 23 C 2.362856 2.386722 8.612981 1.386827 1.385510 24 C 7.899686 7.743325 1.475005 9.248447 9.114736 25 C 4.528076 4.168434 7.366845 5.127896 4.802071 26 C 9.115712 9.104482 2.508686 10.478133 10.471448 27 C 8.083088 7.509232 2.482379 9.381950 8.883228 28 C 10.309377 10.096718 3.779164 11.663761 11.475749 29 C 9.405356 8.679565 3.761820 10.686188 10.041445 30 C 10.439415 9.907369 4.267073 11.758593 11.281676 31 C 11.792811 11.132542 5.705491 13.096807 12.495906 32 H 2.764084 3.831340 4.316128 3.979552 4.794497 33 H 4.122070 4.472017 3.633007 5.449173 5.724042 34 H 2.942729 4.213628 4.649266 4.232334 5.214207 35 H 4.573036 3.784623 4.058825 5.593231 4.949803 36 H 3.411234 2.946143 5.332219 4.186744 3.798868 37 H 4.591618 4.581285 4.295044 5.548308 5.534792 38 H 3.968101 2.869799 4.905272 5.021223 4.183402 39 H 3.353201 1.083702 6.545967 3.872585 2.150121 40 H 2.153769 3.871490 8.646198 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325603 4.698800 7.067326 3.990325 5.210505 43 H 7.553864 8.277739 2.212282 8.899487 9.537671 44 H 5.402884 4.689233 8.110831 5.874914 5.206814 45 H 9.241434 9.497647 2.735820 10.606282 10.838648 46 H 7.310410 6.540987 2.668080 8.565038 7.904685 47 H 11.247513 11.131479 4.656820 12.610479 12.508953 48 H 9.743495 8.762308 4.632233 10.969242 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816167 0.000000 23 C 4.762105 8.816986 0.000000 24 C 7.901855 2.538139 9.764026 0.000000 25 C 2.088853 7.688329 5.225830 8.135786 0.000000 26 C 8.987652 3.027549 11.067961 1.400711 9.302593 27 C 8.057252 3.765482 9.706736 1.400392 7.941344 28 C 10.057415 4.409037 12.169333 2.421374 10.168814 29 C 9.233019 4.947561 10.940979 2.420740 8.936022 30 C 10.168146 5.206443 12.112119 2.792238 10.002149 31 C 11.427117 6.620814 13.389054 4.230673 11.116526 32 H 4.774401 4.233343 4.826709 5.696608 5.926570 33 H 3.249125 3.803886 6.104296 4.655698 3.886930 34 H 2.645452 4.416700 5.193215 5.935350 4.133626 35 H 6.318066 4.859674 5.718606 4.846712 6.505312 36 H 5.991696 5.799786 4.319033 6.367230 6.458170 37 H 6.878986 4.684608 5.937453 5.333840 7.534819 38 H 3.772112 5.614025 5.071900 5.602340 3.255206 39 H 4.692584 7.214050 3.374032 7.352010 4.258934 40 H 4.573316 8.508903 2.162246 9.975554 5.821601 41 H 5.656078 9.385067 2.140269 9.782905 5.322694 42 H 1.081180 6.835807 4.883547 8.238894 3.149780 43 H 7.533687 1.079755 9.785984 2.942350 8.472276 44 H 3.132769 8.540829 5.760224 8.750988 1.080327 45 H 9.139638 2.733131 11.313744 2.160954 9.677030 46 H 7.408357 4.024976 8.793186 2.145000 7.176592 47 H 10.934899 5.075454 13.165319 3.406412 11.108123 48 H 9.558201 5.889549 11.092598 3.405887 9.034400 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724318 2.455737 2.456615 1.438436 32 H 6.808079 6.145212 8.076334 7.524012 8.389055 33 H 5.762458 4.920457 6.855381 6.162445 7.026980 34 H 6.969727 6.395038 8.198079 7.714352 8.525854 35 H 6.166441 4.641365 7.104279 5.823542 6.957309 36 H 7.644638 6.332817 8.698405 7.566148 8.664104 37 H 6.465121 5.533083 7.557144 6.773145 7.691345 38 H 6.942748 5.234918 7.799453 6.320844 7.528895 39 H 8.742882 6.938964 9.627173 8.017318 9.304923 40 H 11.146989 10.216031 12.381077 11.547098 12.564310 41 H 11.163826 9.421955 12.094902 10.501547 11.793962 42 H 9.254949 8.556983 10.405172 9.788144 10.647106 43 H 2.921792 4.302926 4.252731 5.302096 5.281052 44 H 9.923953 8.412362 10.688765 9.297087 10.401713 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084169 3.406766 2.155008 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350957 3.339252 0.000000 34 H 9.903383 2.571708 1.783319 0.000000 35 H 8.205773 3.061776 4.243983 4.689973 0.000000 36 H 9.947360 2.508141 4.738793 4.530842 1.778305 37 H 9.003866 2.491091 4.902687 4.834319 1.775048 38 H 8.707045 4.038077 2.552164 3.501180 3.437443 39 H 10.461389 4.281574 4.512044 4.671558 3.441019 40 H 13.929017 4.518519 6.127573 4.698457 6.482428 41 H 12.944386 5.766877 6.579903 6.222659 5.499214 42 H 11.953253 4.682255 3.641795 2.538197 6.704509 43 H 6.623935 5.170863 4.620506 5.178661 5.922196 44 H 11.427155 6.866353 4.775776 5.185238 7.120092 45 H 4.588472 6.831246 5.977677 6.980174 6.623201 46 H 4.604583 5.578311 4.409458 5.890639 3.798518 47 H 2.671784 8.954807 7.755304 9.041917 8.119798 48 H 2.672732 8.058495 6.643960 8.252413 6.052133 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949075 4.793308 0.000000 39 H 3.060523 4.610973 2.410150 0.000000 40 H 5.014056 6.223895 5.995101 4.955109 0.000000 41 H 4.447174 6.218918 4.745807 2.505543 4.295545 42 H 6.216397 6.996434 4.582059 5.353148 4.200743 43 H 6.845476 5.663106 6.591552 8.268993 9.347213 44 H 7.142484 8.295394 3.773780 4.623088 6.596866 45 H 7.947904 6.665361 7.468851 9.248048 11.187220 46 H 5.510879 4.938906 4.308343 5.914420 9.450803 47 H 9.680915 8.464151 8.835992 10.687827 13.290752 48 H 7.818570 7.195787 6.409008 7.994766 11.886858 41 42 43 44 45 41 H 0.000000 42 H 6.136538 0.000000 43 H 10.426695 7.484599 0.000000 44 H 5.529353 4.165666 9.327965 0.000000 45 H 11.602001 9.284519 2.275470 10.377696 0.000000 46 H 8.398306 7.975513 4.768209 7.616781 4.293026 47 H 13.148800 11.235952 4.712158 11.638159 2.464149 48 H 10.446142 10.204637 6.321621 9.280168 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891723 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229428644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3172 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1443 729. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000104 -0.000003227 -0.000001783 2 9 0.000000010 -0.000002347 -0.000000950 3 9 0.000000129 0.000001184 -0.000001050 4 8 -0.000000050 0.000001420 0.000000414 5 7 0.000000002 -0.000001090 0.000002398 6 7 0.000000344 -0.000000255 -0.000001183 7 7 -0.000000265 0.000000313 0.000003301 8 7 -0.000000393 -0.000001228 0.000003970 9 7 0.000000137 0.000002689 0.000001038 10 6 0.000000037 -0.000000095 -0.000000050 11 6 0.000000072 -0.000000453 -0.000001708 12 6 -0.000000152 -0.000001350 0.000001170 13 6 0.000000183 0.000000390 -0.000000470 14 6 0.000000192 0.000001030 -0.000002774 15 6 -0.000000127 -0.000000934 -0.000001247 16 6 -0.000000096 -0.000000913 -0.000000668 17 6 0.000000009 0.000001846 -0.000000210 18 6 0.000000148 -0.000001176 -0.000001008 19 6 0.000000116 -0.000000611 -0.000000950 20 6 -0.000000021 0.000002141 -0.000000376 21 6 -0.000000144 -0.000001939 0.000003190 22 6 0.000000044 -0.000002437 -0.000001345 23 6 0.000000057 0.000000927 -0.000000977 24 6 -0.000000105 -0.000000257 -0.000000610 25 6 -0.000000218 0.000000242 0.000004298 26 6 -0.000000032 -0.000001121 -0.000000606 27 6 -0.000000009 0.000001221 0.000000130 28 6 0.000000162 -0.000000265 -0.000000279 29 6 -0.000000014 0.000002037 0.000000466 30 6 0.000000043 0.000001221 0.000000333 31 6 -0.000000335 0.000001918 0.000000943 32 1 0.000000156 -0.000001340 -0.000002272 33 1 -0.000000188 -0.000001331 0.000001400 34 1 -0.000000011 -0.000002479 0.000000607 35 1 0.000000163 0.000001936 -0.000002308 36 1 0.000000184 0.000001467 -0.000002980 37 1 0.000000254 0.000000649 -0.000003923 38 1 -0.000000096 0.000001492 0.000001523 39 1 0.000000020 0.000002759 0.000000096 40 1 0.000000063 -0.000001569 -0.000001361 41 1 0.000000044 0.000003306 -0.000000271 42 1 -0.000000183 -0.000003029 0.000002511 43 1 0.000000048 -0.000003556 -0.000001202 44 1 -0.000000310 0.000000966 0.000005202 45 1 0.000000048 -0.000002288 -0.000001098 46 1 0.000000018 0.000001860 0.000000106 47 1 -0.000000001 -0.000000946 -0.000000320 48 1 -0.000000038 0.000003220 0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005202 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000051 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= 2.86D-11 DEPred=-1.83D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00302 0.00374 0.00573 0.00628 Eigenvalues --- 0.00919 0.01042 0.01213 0.01489 0.01518 Eigenvalues --- 0.01735 0.01856 0.01941 0.02092 0.02110 Eigenvalues --- 0.02147 0.02159 0.02182 0.02190 0.02198 Eigenvalues --- 0.02208 0.02217 0.02222 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02391 0.02501 Eigenvalues --- 0.02515 0.02707 0.03065 0.03784 0.04060 Eigenvalues --- 0.04819 0.04893 0.05217 0.05524 0.05572 Eigenvalues --- 0.05685 0.05758 0.05949 0.06427 0.06882 Eigenvalues --- 0.07609 0.08269 0.08416 0.09319 0.12671 Eigenvalues --- 0.14628 0.14984 0.15580 0.15944 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16043 0.16086 0.16116 0.16285 0.17474 Eigenvalues --- 0.17693 0.19341 0.21310 0.21902 0.22282 Eigenvalues --- 0.22586 0.22775 0.23456 0.24088 0.24120 Eigenvalues --- 0.24463 0.24699 0.24927 0.25039 0.25076 Eigenvalues --- 0.25423 0.25870 0.26256 0.26672 0.27691 Eigenvalues --- 0.28696 0.28979 0.29568 0.30982 0.31574 Eigenvalues --- 0.32681 0.33403 0.34097 0.34279 0.34499 Eigenvalues --- 0.34544 0.34576 0.34620 0.34928 0.35260 Eigenvalues --- 0.35442 0.35478 0.35514 0.35575 0.35624 Eigenvalues --- 0.35650 0.35743 0.35940 0.36127 0.36290 Eigenvalues --- 0.37015 0.39699 0.41898 0.42316 0.42589 Eigenvalues --- 0.43149 0.43614 0.44740 0.45887 0.46521 Eigenvalues --- 0.46746 0.46905 0.47453 0.47617 0.48070 Eigenvalues --- 0.48183 0.49113 0.50118 0.50947 0.52552 Eigenvalues --- 0.52927 0.53865 0.55238 0.56695 0.61668 Eigenvalues --- 0.64238 0.65599 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.23757958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44631514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 -0.00000 0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.080355D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745251 -1.570282 2.611274 2 9 0 -3.549742 -0.898619 1.750511 3 9 0 -6.946877 -0.979043 -1.466052 4 8 0 -0.786285 0.289489 -1.237563 5 7 0 -2.181894 2.002425 0.774042 6 7 0 1.563629 -1.046313 0.241179 7 7 0 -1.975605 2.737077 -0.338042 8 7 0 -3.800811 3.472922 0.762437 9 7 0 8.679465 0.813915 -1.719941 10 6 0 -1.504199 -0.187917 -0.127175 11 6 0 -0.870558 -1.549399 0.280153 12 6 0 -1.370799 0.828624 1.032155 13 6 0 -2.977451 -0.400216 -0.488846 14 6 0 -0.778638 -2.495176 -0.919891 15 6 0 0.492557 -1.364300 0.895619 16 6 0 -3.933675 -0.750496 0.461862 17 6 0 -3.426303 -0.253475 -1.801892 18 6 0 2.660456 -0.940684 1.072212 19 6 0 -5.271356 -0.950464 0.169954 20 6 0 -4.760416 -0.446056 -2.148549 21 6 0 -3.280116 2.444258 1.407469 22 6 0 2.403995 -1.185991 2.393533 23 6 0 -5.659032 -0.791077 -1.152011 24 6 0 3.964018 -0.574784 0.486992 25 6 0 -2.969851 3.607833 -0.299323 26 6 0 5.149482 -0.668239 1.227217 27 6 0 4.019609 -0.123458 -0.837512 28 6 0 6.364290 -0.309999 0.664859 29 6 0 5.230601 0.235723 -1.410066 30 6 0 6.406786 0.144753 -0.658322 31 6 0 7.665780 0.515503 -1.247028 32 1 0 -1.528067 -1.981991 1.042064 33 1 0 -0.323305 1.131716 1.105267 34 1 0 -1.695449 0.405593 1.982874 35 1 0 -0.109856 -2.072029 -1.669953 36 1 0 -1.764801 -2.646811 -1.364747 37 1 0 -0.385484 -3.463404 -0.602760 38 1 0 -1.011313 1.229685 -1.350458 39 1 0 -2.700293 0.009855 -2.562141 40 1 0 -5.980348 -1.217494 0.943277 41 1 0 -5.107037 -0.333117 -3.168523 42 1 0 -3.647031 1.993287 2.319033 43 1 0 3.081733 -1.154205 3.233491 44 1 0 -3.091967 4.364679 -1.060492 45 1 0 5.129107 -1.036092 2.247527 46 1 0 3.099803 -0.057633 -1.406869 47 1 0 7.281036 -0.385266 1.238734 48 1 0 5.272558 0.587507 -2.434799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431592 0.000000 3 F 8.725995 4.679025 0.000000 4 O 4.540693 4.239915 6.293987 0.000000 5 N 4.970698 3.352694 6.050804 2.988047 0.000000 6 N 2.561569 5.333523 8.680316 3.081094 4.858774 7 N 5.886838 4.478644 6.308368 2.866061 1.348703 8 N 7.036958 4.488842 5.889302 4.818880 2.187096 9 N 9.348560 12.826938 15.730916 9.492531 11.207214 10 C 3.803953 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124659 6.347928 2.385806 3.818243 12 C 3.567357 2.871794 6.371919 2.404982 1.449933 13 C 4.983805 2.364455 4.128718 2.416087 2.828512 14 C 3.955603 4.166420 6.375274 2.802737 5.006690 15 C 1.746355 4.157870 7.814800 2.986791 4.301430 16 C 5.213863 1.352761 3.584477 3.725007 3.277921 17 C 6.213846 3.612620 3.610218 2.753720 3.643223 18 C 2.536359 6.247273 9.937057 4.327634 5.674430 19 C 6.522559 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143023 4.602757 21 C 5.811133 3.371232 5.781111 4.225922 1.342587 22 C 1.716544 5.995252 10.118203 5.053690 5.815421 23 C 7.468890 3.589610 1.338842 4.991854 4.858376 24 C 3.982971 7.626136 11.091683 5.127030 6.670580 25 C 7.006172 4.984597 6.182024 4.081625 2.085743 26 C 4.703887 8.717994 12.396459 6.498132 7.815810 27 C 4.970799 8.037028 11.017754 4.840164 6.750935 28 C 6.078688 9.990653 13.497243 7.423565 8.854179 29 C 6.288974 9.400554 12.238045 6.019599 7.926957 30 C 6.759037 10.296774 13.425187 7.217807 8.903260 31 C 8.193334 11.694996 14.690520 8.455092 10.162300 32 H 2.792830 2.400575 6.054755 3.302509 4.046591 33 H 3.272715 3.866329 7.412064 2.532301 2.078989 34 H 3.202496 2.278896 6.433491 3.348323 2.061013 35 H 4.394526 4.990920 6.926836 2.494251 5.183399 36 H 4.823694 3.993372 5.444779 3.097665 5.134566 37 H 3.897754 4.704098 7.068890 3.827248 5.915907 38 H 5.159521 4.537545 6.334253 0.973320 2.545758 39 H 6.413488 4.488413 4.495865 2.344382 3.920355 40 H 6.938325 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773378 5.436454 42 H 5.663618 2.948865 5.835289 4.871977 2.129250 43 H 2.453452 6.800075 11.076525 6.085733 6.612033 44 H 7.964287 5.984447 6.601527 4.685584 3.126338 45 H 4.431238 8.694156 12.634212 6.992487 8.053228 46 H 4.896683 7.408965 10.089017 3.905232 6.074252 47 H 6.782671 10.855009 14.494894 8.465755 9.770571 48 H 7.114452 9.877165 12.357473 6.183185 8.238174 6 7 8 9 10 6 N 0.000000 7 N 5.213033 0.000000 8 N 7.033663 2.254750 0.000000 9 N 7.611935 10.915068 12.999608 0.000000 10 C 3.206883 2.970232 4.412207 10.356042 0.000000 11 C 2.485937 4.469582 5.834611 10.039351 1.555972 12 C 3.570980 2.425989 3.601391 10.420271 1.547642 13 C 4.644544 3.296824 4.152690 11.784456 1.531779 14 C 2.988897 5.398865 6.897967 10.052158 2.545247 15 C 1.294837 4.943181 6.469116 8.866298 2.533184 16 C 5.509679 4.078855 4.236185 12.895695 2.562384 17 C 5.449969 3.631912 4.538951 12.153011 2.550188 18 C 1.380146 6.083404 7.830955 6.863177 4.398812 19 C 6.836028 4.971720 4.698923 14.188381 3.855027 20 C 6.787095 4.600593 4.975246 13.505616 3.841294 21 C 6.083271 2.198705 1.321112 12.468773 3.526664 22 C 2.314811 6.483275 7.928780 7.765424 4.756480 23 C 7.360228 5.165081 5.029889 14.439219 4.321658 24 C 2.458583 6.850418 8.760843 5.388365 5.516183 25 C 6.519637 1.322211 1.355001 12.063611 4.072529 26 C 3.738122 8.050657 9.872841 4.831491 6.807097 27 C 2.836736 6.661435 8.755156 4.834419 5.569667 28 C 4.875244 8.935565 10.846626 3.508631 7.909194 29 C 4.221008 7.702948 9.836952 3.510697 6.868975 30 C 5.067929 8.779931 10.830064 2.596129 7.935772 31 C 6.472270 9.935691 12.011119 1.157693 9.264848 32 H 3.327987 4.937063 5.916049 10.937984 2.141586 33 H 3.008485 2.718532 4.206165 9.441010 2.157511 34 H 3.970280 3.301660 3.915421 11.023448 2.200258 35 H 2.739538 5.327524 7.091273 9.251126 2.806107 36 H 4.027287 5.484962 6.791272 11.008428 2.765078 37 H 3.217702 6.406600 7.851168 10.085477 3.493784 38 H 3.787321 2.055985 4.156649 9.706728 1.936222 39 H 5.211058 3.592984 4.925118 11.439174 2.720076 40 H 7.578512 5.772208 5.175238 15.037603 4.716122 41 H 7.525457 5.219539 5.625354 13.909770 4.717130 42 H 6.380253 3.225978 2.153127 13.024850 3.915777 43 H 3.357114 7.312632 8.653660 7.729462 5.767024 44 H 7.255878 2.101734 2.149595 12.312978 4.911030 45 H 4.091230 8.449787 10.113364 5.636344 7.096433 46 H 2.460362 5.891736 8.049172 5.655992 4.780317 47 H 5.841305 9.895486 11.743926 3.485311 8.892976 48 H 4.856581 7.845566 10.043603 3.488452 7.200754 11 12 13 14 15 11 C 0.000000 12 C 2.543765 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899844 3.067480 0.000000 15 C 1.507031 2.880912 3.858388 2.488151 0.000000 16 C 3.170796 3.063852 1.393164 3.861011 4.489591 17 C 3.542056 3.664405 1.395382 3.579564 4.885485 18 C 3.669599 4.402621 5.874947 4.267586 2.215947 19 C 4.442734 4.372973 2.449243 4.874260 5.824135 20 C 4.716668 4.819875 2.436325 4.643603 6.140347 21 C 4.798553 2.529156 3.432004 6.005997 5.385181 22 C 3.914222 4.490110 6.155120 4.777227 2.434981 23 C 5.055257 5.077692 2.789881 5.174560 6.508719 24 C 4.936171 5.543197 7.011899 5.306601 3.583483 25 C 5.598202 3.471859 4.012535 6.514080 6.175619 26 C 6.157456 6.692736 8.310460 6.564327 4.720319 27 C 5.214999 5.784342 7.011206 5.353037 4.121107 28 C 7.350315 7.827066 9.413145 7.635958 5.970096 29 C 6.577814 7.063600 8.284032 6.618839 5.506842 30 C 7.530645 7.988505 9.401575 7.659501 6.298418 31 C 8.914324 9.324831 10.709423 8.971032 7.718790 32 H 1.095428 2.815029 2.635605 2.162006 2.117997 33 H 2.858090 1.092910 3.454346 4.178868 2.634327 34 H 2.720605 1.090055 2.898665 4.204883 3.016954 35 H 2.157481 4.159946 3.523219 1.090374 2.728725 36 H 2.170180 4.240168 2.699057 1.092432 3.442348 37 H 2.162926 4.697372 4.014273 1.092066 2.724396 38 H 3.225215 2.442729 2.695302 3.756876 3.746364 39 H 3.722611 3.918788 2.131554 3.558780 4.902927 40 H 5.163318 5.044051 3.425831 5.671125 6.474746 41 H 5.596468 5.740628 3.423493 5.335342 6.995430 42 H 4.941301 2.862469 3.749851 6.234148 5.516855 43 H 4.949646 5.348134 7.151084 5.826770 3.494799 44 H 6.458196 4.454804 4.800429 7.240778 7.035366 45 H 6.334826 6.870449 8.579531 6.860241 4.840761 46 H 4.564557 5.169194 6.155741 4.606633 3.715718 47 H 8.289908 8.739019 10.402947 8.606377 6.867291 48 H 7.048065 7.497473 8.533755 6.958079 6.144074 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625048 6.766193 0.000000 19 C 1.383686 2.788941 7.982970 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395257 4.195132 6.845483 4.125605 4.815648 22 C 6.639809 7.243173 1.368150 7.994422 8.515092 23 C 2.362856 2.386721 8.612980 1.386827 1.385510 24 C 7.899687 7.743325 1.475005 9.248447 9.114736 25 C 4.528068 4.168425 7.366850 5.127886 4.802060 26 C 9.115716 9.104484 2.508686 10.478135 10.471449 27 C 8.083086 7.509230 2.482378 9.381948 8.883227 28 C 10.309380 10.096721 3.779164 11.663763 11.475751 29 C 9.405355 8.679564 3.761819 10.686187 10.041445 30 C 10.439416 9.907370 4.267072 11.758594 11.281677 31 C 11.792812 11.132543 5.705491 13.096808 12.495907 32 H 2.764084 3.831339 4.316128 3.979552 4.794496 33 H 4.122070 4.472016 3.633011 5.449173 5.724041 34 H 2.942732 4.213630 4.649266 4.232337 5.214210 35 H 4.573038 3.784623 4.058822 5.593232 4.949804 36 H 3.411234 2.946140 5.332218 4.186744 3.798865 37 H 4.591617 4.581282 4.295044 5.548306 5.534789 38 H 3.968101 2.869797 4.905275 5.021222 4.183400 39 H 3.353201 1.083702 6.545966 3.872585 2.150121 40 H 2.153769 3.871490 8.646199 1.082591 3.412146 41 H 3.838057 2.167692 8.870565 3.399051 1.083166 42 H 3.325597 4.698796 7.067329 3.990319 5.210500 43 H 7.553864 8.277738 2.212282 8.899487 9.537670 44 H 5.402874 4.689221 8.110837 5.874902 5.206800 45 H 9.241438 9.497649 2.735819 10.606284 10.838648 46 H 7.310405 6.540983 2.668080 8.565035 7.904683 47 H 11.247518 11.131482 4.656820 12.610483 12.508955 48 H 9.743492 8.762306 4.632232 10.969240 10.090133 21 22 23 24 25 21 C 0.000000 22 C 6.816168 0.000000 23 C 4.762097 8.816986 0.000000 24 C 7.901859 2.538138 9.764026 0.000000 25 C 2.088854 7.688332 5.225819 8.135793 0.000000 26 C 8.987673 3.027550 11.067962 1.400712 9.302618 27 C 8.057239 3.765479 9.706735 1.400391 7.941331 28 C 10.057434 4.409037 12.169335 2.421374 10.168837 29 C 9.233008 4.947558 10.940979 2.420740 8.936011 30 C 10.168151 5.206441 12.112120 2.792237 10.002156 31 C 11.427121 6.620812 13.389055 4.230673 11.116533 32 H 4.774398 4.233343 4.826708 5.696608 5.926567 33 H 3.249127 3.803887 6.104295 4.655701 3.886931 34 H 2.645452 4.416698 5.193218 5.935349 4.133627 35 H 6.318064 4.859673 5.718606 4.846710 6.505308 36 H 5.991689 5.799786 4.319031 6.367229 6.458161 37 H 6.878982 4.684610 5.937450 5.333840 7.534815 38 H 3.772110 5.614026 5.071898 5.602343 3.255203 39 H 4.692581 7.214049 3.374032 7.352010 4.258927 40 H 4.573309 8.508904 2.162246 9.975555 5.821592 41 H 5.656072 9.385065 2.140268 9.782905 5.322683 42 H 1.081180 6.835808 4.883542 8.238897 3.149781 43 H 7.533686 1.079755 9.785983 2.942348 8.472276 44 H 3.132770 8.540832 5.760210 8.750996 1.080327 45 H 9.139670 2.733134 11.313745 2.160954 9.677067 46 H 7.408328 4.024971 8.793184 2.145000 7.176559 47 H 10.934927 5.075456 13.165322 3.406412 11.108157 48 H 9.558179 5.889545 11.092597 3.405886 9.034376 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790958 0.000000 29 C 2.789084 1.386842 2.426598 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808076 6.145215 8.076332 7.524015 8.389055 33 H 5.762475 4.920443 6.855394 6.162433 7.026981 34 H 6.969736 6.395026 8.198087 7.714341 8.525852 35 H 6.166430 4.641375 7.104270 5.823551 6.957308 36 H 7.644628 6.332826 8.698397 7.566156 8.664104 37 H 6.465107 5.533099 7.557133 6.773160 7.691346 38 H 6.942760 5.234910 7.799464 6.320839 7.528899 39 H 8.742884 6.938962 9.627175 8.017317 9.304923 40 H 11.146992 10.216030 12.381081 11.547097 12.564312 41 H 11.163826 9.421955 12.094903 10.501548 11.793963 42 H 9.254967 8.556971 10.405189 9.788133 10.647110 43 H 2.921795 4.302920 4.252732 5.302090 5.281049 44 H 9.923979 8.412349 10.688791 9.297076 10.401722 45 H 1.084787 3.403139 2.134883 3.873732 3.386859 46 H 3.392998 1.083764 3.874612 2.150899 3.396677 47 H 2.150286 3.875080 1.084169 3.406765 2.155007 48 H 3.873295 2.150972 3.406652 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350958 3.339255 0.000000 34 H 9.903381 2.571711 1.783319 0.000000 35 H 8.205773 3.061775 4.243983 4.689974 0.000000 36 H 9.947359 2.508141 4.738792 4.530843 1.778305 37 H 9.003868 2.491090 4.902689 4.834320 1.775048 38 H 8.707049 4.038077 2.552163 3.501181 3.437444 39 H 10.461390 4.281572 4.512042 4.671560 3.441018 40 H 13.929018 4.518520 6.127574 4.698461 6.482429 41 H 12.944387 5.766876 6.579902 6.222661 5.499213 42 H 11.953256 4.682253 3.641797 2.538198 6.704507 43 H 6.623931 5.170865 4.620504 5.178656 5.922196 44 H 11.427164 6.866349 4.775777 5.185239 7.120087 45 H 4.588472 6.831239 5.977704 6.980191 6.623182 46 H 4.604583 5.578316 4.409427 5.890618 3.798541 47 H 2.671783 8.954804 7.755324 9.041929 8.119785 48 H 2.672732 8.058499 6.643939 8.252397 6.052149 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949072 4.793308 0.000000 39 H 3.060517 4.610970 2.410148 0.000000 40 H 5.014056 6.223894 5.995100 4.955109 0.000000 41 H 4.447170 6.218915 4.745805 2.505543 4.295544 42 H 6.216392 6.996431 4.582058 5.353146 4.200737 43 H 6.845478 5.663110 6.591551 8.268991 9.347214 44 H 7.142473 8.295387 3.773776 4.623078 6.596854 45 H 7.947887 6.665335 7.468869 9.248049 11.187224 46 H 5.510898 4.938936 4.308323 5.914416 9.450800 47 H 9.680903 8.464134 8.836008 10.687829 13.290757 48 H 7.818584 7.195810 6.408996 7.994764 11.886856 41 42 43 44 45 41 H 0.000000 42 H 6.136534 0.000000 43 H 10.426693 7.484598 0.000000 44 H 5.529338 4.165667 9.327966 0.000000 45 H 11.602000 9.284549 2.275481 10.377735 0.000000 46 H 8.398305 7.975486 4.768201 7.616747 4.293026 47 H 13.148802 11.235978 4.712162 11.638196 2.464150 48 H 10.446142 10.204617 6.321613 9.280142 4.957906 46 47 48 46 H 0.000000 47 H 4.958757 0.000000 48 H 2.488717 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891728 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2231833526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1595 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000129 -0.000002855 -0.000001681 2 9 0.000000075 -0.000002338 -0.000000977 3 9 0.000000038 0.000001185 -0.000001081 4 8 0.000000024 0.000001315 0.000000500 5 7 -0.000000322 -0.000001119 0.000002542 6 7 -0.000000233 -0.000000089 -0.000001086 7 7 -0.000000188 0.000000096 0.000003326 8 7 -0.000000093 -0.000001138 0.000004368 9 7 -0.000000208 0.000002602 0.000001206 10 6 -0.000000028 0.000000118 -0.000000190 11 6 0.000000128 -0.000000393 -0.000001704 12 6 0.000000014 -0.000001302 0.000001055 13 6 -0.000000121 0.000000262 -0.000000245 14 6 0.000000163 0.000000979 -0.000002825 15 6 0.000000270 -0.000001133 -0.000001607 16 6 0.000000162 -0.000000797 -0.000000896 17 6 0.000000063 0.000001819 -0.000000158 18 6 -0.000000035 -0.000001023 -0.000000849 19 6 0.000000063 -0.000000605 -0.000001058 20 6 0.000000102 0.000002154 -0.000000500 21 6 -0.000000248 -0.000001894 0.000002728 22 6 0.000000030 -0.000002845 -0.000001131 23 6 0.000000007 0.000000878 -0.000000712 24 6 0.000000146 -0.000000338 -0.000000444 25 6 -0.000000385 0.000000075 0.000004360 26 6 0.000000251 -0.000001000 -0.000000586 27 6 0.000000067 0.000001311 -0.000000267 28 6 -0.000000101 -0.000000273 -0.000000336 29 6 0.000000197 0.000001964 0.000000496 30 6 0.000000019 0.000001243 0.000000303 31 6 -0.000000084 0.000002000 0.000000779 32 1 0.000000111 -0.000001357 -0.000002163 33 1 -0.000000026 -0.000001354 0.000001488 34 1 -0.000000079 -0.000002455 0.000000558 35 1 0.000000156 0.000001923 -0.000002308 36 1 0.000000208 0.000001430 -0.000002997 37 1 0.000000254 0.000000659 -0.000003946 38 1 -0.000000105 0.000001472 0.000001577 39 1 -0.000000005 0.000002802 0.000000121 40 1 0.000000079 -0.000001569 -0.000001336 41 1 0.000000026 0.000003320 -0.000000334 42 1 -0.000000152 -0.000002995 0.000002357 43 1 0.000000073 -0.000003613 -0.000001222 44 1 -0.000000322 0.000001019 0.000005228 45 1 0.000000027 -0.000002237 -0.000001002 46 1 -0.000000040 0.000001814 0.000000048 47 1 -0.000000044 -0.000000892 -0.000000242 48 1 -0.000000065 0.000003172 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005228 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000084 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= -4.77D-11 DEPred=-9.08D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00302 0.00374 0.00573 0.00628 Eigenvalues --- 0.00919 0.01042 0.01213 0.01489 0.01518 Eigenvalues --- 0.01735 0.01856 0.01941 0.02092 0.02110 Eigenvalues --- 0.02147 0.02159 0.02182 0.02190 0.02198 Eigenvalues --- 0.02208 0.02217 0.02222 0.02238 0.02270 Eigenvalues --- 0.02273 0.02281 0.02305 0.02391 0.02501 Eigenvalues --- 0.02515 0.02707 0.03065 0.03784 0.04060 Eigenvalues --- 0.04819 0.04893 0.05217 0.05524 0.05572 Eigenvalues --- 0.05685 0.05758 0.05949 0.06427 0.06882 Eigenvalues --- 0.07609 0.08269 0.08416 0.09319 0.12671 Eigenvalues --- 0.14628 0.14984 0.15580 0.15944 0.15997 Eigenvalues --- 0.16000 0.16003 0.16007 0.16010 0.16013 Eigenvalues --- 0.16043 0.16086 0.16116 0.16285 0.17474 Eigenvalues --- 0.17693 0.19341 0.21310 0.21902 0.22282 Eigenvalues --- 0.22586 0.22775 0.23456 0.24088 0.24120 Eigenvalues --- 0.24463 0.24699 0.24927 0.25039 0.25076 Eigenvalues --- 0.25423 0.25870 0.26256 0.26672 0.27691 Eigenvalues --- 0.28696 0.28979 0.29568 0.30982 0.31574 Eigenvalues --- 0.32681 0.33403 0.34097 0.34279 0.34499 Eigenvalues --- 0.34544 0.34576 0.34620 0.34928 0.35260 Eigenvalues --- 0.35442 0.35478 0.35514 0.35575 0.35624 Eigenvalues --- 0.35650 0.35743 0.35940 0.36127 0.36290 Eigenvalues --- 0.37015 0.39699 0.41898 0.42316 0.42589 Eigenvalues --- 0.43149 0.43614 0.44740 0.45887 0.46521 Eigenvalues --- 0.46746 0.46905 0.47453 0.47617 0.48070 Eigenvalues --- 0.48183 0.49113 0.50118 0.50947 0.52552 Eigenvalues --- 0.52927 0.53865 0.55238 0.56695 0.61668 Eigenvalues --- 0.64238 0.65599 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.34777839D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44631511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 -0.00000 3.24380 R3 2.55635 -0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 -0.00000 0.00000 -0.00000 -0.00000 2.54868 R8 2.73998 -0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.44689 -0.00000 0.00000 -0.00000 -0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 0.00000 0.00000 0.00000 0.00000 2.49862 R13 2.49654 -0.00000 0.00000 -0.00000 -0.00000 2.49654 R14 2.56058 -0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 -0.00000 0.00000 -0.00000 -0.00000 2.18772 R16 2.94036 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R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R37 2.04689 0.00000 0.00000 0.00000 0.00000 2.04689 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R41 2.64636 0.00000 0.00000 0.00000 0.00000 2.64636 R42 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 -0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 0.00000 0.00000 0.00000 0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02353 D103 0.00880 0.00000 0.00000 -0.00000 -0.00000 0.00879 D104 -3.11838 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 0.00000 0.00000 -0.00529 D107 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 0.00000 0.00000 3.13663 D109 -0.00448 -0.00000 0.00000 0.00000 0.00000 -0.00447 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12287 0.00000 0.00000 0.00001 0.00001 3.12288 D112 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D116 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.941238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745245 -1.570314 2.611261 2 9 0 -3.549740 -0.898632 1.750504 3 9 0 -6.946883 -0.979027 -1.466053 4 8 0 -0.786286 0.289487 -1.237568 5 7 0 -2.181886 2.002416 0.774050 6 7 0 1.563624 -1.046315 0.241174 7 7 0 -1.975595 2.737075 -0.338029 8 7 0 -3.800773 3.472945 0.762479 9 7 0 8.679455 0.813935 -1.719938 10 6 0 -1.504200 -0.187922 -0.127181 11 6 0 -0.870562 -1.549407 0.280139 12 6 0 -1.370795 0.828610 1.032154 13 6 0 -2.977453 -0.400216 -0.488852 14 6 0 -0.778642 -2.495178 -0.919910 15 6 0 0.492553 -1.364314 0.895608 16 6 0 -3.933675 -0.750500 0.461856 17 6 0 -3.426308 -0.253467 -1.801896 18 6 0 2.660451 -0.940693 1.072209 19 6 0 -5.271358 -0.950462 0.169950 20 6 0 -4.760422 -0.446043 -2.148551 21 6 0 -3.280092 2.444264 1.407494 22 6 0 2.403989 -1.186021 2.393526 23 6 0 -5.659036 -0.791067 -1.152013 24 6 0 3.964013 -0.574785 0.486991 25 6 0 -2.969824 3.607850 -0.299289 26 6 0 5.149465 -0.668147 1.227247 27 6 0 4.019615 -0.123544 -0.837541 28 6 0 6.364271 -0.309904 0.664889 29 6 0 5.230606 0.235641 -1.410095 30 6 0 6.406779 0.144761 -0.658322 31 6 0 7.665772 0.515517 -1.247026 32 1 0 -1.528072 -1.982003 1.042048 33 1 0 -0.323300 1.131697 1.105271 34 1 0 -1.695449 0.405573 1.982869 35 1 0 -0.109860 -2.072028 -1.669970 36 1 0 -1.764805 -2.646811 -1.364767 37 1 0 -0.385488 -3.463409 -0.602785 38 1 0 -1.011311 1.229685 -1.350457 39 1 0 -2.700298 0.009867 -2.562144 40 1 0 -5.980349 -1.217495 0.943274 41 1 0 -5.107044 -0.333097 -3.168524 42 1 0 -3.647005 1.993291 2.319057 43 1 0 3.081727 -1.154253 3.233485 44 1 0 -3.091935 4.364706 -1.060449 45 1 0 5.129083 -1.035926 2.247583 46 1 0 3.099818 -0.057785 -1.406921 47 1 0 7.281008 -0.385098 1.238789 48 1 0 5.272571 0.587358 -2.434851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431586 0.000000 3 F 8.725992 4.679025 0.000000 4 O 4.540698 4.239915 6.293988 0.000000 5 N 4.970698 3.352696 6.050806 2.988047 0.000000 6 N 2.561569 5.333515 8.680316 3.081092 4.858761 7 N 5.886840 4.478646 6.308372 2.866062 1.348703 8 N 7.036955 4.488864 5.889348 4.818892 2.187096 9 N 9.348563 12.826928 15.730913 9.492523 11.207194 10 C 3.803956 2.866190 5.660496 1.405802 2.463546 11 C 2.836441 3.124657 6.347928 2.385806 3.818241 12 C 3.567358 2.871793 6.371918 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828514 14 C 3.955601 4.166420 6.375279 2.802736 5.006690 15 C 1.746355 4.157865 7.814799 2.986792 4.301426 16 C 5.213859 1.352761 3.584477 3.725006 3.277922 17 C 6.213847 3.612619 3.610218 2.753721 3.643225 18 C 2.536360 6.247266 9.937057 4.327634 5.674418 19 C 6.522555 2.337692 2.341945 4.861527 4.316163 20 C 7.364249 4.107702 2.351699 4.143024 4.602759 21 C 5.811130 3.371249 5.781137 4.225929 1.342586 22 C 1.716544 5.995245 10.118201 5.053694 5.815417 23 C 7.468887 3.589610 1.338842 4.991854 4.858378 24 C 3.982972 7.626128 11.091683 5.127028 6.670565 25 C 7.006171 4.984610 6.182052 4.081634 2.085743 26 C 4.703888 8.717976 12.396457 6.498117 7.815754 27 C 4.970803 8.037032 11.017756 4.840176 6.750966 28 C 6.078689 9.990635 13.497239 7.423549 8.854126 29 C 6.288978 9.400556 12.238047 6.019607 7.926981 30 C 6.759040 10.296766 13.425185 7.217801 8.903243 31 C 8.193337 11.694987 14.690518 8.455085 10.162282 32 H 2.792828 2.400572 6.054753 3.302508 4.046590 33 H 3.272714 3.866326 7.412065 2.532304 2.078990 34 H 3.202498 2.278890 6.433485 3.348323 2.061012 35 H 4.394526 4.990919 6.926840 2.494249 5.183398 36 H 4.823692 3.993374 5.444786 3.097665 5.134570 37 H 3.897750 4.704098 7.068896 3.827247 5.915907 38 H 5.159525 4.537545 6.334254 0.973320 2.545759 39 H 6.413490 4.488413 4.495865 2.344383 3.920356 40 H 6.938319 2.580920 2.606897 5.831411 4.982447 41 H 8.317807 5.190555 2.588560 4.773379 5.436456 42 H 5.663614 2.948886 5.835317 4.871985 2.129250 43 H 2.453450 6.800068 11.076523 6.085740 6.612035 44 H 7.964287 5.984460 6.601561 4.685594 3.126338 45 H 4.431239 8.694131 12.634211 6.992467 8.053142 46 H 4.896688 7.408980 10.089023 3.905264 6.074328 47 H 6.782670 10.854984 14.494888 8.465733 9.770494 48 H 7.114456 9.877173 12.357475 6.183201 8.238226 6 7 8 9 10 6 N 0.000000 7 N 5.213021 0.000000 8 N 7.033650 2.254750 0.000000 9 N 7.611934 10.915046 12.999571 0.000000 10 C 3.206879 2.970232 4.412221 10.356034 0.000000 11 C 2.485937 4.469582 5.834622 10.039349 1.555972 12 C 3.570968 2.425989 3.601392 10.420257 1.547642 13 C 4.644541 3.296827 4.152718 11.784450 1.531779 14 C 2.988902 5.398866 6.897986 10.052158 2.545247 15 C 1.294836 4.943178 6.469115 8.866297 2.533184 16 C 5.509674 4.078857 4.236216 12.895687 2.562383 17 C 5.449969 3.631916 4.538986 12.153006 2.550188 18 C 1.380146 6.083393 7.830936 6.863178 4.398809 19 C 6.836025 4.971723 4.698962 14.188374 3.855027 20 C 6.787096 4.600597 4.975288 13.505612 3.841294 21 C 6.083258 2.198704 1.321112 12.468744 3.526673 22 C 2.314810 6.483272 7.928767 7.765429 4.756481 23 C 7.360228 5.165085 5.029933 14.439215 4.321658 24 C 2.458583 6.850402 8.760817 5.388366 5.516178 25 C 6.519625 1.322211 1.355001 12.063578 4.072538 26 C 3.738128 8.050597 9.872762 4.831490 6.807081 27 C 2.836727 6.661471 8.755186 4.834419 5.569676 28 C 4.875248 8.935507 10.846548 3.508631 7.909178 29 C 4.221002 7.702976 9.836973 3.510696 6.868980 30 C 5.067928 8.779913 10.830033 2.596129 7.935766 31 C 6.472269 9.935670 12.011085 1.157693 9.264840 32 H 3.327987 4.937062 5.916062 10.937982 2.141586 33 H 3.008469 2.718534 4.206158 9.440995 2.157512 34 H 3.970270 3.301659 3.915420 11.023438 2.200256 35 H 2.739545 5.327524 7.091289 9.251126 2.806107 36 H 4.027292 5.484966 6.791301 11.008428 2.765080 37 H 3.217709 6.406601 7.851187 10.085480 3.493784 38 H 3.787315 2.055986 4.156659 9.706715 1.936221 39 H 5.211060 3.592986 4.925147 11.439171 2.720076 40 H 7.578508 5.772210 5.175274 15.037595 4.716121 41 H 7.525459 5.219544 5.625397 13.909768 4.717131 42 H 6.380240 3.225977 2.153127 13.024822 3.915786 43 H 3.357113 7.312636 8.653649 7.729472 5.767027 44 H 7.255867 2.101735 2.149594 12.312942 4.911040 45 H 4.091245 8.449697 10.113249 5.636342 7.096413 46 H 2.460345 5.891824 8.049256 5.655990 4.780341 47 H 5.841311 9.895403 11.743817 3.485313 8.892954 48 H 4.856571 7.845627 10.043661 3.488452 7.200766 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.520114 2.530775 0.000000 14 C 1.530702 3.899843 3.067482 0.000000 15 C 1.507032 2.880908 3.858387 2.488151 0.000000 16 C 3.170795 3.063851 1.393164 3.861013 4.489589 17 C 3.542057 3.664405 1.395382 3.579567 4.885486 18 C 3.669600 4.402611 5.874946 4.267590 2.215948 19 C 4.442734 4.372972 2.449243 4.874263 5.824133 20 C 4.716668 4.819875 2.436325 4.643607 6.140348 21 C 4.798560 2.529156 3.432024 6.006010 5.385178 22 C 3.914222 4.490107 6.155120 4.777226 2.434981 23 C 5.055257 5.077692 2.789881 5.174564 6.508718 24 C 4.936171 5.543184 7.011896 5.306605 3.583484 25 C 5.598209 3.471860 4.012554 6.514093 6.175618 26 C 6.157464 6.692693 8.310450 6.564357 4.720324 27 C 5.214990 5.784365 7.011212 5.353009 4.121102 28 C 7.350321 7.827027 9.413134 7.635982 5.970099 29 C 6.577807 7.063618 8.284035 6.618816 5.506838 30 C 7.530644 7.988493 9.401570 7.659502 6.298418 31 C 8.914322 9.324818 10.709418 8.971032 7.718790 32 H 1.095429 2.815028 2.635604 2.162007 2.117997 33 H 2.858087 1.092910 3.454347 4.178866 2.634321 34 H 2.720603 1.090055 2.898661 4.204881 3.016951 35 H 2.157481 4.159944 3.523221 1.090374 2.728726 36 H 2.170180 4.240169 2.699061 1.092432 3.442348 37 H 2.162927 4.697370 4.014276 1.092066 2.724396 38 H 3.225214 2.442729 2.695302 3.756875 3.746364 39 H 3.722612 3.918788 2.131554 3.558784 4.902930 40 H 5.163316 5.044049 3.425830 5.671127 6.474742 41 H 5.596469 5.740629 3.423493 5.335347 6.995432 42 H 4.941309 2.862469 3.749870 6.234161 5.516852 43 H 4.949645 5.348136 7.151085 5.826768 3.494799 44 H 6.458205 4.454804 4.800449 7.240793 7.035366 45 H 6.334844 6.870385 8.579518 6.860296 4.840774 46 H 4.564540 5.169252 6.155756 4.606573 3.715708 47 H 8.289916 8.738963 10.402932 8.606415 6.867296 48 H 7.048051 7.497509 8.533764 6.958036 6.144067 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625044 6.766195 0.000000 19 C 1.383686 2.788941 7.982967 0.000000 20 C 2.755074 1.391803 8.104772 2.427126 0.000000 21 C 3.395279 4.195154 6.845466 4.125630 4.815673 22 C 6.639805 7.243174 1.368150 7.994418 8.515093 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899682 7.743325 1.475005 9.248444 9.114736 25 C 4.528086 4.168450 7.366835 5.127909 4.802089 26 C 9.115703 9.104479 2.508687 10.478126 10.471447 27 C 8.083089 7.509236 2.482379 9.381951 8.883231 28 C 10.309367 10.096715 3.779165 11.663753 11.475747 29 C 9.405357 8.679567 3.761820 10.686189 10.041447 30 C 10.439410 9.907367 4.267074 11.758589 11.281675 31 C 11.792805 11.132540 5.705492 13.096803 12.495905 32 H 2.764082 3.831338 4.316128 3.979550 4.794495 33 H 4.122069 4.472019 3.632997 5.449173 5.724043 34 H 2.942727 4.213627 4.649258 4.232331 5.214206 35 H 4.573039 3.784626 4.058828 5.593235 4.949808 36 H 3.411239 2.946145 5.332222 4.186749 3.798870 37 H 4.591620 4.581286 4.295049 5.548310 5.534793 38 H 3.968101 2.869799 4.905271 5.021223 4.183402 39 H 3.353201 1.083702 6.545970 3.872585 2.150121 40 H 2.153769 3.871490 8.646194 1.082592 3.412146 41 H 3.838057 2.167692 8.870568 3.399051 1.083166 42 H 3.325622 4.698817 7.067311 3.990346 5.210525 43 H 7.553861 8.277741 2.212283 8.899483 9.537671 44 H 5.402894 4.689250 8.110822 5.874928 5.206834 45 H 9.241422 9.497644 2.735822 10.606274 10.838647 46 H 7.310418 6.540995 2.668081 8.565044 7.904691 47 H 11.247500 11.131473 4.656820 12.610469 12.508949 48 H 9.743498 8.762312 4.632233 10.969245 10.090136 21 22 23 24 25 21 C 0.000000 22 C 6.816157 0.000000 23 C 4.762123 8.816984 0.000000 24 C 7.901837 2.538140 9.764025 0.000000 25 C 2.088853 7.688324 5.225847 8.135771 0.000000 26 C 8.987604 3.027547 11.067958 1.400712 9.302544 27 C 8.057266 3.765488 9.706738 1.400392 7.941365 28 C 10.057368 4.409036 12.169329 2.421374 10.168765 29 C 9.233028 4.947566 10.940980 2.420741 8.936036 30 C 10.168125 5.206446 12.112118 2.792238 10.002129 31 C 11.427094 6.620816 13.389052 4.230673 11.116503 32 H 4.774407 4.233342 4.826706 5.696608 5.926575 33 H 3.249121 3.803882 6.104296 4.655685 3.886929 34 H 2.645451 4.416696 5.193213 5.935340 4.133625 35 H 6.318073 4.859675 5.718610 4.846715 6.505319 36 H 5.991709 5.799786 4.319038 6.367233 6.458181 37 H 6.878994 4.684608 5.937455 5.333846 7.534826 38 H 3.772116 5.614028 5.071900 5.602337 3.255211 39 H 4.692598 7.214053 3.374033 7.352012 4.258948 40 H 4.573332 8.508898 2.162246 9.975550 5.821613 41 H 5.656097 9.385067 2.140269 9.782907 5.322714 42 H 1.081180 6.835795 4.883569 8.238875 3.149780 43 H 7.533678 1.079755 9.785982 2.942353 8.472272 44 H 3.132769 8.540825 5.760242 8.750974 1.080327 45 H 9.139568 2.733124 11.313741 2.160955 9.676958 46 H 7.408403 4.024983 8.793191 2.145000 7.176649 47 H 10.934833 5.075451 13.165314 3.406411 11.108055 48 H 9.558230 5.889555 11.092600 3.405887 9.034439 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456614 1.438436 32 H 6.808085 6.145206 8.076339 7.524007 8.389055 33 H 5.762420 4.920474 6.855346 6.162455 7.026967 34 H 6.969698 6.395048 8.198053 7.714358 8.525844 35 H 6.166461 4.641345 7.104295 5.823525 6.957310 36 H 7.644657 6.332800 8.698421 7.566133 8.664105 37 H 6.465153 5.533059 7.557171 6.773125 7.691349 38 H 6.942729 5.234933 7.799434 6.320856 7.528889 39 H 8.742881 6.938969 9.627171 8.017321 9.304923 40 H 11.146981 10.216032 12.381069 11.547097 12.564306 41 H 11.163827 9.421958 12.094902 10.501550 11.793963 42 H 9.254901 8.556995 10.405125 9.788150 10.647085 43 H 2.921786 4.302936 4.252730 5.302106 5.281058 44 H 9.923903 8.412385 10.688714 9.297103 10.401692 45 H 1.084787 3.403139 2.134881 3.873732 3.386859 46 H 3.392998 1.083763 3.874611 2.150899 3.396677 47 H 2.150284 3.875080 1.084169 3.406765 2.155008 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798175 0.000000 33 H 8.350943 3.339252 0.000000 34 H 9.903372 2.571708 1.783319 0.000000 35 H 8.205773 3.061776 4.243981 4.689972 0.000000 36 H 9.947360 2.508141 4.738792 4.530842 1.778305 37 H 9.003870 2.491092 4.902685 4.834318 1.775048 38 H 8.707038 4.038076 2.552167 3.501181 3.437443 39 H 10.461387 4.281572 4.512045 4.671558 3.441022 40 H 13.929011 4.518517 6.127572 4.698454 6.482431 41 H 12.944386 5.766875 6.579905 6.222658 5.499218 42 H 11.953229 4.682263 3.641790 2.538196 6.704517 43 H 6.623941 5.170862 4.620506 5.178659 5.922196 44 H 11.427131 6.866358 4.775775 5.185237 7.120100 45 H 4.588470 6.831259 5.977621 6.980132 6.623236 46 H 4.604582 5.578300 4.409503 5.890668 3.798473 47 H 2.671784 8.954814 7.755256 9.041880 8.119823 48 H 2.672732 8.058486 6.643986 8.252430 6.052102 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949073 4.793308 0.000000 39 H 3.060522 4.610974 2.410149 0.000000 40 H 5.014061 6.223898 5.995100 4.955109 0.000000 41 H 4.447176 6.218920 4.745807 2.505543 4.295545 42 H 6.216412 6.996444 4.582063 5.353162 4.200763 43 H 6.845475 5.663104 6.591559 8.268997 9.347207 44 H 7.142496 8.295402 3.773785 4.623104 6.596878 45 H 7.947939 6.665416 7.468824 9.248047 11.187210 46 H 5.510843 4.938852 4.308382 5.914429 9.450808 47 H 9.680939 8.464192 8.835965 10.687823 13.290741 48 H 7.818542 7.195750 6.409031 7.994770 11.886860 41 42 43 44 45 41 H 0.000000 42 H 6.136557 0.000000 43 H 10.426696 7.484587 0.000000 44 H 5.529375 4.165666 9.327962 0.000000 45 H 11.602004 9.284449 2.275450 10.377622 0.000000 46 H 8.398311 7.975553 4.768222 7.616842 4.293027 47 H 13.148800 11.235888 4.712152 11.638087 2.464147 48 H 10.446144 10.204662 6.321633 9.280210 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891713 0.0619751 0.0599664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2226901180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3360 2816. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000003341 -0.000001732 2 9 -0.000000027 -0.000002325 -0.000000970 3 9 0.000000156 0.000001192 -0.000001040 4 8 -0.000000076 0.000001471 0.000000410 5 7 0.000000109 -0.000001123 0.000002558 6 7 0.000000331 -0.000000344 -0.000001361 7 7 -0.000000219 0.000000530 0.000003330 8 7 -0.000000385 -0.000001362 0.000003913 9 7 0.000000147 0.000002666 0.000001024 10 6 -0.000000002 -0.000000169 -0.000000038 11 6 0.000000099 -0.000000561 -0.000001702 12 6 -0.000000354 -0.000001408 0.000001129 13 6 0.000000297 0.000000442 -0.000000533 14 6 0.000000249 0.000001078 -0.000002758 15 6 -0.000000065 -0.000000804 -0.000001256 16 6 -0.000000219 -0.000000957 -0.000000594 17 6 0.000000010 0.000001873 -0.000000182 18 6 0.000000005 -0.000001268 -0.000001174 19 6 0.000000171 -0.000000609 -0.000000898 20 6 -0.000000075 0.000002137 -0.000000311 21 6 -0.000000204 -0.000001950 0.000003326 22 6 0.000000009 -0.000002334 -0.000001143 23 6 0.000000079 0.000000919 -0.000001069 24 6 -0.000000040 -0.000000195 -0.000000596 25 6 -0.000000284 0.000000315 0.000004089 26 6 -0.000000100 -0.000001209 -0.000000509 27 6 -0.000000137 0.000001202 0.000000236 28 6 0.000000256 -0.000000263 -0.000000191 29 6 -0.000000080 0.000002089 0.000000337 30 6 0.000000009 0.000001171 0.000000400 31 6 -0.000000132 0.000002002 0.000000878 32 1 0.000000175 -0.000001357 -0.000002311 33 1 -0.000000179 -0.000001313 0.000001352 34 1 0.000000034 -0.000002486 0.000000634 35 1 0.000000142 0.000001921 -0.000002285 36 1 0.000000173 0.000001493 -0.000002966 37 1 0.000000244 0.000000663 -0.000003913 38 1 -0.000000064 0.000001488 0.000001521 39 1 0.000000019 0.000002737 0.000000085 40 1 0.000000053 -0.000001568 -0.000001387 41 1 0.000000047 0.000003305 -0.000000254 42 1 -0.000000127 -0.000003026 0.000002523 43 1 0.000000042 -0.000003528 -0.000001196 44 1 -0.000000291 0.000000962 0.000005176 45 1 0.000000032 -0.000002282 -0.000001189 46 1 -0.000000008 0.000001845 0.000000110 47 1 0.000000032 -0.000000940 -0.000000348 48 1 -0.000000019 0.000003219 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005176 RMS 0.000001489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000083 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 93 138 DE= 4.50D-11 DEPred=-5.94D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00244 0.00300 0.00370 0.00592 0.00630 Eigenvalues --- 0.00916 0.01043 0.01225 0.01492 0.01517 Eigenvalues --- 0.01744 0.01856 0.01945 0.02091 0.02111 Eigenvalues --- 0.02148 0.02159 0.02182 0.02191 0.02198 Eigenvalues --- 0.02208 0.02218 0.02222 0.02238 0.02271 Eigenvalues --- 0.02274 0.02281 0.02305 0.02394 0.02501 Eigenvalues --- 0.02519 0.02719 0.03071 0.03851 0.04062 Eigenvalues --- 0.04843 0.05081 0.05216 0.05519 0.05608 Eigenvalues --- 0.05719 0.05765 0.05953 0.06422 0.06886 Eigenvalues --- 0.07627 0.08259 0.08415 0.09320 0.12665 Eigenvalues --- 0.14648 0.14989 0.15644 0.15942 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16017 Eigenvalues --- 0.16047 0.16085 0.16147 0.16280 0.17445 Eigenvalues --- 0.17683 0.19346 0.21297 0.21909 0.22283 Eigenvalues --- 0.22585 0.22775 0.23474 0.24091 0.24148 Eigenvalues --- 0.24463 0.24755 0.24930 0.25047 0.25088 Eigenvalues --- 0.25454 0.25884 0.26209 0.26621 0.27693 Eigenvalues --- 0.28694 0.28949 0.29589 0.31088 0.31581 Eigenvalues --- 0.32660 0.33576 0.34099 0.34277 0.34505 Eigenvalues --- 0.34563 0.34585 0.34627 0.34929 0.35265 Eigenvalues --- 0.35458 0.35479 0.35517 0.35593 0.35637 Eigenvalues --- 0.35652 0.35747 0.35942 0.36128 0.36319 Eigenvalues --- 0.37038 0.39755 0.41853 0.42362 0.42600 Eigenvalues --- 0.43149 0.43720 0.44724 0.45901 0.46535 Eigenvalues --- 0.46754 0.46984 0.47451 0.47620 0.48084 Eigenvalues --- 0.48238 0.49414 0.50156 0.51105 0.52541 Eigenvalues --- 0.52932 0.53864 0.55273 0.56697 0.61664 Eigenvalues --- 0.64934 0.65702 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.25268839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59375 0.40625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 -0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 -0.00000 0.00000 -0.00000 0.00000 3.24380 R3 2.55635 -0.00000 -0.00000 -0.00000 -0.00000 2.55635 R4 2.53004 -0.00000 -0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 -0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 -0.00000 0.00000 -0.00000 2.60810 R12 2.49862 -0.00000 -0.00000 0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 -0.00000 -0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 -0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 0.00000 -0.00000 0.00000 0.00000 2.84788 R21 2.07006 -0.00000 -0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 0.00000 0.00000 -0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 -0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 -0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 -0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 -0.00000 -0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04790 0.00000 0.00000 0.00000 0.00000 2.04790 R32 2.58543 0.00000 -0.00000 0.00000 0.00000 2.58543 R33 2.78736 -0.00000 -0.00000 0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 -0.00000 -0.00000 -0.00000 -0.00000 2.04580 R36 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 0.00000 0.00000 -0.00000 0.00000 2.04044 R40 2.64696 0.00000 -0.00000 0.00000 0.00000 2.64696 R41 2.64636 -0.00000 -0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 -0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R48 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 -0.00000 -0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 0.00000 0.00000 -0.00000 0.00000 2.71825 A1 1.55960 -0.00000 -0.00000 0.00000 0.00000 1.55960 A2 1.87715 0.00000 0.00000 0.00000 0.00000 1.87715 A3 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 -0.00000 0.00000 -0.00000 1.91227 A5 2.26532 -0.00000 -0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 -0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 -0.00000 0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 -0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 -0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 -0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 0.00000 0.00000 1.94742 A17 1.85792 -0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 -0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 -0.00000 -0.00000 -0.00000 -0.00000 1.92855 A22 1.90028 -0.00000 -0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 0.00000 -0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 0.00000 2.11412 A29 2.03510 -0.00000 -0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 -0.00000 -0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 0.00000 0.00000 2.11485 A38 2.17967 -0.00000 -0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 -0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 -0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 A44 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 -0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 -0.00000 0.00000 0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 -0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 -0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 -0.00000 -0.00000 -0.00000 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3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D101 -3.13246 -0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02353 0.00000 0.00000 -0.00000 0.00000 0.02354 D103 0.00879 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13405 0.00000 -0.00000 0.00000 -0.00000 3.13405 D106 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D108 3.13663 -0.00000 -0.00000 -0.00000 -0.00000 3.13662 D109 -0.00447 0.00000 -0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 -0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 -0.00000 -0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 -0.00000 0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 -0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D117 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 -0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 -0.00000 0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 -0.00000 0.00000 -0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.583760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570301 2.611266 2 9 0 -3.549741 -0.898626 1.750507 3 9 0 -6.946880 -0.979031 -1.466053 4 8 0 -0.786286 0.289489 -1.237565 5 7 0 -2.181889 2.002420 0.774048 6 7 0 1.563627 -1.046315 0.241176 7 7 0 -1.975600 2.737076 -0.338033 8 7 0 -3.800792 3.472932 0.762462 9 7 0 8.679460 0.813925 -1.719939 10 6 0 -1.504200 -0.187919 -0.127178 11 6 0 -0.870560 -1.549403 0.280144 12 6 0 -1.370796 0.828617 1.032155 13 6 0 -2.977452 -0.400215 -0.488849 14 6 0 -0.778640 -2.495176 -0.919903 15 6 0 0.492555 -1.364308 0.895612 16 6 0 -3.933675 -0.750497 0.461859 17 6 0 -3.426305 -0.253469 -1.801894 18 6 0 2.660454 -0.940689 1.072210 19 6 0 -5.271357 -0.950462 0.169952 20 6 0 -4.760419 -0.446047 -2.148550 21 6 0 -3.280103 2.444260 1.407485 22 6 0 2.403991 -1.186008 2.393528 23 6 0 -5.659034 -0.791070 -1.152012 24 6 0 3.964015 -0.574785 0.486991 25 6 0 -2.969839 3.607841 -0.299303 26 6 0 5.149472 -0.668183 1.227236 27 6 0 4.019613 -0.123512 -0.837531 28 6 0 6.364279 -0.309941 0.664878 29 6 0 5.230605 0.235671 -1.410084 30 6 0 6.406782 0.144757 -0.658322 31 6 0 7.665776 0.515511 -1.247027 32 1 0 -1.528070 -1.981998 1.042054 33 1 0 -0.323302 1.131706 1.105269 34 1 0 -1.695447 0.405581 1.982872 35 1 0 -0.109857 -2.072027 -1.669963 36 1 0 -1.764803 -2.646809 -1.364761 37 1 0 -0.385487 -3.463406 -0.602776 38 1 0 -1.011312 1.229686 -1.350457 39 1 0 -2.700296 0.009863 -2.562142 40 1 0 -5.980349 -1.217493 0.943275 41 1 0 -5.107041 -0.333103 -3.168524 42 1 0 -3.647016 1.993287 2.319048 43 1 0 3.081729 -1.154233 3.233488 44 1 0 -3.091954 4.364691 -1.060467 45 1 0 5.129093 -1.035989 2.247562 46 1 0 3.099813 -0.057729 -1.406902 47 1 0 7.281019 -0.385162 1.238768 48 1 0 5.272568 0.587413 -2.434832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431589 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540696 4.239915 6.293987 0.000000 5 N 4.970698 3.352694 6.050805 2.988047 0.000000 6 N 2.561569 5.333519 8.680316 3.081093 4.858768 7 N 5.886840 4.478644 6.308368 2.866061 1.348703 8 N 7.036957 4.488851 5.889322 4.818886 2.187096 9 N 9.348562 12.826933 15.730914 9.492527 11.207203 10 C 3.803955 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347928 2.385806 3.818242 12 C 3.567357 2.871794 6.371919 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955602 4.166421 6.375277 2.802736 5.006690 15 C 1.746355 4.157868 7.814800 2.986792 4.301429 16 C 5.213861 1.352761 3.584477 3.725007 3.277921 17 C 6.213846 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247269 9.937057 4.327634 5.674423 19 C 6.522556 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143024 4.602758 21 C 5.811131 3.371240 5.781124 4.225926 1.342586 22 C 1.716544 5.995248 10.118201 5.053692 5.815418 23 C 7.468888 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626131 11.091683 5.127029 6.670572 25 C 7.006172 4.984602 6.182035 4.081629 2.085743 26 C 4.703887 8.717983 12.396458 6.498123 7.815776 27 C 4.970802 8.037031 11.017755 4.840172 6.750956 28 C 6.078688 9.990642 13.497240 7.423556 8.854147 29 C 6.288977 9.400556 12.238046 6.019604 7.926974 30 C 6.759039 10.296769 13.425186 7.217804 8.903251 31 C 8.193336 11.694991 14.690519 8.455089 10.162291 32 H 2.792829 2.400574 6.054754 3.302509 4.046590 33 H 3.272716 3.866328 7.412064 2.532302 2.078990 34 H 3.202496 2.278894 6.433489 3.348323 2.061013 35 H 4.394526 4.990920 6.926839 2.494250 5.183399 36 H 4.823693 3.993374 5.444783 3.097664 5.134568 37 H 3.897752 4.704099 7.068893 3.827247 5.915907 38 H 5.159524 4.537545 6.334253 0.973320 2.545759 39 H 6.413489 4.488413 4.495865 2.344383 3.920356 40 H 6.938322 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773379 5.436455 42 H 5.663615 2.948875 5.835304 4.871981 2.129250 43 H 2.453451 6.800071 11.076524 6.085736 6.612033 44 H 7.964288 5.984451 6.601540 4.685588 3.126338 45 H 4.431238 8.694141 12.634211 6.992475 8.053175 46 H 4.896685 7.408975 10.089021 3.905253 6.074301 47 H 6.782670 10.854994 14.494890 8.465742 9.770525 48 H 7.114454 9.877171 12.357475 6.183196 8.238209 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611935 10.915058 12.999590 0.000000 10 C 3.206881 2.970232 4.412214 10.356038 0.000000 11 C 2.485937 4.469582 5.834616 10.039350 1.555972 12 C 3.570974 2.425989 3.601392 10.420263 1.547642 13 C 4.644543 3.296824 4.152702 11.784453 1.531779 14 C 2.988899 5.398866 6.897976 10.052158 2.545247 15 C 1.294836 4.943179 6.469115 8.866297 2.533184 16 C 5.509677 4.078854 4.236198 12.895691 2.562384 17 C 5.449969 3.631913 4.538967 12.153008 2.550188 18 C 1.380146 6.083399 7.830945 6.863178 4.398810 19 C 6.836027 4.971719 4.698940 14.188377 3.855027 20 C 6.787096 4.600593 4.975266 13.505614 3.841294 21 C 6.083265 2.198704 1.321112 12.468758 3.526668 22 C 2.314811 6.483274 7.928773 7.765427 4.756480 23 C 7.360228 5.165081 5.029909 14.439217 4.321658 24 C 2.458583 6.850410 8.760830 5.388365 5.516180 25 C 6.519632 1.322211 1.355001 12.063596 4.072533 26 C 3.738126 8.050622 9.872795 4.831490 6.807087 27 C 2.836731 6.661460 8.755178 4.834419 5.569673 28 C 4.875247 8.935532 10.846581 3.508631 7.909184 29 C 4.221004 7.702968 9.836969 3.510697 6.868979 30 C 5.067929 8.779922 10.830049 2.596129 7.935768 31 C 6.472269 9.935681 12.011102 1.157693 9.264844 32 H 3.327987 4.937062 5.916054 10.937983 2.141586 33 H 3.008476 2.718533 4.206162 9.441002 2.157512 34 H 3.970274 3.301659 3.915421 11.023441 2.200257 35 H 2.739541 5.327524 7.091281 9.251126 2.806107 36 H 4.027289 5.484963 6.791285 11.008428 2.765079 37 H 3.217706 6.406601 7.851177 10.085479 3.493784 38 H 3.787319 2.055986 4.156654 9.706722 1.936222 39 H 5.211059 3.592984 4.925133 11.439173 2.720076 40 H 7.578510 5.772207 5.175253 15.037599 4.716122 41 H 7.525458 5.219540 5.625374 13.909769 4.717131 42 H 6.380245 3.225978 2.153127 13.024835 3.915782 43 H 3.357114 7.312635 8.653654 7.729468 5.767025 44 H 7.255873 2.101734 2.149595 12.312962 4.911034 45 H 4.091239 8.449733 10.113295 5.636343 7.096420 46 H 2.460352 5.891794 8.049227 5.655991 4.780332 47 H 5.841309 9.895437 11.743863 3.485312 8.892963 48 H 4.856575 7.845607 10.043643 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861012 4.489590 17 C 3.542056 3.664405 1.395382 3.579566 4.885486 18 C 3.669599 4.402615 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824133 20 C 4.716668 4.819875 2.436325 4.643605 6.140347 21 C 4.798556 2.529156 3.432014 6.006003 5.385179 22 C 3.914222 4.490108 6.155120 4.777227 2.434981 23 C 5.055257 5.077692 2.789881 5.174563 6.508719 24 C 4.936171 5.543190 7.011897 5.306603 3.583483 25 C 5.598205 3.471860 4.012543 6.514086 6.175618 26 C 6.157461 6.692709 8.310454 6.564345 4.720322 27 C 5.214994 5.784357 7.011210 5.353019 4.121104 28 C 7.350319 7.827042 9.413138 7.635973 5.970098 29 C 6.577810 7.063612 8.284034 6.618824 5.506840 30 C 7.530645 7.988498 9.401572 7.659502 6.298418 31 C 8.914323 9.324824 10.709420 8.971032 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634324 34 H 2.720604 1.090055 2.898664 4.204882 3.016952 35 H 2.157481 4.159945 3.523221 1.090374 2.728725 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756875 3.746365 39 H 3.722611 3.918788 2.131554 3.558782 4.902928 40 H 5.163317 5.044050 3.425830 5.671127 6.474744 41 H 5.596469 5.740629 3.423493 5.335345 6.995431 42 H 4.941305 2.862469 3.749861 6.234155 5.516853 43 H 4.949645 5.348134 7.151084 5.826769 3.494799 44 H 6.458200 4.454804 4.800437 7.240784 7.035367 45 H 6.334837 6.870409 8.579523 6.860275 4.840769 46 H 4.564546 5.169231 6.155751 4.606595 3.715712 47 H 8.289913 8.738985 10.402938 8.606401 6.867294 48 H 7.048056 7.497497 8.533761 6.958051 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395267 4.195143 6.845473 4.125617 4.815661 22 C 6.639807 7.243173 1.368150 7.994419 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248445 9.114736 25 C 4.528075 4.168435 7.366843 5.127895 4.802072 26 C 9.115708 9.104481 2.508686 10.478130 10.471448 27 C 8.083088 7.509234 2.482379 9.381950 8.883230 28 C 10.309373 10.096717 3.779165 11.663757 11.475749 29 C 9.405356 8.679566 3.761820 10.686189 10.041446 30 C 10.439413 9.907368 4.267073 11.758591 11.281676 31 C 11.792808 11.132541 5.705491 13.096805 12.495906 32 H 2.764083 3.831338 4.316128 3.979551 4.794495 33 H 4.122070 4.472017 3.633003 5.449173 5.724041 34 H 2.942731 4.213629 4.649260 4.232335 5.214209 35 H 4.573039 3.784625 4.058825 5.593235 4.949807 36 H 3.411237 2.946142 5.332220 4.186747 3.798867 37 H 4.591619 4.581284 4.295047 5.548308 5.534791 38 H 3.968100 2.869797 4.905274 5.021222 4.183400 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325610 4.698807 7.067319 3.990333 5.210513 43 H 7.553862 8.277739 2.212283 8.899484 9.537670 44 H 5.402881 4.689233 8.110830 5.874911 5.206813 45 H 9.241428 9.497645 2.735820 10.606278 10.838647 46 H 7.310414 6.540991 2.668080 8.565041 7.904688 47 H 11.247507 11.131477 4.656821 12.610475 12.508952 48 H 9.743497 8.762310 4.632233 10.969243 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.762110 8.816984 0.000000 24 C 7.901847 2.538139 9.764025 0.000000 25 C 2.088853 7.688328 5.225830 8.135783 0.000000 26 C 8.987632 3.027548 11.067960 1.400712 9.302576 27 C 8.057258 3.765484 9.706737 1.400392 7.941356 28 C 10.057395 4.409037 12.169332 2.421374 10.168796 29 C 9.233023 4.947563 10.940980 2.420740 8.936031 30 C 10.168137 5.206444 12.112119 2.792238 10.002143 31 C 11.427107 6.620814 13.389053 4.230673 11.116519 32 H 4.774402 4.233343 4.826707 5.696608 5.926570 33 H 3.249124 3.803885 6.104295 4.655692 3.886930 34 H 2.645452 4.416695 5.193216 5.935343 4.133626 35 H 6.318069 4.859674 5.718609 4.846713 6.505314 36 H 5.991699 5.799786 4.319035 6.367231 6.458169 37 H 6.878988 4.684610 5.937453 5.333844 7.534820 38 H 3.772114 5.614027 5.071898 5.602341 3.255207 39 H 4.692590 7.214051 3.374032 7.352011 4.258936 40 H 4.573319 8.508900 2.162246 9.975552 5.821599 41 H 5.656085 9.385066 2.140269 9.782906 5.322696 42 H 1.081180 6.835799 4.883556 8.238885 3.149780 43 H 7.533681 1.079755 9.785982 2.942351 8.472275 44 H 3.132769 8.540829 5.760222 8.750986 1.080327 45 H 9.139608 2.733128 11.313742 2.160954 9.677002 46 H 7.408377 4.024978 8.793189 2.145000 7.176619 47 H 10.934871 5.075453 13.165317 3.406412 11.108098 48 H 9.558214 5.889551 11.092599 3.405887 9.034420 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808082 6.145209 8.076337 7.524010 8.389055 33 H 5.762441 4.920463 6.855365 6.162448 7.026973 34 H 6.969711 6.395039 8.198065 7.714352 8.525846 35 H 6.166448 4.641356 7.104285 5.823534 6.957308 36 H 7.644646 6.332809 8.698411 7.566141 8.664104 37 H 6.465136 5.533074 7.557157 6.773138 7.691348 38 H 6.942742 5.234926 7.799447 6.320851 7.528894 39 H 8.742882 6.938966 9.627172 8.017320 9.304923 40 H 11.146986 10.216032 12.381074 11.547098 12.564308 41 H 11.163827 9.421957 12.094903 10.501549 11.793963 42 H 9.254927 8.556987 10.405151 9.788146 10.647096 43 H 2.921789 4.302929 4.252731 5.302099 5.281054 44 H 9.923936 8.412375 10.688748 9.297098 10.401709 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350949 3.339254 0.000000 34 H 9.903375 2.571710 1.783319 0.000000 35 H 8.205772 3.061775 4.243981 4.689973 0.000000 36 H 9.947359 2.508141 4.738791 4.530843 1.778305 37 H 9.003870 2.491091 4.902687 4.834319 1.775048 38 H 8.707044 4.038077 2.552165 3.501181 3.437443 39 H 10.461389 4.281571 4.512043 4.671560 3.441021 40 H 13.929014 4.518519 6.127574 4.698459 6.482431 41 H 12.944386 5.766875 6.579903 6.222660 5.499217 42 H 11.953241 4.682258 3.641793 2.538197 6.704512 43 H 6.623937 5.170863 4.620505 5.178656 5.922196 44 H 11.427149 6.866352 4.775776 5.185238 7.120093 45 H 4.588471 6.831252 5.977653 6.980153 6.623215 46 H 4.604582 5.578306 4.409475 5.890649 3.798498 47 H 2.671783 8.954811 7.755283 9.041898 8.119808 48 H 2.672732 8.058491 6.643969 8.252418 6.052119 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793308 0.000000 39 H 3.060518 4.610971 2.410148 0.000000 40 H 5.014060 6.223896 5.995099 4.955109 0.000000 41 H 4.447173 6.218917 4.745805 2.505543 4.295545 42 H 6.216402 6.996437 4.582061 5.353155 4.200750 43 H 6.845476 5.663108 6.591556 8.268994 9.347210 44 H 7.142482 8.295394 3.773780 4.623089 6.596862 45 H 7.947919 6.665386 7.468842 9.248048 11.187216 46 H 5.510862 4.938884 4.308361 5.914424 9.450806 47 H 9.680925 8.464171 8.835982 10.687825 13.290747 48 H 7.818557 7.195773 6.409020 7.994768 11.886859 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426694 7.484590 0.000000 44 H 5.529353 4.165666 9.327965 0.000000 45 H 11.602002 9.284487 2.275462 10.377669 0.000000 46 H 8.398309 7.975529 4.768214 7.616810 4.293026 47 H 13.148800 11.235923 4.712156 11.638134 2.464149 48 H 10.446144 10.204647 6.321625 9.280190 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229920811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2831 2531. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 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 0.000000062 -0.000003037 -0.000001708 2 9 0.000000045 -0.000002328 -0.000000926 3 9 0.000000100 0.000001185 -0.000001060 4 8 -0.000000043 0.000001355 0.000000459 5 7 -0.000000054 -0.000001067 0.000002492 6 7 0.000000063 -0.000000175 -0.000001091 7 7 -0.000000316 0.000000308 0.000003299 8 7 -0.000000251 -0.000001195 0.000004132 9 7 -0.000000029 0.000002643 0.000001116 10 6 0.000000028 0.000000013 -0.000000113 11 6 0.000000145 -0.000000430 -0.000001675 12 6 -0.000000123 -0.000001385 0.000001077 13 6 0.000000095 0.000000337 -0.000000392 14 6 0.000000200 0.000001007 -0.000002808 15 6 0.000000067 -0.000001043 -0.000001487 16 6 0.000000003 -0.000000868 -0.000000742 17 6 -0.000000011 0.000001848 -0.000000240 18 6 0.000000120 -0.000001097 -0.000001009 19 6 0.000000025 -0.000000613 -0.000001052 20 6 0.000000026 0.000002140 -0.000000402 21 6 -0.000000280 -0.000001922 0.000002997 22 6 0.000000074 -0.000002617 -0.000001253 23 6 0.000000067 0.000000906 -0.000000857 24 6 0.000000043 -0.000000281 -0.000000517 25 6 -0.000000211 0.000000104 0.000004274 26 6 -0.000000046 -0.000001102 -0.000000620 27 6 -0.000000008 0.000001244 0.000000076 28 6 0.000000031 -0.000000320 -0.000000208 29 6 -0.000000004 0.000002023 0.000000427 30 6 0.000000031 0.000001239 0.000000287 31 6 -0.000000119 0.000001988 0.000000824 32 1 0.000000136 -0.000001361 -0.000002218 33 1 -0.000000087 -0.000001335 0.000001441 34 1 -0.000000042 -0.000002473 0.000000606 35 1 0.000000153 0.000001924 -0.000002305 36 1 0.000000185 0.000001454 -0.000002988 37 1 0.000000250 0.000000661 -0.000003936 38 1 -0.000000087 0.000001478 0.000001569 39 1 0.000000011 0.000002775 0.000000120 40 1 0.000000078 -0.000001570 -0.000001340 41 1 0.000000046 0.000003311 -0.000000287 42 1 -0.000000157 -0.000003019 0.000002469 43 1 0.000000057 -0.000003571 -0.000001214 44 1 -0.000000326 0.000000994 0.000005224 45 1 0.000000056 -0.000002267 -0.000001084 46 1 0.000000009 0.000001848 0.000000070 47 1 0.000000024 -0.000000924 -0.000000276 48 1 -0.000000035 0.000003213 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005224 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 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=-2.58D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00244 0.00300 0.00370 0.00592 0.00630 Eigenvalues --- 0.00916 0.01043 0.01225 0.01492 0.01517 Eigenvalues --- 0.01744 0.01856 0.01945 0.02091 0.02111 Eigenvalues --- 0.02148 0.02159 0.02182 0.02191 0.02198 Eigenvalues --- 0.02208 0.02218 0.02222 0.02238 0.02271 Eigenvalues --- 0.02274 0.02281 0.02305 0.02394 0.02501 Eigenvalues --- 0.02519 0.02719 0.03071 0.03851 0.04062 Eigenvalues --- 0.04843 0.05081 0.05216 0.05519 0.05608 Eigenvalues --- 0.05719 0.05765 0.05953 0.06422 0.06886 Eigenvalues --- 0.07627 0.08259 0.08415 0.09320 0.12665 Eigenvalues --- 0.14648 0.14989 0.15644 0.15942 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16017 Eigenvalues --- 0.16047 0.16085 0.16147 0.16280 0.17445 Eigenvalues --- 0.17683 0.19346 0.21297 0.21909 0.22283 Eigenvalues --- 0.22585 0.22775 0.23474 0.24091 0.24148 Eigenvalues --- 0.24463 0.24755 0.24930 0.25047 0.25088 Eigenvalues --- 0.25454 0.25884 0.26209 0.26621 0.27693 Eigenvalues --- 0.28694 0.28949 0.29589 0.31088 0.31581 Eigenvalues --- 0.32660 0.33576 0.34099 0.34277 0.34505 Eigenvalues --- 0.34563 0.34585 0.34627 0.34929 0.35265 Eigenvalues --- 0.35458 0.35479 0.35517 0.35593 0.35637 Eigenvalues --- 0.35652 0.35747 0.35942 0.36128 0.36319 Eigenvalues --- 0.37038 0.39755 0.41853 0.42362 0.42600 Eigenvalues --- 0.43149 0.43720 0.44724 0.45901 0.46535 Eigenvalues --- 0.46754 0.46984 0.47451 0.47620 0.48084 Eigenvalues --- 0.48238 0.49414 0.50156 0.51105 0.52541 Eigenvalues --- 0.52932 0.53864 0.55273 0.56697 0.61664 Eigenvalues --- 0.64934 0.65702 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.44343271D-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= 2.44189386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 -0.00000 0.00000 -0.00000 -0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 -0.00000 0.00000 -0.00000 -0.00000 2.53004 R5 2.65658 -0.00000 0.00000 -0.00000 -0.00000 2.65658 R6 1.83931 -0.00000 0.00000 -0.00000 -0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 0.00000 0.00000 2.73998 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 0.00000 0.00000 0.00000 0.00000 2.60810 R12 2.49862 -0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 -0.00000 -0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 0.00000 0.00000 0.00000 0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 0.00000 0.00000 2.07006 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R28 2.06371 -0.00000 0.00000 -0.00000 -0.00000 2.06371 R29 2.61479 0.00000 0.00000 0.00000 0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 -0.00000 0.00000 -0.00000 -0.00000 2.62072 R35 2.04580 -0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 -0.00000 -0.00000 2.04044 R40 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R45 2.62075 0.00000 0.00000 0.00000 0.00000 2.62075 R46 2.04802 -0.00000 0.00000 -0.00000 -0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64346 R50 2.04893 -0.00000 0.00000 -0.00000 -0.00000 2.04893 R51 2.71825 -0.00000 0.00000 -0.00000 -0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 -0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 -0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 0.00000 0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 -0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 0.00000 0.00000 -0.00000 -0.00000 1.90944 A14 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 -0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 -0.00000 -0.00000 1.85792 A18 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A19 1.91488 -0.00000 0.00000 -0.00000 -0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 -0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 -0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 -0.00000 -0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 0.00000 0.00000 1.91959 A33 1.90438 0.00000 0.00000 -0.00000 -0.00000 1.90438 A34 1.89971 -0.00000 0.00000 0.00000 0.00000 1.89971 A35 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A36 1.98866 0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 0.00000 0.00000 2.17967 A39 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 -0.00000 -0.00000 2.16027 A42 2.12723 0.00000 0.00000 -0.00000 -0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 -0.00000 0.00000 -0.00000 -0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 -0.00000 0.00000 -0.00000 -0.00000 2.11540 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A54 1.92654 -0.00000 0.00000 -0.00000 -0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A58 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 0.00000 0.00000 -0.00000 -0.00000 2.15619 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A78 2.08920 -0.00000 0.00000 -0.00000 -0.00000 2.08920 A79 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A80 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A81 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A82 2.09114 -0.00000 0.00000 -0.00000 -0.00000 2.09114 A83 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A84 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 A85 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 0.00644 0.00000 0.00000 -0.00000 -0.00000 0.00644 D2 -3.13368 0.00000 0.00000 0.00000 0.00000 -3.13368 D3 -0.00669 -0.00000 0.00000 -0.00000 -0.00000 -0.00669 D4 3.12563 -0.00000 0.00000 0.00000 0.00000 3.12563 D5 -2.88317 0.00000 0.00000 -0.00000 -0.00000 -2.88317 D6 -0.80422 -0.00000 0.00000 -0.00000 -0.00000 -0.80422 D7 1.31948 0.00000 0.00000 -0.00000 -0.00000 1.31948 D8 3.02901 -0.00000 0.00000 0.00000 0.00000 3.02901 D9 0.01511 0.00000 0.00000 0.00000 0.00000 0.01511 D10 -1.02198 0.00000 0.00000 0.00000 0.00000 -1.02198 D11 1.05302 0.00000 0.00000 0.00000 0.00000 1.05302 D12 3.12429 -0.00000 0.00000 0.00000 0.00000 3.12430 D13 1.96280 0.00000 0.00000 0.00000 0.00000 1.96280 D14 -2.24538 -0.00000 0.00000 0.00000 0.00000 -2.24538 D15 -0.17411 -0.00000 0.00000 0.00000 0.00000 -0.17411 D16 -0.02108 -0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12817 0.00000 0.00000 0.00000 0.00000 0.12817 D20 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 0.00000 0.00000 -0.00000 -0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 0.00000 0.00000 0.00000 0.00000 0.01677 D27 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D29 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D30 -0.91056 0.00000 0.00000 0.00000 0.00000 -0.91056 D31 1.23834 0.00000 0.00000 0.00000 0.00000 1.23835 D32 -2.99445 0.00000 0.00000 0.00000 0.00000 -2.99445 D33 -2.97653 0.00000 0.00000 0.00000 0.00000 -2.97653 D34 -0.82762 0.00000 0.00000 0.00000 0.00000 -0.82762 D35 1.22276 0.00000 0.00000 0.00000 0.00000 1.22277 D36 1.18330 -0.00000 0.00000 0.00000 0.00000 1.18330 D37 -2.95098 0.00000 0.00000 0.00000 0.00000 -2.95098 D38 -0.90059 -0.00000 0.00000 0.00000 0.00000 -0.90059 D39 1.29234 -0.00000 0.00000 -0.00000 -0.00000 1.29234 D40 -0.78821 -0.00000 0.00000 0.00000 0.00000 -0.78821 D41 -2.89807 0.00000 0.00000 0.00000 0.00000 -2.89807 D42 -2.94350 -0.00000 0.00000 -0.00000 -0.00000 -2.94350 D43 1.25913 -0.00000 0.00000 -0.00000 -0.00000 1.25913 D44 -0.85074 0.00000 0.00000 0.00000 0.00000 -0.85074 D45 -0.83196 0.00000 0.00000 0.00000 0.00000 -0.83196 D46 -2.91251 0.00000 0.00000 0.00000 0.00000 -2.91251 D47 1.26080 0.00000 0.00000 0.00000 0.00000 1.26080 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 -0.00000 0.00000 0.00000 0.00000 0.10900 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 0.00000 0.00000 0.00000 0.00000 2.21621 D54 1.10973 -0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99054 -0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 -0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12783 0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 -0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 -0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03547 -0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86267 -0.00000 0.00000 -0.00000 -0.00000 1.86267 D64 -1.27728 -0.00000 0.00000 -0.00000 -0.00000 -1.27728 D65 -2.26063 -0.00000 0.00000 -0.00000 -0.00000 -2.26063 D66 0.88260 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0.00000 -0.00000 -0.00000 -0.00802 D85 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 D86 -3.12540 0.00000 0.00000 0.00000 0.00000 -3.12540 D87 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D88 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D89 -2.95288 -0.00000 0.00000 -0.00000 -0.00000 -2.95289 D90 0.18904 -0.00000 0.00000 -0.00000 -0.00000 0.18904 D91 0.19837 -0.00000 0.00000 -0.00000 -0.00000 0.19837 D92 -2.94289 -0.00000 0.00000 -0.00000 -0.00000 -2.94289 D93 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D95 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D98 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D99 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D100 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D101 -3.13246 0.00000 0.00000 0.00000 0.00000 -3.13246 D102 0.02354 -0.00000 0.00000 -0.00000 -0.00000 0.02354 D103 0.00880 0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D106 -0.00530 -0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 -0.00000 0.00000 -0.00000 -0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 0.00000 0.00000 3.12288 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 -0.00000 0.00000 -0.00000 -0.00000 0.00137 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D118 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D119 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D120 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D121 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.182126D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7464 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7165 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3388 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4058 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3426 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2948 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3801 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,11) 1.556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5476 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0954 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0929 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3932 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3954 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3682 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3855 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4007 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4004 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0848 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0842 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3989 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4384 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3583 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.553 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1454 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5652 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.793 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8294 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6834 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6154 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2149 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9416 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5937 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0919 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4029 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5367 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0917 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5789 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4508 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9834 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7144 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9001 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4978 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.878 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6276 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3537 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.8862 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5563 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.267 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1302 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6026 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6546 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5366 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9842 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.1129 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8454 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6737 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.942 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.172 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8859 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8683 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3561 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7741 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8812 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0466 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0701 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7607 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8442 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.393 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0479 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.2034 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7486 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4902 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7932 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7166 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3825 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5551 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0616 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1078 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.961 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9287 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4473 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3489 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2038 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.4488 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3596 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1916 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.741 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7177 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5405 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6783 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2505 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0661 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.5711 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8663 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5625 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.617 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5645 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8173 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7025 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5311 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7663 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2376 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8133 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9489 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.953 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.369 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.5466 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.383 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0854 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.1933 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.0786 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.6006 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5495 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8657 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.5552 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.3336 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0089 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4603 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.6508 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.9755 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.208 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1033 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.968 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3433 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2416 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.6704 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0674 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5766 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2711 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4138 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9611 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3677 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4221 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8995 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1713 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.9519 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.5695 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5426 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.4194 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0592 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.798 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0788 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.6002 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0459 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.161 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0474 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6502 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1429 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7435 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6679 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8747 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2388 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.9488 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.2454 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.1764 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.6294 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2146 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.9797 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.5831 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.7535 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.7564 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4521 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.2112 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2084 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9887 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6746 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.3282 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7233 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.1828 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.5248 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5692 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8776 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2163 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.498 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.968 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6879 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1539 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8264 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3622 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0101 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4541 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7176 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1647 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1771 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7053 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.099 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9133 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5526 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4598 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3418 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0722 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8078 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3938 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.1878 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.8314 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.3658 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.615 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9413 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0571 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.177 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8246 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9267 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0749 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0613 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9371 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4769 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3486 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.504 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6705 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5676 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3034 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4137 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7153 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2564 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8561 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9277 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.672 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0783 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8414 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9471 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0274 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0858 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8915 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5169 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2888 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1744 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9799 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9052 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570301 2.611266 2 9 0 -3.549741 -0.898626 1.750507 3 9 0 -6.946880 -0.979031 -1.466053 4 8 0 -0.786286 0.289489 -1.237565 5 7 0 -2.181889 2.002420 0.774048 6 7 0 1.563627 -1.046315 0.241176 7 7 0 -1.975600 2.737076 -0.338033 8 7 0 -3.800792 3.472932 0.762462 9 7 0 8.679460 0.813925 -1.719939 10 6 0 -1.504200 -0.187919 -0.127178 11 6 0 -0.870560 -1.549403 0.280144 12 6 0 -1.370796 0.828617 1.032155 13 6 0 -2.977452 -0.400215 -0.488849 14 6 0 -0.778640 -2.495176 -0.919903 15 6 0 0.492555 -1.364308 0.895612 16 6 0 -3.933675 -0.750497 0.461859 17 6 0 -3.426305 -0.253469 -1.801894 18 6 0 2.660454 -0.940689 1.072210 19 6 0 -5.271357 -0.950462 0.169952 20 6 0 -4.760419 -0.446047 -2.148550 21 6 0 -3.280103 2.444260 1.407485 22 6 0 2.403991 -1.186008 2.393528 23 6 0 -5.659034 -0.791070 -1.152012 24 6 0 3.964015 -0.574785 0.486991 25 6 0 -2.969839 3.607841 -0.299303 26 6 0 5.149472 -0.668183 1.227236 27 6 0 4.019613 -0.123512 -0.837531 28 6 0 6.364279 -0.309941 0.664878 29 6 0 5.230605 0.235671 -1.410084 30 6 0 6.406782 0.144757 -0.658322 31 6 0 7.665776 0.515511 -1.247027 32 1 0 -1.528070 -1.981998 1.042054 33 1 0 -0.323302 1.131706 1.105269 34 1 0 -1.695447 0.405581 1.982872 35 1 0 -0.109857 -2.072027 -1.669963 36 1 0 -1.764803 -2.646809 -1.364761 37 1 0 -0.385487 -3.463406 -0.602776 38 1 0 -1.011312 1.229686 -1.350457 39 1 0 -2.700296 0.009863 -2.562142 40 1 0 -5.980349 -1.217493 0.943275 41 1 0 -5.107041 -0.333103 -3.168524 42 1 0 -3.647016 1.993287 2.319048 43 1 0 3.081729 -1.154233 3.233488 44 1 0 -3.091954 4.364691 -1.060467 45 1 0 5.129093 -1.035989 2.247562 46 1 0 3.099813 -0.057729 -1.406902 47 1 0 7.281019 -0.385162 1.238768 48 1 0 5.272568 0.587413 -2.434832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431589 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540696 4.239915 6.293987 0.000000 5 N 4.970698 3.352694 6.050805 2.988047 0.000000 6 N 2.561569 5.333519 8.680316 3.081093 4.858768 7 N 5.886840 4.478644 6.308368 2.866061 1.348703 8 N 7.036957 4.488851 5.889322 4.818886 2.187096 9 N 9.348562 12.826933 15.730914 9.492527 11.207203 10 C 3.803955 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347928 2.385806 3.818242 12 C 3.567357 2.871794 6.371919 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955602 4.166421 6.375277 2.802736 5.006690 15 C 1.746355 4.157868 7.814800 2.986792 4.301429 16 C 5.213861 1.352761 3.584477 3.725007 3.277921 17 C 6.213846 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247269 9.937057 4.327634 5.674423 19 C 6.522556 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143024 4.602758 21 C 5.811131 3.371240 5.781124 4.225926 1.342586 22 C 1.716544 5.995248 10.118201 5.053692 5.815418 23 C 7.468888 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626131 11.091683 5.127029 6.670572 25 C 7.006172 4.984602 6.182035 4.081629 2.085743 26 C 4.703887 8.717983 12.396458 6.498123 7.815776 27 C 4.970802 8.037031 11.017755 4.840172 6.750956 28 C 6.078688 9.990642 13.497240 7.423556 8.854147 29 C 6.288977 9.400556 12.238046 6.019604 7.926974 30 C 6.759039 10.296769 13.425186 7.217804 8.903251 31 C 8.193336 11.694991 14.690519 8.455089 10.162291 32 H 2.792829 2.400574 6.054754 3.302509 4.046590 33 H 3.272716 3.866328 7.412064 2.532302 2.078990 34 H 3.202496 2.278894 6.433489 3.348323 2.061013 35 H 4.394526 4.990920 6.926839 2.494250 5.183399 36 H 4.823693 3.993374 5.444783 3.097664 5.134568 37 H 3.897752 4.704099 7.068893 3.827247 5.915907 38 H 5.159524 4.537545 6.334253 0.973320 2.545759 39 H 6.413489 4.488413 4.495865 2.344383 3.920356 40 H 6.938322 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773379 5.436455 42 H 5.663615 2.948875 5.835304 4.871981 2.129250 43 H 2.453451 6.800071 11.076524 6.085736 6.612033 44 H 7.964288 5.984451 6.601540 4.685588 3.126338 45 H 4.431238 8.694141 12.634211 6.992475 8.053175 46 H 4.896685 7.408975 10.089021 3.905253 6.074301 47 H 6.782670 10.854994 14.494890 8.465742 9.770525 48 H 7.114454 9.877171 12.357475 6.183196 8.238209 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611935 10.915058 12.999590 0.000000 10 C 3.206881 2.970232 4.412214 10.356038 0.000000 11 C 2.485937 4.469582 5.834616 10.039350 1.555972 12 C 3.570974 2.425989 3.601392 10.420263 1.547642 13 C 4.644543 3.296824 4.152702 11.784453 1.531779 14 C 2.988899 5.398866 6.897976 10.052158 2.545247 15 C 1.294836 4.943179 6.469115 8.866297 2.533184 16 C 5.509677 4.078854 4.236198 12.895691 2.562384 17 C 5.449969 3.631913 4.538967 12.153008 2.550188 18 C 1.380146 6.083399 7.830945 6.863178 4.398810 19 C 6.836027 4.971719 4.698940 14.188377 3.855027 20 C 6.787096 4.600593 4.975266 13.505614 3.841294 21 C 6.083265 2.198704 1.321112 12.468758 3.526668 22 C 2.314811 6.483274 7.928773 7.765427 4.756480 23 C 7.360228 5.165081 5.029909 14.439217 4.321658 24 C 2.458583 6.850410 8.760830 5.388365 5.516180 25 C 6.519632 1.322211 1.355001 12.063596 4.072533 26 C 3.738126 8.050622 9.872795 4.831490 6.807087 27 C 2.836731 6.661460 8.755178 4.834419 5.569673 28 C 4.875247 8.935532 10.846581 3.508631 7.909184 29 C 4.221004 7.702968 9.836969 3.510697 6.868979 30 C 5.067929 8.779922 10.830049 2.596129 7.935768 31 C 6.472269 9.935681 12.011102 1.157693 9.264844 32 H 3.327987 4.937062 5.916054 10.937983 2.141586 33 H 3.008476 2.718533 4.206162 9.441002 2.157512 34 H 3.970274 3.301659 3.915421 11.023441 2.200257 35 H 2.739541 5.327524 7.091281 9.251126 2.806107 36 H 4.027289 5.484963 6.791285 11.008428 2.765079 37 H 3.217706 6.406601 7.851177 10.085479 3.493784 38 H 3.787319 2.055986 4.156654 9.706722 1.936222 39 H 5.211059 3.592984 4.925133 11.439173 2.720076 40 H 7.578510 5.772207 5.175253 15.037599 4.716122 41 H 7.525458 5.219540 5.625374 13.909769 4.717131 42 H 6.380245 3.225978 2.153127 13.024835 3.915782 43 H 3.357114 7.312635 8.653654 7.729468 5.767025 44 H 7.255873 2.101734 2.149595 12.312962 4.911034 45 H 4.091239 8.449733 10.113295 5.636343 7.096420 46 H 2.460352 5.891794 8.049227 5.655991 4.780332 47 H 5.841309 9.895437 11.743863 3.485312 8.892963 48 H 4.856575 7.845607 10.043643 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861012 4.489590 17 C 3.542056 3.664405 1.395382 3.579566 4.885486 18 C 3.669599 4.402615 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824133 20 C 4.716668 4.819875 2.436325 4.643605 6.140347 21 C 4.798556 2.529156 3.432014 6.006003 5.385179 22 C 3.914222 4.490108 6.155120 4.777227 2.434981 23 C 5.055257 5.077692 2.789881 5.174563 6.508719 24 C 4.936171 5.543190 7.011897 5.306603 3.583483 25 C 5.598205 3.471860 4.012543 6.514086 6.175618 26 C 6.157461 6.692709 8.310454 6.564345 4.720322 27 C 5.214994 5.784357 7.011210 5.353019 4.121104 28 C 7.350319 7.827042 9.413138 7.635973 5.970098 29 C 6.577810 7.063612 8.284034 6.618824 5.506840 30 C 7.530645 7.988498 9.401572 7.659502 6.298418 31 C 8.914323 9.324824 10.709420 8.971032 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634324 34 H 2.720604 1.090055 2.898664 4.204882 3.016952 35 H 2.157481 4.159945 3.523221 1.090374 2.728725 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756875 3.746365 39 H 3.722611 3.918788 2.131554 3.558782 4.902928 40 H 5.163317 5.044050 3.425830 5.671127 6.474744 41 H 5.596469 5.740629 3.423493 5.335345 6.995431 42 H 4.941305 2.862469 3.749861 6.234155 5.516853 43 H 4.949645 5.348134 7.151084 5.826769 3.494799 44 H 6.458200 4.454804 4.800437 7.240784 7.035367 45 H 6.334837 6.870409 8.579523 6.860275 4.840769 46 H 4.564546 5.169231 6.155751 4.606595 3.715712 47 H 8.289913 8.738985 10.402938 8.606401 6.867294 48 H 7.048056 7.497497 8.533761 6.958051 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395267 4.195143 6.845473 4.125617 4.815661 22 C 6.639807 7.243173 1.368150 7.994419 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248445 9.114736 25 C 4.528075 4.168435 7.366843 5.127895 4.802072 26 C 9.115708 9.104481 2.508686 10.478130 10.471448 27 C 8.083088 7.509234 2.482379 9.381950 8.883230 28 C 10.309373 10.096717 3.779165 11.663757 11.475749 29 C 9.405356 8.679566 3.761820 10.686189 10.041446 30 C 10.439413 9.907368 4.267073 11.758591 11.281676 31 C 11.792808 11.132541 5.705491 13.096805 12.495906 32 H 2.764083 3.831338 4.316128 3.979551 4.794495 33 H 4.122070 4.472017 3.633003 5.449173 5.724041 34 H 2.942731 4.213629 4.649260 4.232335 5.214209 35 H 4.573039 3.784625 4.058825 5.593235 4.949807 36 H 3.411237 2.946142 5.332220 4.186747 3.798867 37 H 4.591619 4.581284 4.295047 5.548308 5.534791 38 H 3.968100 2.869797 4.905274 5.021222 4.183400 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325610 4.698807 7.067319 3.990333 5.210513 43 H 7.553862 8.277739 2.212283 8.899484 9.537670 44 H 5.402881 4.689233 8.110830 5.874911 5.206813 45 H 9.241428 9.497645 2.735820 10.606278 10.838647 46 H 7.310414 6.540991 2.668080 8.565041 7.904688 47 H 11.247507 11.131477 4.656821 12.610475 12.508952 48 H 9.743497 8.762310 4.632233 10.969243 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.762110 8.816984 0.000000 24 C 7.901847 2.538139 9.764025 0.000000 25 C 2.088853 7.688328 5.225830 8.135783 0.000000 26 C 8.987632 3.027548 11.067960 1.400712 9.302576 27 C 8.057258 3.765484 9.706737 1.400392 7.941356 28 C 10.057395 4.409037 12.169332 2.421374 10.168796 29 C 9.233023 4.947563 10.940980 2.420740 8.936031 30 C 10.168137 5.206444 12.112119 2.792238 10.002143 31 C 11.427107 6.620814 13.389053 4.230673 11.116519 32 H 4.774402 4.233343 4.826707 5.696608 5.926570 33 H 3.249124 3.803885 6.104295 4.655692 3.886930 34 H 2.645452 4.416695 5.193216 5.935343 4.133626 35 H 6.318069 4.859674 5.718609 4.846713 6.505314 36 H 5.991699 5.799786 4.319035 6.367231 6.458169 37 H 6.878988 4.684610 5.937453 5.333844 7.534820 38 H 3.772114 5.614027 5.071898 5.602341 3.255207 39 H 4.692590 7.214051 3.374032 7.352011 4.258936 40 H 4.573319 8.508900 2.162246 9.975552 5.821599 41 H 5.656085 9.385066 2.140269 9.782906 5.322696 42 H 1.081180 6.835799 4.883556 8.238885 3.149780 43 H 7.533681 1.079755 9.785982 2.942351 8.472275 44 H 3.132769 8.540829 5.760222 8.750986 1.080327 45 H 9.139608 2.733128 11.313742 2.160954 9.677002 46 H 7.408377 4.024978 8.793189 2.145000 7.176619 47 H 10.934871 5.075453 13.165317 3.406412 11.108098 48 H 9.558214 5.889551 11.092599 3.405887 9.034420 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808082 6.145209 8.076337 7.524010 8.389055 33 H 5.762441 4.920463 6.855365 6.162448 7.026973 34 H 6.969711 6.395039 8.198065 7.714352 8.525846 35 H 6.166448 4.641356 7.104285 5.823534 6.957308 36 H 7.644646 6.332809 8.698411 7.566141 8.664104 37 H 6.465136 5.533074 7.557157 6.773138 7.691348 38 H 6.942742 5.234926 7.799447 6.320851 7.528894 39 H 8.742882 6.938966 9.627172 8.017320 9.304923 40 H 11.146986 10.216032 12.381074 11.547098 12.564308 41 H 11.163827 9.421957 12.094903 10.501549 11.793963 42 H 9.254927 8.556987 10.405151 9.788146 10.647096 43 H 2.921789 4.302929 4.252731 5.302099 5.281054 44 H 9.923936 8.412375 10.688748 9.297098 10.401709 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350949 3.339254 0.000000 34 H 9.903375 2.571710 1.783319 0.000000 35 H 8.205772 3.061775 4.243981 4.689973 0.000000 36 H 9.947359 2.508141 4.738791 4.530843 1.778305 37 H 9.003870 2.491091 4.902687 4.834319 1.775048 38 H 8.707044 4.038077 2.552165 3.501181 3.437443 39 H 10.461389 4.281571 4.512043 4.671560 3.441021 40 H 13.929014 4.518519 6.127574 4.698459 6.482431 41 H 12.944386 5.766875 6.579903 6.222660 5.499217 42 H 11.953241 4.682258 3.641793 2.538197 6.704512 43 H 6.623937 5.170863 4.620505 5.178656 5.922196 44 H 11.427149 6.866352 4.775776 5.185238 7.120093 45 H 4.588471 6.831252 5.977653 6.980153 6.623215 46 H 4.604582 5.578306 4.409475 5.890649 3.798498 47 H 2.671783 8.954811 7.755283 9.041898 8.119808 48 H 2.672732 8.058491 6.643969 8.252418 6.052119 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793308 0.000000 39 H 3.060518 4.610971 2.410148 0.000000 40 H 5.014060 6.223896 5.995099 4.955109 0.000000 41 H 4.447173 6.218917 4.745805 2.505543 4.295545 42 H 6.216402 6.996437 4.582061 5.353155 4.200750 43 H 6.845476 5.663108 6.591556 8.268994 9.347210 44 H 7.142482 8.295394 3.773780 4.623089 6.596862 45 H 7.947919 6.665386 7.468842 9.248048 11.187216 46 H 5.510862 4.938884 4.308361 5.914424 9.450806 47 H 9.680925 8.464171 8.835982 10.687825 13.290747 48 H 7.818557 7.195773 6.409020 7.994768 11.886859 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426694 7.484590 0.000000 44 H 5.529353 4.165666 9.327965 0.000000 45 H 11.602002 9.284487 2.275462 10.377669 0.000000 46 H 8.398309 7.975529 4.768214 7.616810 4.293026 47 H 13.148800 11.235923 4.712156 11.638134 2.464149 48 H 10.446144 10.204647 6.321625 9.280190 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619750 0.0599663 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97122 -25.29005 -25.27541 -19.64796 -14.86539 Alpha occ. eigenvalues -- -14.80439 -14.77492 -14.76835 -14.76350 -10.65763 Alpha occ. eigenvalues -- -10.65283 -10.63941 -10.63098 -10.62843 -10.61077 Alpha occ. eigenvalues -- -10.60833 -10.60301 -10.59988 -10.59497 -10.59402 Alpha occ. eigenvalues -- -10.58552 -10.58304 -10.57946 -10.57772 -10.57660 Alpha occ. eigenvalues -- -10.57489 -10.57340 -10.57290 -10.56711 -10.56701 Alpha occ. eigenvalues -- -10.54264 -8.31751 -6.23722 -6.23502 -6.23316 Alpha occ. eigenvalues -- -1.38634 -1.37625 -1.21575 -1.16433 -1.09156 Alpha occ. eigenvalues -- -1.02539 -1.01943 -0.99005 -0.98507 -0.96119 Alpha occ. eigenvalues -- -0.93154 -0.90832 -0.89955 -0.87364 -0.86784 Alpha occ. eigenvalues -- -0.86480 -0.84500 -0.82419 -0.76724 -0.74499 Alpha occ. eigenvalues -- -0.73285 -0.72830 -0.72532 -0.71488 -0.69396 Alpha occ. eigenvalues -- -0.68699 -0.67204 -0.65701 -0.63925 -0.63136 Alpha occ. eigenvalues -- -0.62577 -0.61922 -0.60841 -0.59767 -0.58312 Alpha occ. eigenvalues -- -0.57892 -0.57389 -0.56770 -0.55682 -0.54791 Alpha occ. eigenvalues -- -0.54227 -0.53863 -0.52976 -0.52585 -0.51543 Alpha occ. eigenvalues -- -0.51218 -0.50970 -0.50595 -0.50198 -0.49478 Alpha occ. eigenvalues -- -0.48590 -0.47547 -0.47238 -0.46943 -0.46265 Alpha occ. eigenvalues -- -0.45079 -0.44411 -0.44116 -0.43443 -0.43259 Alpha occ. eigenvalues -- -0.43019 -0.42945 -0.42283 -0.41833 -0.41422 Alpha occ. eigenvalues -- -0.39865 -0.39710 -0.37390 -0.36344 -0.35732 Alpha occ. eigenvalues -- -0.35590 -0.34372 -0.34191 -0.33390 -0.32643 Alpha occ. eigenvalues -- -0.32139 -0.30685 -0.28098 Alpha virt. eigenvalues -- -0.03351 0.00277 0.01294 0.01783 0.02594 Alpha virt. eigenvalues -- 0.03858 0.04422 0.07965 0.08351 0.08831 Alpha virt. eigenvalues -- 0.11760 0.12323 0.13155 0.14175 0.15137 Alpha virt. eigenvalues -- 0.15387 0.15820 0.16646 0.17361 0.18091 Alpha virt. eigenvalues -- 0.18418 0.18767 0.18830 0.19410 0.20192 Alpha virt. eigenvalues -- 0.20774 0.20825 0.21210 0.22167 0.22665 Alpha virt. eigenvalues -- 0.22969 0.23165 0.24199 0.24476 0.24802 Alpha virt. eigenvalues -- 0.25362 0.25754 0.26140 0.27157 0.28557 Alpha virt. eigenvalues -- 0.29041 0.29231 0.29622 0.30766 0.31352 Alpha virt. eigenvalues -- 0.32745 0.33439 0.33741 0.34314 0.35987 Alpha virt. eigenvalues -- 0.36709 0.37031 0.38015 0.39186 0.40608 Alpha virt. eigenvalues -- 0.41276 0.41843 0.42547 0.44364 0.44558 Alpha virt. eigenvalues -- 0.47433 0.47662 0.48481 0.49368 0.52258 Alpha virt. eigenvalues -- 0.52717 0.53896 0.54160 0.54757 0.55743 Alpha virt. eigenvalues -- 0.55789 0.56022 0.56585 0.57180 0.57980 Alpha virt. eigenvalues -- 0.58100 0.58772 0.59046 0.59231 0.60222 Alpha virt. eigenvalues -- 0.60507 0.61491 0.61739 0.62294 0.62395 Alpha virt. eigenvalues -- 0.62623 0.63118 0.63652 0.63957 0.64451 Alpha virt. eigenvalues -- 0.65360 0.65591 0.66140 0.66425 0.67371 Alpha virt. eigenvalues -- 0.67890 0.69143 0.69620 0.70129 0.70327 Alpha virt. eigenvalues -- 0.70590 0.70885 0.71067 0.71486 0.72350 Alpha virt. eigenvalues -- 0.73055 0.74518 0.75401 0.76230 0.76869 Alpha virt. eigenvalues -- 0.77640 0.77879 0.78763 0.79488 0.80354 Alpha virt. eigenvalues -- 0.81088 0.81727 0.82587 0.82878 0.83065 Alpha virt. eigenvalues -- 0.83363 0.83947 0.84039 0.84849 0.85500 Alpha virt. eigenvalues -- 0.86334 0.87006 0.87244 0.87695 0.87981 Alpha virt. eigenvalues -- 0.88626 0.88853 0.89587 0.90086 0.90675 Alpha virt. eigenvalues -- 0.91179 0.91537 0.92337 0.92433 0.92696 Alpha virt. eigenvalues -- 0.93258 0.93739 0.94658 0.94916 0.95237 Alpha virt. eigenvalues -- 0.96375 0.97695 0.97998 0.98920 0.99621 Alpha virt. eigenvalues -- 0.99840 1.00730 1.01874 1.02272 1.03129 Alpha virt. eigenvalues -- 1.03701 1.04150 1.04764 1.05744 1.06491 Alpha virt. eigenvalues -- 1.07822 1.08462 1.08949 1.10771 1.12583 Alpha virt. eigenvalues -- 1.14047 1.15295 1.16491 1.17090 1.18396 Alpha virt. eigenvalues -- 1.19017 1.19768 1.20685 1.21000 1.21518 Alpha virt. eigenvalues -- 1.22932 1.23756 1.25264 1.26908 1.27164 Alpha virt. eigenvalues -- 1.27732 1.28552 1.28932 1.29786 1.31318 Alpha virt. eigenvalues -- 1.31948 1.32534 1.34133 1.35309 1.36649 Alpha virt. eigenvalues -- 1.37053 1.37737 1.38865 1.39480 1.40928 Alpha virt. eigenvalues -- 1.41471 1.41986 1.42178 1.42809 1.43215 Alpha virt. eigenvalues -- 1.43560 1.43675 1.44095 1.44924 1.45657 Alpha virt. eigenvalues -- 1.47710 1.48107 1.48656 1.49108 1.49264 Alpha virt. eigenvalues -- 1.50110 1.51517 1.52354 1.53827 1.54386 Alpha virt. eigenvalues -- 1.55698 1.57067 1.57094 1.57758 1.59000 Alpha virt. eigenvalues -- 1.61017 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-0.000082 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000251 0.360813 0.005496 -0.000042 20 C 0.000002 -0.000063 -0.027402 0.005240 0.371686 0.000006 21 C 0.000000 0.000905 -0.000002 0.000009 0.000000 0.394634 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002790 -0.026336 -0.031707 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000268 0.000018 -0.000000 0.000000 0.005600 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 -0.004168 -0.000181 -0.000016 0.000006 0.000000 -0.000006 33 H 0.000001 0.000601 -0.000018 -0.000000 -0.000000 -0.000043 34 H -0.000008 0.000088 -0.000029 -0.000000 -0.000000 0.001481 35 H -0.026002 -0.000150 0.000053 0.000000 -0.000000 0.000000 36 H -0.026339 -0.000057 0.000032 -0.000001 -0.000003 -0.000000 37 H 0.562215 0.000004 0.000008 -0.000000 0.000000 0.000000 38 H 0.000004 0.342538 -0.000197 -0.000000 0.000002 -0.000014 39 H 0.000008 -0.000197 0.521852 0.000009 -0.004133 0.000000 40 H -0.000000 -0.000000 0.000009 0.512167 -0.000102 0.000020 41 H 0.000000 0.000002 -0.004133 -0.000102 0.526109 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000020 -0.000000 0.477740 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029930 0.000000 -0.000005 0.000096 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000373 -0.000000 -0.000000 5 N 0.000000 0.004985 0.000000 -0.000000 0.000000 0.000000 6 N 0.003923 0.000000 0.000011 0.013598 0.000001 -0.000002 7 N 0.000000 -0.048098 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040376 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000564 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000131 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002276 -0.000000 -0.000002 -0.000308 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.004643 0.000000 -0.010736 -0.010523 -0.000164 -0.000163 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363766 -0.000000 0.004795 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006476 0.000000 -0.035141 -0.037783 0.002588 0.002750 25 C 0.000000 0.406160 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002730 -0.000000 0.371441 0.004376 -0.027188 0.000543 27 C -0.000186 0.000000 0.004570 0.376976 0.000572 -0.026997 28 C 0.000119 -0.000000 -0.031009 0.000487 0.378354 0.003785 29 C 0.000003 -0.000000 0.000549 -0.033427 0.003726 0.379278 30 C -0.000001 -0.000000 0.003394 0.003462 -0.038973 -0.040246 31 C 0.000000 0.000000 -0.000201 -0.000176 -0.004692 -0.004878 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000021 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.477436 -0.000000 0.001638 -0.000008 -0.000000 0.000000 44 H -0.000000 0.503766 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001638 -0.000000 0.552655 -0.000128 -0.004124 0.000015 46 H -0.000008 -0.000000 -0.000128 0.517755 0.000014 -0.003942 47 H -0.000000 -0.000000 -0.004124 0.000014 0.525206 -0.000129 48 H 0.000000 0.000000 0.000015 -0.003942 -0.000129 0.524366 Mulliken charges: 1 1 S 0.281464 2 F -0.306818 3 F -0.300855 4 O -0.593180 5 N -0.298150 6 N -0.454440 7 N -0.324815 8 N -0.501327 9 N -0.495708 10 C 0.235123 11 C -0.127074 12 C -0.085914 13 C 0.001319 14 C -0.346775 15 C 0.040577 16 C 0.314008 17 C -0.146129 18 C 0.241539 19 C -0.219615 20 C -0.174436 21 C 0.271598 22 C -0.381193 23 C 0.353338 24 C 0.064803 25 C 0.216795 26 C -0.150473 27 C -0.143494 28 C -0.111155 29 C -0.105695 30 C 0.047401 31 C 0.250797 32 H 0.139496 33 H 0.184383 34 H 0.163267 35 H 0.161260 36 H 0.130490 37 H 0.134062 38 H 0.359067 39 H 0.160151 40 H 0.172515 41 H 0.159670 42 H 0.187032 43 H 0.189394 44 H 0.167674 45 H 0.142277 46 H 0.168421 47 H 0.164242 48 H 0.165079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281464 2 F -0.306818 3 F -0.300855 4 O -0.234113 5 N -0.298150 6 N -0.454440 7 N -0.324815 8 N -0.501327 9 N -0.495708 10 C 0.235123 11 C 0.012423 12 C 0.261735 13 C 0.001319 14 C 0.079038 15 C 0.040577 16 C 0.314008 17 C 0.014022 18 C 0.241539 19 C -0.047101 20 C -0.014766 21 C 0.458630 22 C -0.191799 23 C 0.353338 24 C 0.064803 25 C 0.384469 26 C -0.008196 27 C 0.024927 28 C 0.053087 29 C 0.059384 30 C 0.047401 31 C 0.250797 Electronic spatial extent (au): = 17344.2265 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3950 Y= -2.7679 Z= 4.3199 Tot= 6.7557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.8889 YY= -190.1424 ZZ= -167.4373 XY= -2.2303 XZ= 24.8735 YZ= -6.1151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3993 YY= 11.3471 ZZ= 34.0522 XY= -2.2303 XZ= 24.8735 YZ= -6.1151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -539.7499 YYY= 20.9444 ZZZ= -44.0844 XYY= 10.5522 XXY= -122.3792 XXZ= 204.1162 XZZ= -28.3464 YZZ= 15.0105 YYZ= -38.0110 XYZ= 21.9242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25248.7227 YYYY= -2685.8364 ZZZZ= -1996.7362 XXXY= -325.1080 XXXZ= 1599.8642 YYYX= 459.6658 YYYZ= 32.0347 ZZZX= 74.0549 ZZZY= 120.3965 XXYY= -3829.3744 XXZZ= -3436.1089 YYZZ= -792.7751 XXYZ= 24.4614 YYXZ= 65.1763 ZZXY= 22.0761 N-N= 3.109222992081D+03 E-N=-1.041856932960D+04 KE= 1.782452209541D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\15-Jun-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0.7452475 267,-1.5703014782,2.6112661881\F,-3.5497409801,-0.8986263106,1.7505070 092\F,-6.9468799413,-0.9790314757,-1.4660525012\O,-0.7862856553,0.2894 894472,-1.2375651601\N,-2.181889364,2.002419631,0.7740478588\N,1.56362 69073,-1.046314865,0.241175668\N,-1.9756002613,2.7370760459,-0.3380330 232\N,-3.8007924899,3.4729317962,0.7624618256\N,8.6794604449,0.8139253 785,-1.7199391564\C,-1.5041996541,-0.1879194333,-0.1271783347\C,-0.870 5601208,-1.5494034497,0.2801441966\C,-1.3707958476,0.8286165157,1.0321 552457\C,-2.9774517262,-0.4002153008,-0.4888492035\C,-0.77864019,-2.49 51761008,-0.9199032801\C,0.492555121,-1.364308168,0.8956119727\C,-3.93 36749619,-0.7504974801,0.4618589678\C,-3.426305354,-0.2534687845,-1.80 1894162\C,2.6604535486,-0.9406894546,1.0722100484\C,-5.2713567048,-0.9 504617401,0.1699520247\C,-4.7604192623,-0.4460469399,-2.1485498772\C,- 3.2801031268,2.4442597427,1.4074845764\C,2.4039914568,-1.1860078926,2. 3935282454\C,-5.6590341742,-0.791069778,-1.1520119112\C,3.9640153525,- 0.5747852355,0.4869912925\C,-2.969839217,3.6078408286,-0.2993031051\C, 5.1494722676,-0.6681825568,1.227235741\C,4.0196134152,-0.1235123152,-0 .8375305386\C,6.3642790303,-0.3099406912,0.664877567\C,5.230605254,0.2 35670698,-1.4100839524\C,6.4067821053,0.1447567332,-0.6583222666\C,7.6 657760568,0.5155105003,-1.247026734\H,-1.5280700439,-1.9819981976,1.04 20537892\H,-0.323301696,1.1317059345,1.1052685827\H,-1.6954470989,0.40 5581484,1.9828720879\H,-0.1098570949,-2.0720272591,-1.6699630924\H,-1. 7648032846,-2.6468086959,-1.3647605544\H,-0.38548664,-3.4634061888,-0. 6027761614\H,-1.0113123814,1.2296861434,-1.3504569583\H,-2.7002957161, 0.0098629071,-2.562142266\H,-5.9803486424,-1.2174931203,0.9432753951\H ,-5.1070405092,-0.3331031412,-3.1685235188\H,-3.647015712,1.9932871013 ,2.3190481635\H,3.0817292458,-1.1542327725,3.2334876989\H,-3.091953631 4,4.3646911945,-1.0604673398\H,5.1290926581,-1.0359893065,2.2475619241 \H,3.0998132487,-0.057728734,-1.4069016526\H,7.2810191778,-0.385162292 1,1.2387682782\H,5.272567665,0.5874130765,-2.4348315975\\Version=ES64L -G16RevA.03\HF=-1794.8740624\RMSD=4.897e-09\RMSF=1.484e-06\Dipole=-1.7 29122,-1.0889726,1.69959\Quadrupole=-33.7532808,8.4363118,25.3169689,- 1.6581493,18.4928467,-4.5463971\PG=C01 [X(C22H17F2N5O1S1)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 1 days 3 hours 6 minutes 35.3 seconds. Elapsed time: 0 days 6 hours 47 minutes 11.2 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 15 22:00:31 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-63852.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7452475267,-1.5703014782,2.6112661881 F,0,-3.5497409801,-0.8986263106,1.7505070092 F,0,-6.9468799413,-0.9790314757,-1.4660525012 O,0,-0.7862856553,0.2894894472,-1.2375651601 N,0,-2.181889364,2.002419631,0.7740478588 N,0,1.5636269073,-1.046314865,0.241175668 N,0,-1.9756002613,2.7370760459,-0.3380330232 N,0,-3.8007924899,3.4729317962,0.7624618256 N,0,8.6794604449,0.8139253785,-1.7199391564 C,0,-1.5041996541,-0.1879194333,-0.1271783347 C,0,-0.8705601208,-1.5494034497,0.2801441966 C,0,-1.3707958476,0.8286165157,1.0321552457 C,0,-2.9774517262,-0.4002153008,-0.4888492035 C,0,-0.77864019,-2.4951761008,-0.9199032801 C,0,0.492555121,-1.364308168,0.8956119727 C,0,-3.9336749619,-0.7504974801,0.4618589678 C,0,-3.426305354,-0.2534687845,-1.801894162 C,0,2.6604535486,-0.9406894546,1.0722100484 C,0,-5.2713567048,-0.9504617401,0.1699520247 C,0,-4.7604192623,-0.4460469399,-2.1485498772 C,0,-3.2801031268,2.4442597427,1.4074845764 C,0,2.4039914568,-1.1860078926,2.3935282454 C,0,-5.6590341742,-0.791069778,-1.1520119112 C,0,3.9640153525,-0.5747852355,0.4869912925 C,0,-2.969839217,3.6078408286,-0.2993031051 C,0,5.1494722676,-0.6681825568,1.227235741 C,0,4.0196134152,-0.1235123152,-0.8375305386 C,0,6.3642790303,-0.3099406912,0.664877567 C,0,5.230605254,0.235670698,-1.4100839524 C,0,6.4067821053,0.1447567332,-0.6583222666 C,0,7.6657760568,0.5155105003,-1.247026734 H,0,-1.5280700439,-1.9819981976,1.0420537892 H,0,-0.323301696,1.1317059345,1.1052685827 H,0,-1.6954470989,0.405581484,1.9828720879 H,0,-0.1098570949,-2.0720272591,-1.6699630924 H,0,-1.7648032846,-2.6468086959,-1.3647605544 H,0,-0.38548664,-3.4634061888,-0.6027761614 H,0,-1.0113123814,1.2296861434,-1.3504569583 H,0,-2.7002957161,0.0098629071,-2.562142266 H,0,-5.9803486424,-1.2174931203,0.9432753951 H,0,-5.1070405092,-0.3331031412,-3.1685235188 H,0,-3.647015712,1.9932871013,2.3190481635 H,0,3.0817292458,-1.1542327725,3.2334876989 H,0,-3.0919536314,4.3646911945,-1.0604673398 H,0,5.1290926581,-1.0359893065,2.2475619241 H,0,3.0998132487,-0.057728734,-1.4069016526 H,0,7.2810191778,-0.3851622921,1.2387682782 H,0,5.272567665,0.5874130765,-2.4348315975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7464 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7165 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3528 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3388 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4058 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9733 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3487 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4499 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2948 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3801 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3222 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3211 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.355 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1577 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.556 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5476 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5318 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5307 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.507 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0954 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0901 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3932 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3954 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0904 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0924 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0921 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3837 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3918 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0837 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3682 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.475 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3868 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3855 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0832 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0812 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4004 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0803 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0848 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0838 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.3998 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0842 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3989 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0842 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4384 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3583 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.553 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1454 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5652 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.793 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.8294 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6834 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6154 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2149 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9416 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5937 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0919 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4029 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5367 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0917 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.5789 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4508 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9834 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.7144 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9001 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4978 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.878 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.6276 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.3537 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.8862 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.5563 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.267 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.1302 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.6026 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.6546 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5366 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9842 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 109.1129 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8454 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6737 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.942 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.172 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.8859 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.8683 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3561 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7741 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.8812 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0466 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.0701 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7607 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8442 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.393 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0479 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.2034 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7486 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4902 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7932 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.7166 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3825 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5551 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 127.0616 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1078 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.961 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9287 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4473 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3489 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.2038 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.4488 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.3596 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 119.1916 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.741 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7177 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5405 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.6783 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2505 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 119.0661 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.5711 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8663 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.5625 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.617 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.5645 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8173 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7025 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.5311 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7663 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.2376 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.8133 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.9489 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.953 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9843 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.369 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.5466 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.383 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.0854 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.1933 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.0786 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.6006 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.5495 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8657 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.5552 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.3336 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.0089 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.4603 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.6508 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.9755 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.208 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1033 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.968 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.3433 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2416 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.6704 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0674 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5766 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2711 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4138 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9611 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.3677 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4221 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8995 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.1713 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.9519 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.5695 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -170.5426 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.4194 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.0592 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.798 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.0788 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.6002 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 74.0459 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.161 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.0474 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.6502 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 72.1429 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.7435 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.6679 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -166.8747 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.2388 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -173.9488 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 6.2454 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 68.1764 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -111.6294 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.2146 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.9797 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.5831 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.7535 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.7564 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.4521 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.2112 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.2084 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.9887 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.6746 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.3282 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 106.7233 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.1828 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.5248 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.5692 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -9.8776 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 170.2163 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.498 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.968 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6879 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1539 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8264 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3622 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0101 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4541 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.7176 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1647 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1771 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.7053 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.099 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9133 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5526 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4598 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.3418 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.0722 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8078 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.3938 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.1878 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.8314 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.3658 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.615 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9413 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0571 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.177 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8246 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9267 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0749 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0613 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9371 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.4769 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.3486 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.504 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.6705 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.5676 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.3034 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.4137 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.7153 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2564 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8561 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 178.9277 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.672 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0783 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8414 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9471 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0274 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0858 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.8915 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5169 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2888 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1744 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9799 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9052 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745248 -1.570301 2.611266 2 9 0 -3.549741 -0.898626 1.750507 3 9 0 -6.946880 -0.979031 -1.466053 4 8 0 -0.786286 0.289489 -1.237565 5 7 0 -2.181889 2.002420 0.774048 6 7 0 1.563627 -1.046315 0.241176 7 7 0 -1.975600 2.737076 -0.338033 8 7 0 -3.800792 3.472932 0.762462 9 7 0 8.679460 0.813925 -1.719939 10 6 0 -1.504200 -0.187919 -0.127178 11 6 0 -0.870560 -1.549403 0.280144 12 6 0 -1.370796 0.828617 1.032155 13 6 0 -2.977452 -0.400215 -0.488849 14 6 0 -0.778640 -2.495176 -0.919903 15 6 0 0.492555 -1.364308 0.895612 16 6 0 -3.933675 -0.750497 0.461859 17 6 0 -3.426305 -0.253469 -1.801894 18 6 0 2.660454 -0.940689 1.072210 19 6 0 -5.271357 -0.950462 0.169952 20 6 0 -4.760419 -0.446047 -2.148550 21 6 0 -3.280103 2.444260 1.407485 22 6 0 2.403991 -1.186008 2.393528 23 6 0 -5.659034 -0.791070 -1.152012 24 6 0 3.964015 -0.574785 0.486991 25 6 0 -2.969839 3.607841 -0.299303 26 6 0 5.149472 -0.668183 1.227236 27 6 0 4.019613 -0.123512 -0.837531 28 6 0 6.364279 -0.309941 0.664878 29 6 0 5.230605 0.235671 -1.410084 30 6 0 6.406782 0.144757 -0.658322 31 6 0 7.665776 0.515511 -1.247027 32 1 0 -1.528070 -1.981998 1.042054 33 1 0 -0.323302 1.131706 1.105269 34 1 0 -1.695447 0.405581 1.982872 35 1 0 -0.109857 -2.072027 -1.669963 36 1 0 -1.764803 -2.646809 -1.364761 37 1 0 -0.385487 -3.463406 -0.602776 38 1 0 -1.011312 1.229686 -1.350457 39 1 0 -2.700296 0.009863 -2.562142 40 1 0 -5.980349 -1.217493 0.943275 41 1 0 -5.107041 -0.333103 -3.168524 42 1 0 -3.647016 1.993287 2.319048 43 1 0 3.081729 -1.154233 3.233488 44 1 0 -3.091954 4.364691 -1.060467 45 1 0 5.129093 -1.035989 2.247562 46 1 0 3.099813 -0.057729 -1.406902 47 1 0 7.281019 -0.385162 1.238768 48 1 0 5.272568 0.587413 -2.434832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431589 0.000000 3 F 8.725993 4.679025 0.000000 4 O 4.540696 4.239915 6.293987 0.000000 5 N 4.970698 3.352694 6.050805 2.988047 0.000000 6 N 2.561569 5.333519 8.680316 3.081093 4.858768 7 N 5.886840 4.478644 6.308368 2.866061 1.348703 8 N 7.036957 4.488851 5.889322 4.818886 2.187096 9 N 9.348562 12.826933 15.730914 9.492527 11.207203 10 C 3.803955 2.866190 5.660496 1.405802 2.463546 11 C 2.836442 3.124658 6.347928 2.385806 3.818242 12 C 3.567357 2.871794 6.371919 2.404983 1.449933 13 C 4.983804 2.364454 4.128718 2.416087 2.828513 14 C 3.955602 4.166421 6.375277 2.802736 5.006690 15 C 1.746355 4.157868 7.814800 2.986792 4.301429 16 C 5.213861 1.352761 3.584477 3.725007 3.277921 17 C 6.213846 3.612619 3.610218 2.753720 3.643224 18 C 2.536359 6.247269 9.937057 4.327634 5.674423 19 C 6.522556 2.337692 2.341945 4.861527 4.316161 20 C 7.364249 4.107702 2.351698 4.143024 4.602758 21 C 5.811131 3.371240 5.781124 4.225926 1.342586 22 C 1.716544 5.995248 10.118201 5.053692 5.815418 23 C 7.468888 3.589610 1.338842 4.991854 4.858377 24 C 3.982972 7.626131 11.091683 5.127029 6.670572 25 C 7.006172 4.984602 6.182035 4.081629 2.085743 26 C 4.703887 8.717983 12.396458 6.498123 7.815776 27 C 4.970802 8.037031 11.017755 4.840172 6.750956 28 C 6.078688 9.990642 13.497240 7.423556 8.854147 29 C 6.288977 9.400556 12.238046 6.019604 7.926974 30 C 6.759039 10.296769 13.425186 7.217804 8.903251 31 C 8.193336 11.694991 14.690519 8.455089 10.162291 32 H 2.792829 2.400574 6.054754 3.302509 4.046590 33 H 3.272716 3.866328 7.412064 2.532302 2.078990 34 H 3.202496 2.278894 6.433489 3.348323 2.061013 35 H 4.394526 4.990920 6.926839 2.494250 5.183399 36 H 4.823693 3.993374 5.444783 3.097664 5.134568 37 H 3.897752 4.704099 7.068893 3.827247 5.915907 38 H 5.159524 4.537545 6.334253 0.973320 2.545759 39 H 6.413489 4.488413 4.495865 2.344383 3.920356 40 H 6.938322 2.580921 2.606896 5.831411 4.982446 41 H 8.317806 5.190555 2.588559 4.773379 5.436455 42 H 5.663615 2.948875 5.835304 4.871981 2.129250 43 H 2.453451 6.800071 11.076524 6.085736 6.612033 44 H 7.964288 5.984451 6.601540 4.685588 3.126338 45 H 4.431238 8.694141 12.634211 6.992475 8.053175 46 H 4.896685 7.408975 10.089021 3.905253 6.074301 47 H 6.782670 10.854994 14.494890 8.465742 9.770525 48 H 7.114454 9.877171 12.357475 6.183196 8.238209 6 7 8 9 10 6 N 0.000000 7 N 5.213028 0.000000 8 N 7.033657 2.254750 0.000000 9 N 7.611935 10.915058 12.999590 0.000000 10 C 3.206881 2.970232 4.412214 10.356038 0.000000 11 C 2.485937 4.469582 5.834616 10.039350 1.555972 12 C 3.570974 2.425989 3.601392 10.420263 1.547642 13 C 4.644543 3.296824 4.152702 11.784453 1.531779 14 C 2.988899 5.398866 6.897976 10.052158 2.545247 15 C 1.294836 4.943179 6.469115 8.866297 2.533184 16 C 5.509677 4.078854 4.236198 12.895691 2.562384 17 C 5.449969 3.631913 4.538967 12.153008 2.550188 18 C 1.380146 6.083399 7.830945 6.863178 4.398810 19 C 6.836027 4.971719 4.698940 14.188377 3.855027 20 C 6.787096 4.600593 4.975266 13.505614 3.841294 21 C 6.083265 2.198704 1.321112 12.468758 3.526668 22 C 2.314811 6.483274 7.928773 7.765427 4.756480 23 C 7.360228 5.165081 5.029909 14.439217 4.321658 24 C 2.458583 6.850410 8.760830 5.388365 5.516180 25 C 6.519632 1.322211 1.355001 12.063596 4.072533 26 C 3.738126 8.050622 9.872795 4.831490 6.807087 27 C 2.836731 6.661460 8.755178 4.834419 5.569673 28 C 4.875247 8.935532 10.846581 3.508631 7.909184 29 C 4.221004 7.702968 9.836969 3.510697 6.868979 30 C 5.067929 8.779922 10.830049 2.596129 7.935768 31 C 6.472269 9.935681 12.011102 1.157693 9.264844 32 H 3.327987 4.937062 5.916054 10.937983 2.141586 33 H 3.008476 2.718533 4.206162 9.441002 2.157512 34 H 3.970274 3.301659 3.915421 11.023441 2.200257 35 H 2.739541 5.327524 7.091281 9.251126 2.806107 36 H 4.027289 5.484963 6.791285 11.008428 2.765079 37 H 3.217706 6.406601 7.851177 10.085479 3.493784 38 H 3.787319 2.055986 4.156654 9.706722 1.936222 39 H 5.211059 3.592984 4.925133 11.439173 2.720076 40 H 7.578510 5.772207 5.175253 15.037599 4.716122 41 H 7.525458 5.219540 5.625374 13.909769 4.717131 42 H 6.380245 3.225978 2.153127 13.024835 3.915782 43 H 3.357114 7.312635 8.653654 7.729468 5.767025 44 H 7.255873 2.101734 2.149595 12.312962 4.911034 45 H 4.091239 8.449733 10.113295 5.636343 7.096420 46 H 2.460352 5.891794 8.049227 5.655991 4.780332 47 H 5.841309 9.895437 11.743863 3.485312 8.892963 48 H 4.856575 7.845607 10.043643 3.488452 7.200762 11 12 13 14 15 11 C 0.000000 12 C 2.543764 0.000000 13 C 2.520114 2.530776 0.000000 14 C 1.530702 3.899843 3.067481 0.000000 15 C 1.507032 2.880910 3.858388 2.488151 0.000000 16 C 3.170795 3.063852 1.393164 3.861012 4.489590 17 C 3.542056 3.664405 1.395382 3.579566 4.885486 18 C 3.669599 4.402615 5.874946 4.267588 2.215947 19 C 4.442734 4.372973 2.449243 4.874262 5.824133 20 C 4.716668 4.819875 2.436325 4.643605 6.140347 21 C 4.798556 2.529156 3.432014 6.006003 5.385179 22 C 3.914222 4.490108 6.155120 4.777227 2.434981 23 C 5.055257 5.077692 2.789881 5.174563 6.508719 24 C 4.936171 5.543190 7.011897 5.306603 3.583483 25 C 5.598205 3.471860 4.012543 6.514086 6.175618 26 C 6.157461 6.692709 8.310454 6.564345 4.720322 27 C 5.214994 5.784357 7.011210 5.353019 4.121104 28 C 7.350319 7.827042 9.413138 7.635973 5.970098 29 C 6.577810 7.063612 8.284034 6.618824 5.506840 30 C 7.530645 7.988498 9.401572 7.659502 6.298418 31 C 8.914323 9.324824 10.709420 8.971032 7.718790 32 H 1.095429 2.815029 2.635604 2.162007 2.117997 33 H 2.858088 1.092910 3.454346 4.178867 2.634324 34 H 2.720604 1.090055 2.898664 4.204882 3.016952 35 H 2.157481 4.159945 3.523221 1.090374 2.728725 36 H 2.170180 4.240168 2.699059 1.092432 3.442348 37 H 2.162927 4.697371 4.014275 1.092066 2.724397 38 H 3.225215 2.442729 2.695302 3.756875 3.746365 39 H 3.722611 3.918788 2.131554 3.558782 4.902928 40 H 5.163317 5.044050 3.425830 5.671127 6.474744 41 H 5.596469 5.740629 3.423493 5.335345 6.995431 42 H 4.941305 2.862469 3.749861 6.234155 5.516853 43 H 4.949645 5.348134 7.151084 5.826769 3.494799 44 H 6.458200 4.454804 4.800437 7.240784 7.035367 45 H 6.334837 6.870409 8.579523 6.860275 4.840769 46 H 4.564546 5.169231 6.155751 4.606595 3.715712 47 H 8.289913 8.738985 10.402938 8.606401 6.867294 48 H 7.048056 7.497497 8.533761 6.958051 6.144070 16 17 18 19 20 16 C 0.000000 17 C 2.372560 0.000000 18 C 6.625046 6.766194 0.000000 19 C 1.383686 2.788941 7.982968 0.000000 20 C 2.755074 1.391803 8.104771 2.427126 0.000000 21 C 3.395267 4.195143 6.845473 4.125617 4.815661 22 C 6.639807 7.243173 1.368150 7.994419 8.515092 23 C 2.362856 2.386722 8.612980 1.386827 1.385510 24 C 7.899685 7.743325 1.475005 9.248445 9.114736 25 C 4.528075 4.168435 7.366843 5.127895 4.802072 26 C 9.115708 9.104481 2.508686 10.478130 10.471448 27 C 8.083088 7.509234 2.482379 9.381950 8.883230 28 C 10.309373 10.096717 3.779165 11.663757 11.475749 29 C 9.405356 8.679566 3.761820 10.686189 10.041446 30 C 10.439413 9.907368 4.267073 11.758591 11.281676 31 C 11.792808 11.132541 5.705491 13.096805 12.495906 32 H 2.764083 3.831338 4.316128 3.979551 4.794495 33 H 4.122070 4.472017 3.633003 5.449173 5.724041 34 H 2.942731 4.213629 4.649260 4.232335 5.214209 35 H 4.573039 3.784625 4.058825 5.593235 4.949807 36 H 3.411237 2.946142 5.332220 4.186747 3.798867 37 H 4.591619 4.581284 4.295047 5.548308 5.534791 38 H 3.968100 2.869797 4.905274 5.021222 4.183400 39 H 3.353201 1.083702 6.545968 3.872585 2.150121 40 H 2.153769 3.871490 8.646196 1.082592 3.412146 41 H 3.838057 2.167692 8.870566 3.399051 1.083166 42 H 3.325610 4.698807 7.067319 3.990333 5.210513 43 H 7.553862 8.277739 2.212283 8.899484 9.537670 44 H 5.402881 4.689233 8.110830 5.874911 5.206813 45 H 9.241428 9.497645 2.735820 10.606278 10.838647 46 H 7.310414 6.540991 2.668080 8.565041 7.904688 47 H 11.247507 11.131477 4.656821 12.610475 12.508952 48 H 9.743497 8.762310 4.632233 10.969243 10.090135 21 22 23 24 25 21 C 0.000000 22 C 6.816161 0.000000 23 C 4.762110 8.816984 0.000000 24 C 7.901847 2.538139 9.764025 0.000000 25 C 2.088853 7.688328 5.225830 8.135783 0.000000 26 C 8.987632 3.027548 11.067960 1.400712 9.302576 27 C 8.057258 3.765484 9.706737 1.400392 7.941356 28 C 10.057395 4.409037 12.169332 2.421374 10.168796 29 C 9.233023 4.947563 10.940980 2.420740 8.936031 30 C 10.168137 5.206444 12.112119 2.792238 10.002143 31 C 11.427107 6.620814 13.389053 4.230673 11.116519 32 H 4.774402 4.233343 4.826707 5.696608 5.926570 33 H 3.249124 3.803885 6.104295 4.655692 3.886930 34 H 2.645452 4.416695 5.193216 5.935343 4.133626 35 H 6.318069 4.859674 5.718609 4.846713 6.505314 36 H 5.991699 5.799786 4.319035 6.367231 6.458169 37 H 6.878988 4.684610 5.937453 5.333844 7.534820 38 H 3.772114 5.614027 5.071898 5.602341 3.255207 39 H 4.692590 7.214051 3.374032 7.352011 4.258936 40 H 4.573319 8.508900 2.162246 9.975552 5.821599 41 H 5.656085 9.385066 2.140269 9.782906 5.322696 42 H 1.081180 6.835799 4.883556 8.238885 3.149780 43 H 7.533681 1.079755 9.785982 2.942351 8.472275 44 H 3.132769 8.540829 5.760222 8.750986 1.080327 45 H 9.139608 2.733128 11.313742 2.160954 9.677002 46 H 7.408377 4.024978 8.793189 2.145000 7.176619 47 H 10.934871 5.075453 13.165317 3.406412 11.108098 48 H 9.558214 5.889551 11.092599 3.405887 9.034420 26 27 28 29 30 26 C 0.000000 27 C 2.415886 0.000000 28 C 1.385763 2.790957 0.000000 29 C 2.789084 1.386842 2.426597 0.000000 30 C 2.407702 2.408871 1.399791 1.398858 0.000000 31 C 3.722216 3.724317 2.455737 2.456615 1.438436 32 H 6.808082 6.145209 8.076337 7.524010 8.389055 33 H 5.762441 4.920463 6.855365 6.162448 7.026973 34 H 6.969711 6.395039 8.198065 7.714352 8.525846 35 H 6.166448 4.641356 7.104285 5.823534 6.957308 36 H 7.644646 6.332809 8.698411 7.566141 8.664104 37 H 6.465136 5.533074 7.557157 6.773138 7.691348 38 H 6.942742 5.234926 7.799447 6.320851 7.528894 39 H 8.742882 6.938966 9.627172 8.017320 9.304923 40 H 11.146986 10.216032 12.381074 11.547098 12.564308 41 H 11.163827 9.421957 12.094903 10.501549 11.793963 42 H 9.254927 8.556987 10.405151 9.788146 10.647096 43 H 2.921789 4.302929 4.252731 5.302099 5.281054 44 H 9.923936 8.412375 10.688748 9.297098 10.401709 45 H 1.084787 3.403139 2.134882 3.873732 3.386859 46 H 3.392998 1.083763 3.874612 2.150899 3.396677 47 H 2.150285 3.875080 1.084168 3.406765 2.155007 48 H 3.873294 2.150972 3.406651 1.084247 2.153688 31 32 33 34 35 31 C 0.000000 32 H 9.798176 0.000000 33 H 8.350949 3.339254 0.000000 34 H 9.903375 2.571710 1.783319 0.000000 35 H 8.205772 3.061775 4.243981 4.689973 0.000000 36 H 9.947359 2.508141 4.738791 4.530843 1.778305 37 H 9.003870 2.491091 4.902687 4.834319 1.775048 38 H 8.707044 4.038077 2.552165 3.501181 3.437443 39 H 10.461389 4.281571 4.512043 4.671560 3.441021 40 H 13.929014 4.518519 6.127574 4.698459 6.482431 41 H 12.944386 5.766875 6.579903 6.222660 5.499217 42 H 11.953241 4.682258 3.641793 2.538197 6.704512 43 H 6.623937 5.170863 4.620505 5.178656 5.922196 44 H 11.427149 6.866352 4.775776 5.185238 7.120093 45 H 4.588471 6.831252 5.977653 6.980153 6.623215 46 H 4.604582 5.578306 4.409475 5.890649 3.798498 47 H 2.671783 8.954811 7.755283 9.041898 8.119808 48 H 2.672732 8.058491 6.643969 8.252418 6.052119 36 37 38 39 40 36 H 0.000000 37 H 1.774814 0.000000 38 H 3.949071 4.793308 0.000000 39 H 3.060518 4.610971 2.410148 0.000000 40 H 5.014060 6.223896 5.995099 4.955109 0.000000 41 H 4.447173 6.218917 4.745805 2.505543 4.295545 42 H 6.216402 6.996437 4.582061 5.353155 4.200750 43 H 6.845476 5.663108 6.591556 8.268994 9.347210 44 H 7.142482 8.295394 3.773780 4.623089 6.596862 45 H 7.947919 6.665386 7.468842 9.248048 11.187216 46 H 5.510862 4.938884 4.308361 5.914424 9.450806 47 H 9.680925 8.464171 8.835982 10.687825 13.290747 48 H 7.818557 7.195773 6.409020 7.994768 11.886859 41 42 43 44 45 41 H 0.000000 42 H 6.136547 0.000000 43 H 10.426694 7.484590 0.000000 44 H 5.529353 4.165666 9.327965 0.000000 45 H 11.602002 9.284487 2.275462 10.377669 0.000000 46 H 8.398309 7.975529 4.768214 7.616810 4.293026 47 H 13.148800 11.235923 4.712156 11.638134 2.464149 48 H 10.446144 10.204647 6.321625 9.280190 4.957906 46 47 48 46 H 0.000000 47 H 4.958756 0.000000 48 H 2.488716 4.298269 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2891721 0.0619750 0.0599663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.2229920811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-63852.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2525 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2831 2531. Error on total polarization charges = 0.00636 SCF Done: E(RM062X) = -1794.87406242 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13822965D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.46D+02 6.86D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 3.21D+01 9.34D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.06D-01 1.41D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.28D-03 6.80D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 2.95D-05 6.47D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.30D-07 3.34D-05. 104 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.98D-10 1.22D-06. 15 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.16D-12 6.24D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 3.88D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 9.36D-15 Solved reduced A of dimension 986 with 147 vectors. Isotropic polarizability for W= 0.000000 316.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97122 -25.29005 -25.27541 -19.64796 -14.86539 Alpha occ. eigenvalues -- -14.80439 -14.77492 -14.76835 -14.76350 -10.65763 Alpha occ. eigenvalues -- -10.65283 -10.63941 -10.63098 -10.62843 -10.61077 Alpha occ. eigenvalues -- -10.60833 -10.60301 -10.59988 -10.59497 -10.59402 Alpha occ. eigenvalues -- -10.58552 -10.58304 -10.57946 -10.57772 -10.57660 Alpha occ. eigenvalues -- -10.57489 -10.57340 -10.57290 -10.56711 -10.56701 Alpha occ. eigenvalues -- -10.54264 -8.31751 -6.23722 -6.23502 -6.23316 Alpha occ. eigenvalues -- -1.38634 -1.37625 -1.21575 -1.16433 -1.09156 Alpha occ. eigenvalues -- -1.02539 -1.01943 -0.99005 -0.98507 -0.96119 Alpha occ. eigenvalues -- -0.93154 -0.90832 -0.89955 -0.87364 -0.86784 Alpha occ. eigenvalues -- -0.86480 -0.84500 -0.82419 -0.76724 -0.74499 Alpha occ. eigenvalues -- -0.73285 -0.72830 -0.72532 -0.71488 -0.69396 Alpha occ. eigenvalues -- -0.68699 -0.67204 -0.65701 -0.63925 -0.63136 Alpha occ. eigenvalues -- -0.62577 -0.61922 -0.60841 -0.59767 -0.58312 Alpha occ. eigenvalues -- -0.57892 -0.57389 -0.56770 -0.55682 -0.54791 Alpha occ. eigenvalues -- -0.54227 -0.53863 -0.52976 -0.52585 -0.51543 Alpha occ. eigenvalues -- -0.51218 -0.50970 -0.50595 -0.50198 -0.49478 Alpha occ. eigenvalues -- -0.48590 -0.47547 -0.47238 -0.46943 -0.46265 Alpha occ. eigenvalues -- -0.45079 -0.44411 -0.44116 -0.43443 -0.43259 Alpha occ. eigenvalues -- -0.43019 -0.42945 -0.42283 -0.41833 -0.41422 Alpha occ. eigenvalues -- -0.39865 -0.39710 -0.37390 -0.36344 -0.35732 Alpha occ. eigenvalues -- -0.35590 -0.34372 -0.34191 -0.33390 -0.32643 Alpha occ. eigenvalues -- -0.32139 -0.30685 -0.28098 Alpha virt. eigenvalues -- -0.03351 0.00277 0.01294 0.01783 0.02594 Alpha virt. eigenvalues -- 0.03858 0.04422 0.07965 0.08351 0.08831 Alpha virt. eigenvalues -- 0.11760 0.12323 0.13155 0.14175 0.15137 Alpha virt. eigenvalues -- 0.15387 0.15820 0.16646 0.17361 0.18091 Alpha virt. eigenvalues -- 0.18418 0.18767 0.18830 0.19410 0.20192 Alpha virt. eigenvalues -- 0.20774 0.20825 0.21210 0.22167 0.22665 Alpha virt. eigenvalues -- 0.22969 0.23165 0.24199 0.24476 0.24802 Alpha virt. eigenvalues -- 0.25362 0.25754 0.26140 0.27157 0.28557 Alpha virt. eigenvalues -- 0.29041 0.29231 0.29622 0.30766 0.31352 Alpha virt. eigenvalues -- 0.32745 0.33439 0.33741 0.34314 0.35987 Alpha virt. eigenvalues -- 0.36709 0.37031 0.38015 0.39186 0.40608 Alpha virt. eigenvalues -- 0.41276 0.41843 0.42547 0.44364 0.44558 Alpha virt. eigenvalues -- 0.47433 0.47662 0.48481 0.49368 0.52258 Alpha virt. eigenvalues -- 0.52717 0.53896 0.54160 0.54757 0.55743 Alpha virt. eigenvalues -- 0.55789 0.56022 0.56585 0.57180 0.57980 Alpha virt. eigenvalues -- 0.58100 0.58772 0.59046 0.59231 0.60222 Alpha virt. eigenvalues -- 0.60507 0.61491 0.61739 0.62294 0.62395 Alpha virt. eigenvalues -- 0.62623 0.63118 0.63652 0.63957 0.64451 Alpha virt. eigenvalues -- 0.65360 0.65591 0.66140 0.66425 0.67371 Alpha virt. eigenvalues -- 0.67890 0.69143 0.69620 0.70129 0.70327 Alpha virt. eigenvalues -- 0.70590 0.70885 0.71067 0.71486 0.72350 Alpha virt. eigenvalues -- 0.73055 0.74518 0.75401 0.76230 0.76869 Alpha virt. eigenvalues -- 0.77640 0.77879 0.78763 0.79488 0.80354 Alpha virt. eigenvalues -- 0.81088 0.81727 0.82587 0.82878 0.83065 Alpha virt. eigenvalues -- 0.83363 0.83947 0.84039 0.84849 0.85500 Alpha virt. eigenvalues -- 0.86334 0.87006 0.87244 0.87695 0.87981 Alpha virt. eigenvalues -- 0.88626 0.88853 0.89587 0.90086 0.90675 Alpha virt. eigenvalues -- 0.91179 0.91537 0.92337 0.92433 0.92696 Alpha virt. eigenvalues -- 0.93258 0.93739 0.94658 0.94916 0.95237 Alpha virt. eigenvalues -- 0.96375 0.97695 0.97998 0.98920 0.99621 Alpha virt. eigenvalues -- 0.99840 1.00730 1.01874 1.02272 1.03129 Alpha virt. eigenvalues -- 1.03701 1.04150 1.04764 1.05744 1.06491 Alpha virt. eigenvalues -- 1.07822 1.08462 1.08949 1.10771 1.12583 Alpha virt. eigenvalues -- 1.14047 1.15295 1.16491 1.17090 1.18396 Alpha virt. eigenvalues -- 1.19017 1.19768 1.20685 1.21000 1.21518 Alpha virt. eigenvalues -- 1.22932 1.23756 1.25264 1.26908 1.27164 Alpha virt. eigenvalues -- 1.27732 1.28552 1.28932 1.29786 1.31318 Alpha virt. eigenvalues -- 1.31948 1.32534 1.34133 1.35309 1.36649 Alpha virt. eigenvalues -- 1.37053 1.37737 1.38865 1.39480 1.40928 Alpha virt. eigenvalues -- 1.41471 1.41986 1.42178 1.42809 1.43215 Alpha virt. eigenvalues -- 1.43560 1.43675 1.44095 1.44924 1.45657 Alpha virt. eigenvalues -- 1.47710 1.48107 1.48656 1.49108 1.49264 Alpha virt. eigenvalues -- 1.50110 1.51517 1.52354 1.53827 1.54386 Alpha virt. eigenvalues -- 1.55698 1.57067 1.57094 1.57758 1.59000 Alpha virt. eigenvalues -- 1.61017 1.63172 1.65526 1.65651 1.66852 Alpha virt. eigenvalues -- 1.68000 1.70075 1.71387 1.72190 1.74024 Alpha virt. eigenvalues -- 1.75971 1.76779 1.78553 1.78694 1.79894 Alpha virt. eigenvalues -- 1.80547 1.80687 1.81980 1.82276 1.83687 Alpha virt. eigenvalues -- 1.84386 1.84746 1.85343 1.85672 1.86065 Alpha virt. eigenvalues -- 1.87198 1.87545 1.88904 1.89594 1.90231 Alpha virt. eigenvalues -- 1.90879 1.91334 1.92683 1.94205 1.95680 Alpha virt. eigenvalues -- 1.95847 1.96673 1.96864 1.97383 1.97576 Alpha virt. eigenvalues -- 1.98125 1.98465 1.99630 2.00032 2.00916 Alpha virt. eigenvalues -- 2.01243 2.01553 2.02572 2.03018 2.04092 Alpha virt. eigenvalues -- 2.04809 2.05159 2.05851 2.07749 2.08912 Alpha virt. eigenvalues -- 2.09063 2.09668 2.10251 2.10868 2.11627 Alpha virt. eigenvalues -- 2.12761 2.13364 2.13967 2.14306 2.15614 Alpha virt. eigenvalues -- 2.16250 2.16618 2.18640 2.19521 2.19946 Alpha virt. eigenvalues -- 2.21760 2.22130 2.24351 2.24862 2.25967 Alpha virt. eigenvalues -- 2.26846 2.27806 2.28046 2.28766 2.29369 Alpha virt. eigenvalues -- 2.30290 2.30464 2.30986 2.31997 2.32083 Alpha virt. eigenvalues -- 2.32939 2.34239 2.34362 2.35901 2.36198 Alpha virt. eigenvalues -- 2.38123 2.38330 2.38526 2.40157 2.40632 Alpha virt. eigenvalues -- 2.41780 2.42108 2.42744 2.43561 2.44146 Alpha virt. eigenvalues -- 2.44648 2.46417 2.47345 2.47944 2.48925 Alpha virt. eigenvalues -- 2.49993 2.50919 2.51500 2.51895 2.52940 Alpha virt. eigenvalues -- 2.53549 2.54952 2.55623 2.55814 2.57261 Alpha virt. eigenvalues -- 2.58518 2.59331 2.59739 2.60234 2.60519 Alpha virt. eigenvalues -- 2.60733 2.61271 2.62003 2.63445 2.64225 Alpha virt. eigenvalues -- 2.64663 2.66180 2.66709 2.67367 2.67781 Alpha virt. eigenvalues -- 2.68395 2.70014 2.70726 2.70886 2.71358 Alpha virt. eigenvalues -- 2.73676 2.74616 2.76386 2.76915 2.77944 Alpha virt. eigenvalues -- 2.78210 2.79497 2.80934 2.81584 2.84178 Alpha virt. eigenvalues -- 2.84681 2.86114 2.86303 2.87586 2.89482 Alpha virt. eigenvalues -- 2.90312 2.92139 2.92318 2.94076 2.96107 Alpha virt. eigenvalues -- 2.98194 2.98768 3.02451 3.05456 3.05662 Alpha virt. eigenvalues -- 3.06044 3.08155 3.10605 3.11325 3.13107 Alpha virt. eigenvalues -- 3.15926 3.18067 3.19587 3.19906 3.19980 Alpha virt. eigenvalues -- 3.22152 3.23883 3.26534 3.29326 3.30153 Alpha virt. eigenvalues -- 3.35235 3.35545 3.37222 3.39156 3.44907 Alpha virt. eigenvalues -- 3.45288 3.45901 3.46736 3.49614 3.50860 Alpha virt. eigenvalues -- 3.51571 3.55558 3.57271 3.77251 3.81991 Alpha virt. eigenvalues -- 3.82687 4.00729 4.04252 4.07122 4.09733 Alpha virt. eigenvalues -- 4.10176 4.11557 4.15031 4.16612 4.16895 Alpha virt. eigenvalues -- 4.18450 4.20269 4.24720 4.29443 4.33493 Alpha virt. eigenvalues -- 4.37886 4.38170 4.42845 4.43580 4.45049 Alpha virt. eigenvalues -- 4.45590 4.49943 4.53269 4.61618 4.64843 Alpha virt. eigenvalues -- 4.65048 4.77093 4.87726 4.91600 5.32660 Alpha virt. eigenvalues -- 5.75854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341615 -0.000092 -0.000000 0.000085 0.000119 -0.088746 2 F -0.000092 9.119913 -0.000001 0.000016 -0.001527 -0.000001 3 F -0.000000 -0.000001 9.091977 0.000000 -0.000000 -0.000000 4 O 0.000085 0.000016 0.000000 8.242356 -0.004356 0.002782 5 N 0.000119 -0.001527 -0.000000 -0.004356 6.805287 0.000010 6 N -0.088746 -0.000001 -0.000000 0.002782 0.000010 6.884936 7 N -0.000002 -0.000007 -0.000000 -0.013063 0.261541 0.000002 8 N 0.000000 0.000025 -0.000000 -0.000008 -0.083622 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004015 0.001278 0.000000 0.229266 -0.044500 -0.003516 11 C -0.062911 -0.005568 -0.000000 -0.066980 0.003873 -0.065445 12 C 0.003660 -0.001184 -0.000000 -0.049304 0.233662 -0.003161 13 C -0.000244 -0.061121 0.000035 -0.061390 -0.015853 0.000010 14 C 0.003425 0.000089 -0.000000 -0.003105 -0.000093 -0.006182 15 C 0.313775 -0.000012 0.000000 -0.002772 0.000460 0.456886 16 C -0.000062 0.268423 0.003209 0.003067 0.000529 -0.000001 17 C 0.000004 0.002864 0.003121 -0.006884 0.000354 0.000003 18 C -0.085580 0.000000 0.000000 0.000304 -0.000005 0.437674 19 C -0.000001 -0.039706 -0.039308 -0.000047 0.000039 0.000000 20 C -0.000000 -0.000009 -0.042353 0.000927 0.000016 0.000000 21 C -0.000003 0.000723 0.000000 -0.000176 0.378343 -0.000000 22 C 0.323339 0.000000 0.000000 -0.000013 -0.000001 -0.117100 23 C -0.000000 0.002382 0.287115 -0.000017 0.000020 0.000000 24 C 0.003720 0.000000 -0.000000 0.000020 -0.000000 -0.070931 25 C 0.000000 -0.000001 0.000000 0.000161 -0.119572 -0.000000 26 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.004838 27 C 0.000113 -0.000000 0.000000 -0.000087 0.000000 -0.008346 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000747 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000934 0.010639 0.000000 0.003188 0.000009 0.003824 33 H -0.002132 0.000197 0.000000 -0.000474 -0.037098 0.001502 34 H 0.002093 0.008626 0.000000 0.003571 -0.033542 0.000195 35 H 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-0.026339 -0.000057 0.000032 -0.000001 -0.000003 -0.000000 37 H 0.562215 0.000004 0.000008 -0.000000 0.000000 0.000000 38 H 0.000004 0.342538 -0.000197 -0.000000 0.000002 -0.000014 39 H 0.000008 -0.000197 0.521852 0.000009 -0.004133 0.000000 40 H -0.000000 -0.000000 0.000009 0.512167 -0.000102 0.000020 41 H 0.000000 0.000002 -0.004133 -0.000102 0.526109 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000020 -0.000000 0.477740 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000002 -0.000000 -0.000000 -0.000092 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029930 0.000000 -0.000005 0.000096 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000373 -0.000000 -0.000000 5 N 0.000000 0.004985 0.000000 -0.000000 0.000000 0.000000 6 N 0.003923 0.000000 0.000011 0.013598 0.000001 -0.000002 7 N 0.000000 -0.048098 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040376 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000564 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000056 0.000000 0.000000 12 C 0.000000 -0.000131 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002276 -0.000000 -0.000002 -0.000308 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 0.000000 0.000000 0.000000 18 C -0.004643 0.000000 -0.010736 -0.010523 -0.000164 -0.000163 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.363766 -0.000000 0.004795 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006476 0.000000 -0.035141 -0.037783 0.002588 0.002750 25 C 0.000000 0.406160 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002730 -0.000000 0.371441 0.004376 -0.027188 0.000543 27 C -0.000186 0.000000 0.004570 0.376976 0.000572 -0.026997 28 C 0.000119 -0.000000 -0.031009 0.000487 0.378354 0.003785 29 C 0.000003 -0.000000 0.000549 -0.033427 0.003726 0.379278 30 C -0.000001 -0.000000 0.003394 0.003462 -0.038973 -0.040246 31 C 0.000000 0.000000 -0.000201 -0.000176 -0.004692 -0.004878 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000021 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.477436 -0.000000 0.001638 -0.000008 -0.000000 0.000000 44 H -0.000000 0.503766 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001638 -0.000000 0.552655 -0.000128 -0.004124 0.000015 46 H -0.000008 -0.000000 -0.000128 0.517755 0.000014 -0.003942 47 H -0.000000 -0.000000 -0.004124 0.000014 0.525206 -0.000129 48 H 0.000000 0.000000 0.000015 -0.003942 -0.000129 0.524366 Mulliken charges: 1 1 S 0.281464 2 F -0.306818 3 F -0.300855 4 O -0.593180 5 N -0.298150 6 N -0.454440 7 N -0.324816 8 N -0.501327 9 N -0.495704 10 C 0.235123 11 C -0.127073 12 C -0.085914 13 C 0.001320 14 C -0.346775 15 C 0.040577 16 C 0.314008 17 C -0.146129 18 C 0.241539 19 C -0.219615 20 C -0.174436 21 C 0.271598 22 C -0.381193 23 C 0.353338 24 C 0.064803 25 C 0.216795 26 C -0.150474 27 C -0.143493 28 C -0.111155 29 C -0.105695 30 C 0.047401 31 C 0.250793 32 H 0.139496 33 H 0.184383 34 H 0.163267 35 H 0.161260 36 H 0.130490 37 H 0.134062 38 H 0.359067 39 H 0.160151 40 H 0.172515 41 H 0.159670 42 H 0.187032 43 H 0.189394 44 H 0.167674 45 H 0.142277 46 H 0.168421 47 H 0.164242 48 H 0.165079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.281464 2 F -0.306818 3 F -0.300855 4 O -0.234113 5 N -0.298150 6 N -0.454440 7 N -0.324816 8 N -0.501327 9 N -0.495704 10 C 0.235123 11 C 0.012423 12 C 0.261735 13 C 0.001320 14 C 0.079038 15 C 0.040577 16 C 0.314008 17 C 0.014022 18 C 0.241539 19 C -0.047101 20 C -0.014766 21 C 0.458630 22 C -0.191799 23 C 0.353338 24 C 0.064803 25 C 0.384469 26 C -0.008196 27 C 0.024928 28 C 0.053087 29 C 0.059384 30 C 0.047401 31 C 0.250793 APT charges: 1 1 S -0.193353 2 F -0.586912 3 F -0.660007 4 O -0.784597 5 N -0.364092 6 N -0.637914 7 N -0.385363 8 N -0.579315 9 N -0.498358 10 C 0.601267 11 C 0.060115 12 C 0.296829 13 C -0.229548 14 C -0.001576 15 C 0.463487 16 C 0.631007 17 C 0.042448 18 C 0.143946 19 C -0.238604 20 C -0.188526 21 C 0.386470 22 C -0.061921 23 C 0.772179 24 C 0.300247 25 C 0.305207 26 C -0.183388 27 C -0.203676 28 C 0.038291 29 C 0.071372 30 C -0.083704 31 C 0.370716 32 H -0.000169 33 H -0.007829 34 H 0.054681 35 H 0.046356 36 H -0.006798 37 H -0.011059 38 H 0.432765 39 H 0.105732 40 H 0.108975 41 H 0.076143 42 H 0.114790 43 H 0.120150 44 H 0.077428 45 H 0.056007 46 H 0.105227 47 H 0.062444 48 H 0.062428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.193353 2 F -0.586912 3 F -0.660007 4 O -0.351832 5 N -0.364092 6 N -0.637914 7 N -0.385363 8 N -0.579315 9 N -0.498358 10 C 0.601267 11 C 0.059946 12 C 0.343681 13 C -0.229548 14 C 0.026924 15 C 0.463487 16 C 0.631007 17 C 0.148180 18 C 0.143946 19 C -0.129630 20 C -0.112383 21 C 0.501260 22 C 0.058229 23 C 0.772179 24 C 0.300247 25 C 0.382635 26 C -0.127381 27 C -0.098449 28 C 0.100735 29 C 0.133800 30 C -0.083704 31 C 0.370716 Electronic spatial extent (au): = 17344.2263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3950 Y= -2.7679 Z= 4.3199 Tot= 6.7556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -246.8887 YY= -190.1424 ZZ= -167.4373 XY= -2.2302 XZ= 24.8734 YZ= -6.1151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3992 YY= 11.3471 ZZ= 34.0521 XY= -2.2302 XZ= 24.8734 YZ= -6.1151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -539.7471 YYY= 20.9444 ZZZ= -44.0844 XYY= 10.5523 XXY= -122.3788 XXZ= 204.1154 XZZ= -28.3462 YZZ= 15.0105 YYZ= -38.0110 XYZ= 21.9241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25248.6917 YYYY= -2685.8365 ZZZZ= -1996.7362 XXXY= -325.1036 XXXZ= 1599.8559 YYYX= 459.6659 YYYZ= 32.0346 ZZZX= 74.0544 ZZZY= 120.3964 XXYY= -3829.3740 XXZZ= -3436.1069 YYZZ= -792.7751 XXYZ= 24.4604 YYXZ= 65.1762 ZZXY= 22.0763 N-N= 3.109222992081D+03 E-N=-1.041856933061D+04 KE= 1.782452207449D+03 Exact polarizability: 437.658 27.025 199.405 -26.041 -45.706 311.753 Approx polarizability: 431.440 29.000 220.945 -34.197 -57.425 384.565 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0927 -3.5578 -1.9038 -0.0008 -0.0008 0.0011 Low frequencies --- 11.1337 22.1010 24.9612 Diagonal vibrational polarizability: 52.4873121 169.9875811 56.3549679 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.0917 22.0712 24.9513 Red. masses -- 9.1376 8.0736 3.8763 Frc consts -- 0.0007 0.0023 0.0014 IR Inten -- 0.4692 0.3848 0.0373 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.03 -0.03 0.03 -0.10 -0.01 -0.01 -0.01 2 9 0.05 0.07 0.04 0.11 -0.04 0.01 0.01 -0.05 -0.01 3 9 -0.07 0.09 0.16 -0.08 -0.05 0.22 -0.01 0.06 0.01 4 8 -0.01 -0.12 -0.09 -0.08 0.05 -0.12 0.00 -0.01 -0.00 5 7 0.12 -0.00 -0.11 -0.02 0.02 -0.05 0.02 -0.02 0.01 6 7 -0.03 -0.05 -0.01 0.03 0.06 -0.08 -0.00 -0.03 -0.01 7 7 0.12 -0.05 -0.14 -0.10 0.02 -0.07 0.03 -0.01 0.02 8 7 0.18 0.07 -0.11 -0.06 -0.03 0.02 0.03 -0.01 0.02 9 7 -0.08 0.25 0.10 0.17 -0.12 0.19 -0.02 0.03 -0.00 10 6 0.01 -0.06 -0.05 -0.02 0.03 -0.09 0.00 -0.02 -0.00 11 6 -0.03 -0.07 -0.02 0.02 0.04 -0.13 -0.00 -0.03 -0.02 12 6 0.08 -0.03 -0.09 0.02 0.03 -0.10 0.01 -0.03 0.00 13 6 -0.01 -0.02 0.00 -0.04 0.01 -0.01 0.00 -0.01 -0.00 14 6 -0.05 -0.09 -0.01 0.05 0.08 -0.16 0.00 -0.01 -0.03 15 6 -0.02 -0.09 -0.02 0.01 0.05 -0.11 -0.00 -0.03 -0.01 16 6 0.01 0.04 0.05 0.03 -0.03 0.04 0.00 -0.02 -0.01 17 6 -0.05 -0.05 0.01 -0.12 0.02 0.02 -0.00 0.03 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.04 -0.05 -0.01 -0.00 0.00 19 6 -0.01 0.08 0.10 0.02 -0.05 0.12 -0.00 0.01 -0.00 20 6 -0.07 -0.01 0.07 -0.14 0.00 0.10 -0.01 0.05 0.01 21 6 0.16 0.06 -0.09 -0.00 -0.01 -0.00 0.02 -0.02 0.01 22 6 -0.03 -0.13 -0.01 -0.03 0.03 -0.06 -0.02 0.00 0.00 23 6 -0.05 0.05 0.11 -0.07 -0.03 0.15 -0.01 0.04 0.00 24 6 -0.04 -0.01 0.02 0.03 0.02 -0.00 -0.01 0.01 0.00 25 6 0.16 -0.00 -0.14 -0.12 -0.01 -0.02 0.04 -0.00 0.03 26 6 -0.04 -0.03 0.01 0.00 0.01 0.05 -0.04 0.23 0.08 27 6 -0.05 0.07 0.04 0.10 -0.00 -0.01 0.02 -0.21 -0.07 28 6 -0.04 0.04 0.03 0.03 -0.03 0.10 -0.04 0.24 0.07 29 6 -0.06 0.14 0.06 0.13 -0.03 0.04 0.02 -0.21 -0.07 30 6 -0.06 0.12 0.06 0.10 -0.05 0.09 -0.01 0.01 -0.00 31 6 -0.07 0.19 0.08 0.13 -0.09 0.14 -0.01 0.02 -0.00 32 1 -0.04 -0.04 -0.02 0.03 -0.00 -0.15 -0.00 -0.03 -0.02 33 1 0.09 -0.07 -0.13 0.01 0.06 -0.14 0.01 -0.04 0.01 34 1 0.09 0.02 -0.07 0.07 0.03 -0.08 0.00 -0.03 -0.00 35 1 -0.02 -0.13 -0.00 0.07 0.11 -0.13 0.01 -0.01 -0.02 36 1 -0.05 -0.06 -0.02 0.06 0.10 -0.19 0.00 0.00 -0.04 37 1 -0.09 -0.10 0.02 0.04 0.07 -0.19 -0.01 -0.02 -0.04 38 1 0.02 -0.12 -0.11 -0.11 0.05 -0.11 0.02 -0.01 0.01 39 1 -0.07 -0.10 -0.02 -0.17 0.05 -0.02 -0.01 0.04 0.00 40 1 0.01 0.13 0.13 0.07 -0.08 0.16 0.00 -0.00 -0.00 41 1 -0.10 -0.04 0.07 -0.20 0.01 0.12 -0.01 0.08 0.01 42 1 0.16 0.11 -0.07 0.05 -0.02 0.02 0.01 -0.02 0.00 43 1 -0.03 -0.16 -0.01 -0.05 0.02 -0.04 -0.02 0.00 0.01 44 1 0.17 -0.02 -0.16 -0.18 -0.01 -0.01 0.05 0.01 0.03 45 1 -0.03 -0.09 -0.01 -0.05 0.02 0.05 -0.05 0.42 0.14 46 1 -0.05 0.08 0.05 0.13 0.01 -0.05 0.04 -0.38 -0.12 47 1 -0.04 0.03 0.03 0.01 -0.04 0.14 -0.06 0.42 0.13 48 1 -0.07 0.20 0.09 0.18 -0.05 0.04 0.04 -0.38 -0.13 4 5 6 A A A Frequencies -- 33.7858 37.9512 50.3381 Red. masses -- 8.4407 7.0694 8.3429 Frc consts -- 0.0057 0.0060 0.0125 IR Inten -- 0.6563 0.8092 0.4328 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.06 0.04 0.04 -0.04 0.00 -0.07 0.27 0.02 2 9 0.05 -0.26 -0.02 -0.01 0.24 0.02 -0.01 -0.04 -0.03 3 9 -0.04 0.29 0.06 0.01 0.18 -0.00 -0.04 0.12 -0.01 4 8 0.03 -0.04 0.04 0.04 -0.03 -0.03 0.00 -0.11 -0.04 5 7 -0.03 -0.05 -0.03 -0.03 -0.04 0.00 0.03 -0.10 0.01 6 7 0.02 -0.03 0.02 0.02 -0.01 0.00 0.01 -0.15 -0.05 7 7 0.04 -0.04 -0.01 -0.20 -0.10 -0.07 -0.03 -0.11 -0.01 8 7 -0.14 -0.16 -0.22 -0.16 -0.18 0.07 0.17 0.04 0.21 9 7 -0.00 0.01 -0.03 0.01 0.05 0.01 0.01 0.05 0.06 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.10 -0.04 11 6 0.03 -0.04 0.04 0.02 -0.01 0.01 0.00 -0.11 -0.04 12 6 -0.03 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.03 13 6 0.01 -0.04 0.02 0.04 0.00 -0.02 -0.00 -0.08 -0.04 14 6 0.04 -0.04 0.03 0.01 -0.04 0.04 0.02 -0.10 -0.04 15 6 0.03 -0.01 0.03 0.03 -0.01 0.01 -0.01 -0.06 -0.03 16 6 0.02 -0.11 0.00 0.01 0.14 0.00 -0.01 -0.03 -0.03 17 6 -0.01 0.14 0.05 0.06 -0.10 -0.04 0.00 -0.09 -0.04 18 6 0.02 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.04 -0.03 19 6 0.01 -0.01 0.01 -0.01 0.21 0.01 -0.03 0.04 -0.02 20 6 -0.03 0.25 0.06 0.05 -0.05 -0.03 -0.01 -0.03 -0.03 21 6 -0.14 -0.12 -0.16 -0.01 -0.10 0.08 0.15 -0.00 0.15 22 6 0.02 0.07 0.03 0.04 -0.05 -0.00 -0.07 0.28 0.01 23 6 -0.02 0.18 0.04 0.02 0.11 -0.01 -0.02 0.04 -0.02 24 6 0.02 0.01 0.01 0.03 -0.03 -0.00 -0.02 -0.00 -0.03 25 6 -0.02 -0.11 -0.13 -0.27 -0.18 -0.02 0.05 -0.02 0.11 26 6 0.03 -0.04 -0.02 0.03 0.00 0.00 -0.02 -0.06 -0.03 27 6 0.00 0.06 0.03 0.03 -0.04 -0.01 -0.01 0.04 -0.02 28 6 0.03 -0.04 -0.03 0.02 0.02 0.01 -0.01 -0.05 -0.01 29 6 -0.00 0.06 0.02 0.02 -0.03 -0.01 0.00 0.04 0.00 30 6 0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 31 6 0.00 0.01 -0.02 0.02 0.03 0.01 0.00 0.03 0.03 32 1 0.04 -0.05 0.04 0.01 0.02 0.02 0.00 -0.11 -0.04 33 1 -0.04 -0.03 0.07 0.05 0.06 -0.11 0.03 -0.12 -0.05 34 1 -0.08 -0.03 0.01 0.15 0.01 -0.00 0.04 -0.12 -0.03 35 1 0.04 -0.03 0.04 0.01 -0.06 0.02 0.02 -0.10 -0.03 36 1 0.04 -0.03 0.03 0.01 -0.05 0.05 0.02 -0.10 -0.05 37 1 0.03 -0.04 0.03 0.00 -0.03 0.06 0.01 -0.10 -0.04 38 1 0.06 -0.03 0.06 -0.03 -0.06 -0.08 -0.02 -0.11 -0.05 39 1 -0.02 0.21 0.06 0.08 -0.20 -0.05 0.01 -0.13 -0.04 40 1 0.02 -0.07 -0.00 -0.03 0.33 0.03 -0.04 0.08 -0.01 41 1 -0.06 0.40 0.09 0.07 -0.12 -0.05 -0.01 -0.02 -0.03 42 1 -0.21 -0.14 -0.20 0.11 -0.07 0.14 0.22 0.02 0.19 43 1 0.02 0.11 0.03 0.04 -0.07 -0.01 -0.10 0.48 0.03 44 1 0.01 -0.12 -0.15 -0.41 -0.24 -0.06 0.03 -0.01 0.13 45 1 0.04 -0.09 -0.03 0.03 0.02 0.01 -0.03 -0.12 -0.05 46 1 -0.01 0.10 0.05 0.03 -0.06 -0.01 -0.00 0.07 -0.02 47 1 0.04 -0.08 -0.05 0.02 0.04 0.01 -0.02 -0.10 -0.02 48 1 -0.02 0.10 0.03 0.02 -0.04 -0.01 0.01 0.09 0.02 7 8 9 A A A Frequencies -- 54.8774 68.6432 72.5450 Red. masses -- 9.1856 6.1215 7.5945 Frc consts -- 0.0163 0.0170 0.0235 IR Inten -- 1.0069 0.8189 0.1371 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.13 -0.00 0.02 0.01 -0.04 0.13 -0.08 -0.01 2 9 -0.03 0.03 0.03 -0.09 0.14 0.05 -0.14 -0.11 0.00 3 9 0.01 -0.08 -0.01 -0.04 0.04 0.00 -0.08 0.11 -0.07 4 8 -0.01 0.05 0.06 -0.04 -0.02 0.02 -0.07 -0.05 0.05 5 7 -0.03 0.05 0.02 0.02 -0.05 0.05 -0.10 -0.01 -0.03 6 7 0.02 -0.14 -0.07 -0.01 0.01 -0.05 -0.00 0.10 -0.02 7 7 0.02 0.06 0.04 0.21 0.10 0.18 -0.11 -0.08 -0.08 8 7 -0.08 0.00 -0.09 -0.05 -0.13 -0.10 0.08 0.19 0.04 9 7 0.02 0.39 0.21 0.10 -0.09 0.07 0.17 -0.04 0.12 10 6 -0.02 0.05 0.05 -0.03 -0.04 0.02 -0.07 -0.05 0.05 11 6 -0.03 0.04 0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.10 12 6 -0.04 0.05 0.05 -0.01 -0.07 0.04 -0.13 -0.02 0.03 13 6 -0.02 0.04 0.04 -0.03 -0.04 0.02 -0.06 -0.09 0.02 14 6 -0.11 0.02 0.05 -0.02 -0.03 -0.02 -0.06 -0.08 0.17 15 6 0.00 0.01 -0.02 0.01 -0.02 -0.04 0.03 0.05 0.02 16 6 -0.02 0.02 0.03 -0.06 0.06 0.03 -0.10 -0.07 -0.00 17 6 -0.01 0.04 0.04 -0.00 -0.14 0.00 -0.03 -0.07 0.01 18 6 0.04 -0.16 -0.09 -0.01 0.05 -0.06 0.04 0.04 -0.07 19 6 -0.01 -0.02 0.01 -0.06 0.10 0.03 -0.10 -0.01 -0.04 20 6 -0.00 0.01 0.02 -0.00 -0.12 -0.01 -0.03 -0.02 -0.02 21 6 -0.09 0.01 -0.06 -0.14 -0.18 -0.12 0.01 0.16 0.05 22 6 0.04 -0.03 -0.07 0.00 0.07 -0.05 0.11 -0.06 -0.07 23 6 -0.00 -0.03 0.01 -0.03 0.00 0.01 -0.07 0.03 -0.04 24 6 0.05 -0.23 -0.11 -0.01 0.07 -0.04 0.04 0.05 -0.07 25 6 -0.00 0.03 -0.03 0.16 0.05 0.09 0.00 0.04 -0.03 26 6 0.04 -0.20 -0.08 -0.02 0.06 -0.02 0.03 0.05 -0.04 27 6 0.08 -0.24 -0.11 0.03 0.07 -0.04 0.09 0.04 -0.07 28 6 0.03 -0.11 -0.03 -0.00 0.04 0.00 0.05 0.04 -0.01 29 6 0.07 -0.15 -0.06 0.04 0.05 -0.02 0.11 0.03 -0.04 30 6 0.05 -0.05 -0.01 0.03 0.03 0.00 0.09 0.03 -0.01 31 6 0.03 0.17 0.10 0.06 -0.03 0.03 0.12 -0.00 0.04 32 1 -0.01 0.07 0.08 0.01 -0.05 0.00 0.05 0.03 0.17 33 1 -0.04 0.05 0.07 -0.01 -0.08 0.04 -0.13 -0.03 0.09 34 1 -0.06 0.06 0.04 -0.01 -0.08 0.03 -0.19 -0.00 0.02 35 1 -0.15 0.01 0.00 -0.06 -0.02 -0.04 -0.14 -0.11 0.08 36 1 -0.13 0.01 0.12 -0.04 -0.06 0.01 -0.08 -0.17 0.25 37 1 -0.08 0.03 0.05 0.01 -0.03 -0.04 0.01 -0.04 0.21 38 1 0.01 0.05 0.06 0.01 0.00 0.08 -0.10 -0.07 0.02 39 1 -0.01 0.06 0.04 0.02 -0.22 -0.00 -0.01 -0.09 0.03 40 1 -0.01 -0.04 0.01 -0.09 0.19 0.04 -0.13 0.02 -0.05 41 1 0.01 0.00 0.02 0.02 -0.20 -0.02 -0.00 0.01 -0.03 42 1 -0.14 -0.00 -0.09 -0.30 -0.31 -0.25 0.04 0.25 0.11 43 1 0.06 0.00 -0.08 0.00 0.10 -0.06 0.15 -0.13 -0.10 44 1 0.03 0.03 -0.03 0.29 0.14 0.16 0.03 0.01 -0.06 45 1 0.02 -0.21 -0.09 -0.04 0.05 -0.02 0.01 0.07 -0.04 46 1 0.09 -0.28 -0.14 0.04 0.09 -0.06 0.10 0.04 -0.10 47 1 0.02 -0.05 0.01 -0.02 0.02 0.02 0.03 0.04 0.02 48 1 0.09 -0.13 -0.05 0.07 0.05 -0.02 0.14 0.02 -0.05 10 11 12 A A A Frequencies -- 93.0867 118.9510 137.1725 Red. masses -- 5.8580 4.2667 7.4264 Frc consts -- 0.0299 0.0356 0.0823 IR Inten -- 2.9514 2.9809 4.9868 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.02 -0.00 0.03 0.02 -0.06 0.06 2 9 -0.02 -0.02 -0.03 0.10 -0.02 -0.07 0.08 -0.04 -0.01 3 9 -0.08 0.12 0.04 -0.00 -0.00 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.06 0.02 -0.08 -0.11 0.04 0.03 0.03 5 7 -0.09 -0.02 -0.05 -0.01 0.02 -0.06 -0.02 -0.00 -0.00 6 7 0.06 0.05 0.07 -0.02 0.04 0.02 -0.08 0.12 0.07 7 7 -0.01 0.08 0.02 -0.00 0.16 0.03 -0.01 -0.00 -0.00 8 7 0.00 0.09 0.03 -0.04 -0.02 0.10 0.00 0.02 -0.01 9 7 -0.10 0.13 -0.15 0.01 0.00 0.04 0.09 0.04 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.00 0.01 11 6 0.07 0.03 -0.04 -0.02 0.02 0.06 0.02 0.00 0.00 12 6 -0.08 -0.01 -0.06 0.04 0.05 -0.13 -0.01 0.01 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.05 -0.03 -0.01 14 6 0.22 0.07 -0.07 -0.10 -0.16 0.20 0.18 0.09 -0.06 15 6 0.04 0.07 0.04 -0.01 0.04 0.04 -0.04 0.03 0.08 16 6 -0.02 -0.04 -0.03 0.05 -0.02 -0.06 0.06 -0.02 -0.00 17 6 -0.03 -0.17 -0.05 -0.02 0.03 -0.06 0.06 -0.08 -0.02 18 6 0.06 -0.02 0.09 -0.01 0.01 0.00 -0.07 0.11 0.02 19 6 -0.04 0.03 0.00 0.05 -0.03 -0.02 0.06 0.01 0.02 20 6 -0.04 -0.13 -0.03 -0.03 0.03 -0.02 0.06 -0.08 -0.01 21 6 -0.09 -0.00 -0.05 -0.03 -0.09 -0.02 -0.01 0.01 -0.00 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 -0.01 0.05 0.02 23 6 -0.05 0.01 0.00 0.00 -0.00 -0.00 0.05 -0.00 0.01 24 6 0.07 -0.06 0.08 -0.01 0.00 -0.01 -0.10 0.06 -0.06 25 6 0.04 0.14 0.07 -0.02 0.13 0.14 0.00 0.01 -0.01 26 6 0.09 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.00 -0.11 27 6 0.03 -0.08 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.08 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.10 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.00 32 1 0.06 -0.04 -0.09 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.01 -0.03 0.04 0.08 -0.20 -0.01 0.02 0.03 34 1 -0.09 -0.02 -0.06 0.12 0.04 -0.10 -0.01 0.01 0.01 35 1 0.26 0.13 0.01 -0.12 -0.29 0.10 0.29 0.15 0.08 36 1 0.26 0.04 -0.16 -0.12 -0.21 0.28 0.25 0.11 -0.21 37 1 0.24 0.08 -0.07 -0.10 -0.12 0.34 0.15 0.07 -0.07 38 1 -0.09 0.02 -0.04 0.07 -0.08 -0.15 0.01 0.02 0.03 39 1 -0.02 -0.23 -0.07 -0.04 0.04 -0.08 0.07 -0.11 -0.02 40 1 -0.04 0.12 0.03 0.07 -0.05 -0.00 0.05 0.04 0.02 41 1 -0.04 -0.16 -0.03 -0.06 0.06 -0.01 0.05 -0.11 -0.01 42 1 -0.14 -0.06 -0.10 -0.04 -0.22 -0.09 -0.01 0.02 -0.00 43 1 0.02 -0.12 0.09 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.12 0.22 0.14 -0.03 0.23 0.24 0.01 0.01 -0.01 45 1 0.12 -0.05 0.05 -0.01 0.00 -0.01 -0.07 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.00 -0.06 47 1 0.09 -0.05 -0.01 -0.01 -0.00 -0.01 -0.08 -0.09 -0.20 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.01 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 145.5691 161.6967 190.2769 Red. masses -- 8.2672 6.2497 6.9308 Frc consts -- 0.1032 0.0963 0.1478 IR Inten -- 4.1109 3.3618 0.2302 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.05 0.06 0.10 -0.02 0.05 -0.00 2 9 -0.13 0.07 0.00 -0.09 0.07 -0.00 -0.06 -0.20 0.01 3 9 -0.06 -0.13 -0.08 -0.06 -0.10 -0.04 -0.04 0.14 -0.06 4 8 -0.08 -0.07 -0.08 -0.05 -0.05 -0.07 -0.11 0.07 -0.07 5 7 0.15 -0.02 0.04 0.03 -0.01 -0.03 0.25 0.15 0.07 6 7 -0.03 0.24 0.07 0.04 -0.13 0.06 -0.01 0.05 0.00 7 7 0.09 -0.05 0.01 0.01 0.02 -0.01 0.10 0.11 0.01 8 7 0.05 -0.14 0.01 0.01 -0.03 0.02 -0.02 -0.15 -0.01 9 7 -0.04 0.22 -0.02 0.12 -0.17 0.12 0.00 -0.05 0.01 10 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 0.00 11 6 0.01 0.00 0.00 0.03 -0.00 0.01 -0.02 0.11 0.02 12 6 0.10 -0.05 -0.03 0.03 -0.01 -0.06 0.15 0.08 -0.02 13 6 -0.08 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.05 14 6 0.09 -0.02 0.04 0.19 0.05 -0.03 -0.06 0.07 0.05 15 6 -0.00 0.09 0.04 0.01 -0.01 0.08 -0.02 0.10 0.01 16 6 -0.10 0.04 -0.01 -0.07 0.03 -0.01 -0.04 -0.07 0.02 17 6 -0.10 0.15 0.03 -0.08 0.11 0.01 0.01 -0.14 0.02 18 6 -0.01 0.20 0.06 0.07 -0.17 0.02 0.01 -0.05 -0.00 19 6 -0.09 -0.01 -0.04 -0.07 -0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.10 0.16 0.01 -0.09 0.13 0.01 0.04 -0.20 -0.03 21 6 0.12 -0.09 0.03 0.03 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.00 0.10 0.04 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.09 0.01 -0.04 -0.08 0.01 -0.02 -0.02 -0.05 -0.03 24 6 0.01 0.10 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.00 25 6 0.03 -0.12 -0.01 -0.00 0.01 0.02 -0.06 -0.08 -0.04 26 6 0.02 -0.01 0.01 0.06 -0.00 -0.04 0.00 -0.02 -0.00 27 6 0.04 0.00 0.01 -0.04 -0.03 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.15 -0.02 0.00 0.13 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.14 -0.03 -0.09 0.10 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.18 -0.03 -0.06 0.16 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.01 0.00 -0.01 -0.05 -0.05 -0.01 0.13 0.04 33 1 0.12 -0.12 -0.09 0.03 -0.02 -0.10 0.19 -0.04 -0.09 34 1 0.13 -0.06 -0.02 0.06 0.00 -0.04 0.17 0.10 0.00 35 1 0.17 -0.05 0.09 0.38 0.05 0.14 -0.15 0.09 -0.03 36 1 0.13 -0.00 -0.05 0.27 0.16 -0.24 -0.09 -0.02 0.14 37 1 0.04 -0.03 0.09 0.06 0.00 -0.00 0.04 0.11 0.04 38 1 -0.02 -0.06 -0.05 -0.02 -0.05 -0.07 -0.11 0.07 -0.05 39 1 -0.11 0.21 0.04 -0.10 0.15 0.01 0.04 -0.20 0.02 40 1 -0.09 -0.07 -0.05 -0.05 -0.04 -0.02 -0.07 -0.03 -0.04 41 1 -0.09 0.22 0.01 -0.09 0.18 0.02 0.08 -0.29 -0.06 42 1 0.16 -0.09 0.05 0.04 -0.07 -0.02 0.28 -0.02 0.09 43 1 0.01 0.03 0.04 0.10 -0.13 0.02 0.02 -0.16 -0.02 44 1 -0.03 -0.15 -0.03 -0.02 0.03 0.04 -0.22 -0.15 -0.09 45 1 0.01 0.03 0.02 0.12 -0.02 -0.05 0.02 -0.03 -0.00 46 1 0.04 0.05 0.01 -0.06 -0.09 0.03 -0.02 -0.05 0.01 47 1 0.05 -0.20 -0.03 0.03 0.19 -0.10 -0.01 0.06 -0.00 48 1 0.08 -0.18 -0.04 -0.15 0.13 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 205.2930 212.5728 229.9034 Red. masses -- 4.8053 4.0665 1.5031 Frc consts -- 0.1193 0.1083 0.0468 IR Inten -- 4.0201 2.7122 0.2082 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.08 0.02 0.04 0.00 0.02 -0.01 2 9 -0.10 -0.04 0.14 0.05 0.00 -0.04 -0.02 0.04 0.04 3 9 0.08 0.03 -0.11 -0.01 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.11 -0.04 0.02 -0.01 0.02 -0.02 -0.01 -0.01 5 7 -0.00 0.05 -0.13 0.01 0.00 0.03 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.11 0.05 -0.02 -0.01 0.04 -0.01 7 7 -0.05 0.15 -0.08 0.02 -0.02 0.02 -0.01 -0.01 -0.02 8 7 -0.04 0.02 0.05 0.00 -0.01 -0.01 0.01 0.00 0.01 9 7 -0.03 0.03 -0.03 -0.11 -0.03 -0.12 -0.04 -0.02 -0.00 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.06 -0.00 -0.03 0.01 0.04 0.02 -0.00 -0.00 12 6 0.06 0.08 -0.08 -0.00 -0.01 0.02 0.01 -0.01 -0.02 13 6 0.01 -0.04 0.14 0.00 0.01 -0.03 0.01 -0.03 0.02 14 6 0.02 0.03 -0.08 0.15 0.03 0.04 0.07 -0.00 0.00 15 6 0.01 -0.10 -0.01 -0.06 0.04 0.06 0.00 0.04 -0.01 16 6 -0.03 -0.04 0.11 0.01 0.01 -0.03 0.00 -0.02 0.03 17 6 0.07 -0.00 0.13 -0.00 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.03 -0.03 -0.05 -0.00 -0.12 -0.01 -0.00 -0.02 19 6 -0.02 -0.03 0.02 0.01 0.01 -0.00 0.01 -0.04 0.01 20 6 0.09 0.03 0.06 -0.01 -0.02 -0.02 0.02 0.05 0.02 21 6 0.01 -0.03 -0.06 0.01 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.01 0.06 -0.03 -0.10 0.01 -0.03 -0.02 23 6 0.06 0.01 0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 24 6 -0.02 0.03 -0.02 -0.07 -0.03 -0.13 -0.01 -0.02 -0.02 25 6 -0.07 0.13 0.04 0.01 -0.03 -0.00 0.01 0.01 0.01 26 6 -0.04 0.01 -0.00 -0.14 -0.05 -0.03 -0.03 -0.02 0.00 27 6 0.01 0.02 -0.02 0.02 -0.01 -0.11 -0.02 -0.02 -0.02 28 6 -0.02 -0.03 0.03 -0.09 -0.01 0.12 -0.03 -0.00 0.02 29 6 0.03 -0.01 0.00 0.07 0.02 0.03 -0.01 0.00 0.01 30 6 0.01 -0.03 0.03 0.00 0.03 0.14 -0.03 0.01 0.03 31 6 0.01 -0.02 0.02 -0.01 0.01 0.12 -0.03 0.00 0.03 32 1 -0.01 -0.09 -0.03 -0.07 -0.01 -0.00 0.03 -0.02 -0.00 33 1 0.05 0.12 -0.14 0.00 -0.02 0.01 0.00 0.01 -0.03 34 1 0.09 0.16 -0.03 0.00 -0.02 0.01 0.02 0.00 -0.01 35 1 0.29 -0.06 0.11 0.45 -0.06 0.26 -0.35 0.26 -0.22 36 1 0.08 0.32 -0.31 0.26 0.21 -0.26 -0.01 -0.45 0.31 37 1 -0.29 -0.10 -0.08 -0.11 -0.05 0.13 0.59 0.18 -0.08 38 1 -0.03 -0.11 -0.10 0.03 -0.01 0.01 -0.01 -0.00 0.00 39 1 0.11 -0.01 0.17 -0.01 -0.01 -0.04 0.02 0.03 0.04 40 1 -0.06 -0.04 -0.02 0.02 0.01 0.00 0.00 -0.05 -0.01 41 1 0.14 0.06 0.05 -0.02 -0.03 -0.01 0.02 0.09 0.03 42 1 0.05 -0.12 -0.09 0.00 0.02 0.02 0.00 -0.04 -0.02 43 1 -0.01 0.15 -0.02 0.12 -0.05 -0.15 0.02 -0.05 -0.03 44 1 -0.12 0.20 0.11 0.01 -0.04 -0.02 0.01 0.03 0.02 45 1 -0.07 0.00 -0.00 -0.24 -0.09 -0.04 -0.05 -0.03 -0.00 46 1 0.02 0.04 -0.04 0.07 -0.00 -0.19 -0.01 -0.02 -0.02 47 1 -0.03 -0.05 0.05 -0.15 -0.02 0.21 -0.03 0.00 0.03 48 1 0.06 -0.01 0.00 0.19 0.05 0.04 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 243.1529 243.9764 280.7617 Red. masses -- 4.2389 5.2222 8.5466 Frc consts -- 0.1477 0.1831 0.3969 IR Inten -- 0.9242 0.4584 0.5010 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.11 0.16 0.05 -0.10 2 9 0.05 -0.18 -0.06 0.01 -0.14 0.06 -0.08 -0.01 -0.01 3 9 -0.01 -0.14 -0.02 0.10 -0.10 -0.06 -0.05 -0.03 0.03 4 8 0.01 -0.02 0.01 -0.03 -0.01 -0.04 0.02 0.12 0.00 5 7 0.02 0.03 -0.02 -0.05 -0.06 -0.00 0.02 0.04 0.03 6 7 -0.01 -0.08 0.02 0.02 0.15 -0.04 0.17 -0.16 -0.12 7 7 -0.01 0.05 -0.02 -0.01 -0.06 0.01 0.01 0.03 0.01 8 7 -0.02 -0.01 0.01 0.02 0.02 -0.00 -0.02 0.00 -0.02 9 7 -0.01 0.02 -0.01 -0.00 -0.04 0.02 -0.21 0.05 0.14 10 6 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.03 -0.02 11 6 -0.01 -0.03 0.01 0.02 0.03 -0.03 0.11 0.03 -0.03 12 6 0.00 0.02 -0.01 -0.02 -0.03 0.00 -0.00 0.01 0.02 13 6 -0.02 0.04 -0.01 0.01 0.01 0.06 0.02 -0.01 -0.01 14 6 -0.02 0.05 -0.06 0.09 -0.11 0.10 0.07 -0.10 0.07 15 6 -0.00 -0.08 0.04 0.00 0.14 -0.07 0.15 -0.03 -0.09 16 6 -0.03 0.11 -0.01 -0.00 0.08 0.08 -0.01 0.00 -0.02 17 6 -0.02 0.00 -0.02 0.05 0.01 0.06 -0.03 -0.00 -0.00 18 6 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.10 -0.07 -0.06 19 6 -0.07 0.30 0.04 -0.02 0.24 0.07 -0.02 0.02 -0.02 20 6 -0.02 -0.03 -0.02 0.07 0.01 0.03 -0.04 0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.03 -0.02 -0.01 0.01 0.04 0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 0.14 -0.03 -0.06 23 6 -0.05 0.10 0.01 0.04 0.10 0.03 -0.05 0.00 -0.01 24 6 -0.01 0.02 -0.02 0.02 -0.05 0.02 0.01 0.09 0.05 25 6 -0.03 0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 -0.02 26 6 -0.02 0.01 -0.00 0.03 -0.03 0.01 -0.06 0.12 0.13 27 6 0.01 0.02 -0.02 -0.02 -0.04 0.02 -0.11 0.13 0.07 28 6 -0.01 -0.01 0.01 0.00 0.02 -0.01 -0.07 -0.04 0.07 29 6 0.02 -0.00 -0.00 -0.04 0.01 0.00 -0.12 -0.03 0.02 30 6 0.01 -0.02 0.01 -0.04 0.04 -0.01 -0.14 -0.21 0.01 31 6 0.01 -0.01 0.01 -0.04 0.03 -0.01 -0.18 -0.20 0.03 32 1 -0.02 -0.07 -0.02 0.06 0.06 0.02 0.14 0.08 0.03 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.04 0.00 -0.01 0.07 34 1 -0.01 0.04 -0.01 -0.04 -0.07 -0.02 -0.05 -0.01 -0.01 35 1 -0.34 0.30 -0.21 0.35 -0.34 0.20 0.17 -0.26 0.06 36 1 -0.09 -0.21 0.19 0.16 0.04 -0.11 0.09 -0.05 0.03 37 1 0.35 0.15 -0.23 -0.19 -0.15 0.31 -0.04 -0.10 0.22 38 1 0.01 -0.03 -0.01 -0.02 -0.01 -0.03 -0.05 0.11 0.03 39 1 -0.02 -0.08 -0.04 0.08 -0.05 0.07 -0.04 0.00 -0.02 40 1 -0.07 0.35 0.06 -0.06 0.27 0.05 -0.00 0.03 -0.00 41 1 0.01 -0.20 -0.04 0.10 -0.10 0.01 -0.03 0.02 -0.01 42 1 0.04 -0.02 -0.01 -0.06 -0.01 -0.01 0.02 0.05 0.02 43 1 0.04 0.14 0.00 -0.06 -0.24 -0.01 0.14 0.05 -0.06 44 1 -0.05 0.04 0.02 0.08 -0.00 0.01 -0.04 -0.02 -0.04 45 1 -0.04 0.01 -0.01 0.05 -0.03 0.01 -0.12 0.20 0.15 46 1 0.02 0.03 -0.03 -0.03 -0.07 0.04 -0.16 0.18 0.16 47 1 -0.02 -0.02 0.03 0.02 0.04 -0.03 -0.03 -0.03 0.01 48 1 0.04 -0.01 -0.00 -0.07 0.01 0.00 -0.08 -0.03 0.02 22 23 24 A A A Frequencies -- 287.5978 294.0311 308.8722 Red. masses -- 6.0432 4.4712 7.8089 Frc consts -- 0.2945 0.2278 0.4389 IR Inten -- 0.2931 0.0928 3.7336 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.06 -0.03 -0.06 -0.09 -0.07 -0.03 0.06 -0.04 2 9 -0.02 -0.00 0.00 -0.06 -0.00 -0.01 -0.22 -0.05 0.01 3 9 -0.01 -0.01 0.00 -0.05 -0.02 0.04 -0.09 -0.03 0.16 4 8 -0.02 0.05 -0.04 0.09 0.04 0.09 0.38 -0.09 0.22 5 7 -0.02 -0.04 -0.02 0.06 0.12 0.04 0.04 -0.04 -0.16 6 7 0.07 0.13 0.01 0.02 -0.06 -0.03 -0.01 0.14 -0.01 7 7 -0.01 -0.04 -0.01 0.01 0.12 0.01 -0.02 0.04 -0.12 8 7 0.02 0.00 0.01 -0.07 0.00 -0.02 0.04 -0.06 0.08 9 7 -0.08 -0.16 0.03 0.04 -0.04 -0.02 -0.01 -0.01 0.01 10 6 0.02 0.01 -0.02 0.02 0.00 0.02 0.08 -0.02 0.05 11 6 0.06 0.02 -0.03 0.02 -0.04 -0.01 -0.00 -0.00 0.04 12 6 0.00 -0.02 -0.01 -0.01 0.04 0.04 0.00 -0.00 0.00 13 6 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.05 0.03 -0.02 14 6 -0.15 0.04 -0.05 0.22 -0.16 0.09 -0.06 0.11 -0.05 15 6 0.08 0.01 -0.03 0.01 -0.06 -0.04 -0.00 0.09 -0.02 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.04 0.15 0.04 -0.02 0.05 0.01 0.00 0.01 -0.01 19 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.00 -0.00 -0.03 0.00 -0.01 -0.03 -0.03 -0.03 21 6 -0.01 -0.03 -0.01 0.03 0.08 0.02 0.08 -0.12 -0.07 22 6 0.05 0.25 0.05 -0.10 0.16 0.02 0.01 -0.12 -0.03 23 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.04 -0.02 -0.03 24 6 0.05 -0.09 0.01 0.00 -0.03 -0.00 0.01 -0.01 0.01 25 6 0.02 -0.01 0.01 -0.07 0.03 -0.02 -0.02 0.05 0.04 26 6 0.04 -0.19 0.00 0.02 -0.07 -0.03 0.01 -0.00 0.01 27 6 -0.03 -0.19 -0.01 0.02 -0.06 -0.02 -0.00 -0.01 0.01 28 6 -0.01 0.00 0.03 0.01 0.01 -0.02 0.00 -0.00 0.00 29 6 -0.09 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 30 6 -0.12 0.16 0.08 0.01 0.08 0.01 -0.01 0.00 0.00 31 6 -0.14 0.14 0.07 0.01 0.07 0.00 -0.01 0.00 0.00 32 1 0.08 0.06 0.01 0.02 -0.05 -0.01 0.03 -0.04 0.05 33 1 -0.01 0.01 0.01 0.01 -0.03 0.09 0.00 -0.04 0.13 34 1 -0.00 -0.04 -0.03 -0.07 0.07 0.03 -0.16 0.06 -0.02 35 1 -0.11 -0.08 -0.08 0.23 -0.17 0.10 -0.06 0.17 -0.01 36 1 -0.20 0.26 -0.01 0.28 -0.40 0.03 -0.08 0.22 -0.05 37 1 -0.35 -0.06 -0.11 0.36 -0.05 0.28 -0.11 0.05 -0.17 38 1 -0.04 0.05 -0.01 0.05 0.03 0.06 0.38 -0.11 0.03 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.02 0.01 -0.02 40 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.03 0.02 -0.04 41 1 -0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.04 -0.05 42 1 -0.02 -0.03 -0.02 0.06 0.09 0.04 0.14 -0.23 -0.10 43 1 0.05 0.31 0.05 -0.15 0.27 0.06 0.02 -0.25 -0.03 44 1 0.04 0.01 0.02 -0.14 -0.01 -0.06 -0.07 0.13 0.13 45 1 0.05 -0.31 -0.04 0.03 -0.12 -0.05 0.01 0.01 0.01 46 1 -0.05 -0.30 0.02 0.03 -0.10 -0.03 -0.01 -0.01 0.02 47 1 0.02 0.03 -0.03 0.01 -0.00 -0.02 0.00 0.01 -0.01 48 1 -0.09 -0.04 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 321.4013 343.4623 369.9868 Red. masses -- 7.2750 7.1898 5.4935 Frc consts -- 0.4428 0.4997 0.4431 IR Inten -- 1.3777 10.1693 3.4623 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 -0.01 -0.01 -0.04 -0.02 2 9 -0.21 -0.06 0.09 0.23 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.01 0.12 -0.02 0.01 -0.19 -0.09 0.09 -0.15 4 8 -0.04 0.38 -0.09 -0.06 0.24 0.25 0.14 -0.00 -0.02 5 7 -0.02 -0.11 -0.11 0.07 -0.04 -0.20 -0.10 -0.11 -0.02 6 7 -0.04 -0.09 0.05 -0.00 0.02 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.08 -0.01 0.05 -0.16 -0.03 -0.13 -0.00 8 7 0.08 -0.03 0.03 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.08 0.10 -0.12 -0.06 -0.05 0.10 0.07 0.10 -0.01 11 6 0.02 0.08 -0.08 -0.00 -0.03 0.02 -0.01 0.08 0.02 12 6 -0.01 -0.06 -0.04 -0.05 -0.05 0.05 0.13 0.08 -0.03 13 6 0.05 0.03 0.01 -0.05 -0.08 -0.00 -0.03 0.22 0.06 14 6 -0.01 -0.09 0.06 -0.00 -0.04 0.03 0.07 0.04 0.07 15 6 -0.04 -0.05 0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.03 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.08 0.12 0.08 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.03 -0.04 -0.09 -0.01 0.08 -0.06 -0.05 0.05 20 6 0.04 -0.01 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.06 21 6 0.03 -0.11 -0.05 0.13 -0.14 -0.09 -0.08 -0.06 -0.02 22 6 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.07 0.00 0.05 -0.09 -0.12 0.03 24 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.01 0.01 -0.02 0.05 0.02 0.07 -0.01 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.11 0.22 -0.11 0.03 -0.06 0.04 -0.03 0.12 0.02 33 1 -0.02 -0.04 0.13 -0.02 -0.16 0.07 0.08 0.27 -0.18 34 1 -0.15 -0.14 -0.12 -0.17 0.15 0.09 0.33 0.03 0.02 35 1 0.01 -0.24 -0.02 0.09 -0.11 0.08 0.05 0.06 0.07 36 1 -0.02 -0.13 0.08 0.02 0.04 -0.04 0.09 -0.08 0.06 37 1 -0.05 -0.06 0.21 -0.12 -0.08 0.07 0.16 0.10 0.14 38 1 -0.18 0.38 0.10 -0.29 0.19 0.26 0.24 0.02 -0.04 39 1 0.04 0.05 0.03 -0.05 -0.02 0.00 -0.13 0.19 0.05 40 1 0.05 0.04 -0.04 -0.07 0.01 0.11 0.00 -0.07 0.11 41 1 0.06 -0.01 -0.04 -0.10 0.05 0.10 -0.01 -0.33 0.04 42 1 0.03 -0.16 -0.08 0.22 -0.27 -0.12 -0.14 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.00 -0.04 -0.01 -0.05 0.14 0.02 44 1 0.06 0.05 0.07 -0.09 0.13 0.12 0.17 0.03 0.06 45 1 -0.07 0.01 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.00 46 1 0.04 0.05 -0.10 -0.00 -0.00 0.01 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 394.7985 408.3474 410.5475 Red. masses -- 6.1454 4.8884 2.9914 Frc consts -- 0.5643 0.4803 0.2971 IR Inten -- 0.9487 4.8552 0.1894 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.08 -0.07 -0.05 -0.05 0.01 0.01 0.01 2 9 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.05 -0.01 -0.20 -0.02 -0.08 -0.04 0.00 0.01 0.00 4 8 0.22 0.06 -0.05 0.04 0.01 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.08 -0.02 -0.03 0.01 0.00 0.01 -0.00 6 7 0.01 0.08 0.07 0.06 -0.09 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.07 0.01 -0.05 0.02 -0.00 0.01 -0.00 8 7 -0.06 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.00 -0.11 0.05 0.04 0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.05 -0.15 0.04 0.15 0.12 -0.01 -0.02 -0.02 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.10 -0.01 0.06 -0.18 -0.03 -0.01 0.02 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.14 -0.00 -0.03 -0.02 15 6 0.02 -0.03 0.01 0.04 0.04 0.01 -0.01 -0.00 -0.00 16 6 0.02 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.11 0.03 0.03 -0.20 -0.02 -0.00 0.03 0.00 18 6 0.02 0.02 0.05 0.01 -0.03 0.02 -0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.04 0.14 -0.05 0.17 0.05 0.01 -0.02 -0.00 21 6 -0.03 0.10 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.00 22 6 0.04 -0.12 0.04 -0.06 0.06 0.03 0.01 -0.02 -0.01 23 6 -0.11 0.02 0.09 -0.06 0.12 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.04 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.05 -0.03 -0.04 -0.05 0.03 -0.19 -0.06 27 6 -0.00 -0.00 -0.07 -0.01 0.06 -0.03 -0.03 0.20 0.08 28 6 -0.03 -0.03 -0.00 -0.03 0.05 0.01 -0.02 0.20 0.07 29 6 0.03 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.19 -0.06 30 6 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.02 -0.02 0.02 -0.00 -0.01 -0.01 32 1 0.02 -0.01 -0.18 0.04 0.21 0.16 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.02 0.04 0.11 -0.15 -0.01 -0.02 0.03 34 1 0.01 -0.10 -0.08 0.19 0.03 0.00 -0.04 -0.01 -0.01 35 1 -0.11 -0.30 -0.26 -0.00 0.26 0.17 -0.00 -0.04 -0.03 36 1 -0.14 -0.09 -0.01 -0.01 0.27 0.12 -0.00 -0.04 -0.02 37 1 -0.15 -0.17 -0.09 -0.03 0.19 0.07 0.00 -0.03 -0.01 38 1 0.22 0.07 -0.02 -0.02 -0.01 -0.08 0.01 0.00 0.01 39 1 -0.09 -0.13 -0.02 0.03 -0.32 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.00 0.17 0.02 -0.02 0.02 -0.00 0.00 0.00 41 1 -0.13 0.10 0.16 -0.06 0.28 0.07 0.00 -0.03 -0.00 42 1 -0.05 0.16 0.07 -0.03 -0.02 0.01 0.01 0.00 0.00 43 1 0.05 -0.22 0.04 -0.11 0.14 0.07 0.02 0.01 -0.01 44 1 -0.03 -0.06 -0.08 0.06 -0.03 0.00 -0.01 0.00 -0.00 45 1 -0.09 -0.01 -0.05 -0.06 -0.10 -0.07 0.07 -0.43 -0.15 46 1 0.02 -0.01 -0.11 -0.00 0.12 -0.03 -0.06 0.40 0.15 47 1 -0.05 -0.07 0.02 -0.06 0.09 0.06 -0.05 0.41 0.13 48 1 0.07 -0.00 -0.03 0.05 -0.07 -0.05 0.05 -0.44 -0.14 31 32 33 A A A Frequencies -- 431.9198 443.5986 472.4961 Red. masses -- 2.8120 4.6373 5.2837 Frc consts -- 0.3091 0.5376 0.6950 IR Inten -- 1.9440 0.3326 0.3276 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 0.00 -0.07 -0.00 -0.03 0.03 0.04 -0.00 2 9 0.01 -0.01 -0.05 0.02 0.02 -0.01 -0.01 -0.01 0.01 3 9 -0.05 -0.03 0.07 0.01 0.03 0.01 0.02 -0.00 -0.02 4 8 -0.07 0.04 0.08 -0.05 -0.08 -0.03 0.01 0.01 -0.02 5 7 -0.04 -0.03 0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 6 7 0.04 0.03 0.03 0.18 -0.06 0.08 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.03 -0.03 0.04 -0.11 -0.03 10 6 0.01 -0.03 0.10 -0.01 -0.01 0.01 -0.00 0.03 -0.02 11 6 0.05 -0.07 -0.01 0.09 0.04 0.02 -0.06 0.01 0.03 12 6 0.18 0.10 0.01 -0.11 -0.06 0.04 -0.01 -0.00 -0.01 13 6 0.01 -0.01 0.04 -0.01 0.03 0.00 -0.01 0.04 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.05 0.04 0.02 0.04 0.04 15 6 0.04 -0.04 -0.01 0.11 0.02 -0.02 -0.03 -0.06 -0.00 16 6 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.04 0.01 17 6 0.03 -0.01 0.02 -0.02 0.12 0.01 0.00 -0.06 -0.02 18 6 0.02 0.02 0.04 0.10 -0.00 0.14 -0.05 0.05 -0.05 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.04 0.01 20 6 0.02 0.02 -0.05 0.02 -0.08 -0.02 -0.01 0.03 0.02 21 6 -0.05 0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.08 0.03 0.01 -0.07 0.14 0.02 -0.11 -0.09 23 6 -0.02 0.02 -0.07 0.03 -0.07 -0.01 -0.00 0.03 0.03 24 6 -0.02 0.05 -0.02 -0.04 0.12 -0.09 -0.03 0.28 0.14 25 6 0.02 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.00 0.00 26 6 -0.03 -0.01 -0.03 -0.09 0.01 -0.09 0.03 0.03 0.05 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.15 0.00 0.02 0.08 28 6 -0.02 -0.02 -0.01 -0.05 -0.06 -0.01 0.05 -0.18 -0.06 29 6 0.02 -0.02 -0.03 0.05 -0.02 -0.09 0.01 -0.19 -0.03 30 6 -0.00 0.02 0.01 -0.01 0.03 0.03 -0.01 0.09 0.02 31 6 0.00 0.03 0.04 0.01 0.05 0.13 -0.05 0.30 0.04 32 1 0.07 -0.10 -0.01 0.15 0.03 0.07 -0.09 0.04 0.02 33 1 0.15 0.29 -0.42 -0.10 -0.18 0.32 -0.01 -0.02 0.04 34 1 0.55 0.23 0.19 -0.38 -0.10 -0.07 -0.05 -0.03 -0.03 35 1 -0.01 -0.10 -0.06 -0.04 0.01 -0.01 0.04 0.10 0.09 36 1 -0.02 -0.03 -0.01 -0.05 0.11 0.10 0.06 -0.03 -0.02 37 1 -0.04 -0.09 -0.05 -0.05 0.02 0.00 0.08 0.06 0.04 38 1 -0.20 0.01 0.07 0.02 -0.06 -0.04 0.01 0.01 -0.03 39 1 0.05 -0.03 0.03 -0.04 0.23 0.03 0.02 -0.16 -0.05 40 1 -0.05 0.00 -0.10 -0.02 0.10 0.01 0.04 -0.13 0.01 41 1 0.10 0.04 -0.07 0.02 -0.11 -0.02 -0.04 0.01 0.02 42 1 -0.08 0.03 -0.01 0.06 -0.04 -0.01 -0.00 -0.02 -0.01 43 1 -0.01 -0.13 0.05 -0.10 -0.09 0.24 0.07 -0.10 -0.13 44 1 0.07 0.02 -0.00 -0.05 0.01 0.02 0.01 -0.00 0.01 45 1 -0.05 -0.04 -0.04 -0.18 -0.06 -0.12 0.09 -0.14 -0.01 46 1 0.01 -0.01 -0.06 0.02 0.00 -0.21 0.01 -0.16 0.04 47 1 -0.02 -0.06 -0.00 -0.07 -0.15 0.01 0.09 -0.43 -0.16 48 1 0.05 -0.06 -0.04 0.16 -0.09 -0.11 0.00 -0.45 -0.11 34 35 36 A A A Frequencies -- 484.3438 521.4060 533.5968 Red. masses -- 3.1523 6.3270 4.7103 Frc consts -- 0.4357 1.0135 0.7902 IR Inten -- 10.4909 4.7933 15.0247 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.22 0.01 0.23 -0.02 -0.03 0.11 3 9 0.01 -0.01 0.00 -0.17 -0.04 0.02 0.17 0.03 0.01 4 8 -0.00 -0.03 0.00 0.07 0.00 -0.03 0.09 0.04 0.13 5 7 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 6 7 0.03 0.01 0.03 -0.01 -0.02 -0.01 0.04 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 -0.02 0.01 10 6 -0.02 0.03 0.01 0.01 0.02 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 -0.00 -0.04 0.00 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.03 -0.01 0.04 -0.05 -0.03 -0.02 0.01 -0.01 -0.15 13 6 -0.05 0.20 0.04 -0.06 -0.04 0.11 -0.17 -0.01 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.04 0.09 -0.00 16 6 -0.05 0.22 0.04 0.01 -0.03 0.20 -0.05 -0.02 0.09 17 6 0.03 -0.17 -0.03 -0.07 -0.05 0.11 -0.10 -0.00 -0.14 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.06 -0.03 0.04 19 6 0.02 -0.15 -0.02 0.03 0.04 -0.19 -0.02 -0.02 0.07 20 6 -0.01 0.09 0.01 -0.02 0.04 -0.24 -0.07 0.01 -0.12 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.01 0.04 -0.00 0.01 -0.01 0.02 0.03 0.05 23 6 -0.01 0.10 0.02 -0.06 0.04 -0.25 0.11 0.02 0.03 24 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.04 0.03 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 -0.00 -0.02 -0.00 0.00 0.01 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.02 0.03 -0.05 28 6 -0.01 0.02 0.01 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.02 0.01 -0.05 30 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 0.00 -0.04 0.02 0.00 0.02 -0.00 -0.03 -0.00 0.07 32 1 0.01 -0.02 -0.04 -0.01 0.05 -0.03 -0.05 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.05 -0.07 0.12 0.04 -0.00 -0.59 34 1 -0.14 -0.02 0.00 -0.15 -0.08 -0.08 0.38 0.08 0.02 35 1 0.01 -0.08 -0.05 -0.00 -0.04 -0.02 0.02 -0.01 0.02 36 1 0.01 -0.08 -0.01 -0.01 -0.02 0.01 0.02 -0.05 -0.07 37 1 0.02 -0.02 0.03 -0.01 0.02 0.04 0.00 0.01 0.03 38 1 -0.17 -0.09 -0.18 0.30 0.07 0.09 0.15 0.06 0.15 39 1 0.11 -0.55 -0.09 0.07 -0.04 0.24 -0.02 0.00 -0.07 40 1 0.09 -0.56 -0.10 -0.19 0.03 -0.39 -0.14 -0.04 -0.05 41 1 0.00 -0.01 -0.01 0.24 0.12 -0.32 -0.25 -0.03 -0.06 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.04 43 1 -0.01 0.01 0.06 0.01 0.03 -0.02 -0.04 0.08 0.10 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.00 0.02 -0.03 -0.02 45 1 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 46 1 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.04 47 1 -0.01 0.04 0.02 -0.00 -0.02 -0.00 0.05 -0.01 -0.04 48 1 0.02 0.05 -0.00 -0.01 -0.02 0.00 0.07 0.00 -0.05 37 38 39 A A A Frequencies -- 540.3419 563.5489 571.4631 Red. masses -- 8.6592 1.2026 6.4732 Frc consts -- 1.4896 0.2250 1.2455 IR Inten -- 11.8231 126.6391 2.9526 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.13 0.00 0.01 -0.01 0.00 -0.02 0.03 2 9 -0.01 -0.01 0.02 0.00 0.00 -0.04 0.00 0.01 -0.02 3 9 0.04 0.01 0.00 0.00 -0.01 0.02 -0.02 -0.01 0.01 4 8 0.02 0.00 0.03 -0.03 0.00 -0.03 0.00 -0.01 -0.00 5 7 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 6 7 0.05 -0.01 0.03 0.00 0.00 0.01 -0.03 0.02 -0.03 7 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 9 7 0.27 0.09 -0.15 -0.00 0.01 -0.00 -0.06 -0.04 -0.13 10 6 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 12 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 0.00 0.01 0.02 13 6 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 14 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 15 6 0.01 0.04 -0.03 -0.00 -0.02 -0.00 -0.02 0.04 -0.00 16 6 -0.02 0.01 0.02 -0.04 0.01 -0.01 -0.00 -0.02 -0.01 17 6 -0.02 0.00 -0.03 0.04 -0.03 0.01 0.02 -0.00 0.02 18 6 -0.07 -0.05 0.11 0.00 0.01 0.01 -0.00 -0.04 -0.04 19 6 -0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.00 -0.02 0.03 0.01 0.02 0.02 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.06 0.00 0.13 0.01 -0.01 0.01 -0.02 0.05 -0.03 23 6 0.03 0.00 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 24 6 -0.24 -0.07 0.10 0.00 0.00 0.00 0.07 -0.10 0.07 25 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 26 6 -0.25 -0.04 0.00 0.00 -0.01 -0.00 0.04 0.03 0.11 27 6 -0.17 -0.08 0.14 0.00 -0.00 -0.00 0.06 0.04 0.09 28 6 -0.25 -0.02 -0.03 -0.00 0.01 -0.00 -0.11 0.01 -0.18 29 6 -0.12 -0.06 0.15 -0.00 0.01 -0.00 -0.06 0.02 -0.21 30 6 0.08 0.03 -0.05 -0.00 0.01 0.00 -0.06 -0.09 -0.17 31 6 0.29 0.05 -0.06 0.01 -0.02 0.01 0.19 0.06 0.48 32 1 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.03 33 1 0.00 -0.00 -0.12 -0.00 0.00 0.01 -0.00 0.01 0.04 34 1 0.07 0.02 0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.00 35 1 -0.01 -0.03 -0.02 0.01 0.02 0.02 0.00 -0.04 -0.03 36 1 -0.01 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.02 -0.01 37 1 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 38 1 -0.00 -0.00 0.01 0.76 0.26 0.56 -0.02 -0.02 -0.04 39 1 -0.01 -0.00 -0.02 0.07 -0.01 0.05 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 -0.04 -0.06 -0.01 -0.01 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.04 0.01 0.02 0.05 0.01 0.01 42 1 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 43 1 0.04 0.03 0.14 -0.00 -0.02 0.01 0.01 0.06 -0.06 44 1 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 45 1 -0.16 -0.04 0.00 0.01 -0.02 -0.01 0.19 0.25 0.19 46 1 -0.12 -0.05 0.07 0.00 -0.02 -0.01 -0.06 0.17 0.29 47 1 -0.36 -0.09 0.14 0.00 -0.00 -0.01 -0.04 0.23 -0.25 48 1 -0.33 -0.08 0.13 -0.00 -0.01 -0.01 -0.24 0.16 -0.17 40 41 42 A A A Frequencies -- 574.7723 588.7902 616.7345 Red. masses -- 4.5846 4.4760 4.2587 Frc consts -- 0.8924 0.9143 0.9544 IR Inten -- 14.4633 17.2552 17.7864 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.02 0.01 -0.04 0.08 -0.02 -0.04 0.07 2 9 0.01 0.01 -0.05 0.03 0.04 -0.11 -0.05 -0.00 0.08 3 9 0.00 -0.01 0.03 0.02 -0.01 0.07 -0.00 -0.01 -0.06 4 8 0.01 -0.02 0.00 0.08 -0.04 0.02 -0.11 -0.09 0.03 5 7 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 -0.01 6 7 0.01 0.01 0.01 0.01 -0.07 -0.05 0.03 -0.01 -0.07 7 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 -0.04 8 7 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.02 9 7 0.05 -0.11 0.00 0.00 0.04 0.01 0.02 0.01 -0.00 10 6 -0.01 0.01 0.01 -0.04 0.05 -0.01 -0.01 0.02 0.09 11 6 0.03 0.03 -0.06 0.03 0.12 -0.14 0.07 0.02 -0.06 12 6 -0.00 0.01 0.01 -0.02 0.02 0.00 0.04 0.08 0.14 13 6 -0.01 -0.01 0.03 -0.06 -0.03 0.07 0.05 0.05 -0.06 14 6 -0.01 -0.03 -0.04 -0.01 -0.04 -0.06 0.00 -0.05 -0.06 15 6 -0.01 0.12 0.00 -0.03 0.22 -0.02 0.01 0.19 -0.02 16 6 -0.05 -0.02 -0.02 -0.14 -0.10 -0.03 0.16 -0.07 -0.02 17 6 0.04 -0.00 0.03 0.09 0.01 0.08 -0.08 -0.01 -0.09 18 6 0.02 -0.09 -0.01 0.01 -0.07 -0.04 0.02 -0.09 -0.04 19 6 -0.05 -0.01 0.01 -0.16 -0.01 0.02 0.15 0.03 -0.02 20 6 0.04 0.00 0.03 0.11 0.01 0.04 -0.10 -0.03 -0.04 21 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 22 6 -0.01 0.07 0.02 -0.01 0.03 -0.03 -0.02 0.03 -0.03 23 6 0.00 0.01 -0.00 0.02 0.02 -0.01 -0.04 0.09 0.04 24 6 -0.01 -0.13 -0.09 -0.02 0.10 0.04 -0.01 0.03 0.02 25 6 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 26 6 -0.04 0.09 -0.02 -0.01 -0.00 0.01 -0.03 0.02 0.02 27 6 -0.05 0.10 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 28 6 0.04 -0.06 0.05 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 29 6 0.03 -0.07 0.07 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 30 6 0.06 -0.23 -0.02 -0.02 0.12 0.03 -0.00 0.04 0.01 31 6 -0.12 0.33 -0.07 0.03 -0.10 -0.03 0.01 -0.01 -0.02 32 1 0.04 0.01 -0.06 0.05 0.07 -0.15 0.14 -0.07 -0.04 33 1 -0.00 0.01 0.02 -0.02 0.00 0.03 0.03 0.11 0.14 34 1 -0.01 0.01 0.01 -0.05 -0.00 -0.01 0.02 0.15 0.16 35 1 -0.02 -0.12 -0.10 -0.01 -0.26 -0.19 -0.02 -0.20 -0.16 36 1 -0.03 -0.02 0.02 -0.04 -0.09 0.03 -0.05 -0.02 0.03 37 1 -0.05 -0.02 0.03 -0.07 0.00 0.15 -0.07 -0.06 0.02 38 1 0.12 0.01 0.04 -0.11 -0.12 -0.27 0.41 0.06 0.31 39 1 0.06 0.00 0.05 0.14 0.01 0.13 -0.13 -0.01 -0.14 40 1 -0.07 0.00 -0.01 -0.27 0.05 -0.05 0.26 0.02 0.08 41 1 0.07 0.01 0.02 0.18 0.02 0.02 -0.17 -0.17 -0.04 42 1 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.10 -0.06 43 1 -0.03 0.11 0.03 -0.00 0.25 -0.05 -0.01 0.24 -0.05 44 1 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.03 0.03 45 1 -0.16 0.42 0.10 0.03 -0.23 -0.07 -0.02 -0.08 -0.02 46 1 -0.05 0.45 0.04 0.02 -0.22 -0.05 0.00 -0.07 -0.02 47 1 -0.04 0.21 0.22 0.02 -0.24 -0.09 -0.02 -0.13 -0.03 48 1 0.05 0.22 0.17 0.00 -0.21 -0.07 -0.01 -0.11 -0.03 43 44 45 A A A Frequencies -- 620.2930 635.2283 645.3124 Red. masses -- 5.5977 5.3579 3.6420 Frc consts -- 1.2690 1.2738 0.8936 IR Inten -- 1.6618 5.2225 11.7322 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.11 -0.06 0.00 0.11 -0.00 -0.01 -0.02 2 9 0.00 -0.06 -0.01 0.01 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.00 0.10 -0.02 0.03 -0.06 -0.03 -0.02 4 8 -0.01 0.03 0.03 0.04 0.00 -0.01 -0.00 0.05 0.03 5 7 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.04 -0.06 -0.03 6 7 0.05 0.03 -0.14 0.06 0.05 -0.12 -0.00 -0.00 0.00 7 7 0.02 0.05 0.04 -0.01 -0.01 -0.00 0.04 0.07 0.06 8 7 -0.03 -0.00 -0.02 0.00 0.00 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.01 -0.01 0.04 0.00 -0.01 -0.00 0.00 0.00 10 6 0.02 -0.12 -0.01 0.02 0.02 -0.00 -0.00 -0.11 -0.04 11 6 0.19 -0.03 0.06 0.14 0.03 0.02 0.02 -0.08 0.06 12 6 -0.01 -0.08 -0.09 0.00 0.01 -0.00 -0.03 -0.11 -0.13 13 6 0.01 -0.06 -0.02 -0.10 0.03 -0.00 0.05 0.01 0.02 14 6 0.00 0.04 0.04 0.02 0.04 0.06 -0.01 0.01 0.01 15 6 0.12 0.09 -0.02 0.17 -0.19 -0.08 -0.02 0.12 0.04 16 6 -0.05 0.31 0.05 -0.08 -0.13 0.01 0.05 0.01 -0.02 17 6 -0.01 -0.02 -0.02 -0.07 0.07 -0.03 0.03 0.11 0.06 18 6 -0.01 -0.02 -0.08 -0.03 0.14 -0.04 0.01 -0.08 -0.02 19 6 0.01 -0.00 0.00 -0.09 -0.08 0.03 0.06 -0.07 -0.04 20 6 -0.02 0.05 0.00 -0.03 -0.08 -0.09 0.07 -0.11 0.04 21 6 0.02 0.05 0.03 -0.01 -0.01 -0.00 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.03 -0.04 -0.08 -0.01 0.02 0.00 23 6 0.05 -0.26 -0.04 0.01 0.25 0.04 -0.08 0.23 0.04 24 6 -0.01 0.00 0.02 -0.00 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.02 26 6 -0.05 -0.01 0.05 -0.05 -0.06 0.06 0.00 0.02 -0.00 27 6 0.00 -0.00 0.03 0.03 -0.03 0.02 -0.01 0.01 0.00 28 6 -0.07 -0.02 0.00 -0.09 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.02 0.00 30 6 -0.00 0.01 -0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 31 6 0.02 0.01 -0.04 0.00 0.04 -0.05 0.00 -0.01 0.00 32 1 0.26 -0.04 0.11 0.18 0.04 0.06 0.03 -0.06 0.09 33 1 -0.00 -0.05 -0.23 0.00 -0.00 0.06 -0.03 -0.09 -0.27 34 1 0.12 -0.04 -0.03 -0.04 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.07 0.02 -0.04 -0.01 -0.00 -0.01 -0.04 0.12 0.05 36 1 -0.10 0.26 0.18 -0.02 0.11 0.14 -0.03 0.14 0.02 37 1 -0.12 -0.07 -0.14 -0.02 0.02 0.02 -0.03 -0.06 -0.17 38 1 0.02 0.06 0.21 0.01 -0.01 -0.07 -0.19 0.02 0.07 39 1 -0.02 0.05 -0.01 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.02 -0.04 0.00 -0.18 -0.25 -0.12 0.18 -0.32 -0.02 41 1 -0.11 0.39 0.07 -0.04 -0.48 -0.13 0.22 -0.47 -0.05 42 1 0.06 0.13 0.08 -0.02 -0.02 -0.02 0.11 0.20 0.14 43 1 0.02 0.11 -0.17 0.10 -0.28 -0.18 -0.05 0.18 0.02 44 1 -0.02 -0.02 -0.03 0.01 -0.00 0.00 -0.03 -0.03 -0.04 45 1 -0.03 -0.05 0.04 -0.05 0.05 0.09 0.00 -0.04 -0.02 46 1 0.00 -0.03 0.03 0.01 0.06 0.06 -0.00 -0.03 -0.02 47 1 -0.07 -0.06 -0.00 -0.11 0.14 0.07 0.02 -0.09 -0.03 48 1 -0.05 -0.04 -0.01 -0.06 0.14 0.03 0.01 -0.08 -0.02 46 47 48 A A A Frequencies -- 659.2880 682.6432 696.9421 Red. masses -- 7.4257 3.5895 4.1688 Frc consts -- 1.9017 0.9855 1.1931 IR Inten -- 0.4944 29.9751 6.7853 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.04 2 9 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.01 -0.00 0.01 0.02 0.03 -0.02 -0.03 -0.03 0.07 5 7 -0.00 -0.00 -0.00 0.16 0.13 0.15 -0.00 0.01 0.00 6 7 0.01 -0.04 0.08 -0.01 0.04 0.01 0.05 -0.16 -0.05 7 7 0.00 0.00 0.00 -0.08 -0.04 -0.04 0.06 0.05 0.04 8 7 -0.00 -0.00 -0.00 0.09 0.16 0.10 0.09 0.07 0.07 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 10 6 -0.01 0.00 -0.00 0.01 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.04 -0.00 -0.01 0.02 -0.06 0.05 -0.04 0.07 -0.06 12 6 -0.01 -0.00 -0.01 0.04 -0.08 -0.02 -0.07 -0.01 -0.08 13 6 0.02 0.01 0.00 0.00 -0.03 -0.00 0.04 0.01 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 15 6 -0.05 0.05 0.04 0.00 0.02 0.03 -0.02 0.09 -0.05 16 6 0.02 -0.00 -0.01 -0.02 0.03 0.01 0.06 0.02 -0.01 17 6 0.02 -0.01 0.01 0.00 0.03 0.01 0.07 0.01 0.01 18 6 0.00 -0.01 0.04 0.02 -0.08 -0.02 -0.05 0.26 0.05 19 6 0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.02 0.02 -0.02 -0.00 0.06 -0.00 0.07 21 6 0.00 0.00 0.00 -0.14 -0.10 -0.13 -0.04 -0.05 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.06 -0.01 23 6 -0.01 -0.01 -0.00 -0.00 0.03 0.00 -0.04 -0.01 0.00 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.06 -0.02 -0.05 -0.06 -0.09 -0.06 26 6 -0.16 -0.11 0.28 -0.01 0.02 0.01 0.02 -0.09 -0.04 27 6 0.36 0.04 0.04 0.00 0.02 0.01 -0.00 -0.08 -0.02 28 6 -0.30 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.06 0.02 29 6 0.20 0.11 -0.25 0.00 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.02 -0.06 -0.00 0.02 0.01 0.01 -0.09 -0.03 31 6 -0.14 0.06 -0.23 -0.00 -0.00 -0.00 0.01 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.02 -0.03 0.06 0.00 0.02 -0.05 33 1 -0.01 -0.00 -0.03 0.08 -0.21 -0.01 -0.05 -0.04 -0.26 34 1 0.01 0.00 0.00 0.03 -0.10 -0.04 0.08 0.04 -0.01 35 1 0.00 -0.01 -0.00 -0.02 0.09 0.04 0.02 -0.09 -0.04 36 1 0.00 -0.04 -0.04 -0.02 0.10 0.02 0.01 -0.08 -0.03 37 1 0.01 -0.00 0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 -0.01 -0.00 -0.00 -0.07 0.02 0.05 0.01 -0.03 0.02 39 1 0.01 -0.00 0.00 0.01 0.02 0.02 0.05 0.01 -0.00 40 1 0.04 0.04 0.02 -0.02 -0.10 -0.03 0.17 0.01 0.07 41 1 0.03 0.03 0.02 0.03 -0.06 -0.01 0.11 0.01 0.05 42 1 0.01 0.01 0.01 -0.47 -0.39 -0.40 -0.13 -0.17 -0.12 43 1 -0.07 0.01 0.13 -0.04 0.16 0.02 0.10 -0.41 -0.06 44 1 -0.00 -0.00 -0.00 -0.16 -0.15 -0.17 -0.21 -0.25 -0.20 45 1 -0.08 -0.10 0.28 -0.00 -0.02 -0.01 0.00 0.04 0.01 46 1 0.34 0.02 0.08 0.00 -0.01 -0.01 -0.02 0.01 0.01 47 1 -0.27 -0.01 -0.06 0.01 -0.08 -0.03 -0.03 0.28 0.10 48 1 0.14 0.11 -0.25 0.01 -0.08 -0.03 -0.06 0.26 0.10 49 50 51 A A A Frequencies -- 705.5020 723.8749 731.8429 Red. masses -- 4.4066 5.5986 4.4724 Frc consts -- 1.2923 1.7285 1.4113 IR Inten -- 19.1504 9.0908 6.8439 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 0.00 -0.09 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 0.03 0.00 3 9 0.03 0.01 0.01 0.11 0.02 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 -0.01 0.02 0.02 -0.08 0.02 0.04 -0.04 5 7 -0.13 -0.10 -0.11 -0.03 -0.05 -0.04 0.00 -0.05 -0.01 6 7 -0.02 0.09 0.02 -0.07 -0.17 0.06 0.03 -0.03 -0.04 7 7 0.18 0.16 0.13 0.02 0.05 0.02 -0.02 0.04 0.02 8 7 0.13 0.09 0.11 0.00 0.03 0.01 -0.03 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.03 0.03 0.15 -0.04 0.03 0.03 -0.04 -0.02 11 6 0.01 0.00 0.00 0.12 -0.06 0.04 0.01 -0.13 0.09 12 6 -0.04 0.08 0.02 0.10 0.04 0.15 0.08 -0.12 -0.00 13 6 -0.02 0.04 0.01 0.00 -0.14 0.01 -0.06 0.31 0.06 14 6 0.00 -0.00 -0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.09 0.20 0.19 0.02 0.12 0.02 16 6 -0.01 -0.03 -0.00 -0.08 0.10 0.02 0.03 -0.25 -0.04 17 6 -0.03 -0.02 -0.01 -0.14 0.01 0.04 0.00 -0.09 -0.01 18 6 0.02 -0.12 -0.02 -0.08 0.12 -0.00 0.01 0.03 -0.00 19 6 -0.02 0.01 0.01 -0.05 -0.05 -0.00 -0.03 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.05 -0.10 -0.03 0.12 0.01 21 6 -0.01 -0.05 -0.00 0.00 0.01 -0.01 -0.00 0.04 -0.02 22 6 -0.00 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.03 -0.02 23 6 0.02 -0.02 -0.00 0.04 0.06 0.00 0.03 -0.11 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.06 0.03 0.00 0.06 0.01 25 6 -0.13 -0.18 -0.12 -0.04 -0.01 -0.02 -0.04 0.03 -0.01 26 6 -0.01 0.04 0.02 0.04 -0.05 -0.04 0.00 -0.04 -0.00 27 6 -0.00 0.04 0.01 0.03 -0.06 0.00 -0.01 -0.04 -0.02 28 6 -0.00 -0.03 -0.01 0.03 0.06 -0.00 -0.01 0.03 0.02 29 6 0.01 -0.03 -0.01 0.01 0.05 0.02 -0.02 0.03 0.01 30 6 -0.01 0.05 0.02 0.02 -0.07 -0.03 0.00 -0.06 -0.02 31 6 -0.00 -0.01 -0.01 -0.02 0.01 0.03 0.01 0.02 0.00 32 1 -0.01 0.01 -0.01 0.02 -0.05 -0.04 0.05 -0.08 0.15 33 1 -0.08 0.22 0.09 0.05 0.15 0.37 0.06 -0.10 0.10 34 1 -0.06 0.08 0.01 -0.08 0.02 0.08 -0.00 -0.18 -0.06 35 1 0.01 -0.01 -0.00 -0.11 -0.05 -0.14 -0.03 0.19 0.11 36 1 0.01 -0.02 -0.00 -0.12 0.20 0.17 -0.01 0.14 -0.01 37 1 0.02 0.01 0.02 -0.11 -0.14 -0.21 0.01 -0.11 -0.27 38 1 -0.03 -0.02 -0.08 -0.01 0.03 0.03 -0.08 0.04 0.04 39 1 -0.03 -0.05 -0.01 -0.16 0.12 0.06 0.07 -0.40 -0.06 40 1 -0.06 0.06 -0.01 -0.13 -0.21 -0.13 -0.12 0.41 0.06 41 1 -0.06 0.02 -0.02 -0.15 -0.02 -0.07 -0.01 -0.05 -0.02 42 1 -0.00 -0.11 -0.04 0.02 0.03 0.00 -0.02 0.08 -0.00 43 1 -0.03 0.16 0.02 -0.03 -0.03 0.00 -0.03 0.17 0.00 44 1 -0.42 -0.48 -0.37 -0.08 -0.05 -0.06 -0.03 0.01 -0.04 45 1 -0.01 -0.01 -0.00 0.07 -0.03 -0.03 -0.01 -0.08 -0.02 46 1 0.00 0.01 -0.00 0.03 -0.05 -0.00 -0.01 -0.07 -0.01 47 1 0.01 -0.14 -0.04 0.02 0.19 0.03 -0.02 0.09 0.04 48 1 0.03 -0.13 -0.05 -0.02 0.18 0.06 -0.03 0.11 0.04 52 53 54 A A A Frequencies -- 746.5544 760.9709 781.6083 Red. masses -- 2.3434 7.0746 4.6415 Frc consts -- 0.7695 2.4137 1.6707 IR Inten -- 16.5116 1.5288 12.5895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.00 0.03 -0.04 -0.02 0.02 2 9 0.00 -0.00 0.01 -0.04 0.03 -0.21 0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.05 -0.06 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.02 0.07 0.00 6 7 -0.00 0.07 0.00 0.02 0.03 -0.02 0.06 -0.03 0.01 7 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.05 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.06 0.01 9 7 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.11 0.04 -0.05 10 6 -0.01 0.02 0.00 -0.04 0.00 -0.02 0.00 0.03 -0.01 11 6 -0.03 0.00 -0.00 -0.07 0.05 -0.04 -0.10 -0.14 0.11 12 6 -0.02 0.03 -0.00 -0.03 -0.07 -0.08 -0.11 0.18 -0.03 13 6 0.01 -0.04 -0.01 0.03 -0.01 0.17 0.01 -0.04 0.00 14 6 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.08 -0.04 15 6 0.01 -0.05 -0.03 0.00 -0.04 -0.08 -0.00 0.09 0.00 16 6 -0.01 0.03 0.01 0.08 0.01 -0.05 -0.01 0.02 0.00 17 6 0.01 0.01 -0.01 -0.31 -0.14 0.39 -0.02 -0.01 0.03 18 6 0.03 -0.09 -0.01 0.02 -0.02 0.01 0.10 0.09 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.06 -0.13 -0.01 -0.00 -0.01 20 6 0.01 -0.01 0.00 -0.15 -0.03 -0.00 0.00 -0.02 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.04 22 6 0.02 -0.07 -0.01 0.00 0.00 0.02 0.05 -0.03 -0.05 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.01 -0.00 24 6 -0.02 0.16 0.05 0.00 0.01 0.00 0.12 -0.02 -0.07 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.05 -0.04 0.02 26 6 0.01 -0.06 -0.01 -0.01 -0.00 0.00 0.01 -0.04 0.17 27 6 0.01 -0.08 -0.03 -0.00 -0.00 -0.01 -0.14 0.03 -0.10 28 6 -0.01 0.08 0.03 -0.01 0.00 0.01 0.00 -0.07 0.12 29 6 -0.02 0.09 0.02 -0.00 0.01 -0.00 -0.10 -0.01 -0.09 30 6 0.02 -0.17 -0.06 0.00 -0.01 -0.00 -0.07 0.03 0.04 31 6 -0.00 0.05 0.01 0.00 0.01 -0.00 0.08 0.01 -0.04 32 1 -0.03 0.02 0.01 -0.04 0.04 -0.02 -0.07 -0.05 0.19 33 1 -0.02 0.03 -0.01 -0.01 -0.13 -0.16 -0.12 0.20 0.06 34 1 -0.02 0.04 -0.00 0.04 -0.08 -0.07 -0.16 0.19 -0.04 35 1 0.03 0.03 0.04 0.05 0.00 0.05 0.03 0.25 0.19 36 1 0.03 -0.05 -0.06 0.05 -0.12 -0.09 0.07 -0.04 -0.26 37 1 0.03 0.03 0.03 0.05 0.09 0.15 0.10 -0.12 -0.30 38 1 0.00 -0.00 -0.03 0.07 0.00 0.05 -0.05 0.03 -0.07 39 1 0.00 0.06 -0.00 -0.29 -0.12 0.42 -0.03 0.07 0.05 40 1 0.01 -0.05 -0.00 0.26 0.07 -0.07 -0.01 -0.04 -0.02 41 1 0.00 0.02 0.01 0.09 0.04 -0.07 0.01 0.06 0.01 42 1 0.01 -0.02 0.01 -0.03 0.01 -0.01 0.03 -0.11 0.02 43 1 -0.14 0.76 0.09 0.00 0.03 0.02 -0.03 0.16 0.01 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.05 -0.02 0.04 45 1 0.02 -0.32 -0.10 -0.01 -0.03 -0.01 -0.19 0.03 0.20 46 1 0.03 -0.26 -0.08 0.00 -0.02 -0.02 -0.26 0.06 0.10 47 1 -0.02 0.14 0.05 -0.01 -0.00 0.01 0.05 -0.02 0.05 48 1 -0.03 0.19 0.06 0.00 0.01 -0.00 -0.01 0.02 -0.07 55 56 57 A A A Frequencies -- 786.6589 787.8416 795.7805 Red. masses -- 4.8606 3.8961 1.7610 Frc consts -- 1.7722 1.4248 0.6571 IR Inten -- 10.0965 11.8207 44.7346 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.03 -0.03 0.01 -0.07 0.00 0.01 0.00 2 9 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.03 0.00 -0.03 -0.04 0.07 -0.01 -0.01 0.01 5 7 0.01 -0.13 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.00 6 7 0.03 0.00 0.03 -0.08 -0.02 0.15 -0.00 -0.02 -0.00 7 7 -0.02 0.09 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.00 8 7 -0.06 0.09 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 9 7 0.08 0.02 -0.04 0.06 0.02 -0.03 -0.01 0.00 0.01 10 6 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.00 -0.00 0.00 11 6 -0.14 0.09 -0.09 0.18 0.10 -0.07 0.01 0.03 -0.02 12 6 0.22 -0.21 0.16 -0.06 -0.02 -0.08 0.02 -0.03 0.01 13 6 0.01 -0.07 -0.02 -0.02 0.07 0.01 -0.00 0.00 -0.00 14 6 -0.04 0.06 0.03 0.04 0.04 0.00 0.00 0.02 0.01 15 6 -0.04 -0.01 -0.07 -0.02 -0.11 0.20 -0.00 -0.01 -0.00 16 6 -0.01 0.04 0.01 0.02 -0.04 -0.01 0.00 0.00 -0.00 17 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.09 0.01 -0.01 0.02 0.01 -0.08 -0.03 0.12 0.02 19 6 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 20 6 0.01 -0.03 -0.02 -0.00 0.03 0.01 0.00 0.00 0.00 21 6 0.01 0.05 -0.07 -0.00 -0.00 0.01 0.00 0.01 -0.01 22 6 0.03 0.03 -0.02 0.02 0.01 -0.10 0.04 -0.15 -0.02 23 6 -0.01 0.03 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 0.09 0.03 -0.04 0.07 0.03 -0.03 0.00 -0.09 -0.03 25 6 -0.09 0.06 -0.02 0.01 -0.00 0.00 -0.01 0.01 -0.00 26 6 0.01 -0.04 0.13 0.03 -0.03 0.11 0.00 0.02 -0.01 27 6 -0.10 0.01 -0.09 -0.08 0.01 -0.05 0.01 0.01 0.02 28 6 0.00 -0.03 0.10 0.02 -0.01 0.08 0.01 -0.04 -0.03 29 6 -0.08 0.02 -0.07 -0.06 0.02 -0.05 0.01 -0.05 -0.00 30 6 -0.05 -0.02 0.02 -0.04 -0.03 0.01 -0.01 0.08 0.02 31 6 0.06 0.02 -0.03 0.05 0.02 -0.01 -0.00 -0.03 -0.00 32 1 -0.16 0.15 -0.07 0.08 -0.07 -0.26 0.00 0.02 -0.03 33 1 0.21 -0.19 0.17 -0.04 -0.07 -0.20 0.02 -0.04 -0.01 34 1 0.17 -0.24 0.13 0.04 -0.01 -0.05 0.03 -0.03 0.01 35 1 0.08 0.03 0.11 -0.09 -0.35 -0.33 0.00 -0.04 -0.02 36 1 0.08 -0.18 -0.14 -0.15 0.13 0.39 -0.00 -0.01 0.03 37 1 0.08 0.18 0.26 -0.17 0.01 0.18 -0.01 0.04 0.08 38 1 0.00 -0.02 0.01 0.07 -0.02 0.05 0.01 -0.01 0.01 39 1 -0.03 0.17 -0.02 0.04 -0.17 -0.02 0.00 0.00 -0.00 40 1 -0.01 -0.07 -0.01 0.04 0.08 0.03 0.01 0.00 0.00 41 1 -0.05 0.12 0.02 0.03 -0.13 -0.02 -0.00 -0.00 0.00 42 1 -0.00 0.18 -0.01 -0.02 -0.03 -0.01 -0.00 0.02 -0.00 43 1 0.02 -0.13 0.00 -0.04 0.05 -0.05 -0.17 0.86 0.11 44 1 -0.10 0.02 -0.07 0.02 0.01 0.01 -0.01 0.00 -0.01 45 1 -0.13 -0.09 0.12 -0.06 -0.11 0.09 -0.02 0.23 0.07 46 1 -0.19 -0.07 0.03 -0.15 -0.10 0.05 -0.01 0.26 0.08 47 1 0.05 -0.01 0.04 0.07 -0.01 0.01 -0.00 0.03 -0.00 48 1 0.01 0.02 -0.07 -0.01 0.00 -0.06 -0.01 0.05 0.03 58 59 60 A A A Frequencies -- 851.7021 860.5341 863.1793 Red. masses -- 1.4096 1.4324 1.4222 Frc consts -- 0.6025 0.6250 0.6243 IR Inten -- 5.7855 61.7401 17.8668 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 16 6 0.01 -0.04 -0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 17 6 0.02 -0.08 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 -0.01 19 6 -0.01 0.07 0.01 0.03 -0.14 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.11 -0.01 0.01 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.03 0.01 -0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 36 1 -0.02 0.04 0.04 -0.01 0.01 0.02 -0.00 0.01 0.01 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 38 1 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 39 1 -0.09 0.45 0.07 -0.02 0.09 0.02 -0.00 0.01 0.00 40 1 0.08 -0.40 -0.07 -0.16 0.87 0.15 -0.01 0.03 0.01 41 1 -0.13 0.72 0.13 -0.07 0.37 0.07 -0.01 0.03 0.01 42 1 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.07 0.01 0.02 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.09 0.63 0.23 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.18 -0.06 47 1 -0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.07 0.60 0.21 48 1 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.03 -0.17 -0.07 61 62 63 A A A Frequencies -- 882.3135 886.4894 887.2654 Red. masses -- 3.3113 1.7626 1.4413 Frc consts -- 1.5188 0.8161 0.6685 IR Inten -- 28.3713 29.7646 12.7378 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.02 -0.01 -0.04 -0.01 -0.01 0.01 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.02 6 7 0.03 -0.02 0.07 0.00 0.01 0.03 -0.00 -0.00 -0.01 7 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.02 0.03 9 7 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 11 6 -0.05 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 12 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 13 6 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 15 6 0.02 -0.00 0.05 0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.09 0.07 -0.05 0.05 -0.05 -0.03 -0.01 0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.10 -0.11 -0.09 22 6 0.27 0.06 -0.07 0.08 0.05 -0.03 -0.03 -0.01 0.01 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.03 -0.04 -0.03 -0.00 0.11 0.03 -0.00 -0.01 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.04 0.01 -0.06 -0.01 -0.02 -0.03 0.00 0.00 0.01 27 6 0.03 0.04 0.11 0.02 -0.09 -0.00 -0.00 0.01 -0.00 28 6 -0.09 -0.00 -0.07 -0.03 -0.01 -0.03 0.01 0.00 0.01 29 6 -0.00 0.04 0.14 0.02 -0.11 0.00 -0.00 0.02 -0.01 30 6 0.03 -0.03 -0.03 -0.00 0.07 0.02 -0.00 -0.01 -0.00 31 6 -0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 32 1 -0.07 0.03 -0.01 -0.03 0.01 -0.01 0.01 -0.01 0.00 33 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.01 34 1 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.02 0.00 -0.01 35 1 0.02 0.03 0.04 0.01 0.01 0.01 -0.01 -0.00 -0.01 36 1 0.03 -0.07 -0.09 0.01 -0.02 -0.03 -0.01 0.02 0.01 37 1 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 38 1 0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 39 1 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 40 1 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.03 -0.00 41 1 0.02 -0.07 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.00 42 1 0.06 0.07 0.05 0.10 0.11 0.09 0.52 0.61 0.52 43 1 0.44 0.14 -0.21 0.16 -0.05 -0.09 -0.05 0.00 0.02 44 1 0.00 0.01 0.01 0.01 0.02 0.01 0.08 0.10 0.08 45 1 0.03 0.11 -0.04 -0.00 0.09 0.01 -0.00 -0.02 0.00 46 1 0.11 -0.42 -0.06 -0.05 0.53 0.20 0.00 -0.06 -0.03 47 1 -0.16 0.07 0.04 -0.07 0.10 0.04 0.02 -0.02 -0.01 48 1 -0.03 -0.53 -0.05 -0.13 0.66 0.26 0.02 -0.07 -0.04 64 65 66 A A A Frequencies -- 928.8535 931.4825 939.6481 Red. masses -- 1.4098 5.1519 2.3380 Frc consts -- 0.7166 2.6337 1.2163 IR Inten -- 4.9431 3.2000 7.7942 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.01 -0.14 0.01 -0.23 -0.01 0.00 -0.01 7 7 0.03 0.02 0.01 -0.00 -0.00 0.01 0.03 0.01 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.12 -0.03 -0.03 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.01 0.02 0.01 0.01 -0.04 -0.11 -0.04 0.20 13 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.02 0.02 0.02 0.04 15 6 0.00 -0.00 0.00 -0.03 0.00 -0.06 0.00 -0.02 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 18 6 0.00 0.00 -0.00 -0.16 -0.06 0.09 -0.02 -0.01 0.00 19 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.04 22 6 -0.01 -0.00 -0.01 0.32 0.04 0.26 0.02 0.00 0.02 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.03 -0.01 -0.00 0.00 25 6 -0.10 -0.11 -0.09 -0.01 -0.01 -0.01 0.01 0.02 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.07 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.11 -0.03 0.08 0.01 -0.00 0.01 29 6 0.00 -0.00 0.00 -0.00 0.04 -0.13 0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.01 -0.11 -0.08 0.04 -0.10 -0.03 33 1 -0.01 0.00 -0.05 -0.00 0.02 0.07 -0.08 0.01 -0.45 34 1 0.05 0.03 0.06 -0.07 -0.03 -0.09 0.41 0.27 0.52 35 1 -0.00 0.01 0.00 -0.04 -0.11 -0.13 -0.05 0.01 -0.03 36 1 -0.00 0.01 0.00 -0.06 0.11 0.21 -0.04 0.13 0.14 37 1 -0.00 -0.00 -0.01 -0.09 -0.00 0.06 -0.05 -0.05 -0.06 38 1 0.01 0.00 -0.02 -0.04 -0.01 0.04 0.10 0.04 -0.13 39 1 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.06 40 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.07 0.01 0.02 41 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.07 0.05 0.02 42 1 -0.08 -0.11 -0.09 -0.02 -0.00 0.01 0.10 -0.03 -0.02 43 1 -0.01 -0.00 -0.00 0.62 0.09 0.04 0.04 0.01 0.00 44 1 0.54 0.60 0.52 0.07 0.06 0.05 -0.16 -0.09 -0.05 45 1 -0.00 -0.00 -0.00 0.08 0.01 0.08 0.01 -0.00 0.01 46 1 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.15 0.10 0.04 0.01 0.01 0.00 48 1 -0.00 -0.00 0.00 0.10 0.09 -0.12 0.01 0.01 -0.01 67 68 69 A A A Frequencies -- 983.1430 988.5279 992.8986 Red. masses -- 3.5607 2.3542 1.3369 Frc consts -- 2.0278 1.3554 0.7765 IR Inten -- 6.8668 11.9014 0.0598 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.00 -0.00 0.00 5 7 -0.05 0.03 0.06 -0.03 -0.03 0.04 0.00 0.00 0.00 6 7 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 7 7 -0.10 0.07 0.02 -0.07 0.06 0.02 -0.00 -0.00 -0.00 8 7 0.22 -0.13 -0.08 0.14 -0.08 -0.06 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.07 -0.14 0.01 -0.07 0.10 -0.00 0.00 -0.00 -0.00 11 6 -0.04 -0.05 -0.07 0.03 0.04 0.05 0.00 0.00 -0.00 12 6 -0.03 0.01 0.03 0.02 -0.04 0.03 0.00 0.00 0.00 13 6 0.02 0.03 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 14 6 -0.01 0.10 0.05 0.01 -0.07 -0.03 -0.00 -0.00 -0.00 15 6 -0.04 0.02 -0.05 0.03 -0.01 0.04 0.00 0.00 -0.00 16 6 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 17 6 -0.02 0.06 0.01 0.02 -0.10 -0.01 -0.00 0.01 0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 19 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.00 -0.05 -0.02 -0.00 0.07 0.04 0.00 -0.00 -0.00 21 6 -0.02 -0.08 0.12 0.00 -0.05 0.06 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.02 0.12 -0.13 -0.03 0.10 -0.09 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.11 0.04 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 28 6 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.11 -0.04 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.02 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.04 -0.21 -0.16 0.04 0.15 0.12 0.00 0.01 0.01 33 1 -0.06 0.10 0.00 0.03 -0.08 -0.04 -0.00 0.00 0.00 34 1 0.03 0.09 0.08 0.07 -0.12 0.01 -0.00 0.00 0.00 35 1 0.03 -0.10 -0.02 -0.03 0.08 0.01 0.00 0.01 0.01 36 1 -0.02 -0.04 0.12 0.01 0.05 -0.07 0.00 -0.00 -0.01 37 1 -0.05 0.18 0.33 0.03 -0.14 -0.26 0.00 -0.00 -0.00 38 1 -0.14 0.01 0.21 0.07 -0.02 -0.16 0.00 0.00 0.00 39 1 0.07 -0.42 -0.08 -0.14 0.63 0.09 0.01 -0.04 -0.00 40 1 -0.04 -0.05 -0.03 0.01 0.07 -0.00 0.00 -0.00 0.00 41 1 -0.09 0.31 0.05 0.12 -0.41 -0.05 -0.01 0.03 0.00 42 1 -0.24 0.09 0.12 -0.17 0.08 0.05 -0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.01 44 1 -0.15 0.21 -0.04 -0.11 0.15 -0.04 -0.00 0.00 0.00 45 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.60 -0.22 46 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.08 -0.03 47 1 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.09 0.69 0.24 48 1 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.08 0.03 70 71 72 A A A Frequencies -- 996.7524 1003.1430 1016.6141 Red. masses -- 1.7901 2.2719 1.3418 Frc consts -- 1.0479 1.3470 0.8171 IR Inten -- 17.0271 26.4611 0.4102 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.01 -0.00 0.03 0.03 -0.00 0.06 -0.00 -0.00 -0.00 3 9 0.04 0.00 0.01 0.07 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.04 -0.07 0.01 0.03 0.02 0.00 0.00 -0.00 0.00 11 6 -0.03 -0.07 -0.04 0.02 0.06 0.02 0.00 0.00 0.00 12 6 -0.02 0.02 -0.02 -0.03 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.03 0.04 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.08 0.04 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 0.01 -0.10 -0.03 -0.03 0.05 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.01 -0.08 -0.05 0.03 -0.17 -0.00 -0.00 0.00 20 6 -0.02 0.04 0.09 -0.01 -0.07 0.18 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.02 0.00 -0.01 -0.04 -0.00 -0.03 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.01 -0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.12 -0.05 28 6 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.02 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.10 0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.03 -0.26 -0.15 -0.01 0.26 0.11 -0.00 0.01 0.00 33 1 -0.03 0.05 0.00 -0.03 -0.01 -0.15 -0.00 -0.00 -0.01 34 1 -0.03 0.07 0.00 0.11 -0.02 0.07 0.00 -0.00 0.00 35 1 0.01 -0.11 -0.06 0.02 0.08 0.07 0.00 -0.00 0.00 36 1 -0.04 0.01 0.16 0.05 -0.07 -0.18 0.00 -0.01 -0.01 37 1 -0.07 0.12 0.26 0.07 -0.04 -0.12 0.00 0.00 0.00 38 1 -0.10 0.00 0.09 0.06 0.00 0.01 0.00 0.00 0.00 39 1 -0.28 0.61 -0.06 -0.21 -0.36 -0.33 -0.00 0.00 0.00 40 1 -0.20 0.07 -0.20 -0.34 -0.01 -0.46 0.00 0.00 0.00 41 1 0.04 -0.36 0.03 -0.12 0.14 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 43 1 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 -0.01 -0.01 44 1 0.03 -0.04 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 45 1 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.02 -0.08 -0.02 46 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.71 0.20 47 1 -0.03 0.04 0.01 0.02 -0.01 0.00 -0.01 0.08 0.01 48 1 -0.00 -0.01 0.02 -0.00 0.01 -0.02 0.09 -0.60 -0.19 73 74 75 A A A Frequencies -- 1022.4053 1038.8624 1051.9253 Red. masses -- 2.4769 2.9111 2.2977 Frc consts -- 1.5254 1.8511 1.4980 IR Inten -- 25.9121 6.7471 50.1724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 -0.00 0.00 0.01 0.01 -0.03 -0.00 6 7 -0.01 -0.00 -0.00 -0.03 -0.00 -0.04 0.02 0.02 -0.09 7 7 0.03 0.01 -0.06 0.01 0.00 -0.01 -0.04 -0.00 0.05 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.09 0.05 0.02 0.01 0.01 -0.03 0.08 0.11 11 6 0.02 0.08 0.00 0.01 0.02 0.02 -0.05 -0.03 0.15 12 6 -0.12 -0.06 -0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.03 13 6 0.09 0.07 0.03 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.08 -0.02 -0.06 0.00 -0.01 -0.02 -0.02 0.04 -0.12 15 6 0.03 0.01 0.04 -0.00 -0.00 0.01 0.08 0.01 0.12 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 19 6 -0.07 -0.03 0.09 -0.01 -0.00 0.01 -0.00 0.00 -0.00 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.04 22 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.18 -0.01 0.00 -0.01 27 6 0.01 0.00 0.01 -0.11 0.05 -0.15 0.01 -0.00 0.01 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 -0.00 -0.00 0.00 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.01 -0.00 -0.00 30 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.02 0.36 0.12 -0.02 0.05 0.01 -0.04 -0.41 -0.06 33 1 -0.14 0.07 -0.33 -0.02 -0.01 -0.07 0.01 -0.11 -0.10 34 1 0.24 0.07 0.18 0.05 -0.02 0.02 0.03 -0.07 -0.03 35 1 0.12 0.06 0.16 -0.00 -0.01 -0.02 0.12 -0.41 -0.24 36 1 0.11 -0.29 -0.38 -0.00 -0.00 -0.01 0.01 -0.37 -0.07 37 1 0.16 0.14 0.12 0.00 -0.02 -0.03 -0.06 0.20 0.44 38 1 -0.10 -0.01 0.15 0.01 -0.00 -0.01 0.04 0.03 -0.10 39 1 -0.04 0.25 0.05 -0.01 -0.00 -0.01 0.01 -0.07 -0.02 40 1 -0.04 0.00 0.13 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.01 -0.07 -0.14 -0.00 0.00 -0.01 -0.06 0.00 0.01 42 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.05 -0.00 -0.03 43 1 0.04 0.01 -0.03 -0.06 -0.02 0.10 -0.12 -0.04 0.11 44 1 -0.06 0.01 0.04 -0.02 0.01 0.01 0.06 -0.01 -0.05 45 1 -0.01 0.01 -0.00 0.41 -0.03 0.20 -0.05 -0.01 -0.02 46 1 0.00 -0.02 0.01 0.07 0.09 -0.45 0.00 -0.01 0.02 47 1 0.02 -0.01 0.02 0.04 0.15 -0.40 -0.01 -0.01 0.02 48 1 -0.02 0.02 -0.02 0.37 0.03 0.23 -0.03 -0.00 -0.00 76 77 78 A A A Frequencies -- 1064.6514 1081.6766 1092.4050 Red. masses -- 3.6022 2.5096 2.3885 Frc consts -- 2.4056 1.7300 1.6793 IR Inten -- 31.7923 37.8162 52.3372 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 -0.00 -0.02 -0.04 -0.02 0.03 -0.00 0.01 -0.02 5 7 0.06 -0.01 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 6 7 0.00 -0.00 0.03 -0.04 -0.00 -0.05 0.06 -0.01 0.15 7 7 -0.18 -0.07 0.28 -0.05 -0.01 0.07 -0.02 0.00 0.02 8 7 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.12 -0.04 0.07 0.11 0.02 -0.00 0.13 0.09 11 6 0.04 0.05 -0.03 -0.04 -0.02 -0.01 0.01 -0.07 0.01 12 6 -0.03 0.08 0.01 -0.08 -0.04 -0.01 -0.03 -0.04 -0.03 13 6 -0.05 0.02 0.00 0.13 0.01 -0.00 0.08 -0.01 0.01 14 6 -0.04 -0.01 0.00 0.09 -0.03 0.04 0.01 0.02 0.02 15 6 0.01 -0.01 0.00 -0.07 -0.00 -0.06 -0.03 0.02 -0.12 16 6 -0.00 -0.01 0.01 0.01 0.01 -0.05 0.00 0.01 -0.02 17 6 0.01 -0.01 -0.00 -0.02 0.00 0.02 -0.01 0.01 0.00 18 6 -0.04 -0.01 0.00 0.08 0.01 -0.00 -0.06 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.09 -0.03 0.06 -0.05 -0.01 0.03 20 6 0.01 0.00 0.02 -0.01 0.01 -0.07 -0.02 0.00 -0.04 21 6 0.16 -0.03 -0.14 0.07 -0.01 -0.07 0.02 -0.00 -0.02 22 6 -0.00 0.00 -0.01 0.03 0.00 0.03 -0.04 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.08 0.02 -0.04 -0.09 -0.03 0.04 25 6 -0.05 0.05 -0.02 -0.02 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.02 27 6 -0.01 0.00 -0.02 0.03 -0.01 0.03 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.03 0.00 0.01 29 6 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.02 0.02 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.08 0.19 0.08 -0.19 0.03 -0.10 0.20 -0.25 0.08 33 1 -0.04 0.09 0.05 -0.09 0.04 -0.25 -0.02 -0.06 -0.15 34 1 -0.16 0.37 0.10 0.16 -0.07 0.06 0.09 -0.14 -0.04 35 1 0.04 0.10 0.13 -0.13 0.02 -0.13 0.01 -0.01 0.01 36 1 0.05 -0.07 -0.17 -0.09 0.30 0.30 -0.01 0.00 0.05 37 1 0.09 0.05 0.00 -0.11 -0.20 -0.25 -0.02 0.02 0.06 38 1 -0.10 -0.00 0.15 0.10 -0.01 -0.12 0.11 0.01 -0.17 39 1 0.00 0.09 0.03 -0.11 -0.07 -0.09 -0.05 -0.07 -0.07 40 1 0.04 0.01 -0.00 -0.10 -0.03 0.05 -0.06 -0.02 0.01 41 1 0.02 -0.02 0.02 0.12 0.06 -0.11 0.01 0.02 -0.05 42 1 0.36 -0.18 -0.16 0.18 -0.08 -0.06 0.05 -0.01 -0.02 43 1 0.11 0.04 -0.10 -0.27 -0.09 0.28 0.49 0.17 -0.52 44 1 0.37 -0.10 -0.24 0.09 -0.02 -0.07 0.02 -0.00 -0.02 45 1 0.08 0.01 0.03 -0.18 -0.02 -0.05 0.24 0.04 0.05 46 1 0.01 0.02 -0.06 -0.03 -0.04 0.13 0.00 0.03 -0.09 47 1 0.03 0.01 -0.04 -0.07 -0.02 0.05 0.04 0.00 -0.01 48 1 0.05 0.01 -0.00 -0.11 -0.03 0.02 0.15 0.03 -0.04 79 80 81 A A A Frequencies -- 1126.1201 1138.4756 1146.7172 Red. masses -- 1.7126 1.6770 1.4553 Frc consts -- 1.2796 1.2806 1.1275 IR Inten -- 27.9091 15.4149 15.2312 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 3 9 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.05 0.01 -0.02 -0.04 -0.01 0.01 -0.04 -0.01 -0.03 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.04 -0.09 -0.05 0.06 0.02 -0.02 0.03 0.01 11 6 -0.05 0.01 0.02 0.11 -0.08 -0.08 0.07 -0.05 -0.05 12 6 0.03 0.03 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.00 13 6 0.02 0.02 -0.07 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 14 6 0.02 0.01 -0.02 -0.09 0.02 0.05 -0.05 0.01 0.03 15 6 0.06 -0.01 0.07 -0.01 0.01 0.00 -0.01 0.01 0.02 16 6 0.01 0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 17 6 -0.08 -0.02 0.03 -0.03 -0.00 0.00 -0.01 0.00 -0.00 18 6 -0.02 -0.00 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.00 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.00 20 6 0.06 0.01 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 21 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.04 0.01 0.02 0.01 -0.00 0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.02 -0.00 0.01 -0.03 0.04 0.00 0.02 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.02 -0.01 0.03 0.04 0.02 -0.05 27 6 -0.01 0.00 -0.01 0.04 0.01 0.01 -0.06 -0.01 0.01 28 6 0.01 -0.00 0.00 0.04 0.01 -0.00 -0.07 -0.01 -0.01 29 6 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.04 0.02 -0.03 30 6 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.17 0.01 -0.08 0.29 -0.15 0.03 0.12 -0.07 -0.02 33 1 0.04 0.01 0.08 0.02 -0.05 -0.01 0.00 -0.01 -0.01 34 1 -0.05 0.06 0.02 -0.02 -0.04 -0.03 0.00 -0.03 -0.01 35 1 -0.02 -0.08 -0.09 0.10 0.17 0.30 0.06 0.11 0.18 36 1 -0.02 -0.01 0.05 0.07 -0.13 -0.23 0.04 -0.07 -0.14 37 1 -0.05 -0.01 0.02 0.15 0.14 0.12 0.09 0.08 0.06 38 1 -0.03 -0.00 0.08 0.11 0.01 -0.14 0.07 0.00 -0.09 39 1 -0.30 -0.05 -0.18 -0.14 -0.04 -0.11 -0.04 -0.02 -0.04 40 1 0.09 -0.02 0.20 0.04 -0.01 0.07 0.01 -0.00 0.02 41 1 0.75 0.19 -0.21 0.30 0.08 -0.08 0.10 0.02 -0.02 42 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 43 1 0.11 0.05 -0.13 -0.17 -0.08 0.20 -0.10 -0.03 0.10 44 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 45 1 0.09 0.01 0.01 -0.27 -0.04 0.02 0.34 0.04 -0.04 46 1 -0.00 0.01 -0.03 0.18 0.08 -0.19 -0.32 -0.16 0.40 47 1 -0.00 -0.01 0.02 0.17 0.09 -0.20 -0.28 -0.13 0.29 48 1 0.07 0.01 -0.01 -0.30 -0.05 0.02 0.44 0.06 -0.01 82 83 84 A A A Frequencies -- 1153.5056 1177.5850 1187.9950 Red. masses -- 2.5866 1.7348 1.5990 Frc consts -- 2.0277 1.4174 1.3297 IR Inten -- 33.3381 60.5501 32.1039 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.01 0.00 -0.02 3 9 -0.02 -0.00 -0.01 0.07 0.01 0.03 -0.01 -0.00 -0.00 4 8 -0.05 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.01 0.02 5 7 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.05 0.02 0.06 6 7 0.09 0.03 -0.06 0.00 0.00 -0.00 -0.03 -0.01 0.03 7 7 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.04 8 7 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.03 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.04 0.08 -0.12 0.02 0.00 0.02 0.04 0.01 -0.06 11 6 -0.04 -0.12 -0.11 0.00 -0.01 -0.02 0.02 -0.00 0.07 12 6 -0.03 0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 13 6 0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.01 -0.01 14 6 -0.04 0.03 0.08 -0.00 -0.00 0.01 0.00 0.02 -0.04 15 6 0.10 0.02 0.17 0.00 0.00 0.01 -0.03 0.00 -0.06 16 6 0.01 -0.00 0.02 -0.10 -0.00 -0.09 0.00 -0.01 0.04 17 6 0.03 0.00 0.02 0.04 0.00 0.01 -0.02 -0.00 -0.02 18 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.00 -0.03 0.01 -0.08 0.04 0.01 -0.00 20 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.02 0.03 0.00 0.03 21 6 0.04 -0.01 -0.03 0.00 -0.01 0.01 0.03 -0.04 0.01 22 6 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 23 6 0.03 0.00 0.01 -0.09 -0.00 -0.08 0.01 0.00 0.01 24 6 -0.05 -0.02 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 25 6 -0.01 0.02 -0.00 0.01 0.01 -0.02 0.01 0.04 -0.06 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.40 -0.09 -0.42 -0.05 0.03 -0.04 0.15 -0.01 0.17 33 1 -0.10 0.26 -0.03 -0.02 0.06 -0.01 -0.12 0.37 0.08 34 1 0.15 -0.21 -0.00 0.04 -0.10 -0.03 0.21 -0.42 -0.08 35 1 -0.00 0.15 0.18 -0.01 0.02 0.02 0.05 -0.12 -0.08 36 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.00 -0.09 -0.00 37 1 0.04 0.04 0.02 0.01 -0.00 -0.01 -0.02 0.05 0.10 38 1 0.09 -0.02 -0.13 -0.01 -0.00 -0.01 -0.08 -0.01 0.10 39 1 0.15 -0.00 0.13 0.16 0.02 0.13 -0.04 -0.00 -0.04 40 1 -0.14 -0.00 -0.14 0.68 0.02 0.57 0.00 0.01 -0.04 41 1 -0.28 -0.07 0.08 -0.22 -0.06 0.07 0.18 0.04 -0.02 42 1 0.18 -0.12 -0.03 0.12 -0.11 0.01 0.47 -0.42 0.01 43 1 0.10 0.02 -0.13 0.00 0.00 -0.01 -0.01 -0.01 0.02 44 1 -0.04 0.03 0.01 0.04 -0.00 -0.04 0.06 0.03 -0.09 45 1 0.04 0.00 0.02 0.00 0.00 0.00 -0.04 -0.00 -0.00 46 1 0.08 0.05 -0.14 0.00 0.00 -0.01 -0.02 -0.01 0.04 47 1 0.05 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 48 1 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.7727 1205.6334 1223.7661 Red. masses -- 1.8928 1.1717 2.8334 Frc consts -- 1.5813 1.0034 2.5001 IR Inten -- 16.5086 2.6967 20.4652 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.05 5 7 -0.02 0.04 -0.05 0.00 -0.00 -0.00 0.02 0.01 0.01 6 7 0.02 0.01 -0.02 0.01 0.00 0.00 0.03 0.01 -0.03 7 7 -0.02 0.03 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 7 -0.06 0.00 0.07 -0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 10 6 -0.03 -0.01 0.05 -0.00 -0.00 -0.01 0.12 0.01 0.22 11 6 -0.02 0.02 -0.04 -0.00 -0.00 -0.00 -0.05 0.03 -0.08 12 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.07 13 6 0.04 0.00 0.01 0.01 0.00 -0.00 -0.16 -0.05 0.06 14 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 -0.04 0.04 15 6 0.02 -0.00 0.04 0.01 0.00 0.00 0.01 0.01 0.04 16 6 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.02 0.11 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.10 18 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.01 19 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.08 0.02 -0.03 20 6 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.05 0.00 0.04 21 6 -0.07 -0.04 0.13 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 25 6 0.08 0.04 -0.13 0.00 -0.00 -0.00 0.00 -0.01 0.00 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.01 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 0.00 -0.00 28 6 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 -0.01 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.07 -0.02 0.03 -0.01 -0.01 0.01 31 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.08 0.01 -0.09 -0.01 -0.00 -0.01 -0.26 0.01 -0.27 33 1 0.12 -0.32 -0.03 0.01 -0.01 -0.00 -0.10 0.12 -0.02 34 1 -0.07 0.14 0.05 -0.01 0.01 0.01 0.08 -0.08 -0.04 35 1 -0.04 0.07 0.03 -0.00 0.00 -0.00 -0.08 0.17 0.08 36 1 -0.00 0.06 0.00 0.00 0.00 0.00 -0.01 0.16 0.02 37 1 0.01 -0.04 -0.07 -0.00 -0.00 0.00 0.02 -0.09 -0.14 38 1 0.03 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.01 0.02 39 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.36 -0.02 -0.43 40 1 -0.11 -0.01 -0.08 -0.01 -0.00 -0.00 0.24 0.02 0.10 41 1 -0.05 -0.01 -0.01 -0.02 -0.00 0.00 0.38 0.09 -0.06 42 1 0.27 -0.36 0.13 -0.01 0.00 0.00 -0.06 0.06 -0.02 43 1 0.00 0.00 -0.01 0.07 0.02 -0.06 0.09 0.03 -0.09 44 1 0.55 -0.15 -0.41 0.01 -0.00 -0.01 0.04 -0.02 -0.01 45 1 0.02 0.00 0.00 -0.43 -0.03 -0.04 -0.02 0.00 -0.01 46 1 0.01 0.01 -0.03 -0.17 -0.12 0.32 0.02 0.01 -0.02 47 1 -0.00 -0.00 0.01 0.31 0.21 -0.49 0.01 0.01 -0.03 48 1 -0.00 0.00 -0.00 0.51 0.05 0.06 0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1241.9905 1242.9405 1250.9242 Red. masses -- 3.3354 2.0194 1.7036 Frc consts -- 3.0314 1.8381 1.5706 IR Inten -- 30.9139 1.6061 38.7055 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.03 -0.01 0.04 5 7 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.05 -0.03 -0.01 6 7 0.06 0.01 0.04 -0.02 -0.00 -0.02 0.00 -0.00 0.02 7 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.03 8 7 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.05 0.08 9 7 -0.08 -0.02 0.04 -0.06 -0.02 0.03 0.00 0.00 -0.00 10 6 -0.01 -0.01 0.04 0.01 0.01 -0.02 0.08 0.04 -0.08 11 6 -0.05 0.02 -0.01 0.02 -0.02 0.01 0.01 -0.06 0.04 12 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.00 0.02 13 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.05 -0.01 -0.01 14 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.04 -0.03 15 6 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.03 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.01 -0.08 -0.01 -0.01 0.05 0.01 0.00 -0.01 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 22 6 0.12 0.04 -0.09 -0.07 -0.02 0.06 0.03 0.01 -0.02 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 24 6 -0.18 -0.04 0.06 0.11 0.03 -0.05 -0.04 -0.01 0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 26 6 -0.05 -0.04 0.09 -0.03 -0.02 0.05 0.00 -0.00 0.00 27 6 -0.12 -0.02 0.02 -0.04 0.01 -0.03 -0.01 -0.00 0.01 28 6 0.10 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.00 0.01 29 6 0.08 0.03 -0.07 0.02 -0.00 0.02 0.01 0.00 -0.01 30 6 0.22 0.07 -0.12 0.19 0.05 -0.08 -0.01 -0.00 -0.00 31 6 -0.03 -0.01 0.02 -0.03 -0.01 0.01 0.00 -0.00 0.00 32 1 -0.01 -0.05 -0.02 -0.03 0.04 -0.01 -0.05 0.16 0.11 33 1 -0.01 0.04 0.02 0.00 -0.01 -0.01 -0.06 0.10 -0.03 34 1 0.01 -0.07 -0.04 -0.00 0.05 0.03 0.06 0.12 0.10 35 1 -0.05 0.03 -0.03 0.03 -0.01 0.01 0.05 -0.12 -0.07 36 1 -0.01 0.06 0.03 0.00 -0.03 -0.02 -0.01 -0.08 0.05 37 1 -0.03 -0.05 -0.06 0.02 0.03 0.03 -0.03 0.06 0.11 38 1 -0.05 0.00 0.06 0.04 -0.00 -0.05 0.10 -0.00 -0.13 39 1 -0.03 -0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 -0.03 40 1 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.09 0.01 0.06 41 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 0.00 0.02 42 1 0.07 -0.06 -0.01 -0.07 0.06 0.00 -0.43 0.38 -0.00 43 1 -0.54 -0.18 0.45 0.41 0.12 -0.34 -0.12 -0.04 0.10 44 1 -0.08 0.03 0.05 0.08 -0.03 -0.05 0.52 -0.21 -0.30 45 1 -0.18 -0.06 0.10 -0.52 -0.06 0.02 0.06 0.00 0.01 46 1 -0.26 -0.10 0.20 -0.26 -0.13 0.31 0.02 0.01 -0.03 47 1 0.13 0.02 -0.01 -0.08 -0.05 0.10 0.03 0.01 -0.02 48 1 0.13 0.04 -0.08 -0.31 -0.04 -0.01 0.06 0.01 -0.01 91 92 93 A A A Frequencies -- 1272.7856 1285.7005 1323.3540 Red. masses -- 1.7438 1.7270 2.4796 Frc consts -- 1.6644 1.6820 2.5585 IR Inten -- 30.4840 13.3932 6.7803 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.03 0.00 -0.00 0.03 -0.00 0.00 0.00 3 9 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.03 -0.00 0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.01 0.06 -0.07 0.01 0.03 -0.04 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.06 -0.01 -0.03 7 7 0.01 -0.05 0.05 0.00 -0.02 0.03 0.00 0.00 -0.00 8 7 0.02 0.02 -0.05 0.01 0.01 -0.02 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.05 0.04 -0.07 0.09 0.03 0.06 -0.01 -0.00 -0.00 11 6 0.02 -0.07 0.03 0.01 -0.05 -0.00 0.02 0.01 0.01 12 6 0.02 -0.05 0.01 -0.00 -0.04 -0.02 0.00 0.01 0.00 13 6 -0.01 -0.01 0.04 -0.11 -0.01 -0.09 0.00 0.00 -0.00 14 6 0.01 0.04 -0.03 0.01 0.02 -0.01 -0.01 -0.00 -0.00 15 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.01 16 6 -0.05 -0.02 0.08 0.04 0.02 -0.07 -0.00 -0.00 0.00 17 6 0.02 0.01 -0.01 -0.05 -0.01 -0.02 0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.01 0.08 19 6 0.02 0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 20 6 0.01 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.00 -0.00 21 6 -0.06 0.01 0.05 -0.03 0.01 0.02 0.00 -0.00 -0.00 22 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.07 23 6 0.03 0.01 -0.04 -0.04 -0.02 0.07 0.00 0.00 -0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.06 -0.07 0.23 25 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.00 -0.03 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.05 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.04 -0.10 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.05 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 32 1 -0.10 0.25 0.11 -0.15 0.26 0.03 0.04 -0.02 0.00 33 1 0.11 -0.32 -0.08 0.02 -0.12 -0.06 0.01 -0.02 -0.01 34 1 -0.07 0.35 0.16 -0.01 0.16 0.07 -0.01 -0.02 -0.01 35 1 0.05 -0.10 -0.06 0.02 -0.03 -0.02 0.02 0.01 0.02 36 1 -0.02 -0.07 0.06 -0.02 -0.02 0.06 -0.00 -0.01 -0.01 37 1 -0.03 0.06 0.12 -0.02 0.03 0.06 0.02 0.01 0.00 38 1 0.16 0.01 -0.19 0.06 -0.00 -0.15 -0.01 -0.00 0.01 39 1 -0.30 -0.02 -0.32 0.52 0.03 0.54 -0.00 0.00 -0.00 40 1 0.17 0.01 0.13 -0.14 0.00 -0.17 -0.00 -0.00 0.00 41 1 -0.11 -0.03 0.04 0.34 0.07 -0.07 -0.01 -0.00 0.00 42 1 0.19 -0.22 0.05 0.06 -0.07 0.03 0.00 0.00 -0.00 43 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.06 44 1 -0.29 0.11 0.17 -0.11 0.04 0.07 0.00 0.00 -0.00 45 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.48 -0.04 -0.06 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.24 0.17 -0.45 47 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.18 -0.12 0.25 48 1 0.02 0.00 -0.00 0.02 0.00 -0.00 0.47 0.07 -0.01 94 95 96 A A A Frequencies -- 1333.9886 1336.5457 1346.1480 Red. masses -- 2.3210 2.7887 4.2765 Frc consts -- 2.4335 2.9350 4.5659 IR Inten -- 5.4915 29.0483 35.6785 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.07 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.02 0.02 -0.01 0.02 0.01 -0.03 5 7 -0.00 -0.00 0.01 -0.01 -0.04 0.06 0.00 -0.05 0.05 6 7 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 8 7 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 9 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.11 -0.05 0.02 -0.02 -0.02 0.14 11 6 0.00 -0.01 -0.01 0.01 -0.11 -0.05 0.00 -0.08 -0.06 12 6 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 0.05 -0.02 13 6 0.00 -0.00 0.02 0.02 -0.03 0.20 -0.06 0.02 -0.17 14 6 0.00 0.01 -0.00 0.03 0.05 -0.03 0.03 0.02 -0.01 15 6 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.01 0.00 0.02 16 6 0.01 0.00 -0.00 0.11 0.03 -0.06 -0.09 0.01 -0.16 17 6 -0.00 0.00 -0.01 -0.04 0.01 -0.09 -0.09 -0.04 0.15 18 6 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 -0.01 -0.09 -0.00 -0.08 0.05 -0.00 0.06 20 6 0.01 0.00 -0.01 0.08 0.03 -0.07 0.10 0.01 0.05 21 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.02 0.00 -0.03 22 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.06 -0.03 0.13 0.30 0.07 -0.07 24 6 0.02 -0.02 0.07 0.01 0.00 -0.00 0.01 0.00 0.00 25 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.03 26 6 -0.13 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.05 0.05 -0.12 -0.00 -0.00 0.01 0.00 0.00 -0.00 28 6 0.02 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.07 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.11 -0.06 0.22 -0.01 0.01 -0.02 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.08 0.05 -0.17 0.71 0.27 -0.11 0.54 0.20 33 1 -0.00 0.02 0.01 -0.05 0.16 0.11 0.02 -0.04 -0.02 34 1 -0.00 -0.00 -0.01 -0.04 -0.04 -0.06 -0.05 -0.13 -0.12 35 1 0.01 -0.01 -0.01 0.04 -0.05 -0.07 0.01 0.02 -0.03 36 1 -0.01 -0.00 0.02 -0.05 -0.03 0.17 -0.04 0.02 0.13 37 1 -0.01 0.01 0.02 -0.10 0.06 0.16 -0.08 0.03 0.11 38 1 0.01 0.00 -0.02 0.14 0.02 -0.19 -0.01 0.01 0.02 39 1 -0.01 0.00 -0.01 -0.06 0.01 -0.11 -0.30 -0.07 -0.02 40 1 0.00 0.00 0.00 0.03 0.00 0.02 0.02 -0.00 0.03 41 1 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 -0.36 -0.11 0.22 42 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.01 -0.02 43 1 -0.07 -0.02 0.05 0.02 -0.00 -0.01 0.01 -0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.08 0.06 0.02 45 1 0.48 0.06 0.01 -0.07 -0.01 -0.00 -0.02 -0.00 -0.00 46 1 -0.24 -0.13 0.33 0.03 0.02 -0.04 0.00 0.00 -0.01 47 1 0.22 0.16 -0.38 -0.04 -0.02 0.06 -0.01 -0.01 0.02 48 1 -0.46 -0.04 -0.07 0.06 0.01 0.01 0.01 0.00 0.00 97 98 99 A A A Frequencies -- 1348.1481 1357.1213 1368.2902 Red. masses -- 3.5712 3.1375 1.4999 Frc consts -- 3.8242 3.4047 1.6545 IR Inten -- 48.1408 52.7029 11.8313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.02 0.01 -0.00 0.04 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.02 0.00 5 7 -0.07 0.16 -0.10 0.02 0.01 -0.04 0.02 0.05 -0.03 6 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 7 7 -0.09 0.11 -0.02 0.02 -0.04 0.03 -0.00 -0.02 0.02 8 7 0.14 0.01 -0.15 -0.02 -0.01 0.03 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 0.00 0.09 0.02 -0.08 -0.04 -0.01 0.02 11 6 -0.00 -0.00 -0.00 0.02 0.09 0.07 -0.03 0.02 -0.01 12 6 0.03 -0.04 0.06 -0.01 -0.03 0.01 0.03 -0.14 -0.06 13 6 -0.02 -0.01 0.03 -0.09 -0.03 0.10 0.02 0.00 -0.02 14 6 0.00 0.00 -0.00 -0.04 -0.03 0.03 0.01 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.02 -0.01 0.01 16 6 0.01 0.01 -0.05 0.07 0.04 -0.13 -0.00 0.00 -0.02 17 6 -0.04 -0.01 0.00 -0.14 -0.02 -0.03 0.00 -0.00 0.02 18 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.05 -0.00 -0.04 19 6 -0.02 -0.00 -0.02 -0.09 -0.00 -0.09 -0.00 -0.00 0.01 20 6 0.05 0.01 -0.01 0.19 0.04 -0.02 -0.01 -0.00 -0.00 21 6 -0.03 -0.00 0.03 -0.02 0.00 0.01 -0.02 0.00 0.02 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 23 6 0.05 0.00 0.03 0.10 -0.00 0.11 0.02 0.01 -0.02 24 6 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 0.01 25 6 -0.04 -0.17 0.24 0.00 0.03 -0.04 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.01 0.05 0.04 0.02 -0.62 -0.33 0.16 -0.07 0.11 33 1 0.03 -0.01 -0.09 -0.01 -0.00 -0.06 -0.24 0.68 0.38 34 1 0.13 -0.44 -0.08 -0.01 0.18 0.10 0.06 0.32 0.17 35 1 -0.00 -0.01 -0.01 -0.01 -0.02 0.05 -0.04 0.01 -0.04 36 1 -0.00 -0.00 0.01 0.06 -0.03 -0.19 0.01 0.01 -0.00 37 1 -0.01 0.00 0.01 0.10 -0.04 -0.17 -0.04 -0.03 -0.02 38 1 -0.02 -0.00 0.04 0.00 -0.01 -0.02 0.16 0.02 -0.24 39 1 -0.07 -0.01 -0.02 -0.08 -0.02 0.04 -0.03 -0.01 -0.00 40 1 0.02 0.00 0.02 0.14 0.01 0.11 -0.02 -0.00 -0.00 41 1 -0.12 -0.03 0.05 -0.31 -0.08 0.14 -0.04 -0.01 0.01 42 1 0.09 -0.10 0.03 -0.07 0.05 0.02 -0.03 0.01 0.03 43 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.03 44 1 0.56 -0.44 -0.07 -0.09 0.07 0.01 -0.00 -0.00 0.01 45 1 -0.01 -0.00 -0.00 0.04 0.00 0.00 -0.05 -0.01 -0.00 46 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 47 1 -0.00 -0.00 0.01 0.03 0.02 -0.04 -0.06 -0.03 0.07 48 1 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.04 0.00 0.01 100 101 102 A A A Frequencies -- 1378.3432 1391.4339 1405.9794 Red. masses -- 3.6755 3.0201 1.7863 Frc consts -- 4.1141 3.4450 2.0805 IR Inten -- 26.4227 5.5960 28.2324 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.02 0.00 5 7 0.00 -0.01 0.03 0.00 -0.16 0.17 0.01 -0.04 0.03 6 7 -0.14 -0.02 -0.08 0.03 0.00 0.03 -0.03 -0.00 -0.03 7 7 -0.01 0.02 -0.02 -0.02 0.11 -0.11 0.01 0.01 -0.02 8 7 0.01 0.02 -0.03 -0.00 0.12 -0.14 -0.01 0.04 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.07 -0.04 0.03 0.03 -0.02 0.00 0.07 0.07 -0.03 11 6 0.06 0.01 0.03 0.04 0.02 0.05 -0.12 -0.01 -0.10 12 6 0.02 -0.05 -0.04 -0.01 0.03 -0.08 -0.02 -0.00 -0.02 13 6 0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.00 0.00 15 6 -0.02 -0.01 -0.00 -0.02 0.01 -0.04 0.04 -0.01 0.09 16 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 17 6 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 18 6 0.28 0.03 0.19 -0.06 -0.01 -0.04 0.04 0.01 0.03 19 6 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.02 20 6 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 21 6 0.00 -0.01 0.01 0.05 -0.09 0.06 0.01 -0.04 0.03 22 6 -0.05 0.00 -0.09 0.02 0.00 0.01 -0.02 -0.00 -0.01 23 6 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.13 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 25 6 -0.00 -0.02 0.02 -0.03 -0.04 0.08 -0.03 0.01 0.02 26 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 27 6 -0.08 -0.03 0.06 0.02 0.01 -0.01 -0.02 -0.01 0.01 28 6 -0.04 -0.04 0.10 0.01 0.01 -0.02 -0.01 -0.01 0.02 29 6 0.12 0.03 -0.04 -0.03 -0.01 0.01 0.02 0.01 -0.01 30 6 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.20 0.07 -0.17 -0.22 -0.13 -0.27 0.65 -0.10 0.52 33 1 -0.11 0.32 0.24 0.03 -0.18 0.19 0.01 -0.10 -0.04 34 1 -0.01 0.18 0.06 -0.14 0.61 0.14 -0.05 0.24 0.08 35 1 0.05 0.02 0.07 0.01 -0.02 0.03 -0.09 0.08 -0.07 36 1 -0.02 -0.01 -0.00 0.02 -0.02 -0.07 -0.01 0.07 0.08 37 1 0.04 0.02 0.02 0.06 0.00 -0.05 -0.12 -0.03 0.06 38 1 0.15 0.02 -0.22 0.16 0.02 -0.22 -0.15 -0.02 0.23 39 1 -0.03 -0.00 -0.02 0.01 0.00 0.02 0.03 -0.01 0.03 40 1 -0.04 -0.00 -0.02 0.01 0.00 0.01 0.04 0.00 0.04 41 1 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.02 42 1 0.04 -0.05 0.01 0.19 -0.21 0.07 -0.01 -0.02 0.04 43 1 0.09 0.05 -0.21 -0.03 -0.01 0.06 0.04 0.01 -0.05 44 1 0.04 -0.03 0.00 0.14 -0.11 -0.02 0.06 -0.02 -0.03 45 1 0.19 0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 46 1 0.00 0.01 -0.07 -0.00 -0.01 0.02 0.01 0.01 -0.03 47 1 0.27 0.17 -0.37 -0.06 -0.04 0.08 0.04 0.03 -0.07 48 1 -0.21 -0.00 -0.08 0.05 0.00 0.02 -0.05 -0.00 -0.02 103 104 105 A A A Frequencies -- 1410.2285 1424.1763 1437.5791 Red. masses -- 1.2640 2.3957 1.8961 Frc consts -- 1.4811 2.8629 2.3087 IR Inten -- 0.6858 95.2497 64.8408 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.04 -0.04 -0.03 0.03 -0.05 -0.02 5 7 0.00 0.00 -0.00 0.04 0.02 -0.06 -0.04 -0.00 0.04 6 7 0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 7 7 -0.00 -0.00 0.00 0.10 -0.09 -0.00 -0.06 0.07 -0.01 8 7 0.00 -0.00 0.00 -0.04 0.09 -0.06 0.02 -0.06 0.05 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.01 -0.02 -0.02 -0.06 0.09 0.01 -0.03 0.12 -0.01 11 6 -0.00 0.03 0.02 0.07 -0.04 0.02 0.04 -0.03 0.01 12 6 0.00 0.01 0.01 0.00 -0.04 0.00 0.01 -0.06 -0.05 13 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 14 6 0.01 -0.09 -0.11 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 15 6 -0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.01 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 20 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.04 -0.13 0.11 -0.03 0.09 -0.07 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.13 0.09 0.03 0.09 -0.07 -0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.03 -0.11 -0.03 -0.29 0.17 -0.17 -0.12 0.08 -0.08 33 1 0.01 -0.01 -0.01 -0.07 0.21 -0.04 -0.01 -0.04 0.26 34 1 0.00 -0.03 -0.01 -0.05 0.03 0.01 0.12 0.35 0.18 35 1 0.11 0.49 0.32 0.10 0.03 0.11 0.10 0.03 0.10 36 1 -0.26 0.30 0.36 -0.06 0.03 0.09 -0.07 0.04 0.09 37 1 0.02 0.13 0.52 0.07 0.05 0.06 0.07 0.04 0.05 38 1 0.08 0.01 -0.12 -0.39 -0.04 0.56 -0.42 -0.05 0.60 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.02 40 1 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.03 41 1 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.01 0.02 42 1 -0.00 0.00 -0.00 -0.29 0.14 0.13 0.19 -0.09 -0.09 43 1 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 0.16 -0.02 -0.15 -0.06 -0.01 0.09 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 48 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.8031 1486.3269 1497.7122 Red. masses -- 3.3373 1.5364 2.4473 Frc consts -- 4.2132 1.9997 3.2344 IR Inten -- 17.5350 30.8969 16.7419 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.00 0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.02 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 0.01 0.00 -0.03 0.01 -0.00 -0.02 6 7 -0.04 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.01 0.01 8 7 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 -0.04 11 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.05 0.05 -0.04 -0.05 0.03 -0.04 13 6 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.01 -0.02 0.10 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.00 0.08 -0.14 -0.00 -0.15 17 6 0.00 0.00 -0.00 -0.05 -0.01 0.00 0.09 0.02 0.00 18 6 0.13 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.07 -0.01 0.01 0.11 0.02 -0.02 20 6 0.00 0.00 0.00 0.06 0.01 0.02 -0.11 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 22 6 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.07 0.06 -0.01 0.14 24 6 -0.10 0.02 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.02 0.01 0.00 26 6 -0.18 -0.06 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.16 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.19 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.15 -0.05 0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.05 0.04 -0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.01 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 0.00 0.03 -0.02 0.04 -0.00 0.05 -0.06 0.01 33 1 -0.00 0.01 -0.02 0.02 -0.32 0.55 0.02 -0.29 0.49 34 1 -0.02 0.01 -0.00 0.67 -0.14 0.13 0.58 -0.02 0.16 35 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.02 0.07 0.01 36 1 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.01 -0.05 0.01 37 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.08 -0.02 0.02 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.07 -0.03 -0.00 0.03 39 1 -0.00 -0.00 -0.00 0.03 -0.01 0.09 -0.07 0.01 -0.17 40 1 0.00 -0.00 0.00 0.03 -0.01 0.12 -0.04 0.03 -0.20 41 1 -0.00 -0.00 0.00 -0.13 -0.04 0.09 0.23 0.07 -0.16 42 1 0.00 -0.00 -0.00 -0.04 0.03 0.02 -0.02 0.02 0.01 43 1 0.10 0.03 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 45 1 0.49 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.05 -0.12 0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.03 -0.12 0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 0.47 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1500.3841 1506.9303 1529.9728 Red. masses -- 1.0437 1.0697 4.9136 Frc consts -- 1.3842 1.4312 6.7767 IR Inten -- 6.7600 7.1380 27.9281 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 7 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.33 -0.19 -0.14 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.10 0.04 8 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.07 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.02 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.10 0.08 0.05 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.02 -0.02 0.00 -0.00 -0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.18 0.03 0.16 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 -0.09 -0.04 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 0.04 0.08 0.08 -0.03 0.06 -0.03 0.04 -0.00 33 1 0.00 -0.02 0.03 -0.00 -0.00 0.02 -0.18 0.40 -0.11 34 1 0.04 -0.01 0.01 0.03 -0.03 -0.00 0.14 -0.36 -0.07 35 1 -0.09 -0.31 -0.21 0.55 -0.34 0.30 -0.06 0.04 -0.04 36 1 -0.01 0.62 -0.22 -0.21 -0.06 0.43 0.02 0.02 -0.05 37 1 0.57 0.26 0.13 0.29 0.02 -0.40 -0.02 0.01 0.07 38 1 0.01 0.00 -0.02 0.03 0.00 -0.05 -0.11 -0.01 0.17 39 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.07 -0.24 0.18 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.32 0.09 0.23 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1538.5203 1566.6149 1595.7961 Red. masses -- 3.3357 3.9018 5.1163 Frc consts -- 4.6520 5.6421 7.6765 IR Inten -- 6.8932 148.2299 43.8256 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.11 -0.03 0.06 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.01 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.22 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.23 0.05 -0.05 16 6 0.00 0.00 -0.00 -0.12 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.14 0.00 -0.17 0.00 0.00 -0.00 18 6 -0.08 -0.05 0.21 0.00 -0.00 0.00 -0.21 -0.08 0.24 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.11 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.06 0.04 -0.18 0.00 0.00 -0.00 0.07 0.04 -0.18 23 6 -0.00 -0.00 0.00 0.25 0.04 0.06 0.00 -0.00 0.00 24 6 -0.08 -0.02 0.02 -0.00 -0.00 0.00 0.21 0.06 -0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 6 0.10 -0.00 0.05 0.00 -0.00 0.00 -0.09 0.01 -0.05 27 6 0.07 0.06 -0.15 0.00 0.00 -0.00 0.01 -0.02 0.08 28 6 0.03 0.04 -0.10 0.00 0.00 -0.00 -0.06 -0.05 0.13 29 6 0.10 -0.01 0.08 0.00 -0.00 0.00 -0.16 -0.02 -0.02 30 6 -0.15 -0.03 0.02 -0.00 -0.00 -0.00 0.14 0.04 -0.08 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.01 -0.01 0.02 -0.00 -0.11 -0.00 -0.06 33 1 0.01 -0.01 0.00 -0.02 0.05 0.01 0.01 -0.01 -0.01 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 35 1 0.04 -0.04 0.02 -0.01 0.00 -0.01 0.04 -0.02 0.02 36 1 -0.03 0.05 0.04 0.01 -0.00 -0.01 -0.03 0.05 0.05 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 0.04 0.01 -0.01 38 1 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.45 0.03 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.36 0.02 0.24 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.44 0.09 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 43 1 -0.24 -0.06 0.03 -0.00 0.00 -0.00 -0.29 -0.06 0.08 44 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.02 45 1 -0.35 -0.06 0.03 -0.00 -0.00 0.00 0.38 0.05 -0.03 46 1 -0.28 -0.16 0.38 -0.00 -0.00 0.00 0.21 0.09 -0.19 47 1 -0.25 -0.14 0.31 -0.00 -0.00 0.00 0.22 0.12 -0.27 48 1 -0.39 -0.08 0.06 -0.01 -0.00 0.00 0.37 0.05 0.02 115 116 117 A A A Frequencies -- 1599.2660 1612.3465 1651.5151 Red. masses -- 4.7038 8.9666 7.8272 Frc consts -- 7.0883 13.7340 12.5782 IR Inten -- 98.4000 30.4462 1.1159 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 0.13 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.35 -0.10 0.18 -0.10 -0.03 0.08 7 7 -0.13 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.14 0.14 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.09 -0.02 -0.01 -0.02 -0.01 -0.00 12 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.50 0.13 -0.16 0.15 0.04 -0.06 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.01 0.12 0.06 -0.24 0.01 0.04 -0.17 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.23 -0.25 0.04 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.08 -0.05 0.20 -0.02 -0.02 0.10 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 -0.13 0.00 -0.05 0.16 -0.09 0.36 25 6 0.26 -0.15 -0.10 -0.01 0.00 0.00 -0.00 0.00 0.00 26 6 0.01 -0.00 0.00 0.12 -0.01 0.06 -0.18 0.03 -0.16 27 6 -0.00 0.00 -0.00 -0.01 -0.02 0.07 -0.01 0.08 -0.24 28 6 0.00 0.00 -0.01 0.00 0.05 -0.14 -0.00 -0.08 0.24 29 6 0.01 0.00 0.00 -0.05 0.02 -0.07 0.19 -0.02 0.14 30 6 -0.01 -0.00 0.01 0.05 -0.05 0.17 -0.16 0.08 -0.30 31 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.01 -0.00 0.00 -0.28 0.00 -0.16 -0.09 -0.00 -0.06 33 1 0.04 -0.12 0.06 0.01 -0.01 -0.02 0.00 -0.00 -0.01 34 1 0.11 -0.07 0.03 -0.01 0.01 -0.00 -0.01 0.00 -0.00 35 1 -0.00 0.00 0.00 0.06 -0.03 0.03 0.02 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.06 0.09 0.10 -0.01 0.02 0.03 37 1 -0.00 -0.00 -0.00 0.07 0.02 -0.01 0.01 0.00 -0.00 38 1 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.00 39 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.44 0.35 0.07 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.02 0.00 -0.00 0.19 0.03 0.02 0.06 0.01 0.06 44 1 -0.44 0.14 0.32 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.02 -0.00 0.00 -0.28 -0.04 0.05 0.23 0.08 -0.15 46 1 -0.01 -0.00 0.01 0.05 0.01 -0.02 -0.27 -0.07 0.10 47 1 -0.01 -0.01 0.02 -0.17 -0.06 0.09 0.28 0.09 -0.14 48 1 -0.02 -0.00 -0.00 0.02 0.03 -0.07 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1684.6292 1698.4835 1712.9719 Red. masses -- 8.8269 6.2997 7.8816 Frc consts -- 14.7593 10.7076 13.6260 IR Inten -- 58.8279 79.1080 150.1961 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.01 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.03 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.08 0.08 -0.38 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.24 -0.00 -0.00 0.00 0.38 0.07 0.00 17 6 0.09 -0.03 0.26 -0.00 -0.00 0.00 0.28 0.03 0.16 18 6 -0.00 -0.00 0.00 0.05 0.01 -0.02 0.00 0.00 -0.00 19 6 -0.06 0.04 -0.29 0.00 0.00 -0.00 -0.32 -0.03 -0.16 20 6 0.14 0.07 -0.23 0.00 0.00 -0.00 -0.34 -0.07 0.04 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.09 -0.10 0.45 -0.00 -0.00 0.00 0.25 0.04 0.02 24 6 0.00 0.00 -0.00 -0.20 -0.05 0.08 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.06 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.01 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 -0.00 -0.00 0.00 -0.16 0.02 -0.29 40 1 0.31 0.06 0.01 0.00 0.00 -0.00 0.18 -0.02 0.32 41 1 -0.24 -0.02 -0.15 -0.00 -0.00 0.00 0.30 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.36 -0.01 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.12 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.01 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2419.1441 3092.8036 3105.2461 Red. masses -- 12.6871 1.0355 1.0849 Frc consts -- 43.7459 5.8357 6.1634 IR Inten -- 109.6249 21.4393 4.8585 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.15 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.21 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.60 -0.39 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.32 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.02 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.22 0.54 -0.19 -0.01 0.03 -0.01 38 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3120.4679 3171.9473 3196.5706 Red. masses -- 1.0630 1.1036 1.1032 Frc consts -- 6.0987 6.5423 6.6417 IR Inten -- 21.0940 25.5008 4.6806 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.03 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.07 -0.04 0.04 0.05 0.05 -0.04 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.04 -0.02 0.05 33 1 0.84 0.25 0.05 -0.00 -0.00 -0.00 0.19 0.05 0.02 34 1 -0.15 -0.19 0.41 0.00 0.00 -0.00 0.11 0.14 -0.32 35 1 0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.49 -0.31 0.55 36 1 -0.00 -0.00 -0.00 -0.63 -0.10 -0.28 -0.28 -0.03 -0.13 37 1 -0.00 0.00 -0.00 -0.25 0.64 -0.21 0.11 -0.24 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3197.2334 3231.8074 3241.0178 Red. masses -- 1.1041 1.0888 1.0902 Frc consts -- 6.6496 6.6999 6.7473 IR Inten -- 2.1391 6.0637 1.4002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.05 0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.03 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 -0.00 -0.00 0.04 -0.00 0.02 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.40 -0.12 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.24 -0.31 0.70 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.23 -0.14 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.13 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 -0.11 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.29 0.80 0.00 0.02 -0.06 46 1 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.40 0.03 -0.25 47 1 0.00 -0.00 0.00 -0.43 0.04 -0.27 0.04 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.03 -0.28 0.83 130 131 132 A A A Frequencies -- 3247.2947 3250.0496 3255.1330 Red. masses -- 1.0964 1.0887 1.0958 Frc consts -- 6.8119 6.7755 6.8411 IR Inten -- 3.5936 0.0446 0.9993 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.04 28 6 -0.07 0.00 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.20 0.59 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.17 0.06 -0.52 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.17 0.47 -0.00 0.00 -0.00 0.00 0.02 -0.04 46 1 0.07 -0.01 0.04 -0.00 0.00 -0.00 0.74 -0.05 0.46 47 1 0.72 -0.06 0.45 0.00 -0.00 0.00 -0.07 0.01 -0.04 48 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 -0.02 -0.15 0.45 133 134 135 A A A Frequencies -- 3261.6501 3268.9820 3295.9615 Red. masses -- 1.0960 1.0945 1.0978 Frc consts -- 6.8698 6.8909 7.0266 IR Inten -- 2.3118 2.7022 1.0017 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.07 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.37 -0.13 0.38 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.25 0.71 -0.00 -0.00 0.00 41 1 0.26 -0.09 0.78 0.01 -0.00 0.02 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.31 -0.37 0.76 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.30 0.31 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3300.5678 3304.1457 3724.0627 Red. masses -- 1.1011 1.0956 1.0666 Frc consts -- 7.0672 7.0475 8.7151 IR Inten -- 2.9450 7.2808 281.8593 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 0.06 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 0.97 -0.14 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.15 0.18 -0.37 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 0.63 0.03 0.77 0.00 -0.00 0.00 44 1 0.10 -0.63 0.63 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.02 0.05 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6241.06334******************** X 0.99935 0.03610 0.00165 Y -0.03273 0.88469 0.46503 Z 0.01533 -0.46478 0.88529 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01388 0.00297 0.00288 Rotational constants (GHZ): 0.28917 0.06198 0.05997 Zero-point vibrational energy 952712.8 (Joules/Mol) 227.70383 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.96 31.76 35.90 48.61 54.60 (Kelvin) 72.43 78.96 98.76 104.38 133.93 171.14 197.36 209.44 232.65 273.77 295.37 305.84 330.78 349.84 351.03 403.95 413.79 423.05 444.40 462.42 494.17 532.33 568.03 587.52 590.69 621.44 638.24 679.82 696.86 750.19 767.73 777.43 810.82 822.21 826.97 847.14 887.34 892.46 913.95 928.46 948.57 982.17 1002.74 1015.06 1041.49 1052.96 1074.13 1094.87 1124.56 1131.83 1133.53 1144.95 1225.41 1238.12 1241.92 1269.45 1275.46 1276.58 1336.41 1340.20 1351.94 1414.52 1422.27 1428.56 1434.10 1443.30 1462.68 1471.01 1494.69 1513.49 1531.80 1556.29 1571.73 1620.24 1638.01 1649.87 1659.64 1694.28 1709.26 1713.26 1734.64 1760.73 1786.95 1788.31 1799.80 1831.25 1849.84 1904.01 1919.31 1922.99 1936.81 1939.68 1952.59 1968.66 1983.13 2001.96 2022.89 2029.00 2049.07 2068.36 2106.09 2138.49 2154.87 2158.72 2168.14 2201.29 2213.59 2254.01 2295.99 2300.99 2319.81 2376.16 2423.81 2443.74 2464.58 3480.61 4449.85 4467.76 4489.66 4563.72 4599.15 4600.11 4649.85 4663.10 4672.13 4676.10 4683.41 4692.79 4703.34 4742.15 4748.78 4753.93 5358.10 Zero-point correction= 0.362869 (Hartree/Particle) Thermal correction to Energy= 0.389085 Thermal correction to Enthalpy= 0.390029 Thermal correction to Gibbs Free Energy= 0.302628 Sum of electronic and zero-point Energies= -1794.511193 Sum of electronic and thermal Energies= -1794.484978 Sum of electronic and thermal Enthalpies= -1794.484034 Sum of electronic and thermal Free Energies= -1794.571434 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.154 100.441 183.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.945 Vibrational 242.377 94.479 102.890 Vibration 1 0.593 1.987 7.805 Vibration 2 0.593 1.985 6.439 Vibration 3 0.593 1.985 6.195 Vibration 4 0.594 1.983 5.594 Vibration 5 0.594 1.982 5.363 Vibration 6 0.595 1.977 4.804 Vibration 7 0.596 1.976 4.633 Vibration 8 0.598 1.969 4.192 Vibration 9 0.599 1.967 4.083 Vibration 10 0.602 1.954 3.594 Vibration 11 0.609 1.934 3.117 Vibration 12 0.614 1.916 2.843 Vibration 13 0.617 1.907 2.729 Vibration 14 0.622 1.889 2.530 Vibration 15 0.634 1.853 2.225 Vibration 16 0.640 1.832 2.085 Vibration 17 0.644 1.822 2.021 Vibration 18 0.652 1.795 1.880 Vibration 19 0.659 1.774 1.780 Vibration 20 0.659 1.773 1.774 Vibration 21 0.680 1.709 1.529 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.685 1.451 Vibration 24 0.698 1.657 1.368 Vibration 25 0.707 1.633 1.303 Vibration 26 0.722 1.589 1.196 Vibration 27 0.742 1.534 1.080 Vibration 28 0.762 1.481 0.982 Vibration 29 0.773 1.452 0.932 Vibration 30 0.775 1.447 0.925 Vibration 31 0.793 1.401 0.852 Vibration 32 0.803 1.375 0.815 Vibration 33 0.829 1.311 0.731 Vibration 34 0.840 1.285 0.698 Vibration 35 0.876 1.203 0.607 Vibration 36 0.889 1.176 0.579 Vibration 37 0.895 1.161 0.565 Vibration 38 0.919 1.110 0.517 Vibration 39 0.928 1.093 0.501 Vibration 40 0.931 1.086 0.495 Vibration 41 0.946 1.056 0.469 Vibration 42 0.976 0.997 0.422 Vibration 43 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.632107-139 -139.199209 -320.518024 Total V=0 0.511523D+28 27.708865 63.802020 Vib (Bot) 0.664691-155 -155.177380 -357.309122 Vib (Bot) 1 0.186806D+02 1.271392 2.927488 Vib (Bot) 2 0.938450D+01 0.972411 2.239059 Vib (Bot) 3 0.830014D+01 0.919086 2.116273 Vib (Bot) 4 0.612669D+01 0.787226 1.812655 Vib (Bot) 5 0.545266D+01 0.736609 1.696104 Vib (Bot) 6 0.410655D+01 0.613477 1.412583 Vib (Bot) 7 0.376512D+01 0.575779 1.325781 Vib (Bot) 8 0.300511D+01 0.477860 1.100313 Vib (Bot) 9 0.284196D+01 0.453619 1.044496 Vib (Bot) 10 0.220754D+01 0.343908 0.791878 Vib (Bot) 11 0.171841D+01 0.235127 0.541400 Vib (Bot) 12 0.148345D+01 0.171274 0.394373 Vib (Bot) 13 0.139469D+01 0.144479 0.332675 Vib (Bot) 14 0.124962D+01 0.096778 0.222839 Vib (Bot) 15 0.105173D+01 0.021904 0.050437 Vib (Bot) 16 0.969283D+00 -0.013550 -0.031199 Vib (Bot) 17 0.933375D+00 -0.029944 -0.068948 Vib (Bot) 18 0.856736D+00 -0.067153 -0.154626 Vib (Bot) 19 0.805244D+00 -0.094073 -0.216610 Vib (Bot) 20 0.802220D+00 -0.095706 -0.220372 Vib (Bot) 21 0.684510D+00 -0.164620 -0.379052 Vib (Bot) 22 0.665800D+00 -0.176656 -0.406765 Vib (Bot) 23 0.648947D+00 -0.187791 -0.432405 Vib (Bot) 24 0.612604D+00 -0.212820 -0.490037 Vib (Bot) 25 0.584393D+00 -0.233295 -0.537182 Vib (Bot) 26 0.539439D+00 -0.268057 -0.617225 Vib (Bot) 27 0.492073D+00 -0.307971 -0.709129 Vib (Bot) 28 0.453173D+00 -0.343736 -0.791481 Vib (Bot) 29 0.433798D+00 -0.362712 -0.835175 Vib (Bot) 30 0.430765D+00 -0.365760 -0.842193 Vib (Bot) 31 0.402800D+00 -0.394911 -0.909315 Vib (Bot) 32 0.388583D+00 -0.410517 -0.945250 Vib (Bot) 33 0.356233D+00 -0.448265 -1.032169 Vib (Bot) 34 0.344016D+00 -0.463421 -1.067067 Vib (Bot) 35 0.309174D+00 -0.509797 -1.173850 Vib (Bot) 36 0.298713D+00 -0.524746 -1.208272 Vib (Bot) 37 0.293117D+00 -0.532959 -1.227183 Vib (Bot) 38 0.274838D+00 -0.560924 -1.291574 Vib (Bot) 39 0.268928D+00 -0.570363 -1.313310 Vib (Bot) 40 0.266504D+00 -0.574297 -1.322367 Vib (Bot) 41 0.256523D+00 -0.590873 -1.360536 Vib (Bot) 42 0.237937D+00 -0.623538 -1.435748 Vib (Bot) 43 0.235687D+00 -0.627664 -1.445249 Vib (V=0) 0.537891D+12 11.730694 27.010922 Vib (V=0) 1 0.191873D+02 1.283015 2.954251 Vib (V=0) 2 0.989781D+01 0.995539 2.292313 Vib (V=0) 3 0.881519D+01 0.945232 2.176476 Vib (V=0) 4 0.664706D+01 0.822630 1.894175 Vib (V=0) 5 0.597554D+01 0.776377 1.787674 Vib (V=0) 6 0.463688D+01 0.666225 1.534041 Vib (V=0) 7 0.429818D+01 0.633284 1.458191 Vib (V=0) 8 0.354642D+01 0.549790 1.265938 Vib (V=0) 9 0.338561D+01 0.529637 1.219535 Vib (V=0) 10 0.276346D+01 0.441452 1.016482 Vib (V=0) 11 0.228968D+01 0.359774 0.828410 Vib (V=0) 12 0.206545D+01 0.315015 0.725348 Vib (V=0) 13 0.198161D+01 0.297019 0.683910 Vib (V=0) 14 0.184594D+01 0.266217 0.612988 Vib (V=0) 15 0.166453D+01 0.221292 0.509544 Vib (V=0) 16 0.159065D+01 0.201574 0.464140 Vib (V=0) 17 0.155886D+01 0.192808 0.443956 Vib (V=0) 18 0.149197D+01 0.173759 0.400095 Vib (V=0) 19 0.144785D+01 0.160723 0.370079 Vib (V=0) 20 0.144528D+01 0.159953 0.368304 Vib (V=0) 21 0.134768D+01 0.129585 0.298381 Vib (V=0) 22 0.133264D+01 0.124713 0.287162 Vib (V=0) 23 0.131923D+01 0.120319 0.277045 Vib (V=0) 24 0.129075D+01 0.110842 0.255222 Vib (V=0) 25 0.126910D+01 0.103496 0.238308 Vib (V=0) 26 0.123552D+01 0.091851 0.211495 Vib (V=0) 27 0.120152D+01 0.079732 0.183591 Vib (V=0) 28 0.117481D+01 0.069967 0.161105 Vib (V=0) 29 0.116195D+01 0.065188 0.150102 Vib (V=0) 30 0.115997D+01 0.064446 0.148393 Vib (V=0) 31 0.114207D+01 0.057691 0.132838 Vib (V=0) 32 0.113324D+01 0.054323 0.125083 Vib (V=0) 33 0.111392D+01 0.046855 0.107889 Vib (V=0) 34 0.110692D+01 0.044115 0.101578 Vib (V=0) 35 0.108787D+01 0.036576 0.084220 Vib (V=0) 36 0.108243D+01 0.034401 0.079212 Vib (V=0) 37 0.107958D+01 0.033256 0.076576 Vib (V=0) 38 0.107056D+01 0.029610 0.068179 Vib (V=0) 39 0.106773D+01 0.028463 0.065539 Vib (V=0) 40 0.106659D+01 0.027997 0.064467 Vib (V=0) 41 0.106196D+01 0.026110 0.060121 Vib (V=0) 42 0.105373D+01 0.022728 0.052334 Vib (V=0) 43 0.105276D+01 0.022331 0.051420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.264745D+08 7.422828 17.091692 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000003035 -0.000001675 2 9 0.000000038 -0.000002326 -0.000000935 3 9 0.000000067 0.000001180 -0.000001068 4 8 -0.000000037 0.000001356 0.000000451 5 7 -0.000000082 -0.000001096 0.000002549 6 7 0.000000172 -0.000000163 -0.000001074 7 7 -0.000000272 0.000000248 0.000003355 8 7 -0.000000294 -0.000001186 0.000004127 9 7 -0.000000035 0.000002637 0.000001120 10 6 0.000000005 -0.000000027 -0.000000073 11 6 0.000000100 -0.000000447 -0.000001706 12 6 -0.000000126 -0.000001325 0.000001076 13 6 0.000000052 0.000000331 -0.000000406 14 6 0.000000188 0.000001030 -0.000002787 15 6 0.000000039 -0.000001049 -0.000001483 16 6 0.000000030 -0.000000857 -0.000000783 17 6 0.000000005 0.000001842 -0.000000191 18 6 0.000000090 -0.000001107 -0.000001004 19 6 0.000000056 -0.000000614 -0.000001012 20 6 0.000000042 0.000002146 -0.000000417 21 6 -0.000000179 -0.000001976 0.000002967 22 6 0.000000072 -0.000002603 -0.000001315 23 6 0.000000082 0.000000911 -0.000000865 24 6 -0.000000035 -0.000000276 -0.000000563 25 6 -0.000000268 0.000000186 0.000004237 26 6 -0.000000057 -0.000001105 -0.000000637 27 6 -0.000000027 0.000001234 0.000000128 28 6 0.000000051 -0.000000383 -0.000000045 29 6 -0.000000223 0.000002031 0.000000343 30 6 -0.000000140 0.000001175 0.000000412 31 6 0.000000229 0.000002095 0.000000656 32 1 0.000000152 -0.000001354 -0.000002225 33 1 -0.000000098 -0.000001343 0.000001440 34 1 -0.000000035 -0.000002469 0.000000591 35 1 0.000000156 0.000001921 -0.000002309 36 1 0.000000196 0.000001453 -0.000002986 37 1 0.000000253 0.000000654 -0.000003937 38 1 -0.000000085 0.000001491 0.000001559 39 1 0.000000007 0.000002775 0.000000116 40 1 0.000000072 -0.000001571 -0.000001342 41 1 0.000000041 0.000003310 -0.000000288 42 1 -0.000000158 -0.000003008 0.000002454 43 1 0.000000054 -0.000003571 -0.000001212 44 1 -0.000000326 0.000000997 0.000005217 45 1 0.000000064 -0.000002283 -0.000001067 46 1 0.000000036 0.000001859 0.000000080 47 1 0.000000053 -0.000000928 -0.000000287 48 1 -0.000000004 0.000003239 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005217 RMS 0.000001485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000330 RMS 0.000000033 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00175 0.00196 0.00272 0.00334 0.00498 Eigenvalues --- 0.00630 0.00851 0.01064 0.01435 0.01505 Eigenvalues --- 0.01520 0.01639 0.01713 0.01796 0.01813 Eigenvalues --- 0.01902 0.01926 0.02257 0.02268 0.02292 Eigenvalues --- 0.02408 0.02425 0.02473 0.02512 0.02532 Eigenvalues --- 0.02697 0.02800 0.02885 0.02887 0.03492 Eigenvalues --- 0.03776 0.03863 0.03888 0.04304 0.04405 Eigenvalues --- 0.04567 0.04636 0.04750 0.04902 0.05254 Eigenvalues --- 0.05551 0.05926 0.06321 0.06554 0.07484 Eigenvalues --- 0.07835 0.07881 0.08153 0.08390 0.09519 Eigenvalues --- 0.09780 0.10631 0.11140 0.11253 0.11530 Eigenvalues --- 0.11844 0.11952 0.11973 0.12363 0.12451 Eigenvalues --- 0.12662 0.13980 0.14859 0.15215 0.15665 Eigenvalues --- 0.16645 0.17541 0.17608 0.17713 0.18312 Eigenvalues --- 0.18449 0.18801 0.18923 0.19202 0.19432 Eigenvalues --- 0.19759 0.20136 0.20721 0.21749 0.21874 Eigenvalues --- 0.22706 0.23602 0.23726 0.24073 0.25771 Eigenvalues --- 0.25914 0.27559 0.27950 0.28769 0.30175 Eigenvalues --- 0.30438 0.30737 0.30804 0.31890 0.33498 Eigenvalues --- 0.34327 0.34944 0.34981 0.35220 0.35319 Eigenvalues --- 0.35478 0.35914 0.36655 0.36886 0.36959 Eigenvalues --- 0.37167 0.37450 0.37482 0.37613 0.37908 Eigenvalues --- 0.37955 0.38183 0.38471 0.38701 0.39042 Eigenvalues --- 0.41548 0.41988 0.43164 0.43616 0.43805 Eigenvalues --- 0.44599 0.45048 0.46184 0.46503 0.48334 Eigenvalues --- 0.48935 0.48950 0.49791 0.50363 0.50587 Eigenvalues --- 0.50864 0.52548 0.53480 0.55103 0.55213 Eigenvalues --- 0.60365 0.63656 1.32300 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30013 0.00000 0.00000 0.00000 0.00000 3.30013 R2 3.24380 0.00000 0.00000 0.00000 0.00000 3.24380 R3 2.55635 0.00000 0.00000 0.00000 0.00000 2.55635 R4 2.53004 0.00000 0.00000 0.00000 0.00000 2.53004 R5 2.65658 -0.00000 0.00000 0.00000 0.00000 2.65658 R6 1.83931 0.00000 0.00000 0.00000 0.00000 1.83931 R7 2.54868 0.00000 0.00000 0.00000 0.00000 2.54868 R8 2.73998 0.00000 0.00000 -0.00000 -0.00000 2.73998 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.44689 0.00000 0.00000 0.00000 0.00000 2.44689 R11 2.60810 -0.00000 0.00000 -0.00000 -0.00000 2.60810 R12 2.49862 0.00000 0.00000 -0.00000 -0.00000 2.49862 R13 2.49654 0.00000 0.00000 0.00000 0.00000 2.49654 R14 2.56058 0.00000 0.00000 0.00000 0.00000 2.56058 R15 2.18772 0.00000 0.00000 0.00000 0.00000 2.18772 R16 2.94036 -0.00000 0.00000 -0.00000 -0.00000 2.94036 R17 2.92462 0.00000 0.00000 0.00000 0.00000 2.92462 R18 2.89464 0.00000 0.00000 -0.00000 -0.00000 2.89464 R19 2.89261 -0.00000 0.00000 -0.00000 -0.00000 2.89261 R20 2.84788 -0.00000 0.00000 -0.00000 -0.00000 2.84788 R21 2.07006 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R22 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R23 2.05991 -0.00000 0.00000 -0.00000 -0.00000 2.05991 R24 2.63270 0.00000 0.00000 0.00000 0.00000 2.63270 R25 2.63689 -0.00000 0.00000 -0.00000 -0.00000 2.63689 R26 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R27 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06440 R28 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R29 2.61479 0.00000 0.00000 -0.00000 -0.00000 2.61479 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R32 2.58543 -0.00000 0.00000 -0.00000 -0.00000 2.58543 R33 2.78736 -0.00000 0.00000 -0.00000 -0.00000 2.78736 R34 2.62072 0.00000 0.00000 0.00000 0.00000 2.62072 R35 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R36 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R37 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04044 -0.00000 0.00000 0.00000 0.00000 2.04044 R40 2.64696 0.00000 0.00000 -0.00000 -0.00000 2.64696 R41 2.64636 -0.00000 0.00000 -0.00000 -0.00000 2.64636 R42 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04995 -0.00000 0.00000 0.00000 0.00000 2.04995 R45 2.62075 0.00000 0.00000 -0.00000 -0.00000 2.62075 R46 2.04802 -0.00000 0.00000 0.00000 0.00000 2.04802 R47 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R48 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R49 2.64346 0.00000 0.00000 0.00000 0.00000 2.64346 R50 2.04893 0.00000 0.00000 0.00000 0.00000 2.04893 R51 2.71825 0.00000 0.00000 0.00000 0.00000 2.71825 A1 1.55960 -0.00000 0.00000 -0.00000 -0.00000 1.55960 A2 1.87715 0.00000 0.00000 -0.00000 -0.00000 1.87715 A3 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A4 1.91227 -0.00000 0.00000 -0.00000 -0.00000 1.91227 A5 2.26531 0.00000 0.00000 -0.00000 -0.00000 2.26531 A6 1.95179 -0.00000 0.00000 -0.00000 -0.00000 1.95179 A7 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 A8 1.79098 0.00000 0.00000 0.00000 0.00000 1.79098 A9 1.87125 -0.00000 0.00000 -0.00000 -0.00000 1.87125 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.93022 -0.00000 0.00000 -0.00000 -0.00000 1.93022 A12 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A13 1.90944 -0.00000 0.00000 0.00000 0.00000 1.90944 A14 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A15 1.93892 -0.00000 0.00000 -0.00000 -0.00000 1.93892 A16 1.94742 0.00000 0.00000 -0.00000 -0.00000 1.94742 A17 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A18 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A19 1.91488 0.00000 0.00000 0.00000 0.00000 1.91488 A20 1.88321 -0.00000 0.00000 0.00000 0.00000 1.88321 A21 1.92855 0.00000 0.00000 0.00000 0.00000 1.92855 A22 1.90028 0.00000 0.00000 -0.00000 -0.00000 1.90028 A23 1.87846 0.00000 0.00000 0.00000 0.00000 1.87846 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95278 0.00000 0.00000 0.00000 0.00000 1.95278 A26 1.91212 -0.00000 0.00000 -0.00000 -0.00000 1.91212 A27 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A28 2.11412 -0.00000 0.00000 0.00000 0.00000 2.11412 A29 2.03510 -0.00000 0.00000 -0.00000 -0.00000 2.03510 A30 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A31 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A32 1.91959 0.00000 0.00000 -0.00000 -0.00000 1.91959 A33 1.90438 -0.00000 0.00000 0.00000 0.00000 1.90438 A34 1.89971 -0.00000 0.00000 -0.00000 -0.00000 1.89971 A35 1.89671 0.00000 0.00000 -0.00000 -0.00000 1.89671 A36 1.98866 -0.00000 0.00000 0.00000 0.00000 1.98866 A37 2.11485 -0.00000 0.00000 -0.00000 -0.00000 2.11485 A38 2.17967 0.00000 0.00000 -0.00000 -0.00000 2.17967 A39 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A40 2.04825 -0.00000 0.00000 0.00000 0.00000 2.04825 A41 2.16027 -0.00000 0.00000 0.00000 0.00000 2.16027 A42 2.12723 0.00000 0.00000 0.00000 0.00000 2.12723 A43 2.06030 -0.00000 0.00000 -0.00000 -0.00000 2.06030 A44 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A45 2.00295 0.00000 0.00000 0.00000 0.00000 2.00295 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20597 -0.00000 0.00000 -0.00000 -0.00000 2.20597 A48 2.04287 -0.00000 0.00000 -0.00000 -0.00000 2.04287 A49 2.11540 0.00000 0.00000 0.00000 0.00000 2.11540 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 A52 2.12569 -0.00000 0.00000 -0.00000 -0.00000 2.12569 A53 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A54 1.92654 -0.00000 0.00000 0.00000 0.00000 1.92654 A55 2.13899 -0.00000 0.00000 -0.00000 -0.00000 2.13899 A56 2.21764 0.00000 0.00000 0.00000 0.00000 2.21764 A57 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A58 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A59 2.25023 -0.00000 0.00000 -0.00000 -0.00000 2.25023 A60 2.06730 -0.00000 0.00000 -0.00000 -0.00000 2.06730 A61 2.08303 0.00000 0.00000 0.00000 0.00000 2.08303 A62 2.13286 0.00000 0.00000 0.00000 0.00000 2.13286 A63 2.11968 -0.00000 0.00000 -0.00000 -0.00000 2.11968 A64 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A65 2.08029 0.00000 0.00000 0.00000 0.00000 2.08029 A66 2.00261 -0.00000 0.00000 -0.00000 -0.00000 2.00261 A67 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A68 2.15619 0.00000 0.00000 0.00000 0.00000 2.15619 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A73 2.07461 -0.00000 0.00000 0.00000 0.00000 2.07461 A74 2.10421 -0.00000 0.00000 -0.00000 -0.00000 2.10421 A75 2.08771 -0.00000 0.00000 -0.00000 -0.00000 2.08771 A76 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A77 2.09121 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-0.00000 -1.02198 D11 1.05302 0.00000 0.00000 -0.00000 -0.00000 1.05302 D12 3.12429 0.00000 0.00000 -0.00000 -0.00000 3.12429 D13 1.96280 -0.00000 0.00000 -0.00000 -0.00000 1.96280 D14 -2.24538 -0.00000 0.00000 -0.00000 -0.00000 -2.24538 D15 -0.17411 -0.00000 0.00000 -0.00000 -0.00000 -0.17411 D16 -0.02108 0.00000 0.00000 -0.00000 -0.00000 -0.02108 D17 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12817 0.00000 0.00000 0.00000 0.00000 0.12817 D20 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D21 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D22 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D23 -3.13420 -0.00000 0.00000 0.00000 0.00000 -3.13420 D24 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D25 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D26 0.01677 -0.00000 0.00000 0.00000 0.00000 0.01677 D27 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D28 -0.00737 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.26081 D48 -3.03598 0.00000 0.00000 0.00000 0.00000 -3.03598 D49 0.10900 0.00000 0.00000 0.00000 0.00000 0.10900 D50 1.18990 0.00000 0.00000 0.00000 0.00000 1.18990 D51 -1.94830 0.00000 0.00000 0.00000 0.00000 -1.94830 D52 -0.92877 -0.00000 0.00000 0.00000 0.00000 -0.92877 D53 2.21621 -0.00000 0.00000 0.00000 0.00000 2.21621 D54 1.10973 0.00000 0.00000 0.00000 0.00000 1.10974 D55 -0.99054 0.00000 0.00000 0.00000 0.00000 -0.99054 D56 -3.08498 0.00000 0.00000 0.00000 0.00000 -3.08498 D57 -1.05509 -0.00000 0.00000 0.00000 0.00000 -1.05509 D58 3.12783 -0.00000 0.00000 0.00000 0.00000 3.12783 D59 1.03338 -0.00000 0.00000 0.00000 0.00000 1.03338 D60 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12394 D61 1.05897 0.00000 0.00000 0.00000 0.00000 1.05897 D62 -1.03547 0.00000 0.00000 0.00000 0.00000 -1.03547 D63 1.86267 0.00000 0.00000 0.00000 0.00000 1.86267 D64 -1.27728 0.00000 0.00000 0.00000 0.00000 -1.27728 D65 -2.26063 0.00000 0.00000 0.00000 0.00000 -2.26063 D66 0.88260 -0.00000 0.00000 -0.00000 -0.00000 0.88260 D67 -0.17240 0.00000 0.00000 0.00000 0.00000 -0.17240 D68 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 D69 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D70 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D71 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D72 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D73 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D74 0.00632 0.00000 0.00000 -0.00000 -0.00000 0.00632 D75 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D76 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D79 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D80 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D81 0.00173 0.00000 0.00000 -0.00000 -0.00000 0.00173 D82 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D83 3.13378 -0.00000 0.00000 -0.00000 -0.00000 3.13378 D84 -0.00802 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0.00000 0.02354 D103 0.00880 -0.00000 0.00000 0.00000 0.00000 0.00880 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13404 D106 -0.00530 0.00000 0.00000 -0.00000 -0.00000 -0.00530 D107 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D108 3.13662 -0.00000 0.00000 -0.00000 -0.00000 3.13662 D109 -0.00448 0.00000 0.00000 -0.00000 -0.00000 -0.00448 D110 -3.13908 0.00000 0.00000 0.00000 0.00000 -3.13908 D111 3.12288 -0.00000 0.00000 -0.00000 -0.00000 3.12288 D112 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D113 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D116 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D117 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D118 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D119 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D120 -0.00504 -0.00000 0.00000 -0.00000 -0.00000 -0.00504 D121 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D122 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D123 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D124 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 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 0.000015 0.000004 NO Predicted change in Energy=-3.102196D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7464 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7165 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3388 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4058 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3426 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2948 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3801 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3222 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.355 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,11) 1.556 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5476 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.507 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0954 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0929 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0901 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3932 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3954 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0904 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0924 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0921 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3837 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3682 -DE/DX = 0.0 ! ! R33 R(18,24) 1.475 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3868 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3855 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4007 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4004 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0848 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0838 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3998 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0842 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3989 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4384 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3583 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.553 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1454 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5652 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.793 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8294 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6834 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6155 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2149 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9416 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5937 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.092 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4029 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5367 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0917 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5789 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4508 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9834 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.7144 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9001 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4978 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.878 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6276 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3537 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.8862 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5563 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.267 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1302 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6026 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.6546 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5365 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9842 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.1129 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8454 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6737 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.942 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.172 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8859 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8683 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3561 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7741 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8812 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0466 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0701 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7608 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8442 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3929 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0479 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.2034 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7486 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4902 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7932 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7166 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3825 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5551 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0616 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1078 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.961 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9287 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4473 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3489 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2038 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.4488 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3596 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1917 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.741 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7177 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5405 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6783 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2505 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0661 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.5711 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8663 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.5625 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6169 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5645 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8173 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7025 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5312 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7663 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.2376 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8132 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9488 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.953 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.369 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.5467 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3831 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0852 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.1933 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.0786 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.6006 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5494 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8657 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.5552 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.3336 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0089 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.4601 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.651 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.9758 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.208 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1033 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9678 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.3435 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2416 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.6705 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0674 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5766 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2711 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4138 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9611 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3677 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4221 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8995 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1713 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.9519 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.5695 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5426 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.4194 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0592 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.798 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.0788 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.6002 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0459 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1609 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0474 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6502 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.143 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.7435 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6679 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8747 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2388 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -173.9488 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 6.2454 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 68.1764 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.6293 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.2145 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.9797 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.5831 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.7535 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.7563 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.4521 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.2113 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.2084 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9887 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6747 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.3282 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.7233 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.1828 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.5248 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5692 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8776 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2163 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4981 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9679 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6879 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1539 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8264 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3622 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0101 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4541 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7176 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1647 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1771 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7053 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.099 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9133 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5525 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4598 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3418 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0721 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8077 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.3938 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.1864 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.8328 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.3673 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.6135 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9413 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0571 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.177 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8246 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9267 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0749 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0613 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9371 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4768 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3488 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.504 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6704 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5675 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3035 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4137 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7152 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2565 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8561 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9276 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.672 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0784 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8414 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9472 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0275 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0858 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8915 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5168 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2888 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1745 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9798 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9052 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.265788D+01 0.675565D+01 0.225344D+02 x -0.172912D+01 -0.439498D+01 -0.146601D+02 y -0.108897D+01 -0.276789D+01 -0.923269D+01 z 0.169959D+01 0.431992D+01 0.144097D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.316272D+03 0.468667D+02 0.521462D+02 aniso 0.230460D+03 0.341507D+02 0.379978D+02 xx 0.437658D+03 0.648542D+02 0.721600D+02 yx 0.270250D+02 0.400469D+01 0.445582D+01 yy 0.199405D+03 0.295488D+02 0.328774D+02 zx -0.260415D+02 -0.385895D+01 -0.429366D+01 zy -0.457062D+02 -0.677296D+01 -0.753593D+01 zz 0.311753D+03 0.461971D+02 0.514012D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.73745850 -0.87079504 3.45504102 9 -2.54818711 0.92165330 7.17506364 9 -11.24027512 -0.66142958 7.52684841 8 -2.71266898 -0.22556698 -0.75295213 7 -2.72236662 4.66623142 2.06736771 7 2.80998718 -2.06846621 -0.82075892 7 -4.02606281 4.98797390 -0.09887832 7 -5.45791863 7.64897786 2.90508251 7 9.80306381 -2.61768951 -13.37895431 6 -2.20732994 0.04492016 1.84105796 6 -0.39998778 -2.14378274 2.60840301 6 -0.90735978 2.62582947 2.29093104 6 -4.65206762 -0.14257161 3.37958382 6 -1.45587420 -4.70541103 1.77753318 6 2.21072228 -1.77208962 1.53302416 6 -4.71617519 0.29313814 5.97518591 6 -6.94063408 -0.77237519 2.23110664 6 5.33682203 -1.58285713 -1.24674765 6 -6.88888081 0.13892632 7.42179789 6 -9.17791469 -0.95754378 3.60145569 6 -3.61894567 6.24354337 3.84084280 6 6.67707315 -0.89715119 0.85515174 6 -9.10653536 -0.49512860 6.17754321 6 6.33238627 -1.81580310 -3.83980384 6 -5.63978654 6.80044663 0.49603792 6 8.93300141 -1.76530751 -4.33037016 6 4.64333202 -2.09292994 -5.85809497 6 9.83459997 -1.96628217 -6.78075498 6 5.52675946 -2.29902977 -8.31683831 6 8.12776118 -2.23255345 -8.78400124 6 9.05507120 -2.44627945 -11.33023318 1 -0.25215092 -2.08564673 4.67235863 1 0.55787076 2.87472084 0.85683873 1 -0.06371351 2.74409888 4.16642631 1 -1.57043730 -4.77385834 -0.27864885 1 -3.33867558 -5.00406159 2.56974811 1 -0.21737211 -6.22301115 2.42706059 1 -3.45577969 1.35095644 -1.34067118 1 -6.93839607 -1.13738007 0.21599787 1 -6.85005074 0.50255074 9.43464986 1 -10.95247984 -1.44918391 2.70761224 1 -2.87409598 6.29709386 5.74261175 1 8.65005564 -0.40114038 1.01234871 1 -6.97927305 7.53242922 -0.85961188 1 10.27181007 -1.59294603 -2.78758741 1 2.63369024 -2.13958552 -5.46626156 1 11.84840798 -1.93119624 -7.15605763 1 4.21770725 -2.50869449 -9.87905971 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.265788D+01 0.675565D+01 0.225344D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.265788D+01 0.675565D+01 0.225344D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.316272D+03 0.468667D+02 0.521462D+02 aniso 0.230460D+03 0.341507D+02 0.379978D+02 xx 0.356087D+03 0.527666D+02 0.587108D+02 yx -0.888629D+01 -0.131681D+01 -0.146515D+01 yy 0.186526D+03 0.276402D+02 0.307539D+02 zx -0.580004D+02 -0.859478D+01 -0.956298D+01 zy 0.317402D+02 0.470342D+01 0.523326D+01 zz 0.406204D+03 0.601932D+02 0.669739D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\15-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7452475267,-1.570301 4782,2.6112661881\F,-3.5497409801,-0.8986263106,1.7505070092\F,-6.9468 799413,-0.9790314757,-1.4660525012\O,-0.7862856553,0.2894894472,-1.237 5651601\N,-2.181889364,2.002419631,0.7740478588\N,1.5636269073,-1.0463 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