Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-118389.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= 118391. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00902 SCF Done: E(RM062X) = -1794.87897560 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96889 -25.28696 -25.27510 -19.64766 -14.86453 Alpha occ. eigenvalues -- -14.80427 -14.77341 -14.77182 -14.76413 -10.65537 Alpha occ. eigenvalues -- -10.65101 -10.63765 -10.62897 -10.62763 -10.60823 Alpha occ. eigenvalues -- -10.60807 -10.60094 -10.60000 -10.59847 -10.59262 Alpha occ. eigenvalues -- -10.58487 -10.58078 -10.57884 -10.57761 -10.57453 Alpha occ. eigenvalues -- -10.57268 -10.57145 -10.57099 -10.56655 -10.56494 Alpha occ. eigenvalues -- -10.54122 -8.31508 -6.23478 -6.23257 -6.23073 Alpha occ. eigenvalues -- -1.38284 -1.37660 -1.21556 -1.16443 -1.09038 Alpha occ. eigenvalues -- -1.02604 -1.02302 -0.98828 -0.98538 -0.96035 Alpha occ. eigenvalues -- -0.93004 -0.90591 -0.89896 -0.87210 -0.86577 Alpha occ. eigenvalues -- -0.86404 -0.84348 -0.82300 -0.76594 -0.74414 Alpha occ. eigenvalues -- -0.73080 -0.72705 -0.72446 -0.71398 -0.69293 Alpha occ. eigenvalues -- -0.68620 -0.67060 -0.65537 -0.63888 -0.63006 Alpha occ. eigenvalues -- -0.62404 -0.61747 -0.60677 -0.59619 -0.58103 Alpha occ. eigenvalues -- -0.57668 -0.57260 -0.56724 -0.55608 -0.54698 Alpha occ. eigenvalues -- -0.54099 -0.53741 -0.52835 -0.52356 -0.51386 Alpha occ. eigenvalues -- -0.51077 -0.50807 -0.50430 -0.50135 -0.49356 Alpha occ. eigenvalues -- -0.48449 -0.47546 -0.47173 -0.46868 -0.46103 Alpha occ. eigenvalues -- -0.44932 -0.44692 -0.43979 -0.43396 -0.43141 Alpha occ. eigenvalues -- -0.42955 -0.42826 -0.42213 -0.41947 -0.41311 Alpha occ. eigenvalues -- -0.40089 -0.39704 -0.37361 -0.36528 -0.35771 Alpha occ. eigenvalues -- -0.35463 -0.34252 -0.34127 -0.33283 -0.32593 Alpha occ. eigenvalues -- -0.31961 -0.30521 -0.27994 Alpha virt. eigenvalues -- -0.03327 0.00397 0.01497 0.01884 0.02772 Alpha virt. eigenvalues -- 0.03912 0.04725 0.07974 0.08015 0.08837 Alpha virt. eigenvalues -- 0.12084 0.12619 0.13428 0.14366 0.15118 Alpha virt. eigenvalues -- 0.15703 0.16119 0.16924 0.17601 0.18334 Alpha virt. eigenvalues -- 0.18657 0.19028 0.19098 0.19645 0.20392 Alpha virt. eigenvalues -- 0.21020 0.21068 0.21369 0.22344 0.22856 Alpha virt. eigenvalues -- 0.23002 0.23385 0.24386 0.24614 0.25036 Alpha virt. eigenvalues -- 0.25528 0.25978 0.26293 0.27295 0.28796 Alpha virt. eigenvalues -- 0.29264 0.29431 0.29832 0.30961 0.31433 Alpha virt. eigenvalues -- 0.32838 0.33508 0.33865 0.34497 0.36154 Alpha virt. eigenvalues -- 0.36770 0.37135 0.38275 0.39355 0.40831 Alpha virt. eigenvalues -- 0.41564 0.41998 0.42791 0.44355 0.44600 Alpha virt. eigenvalues -- 0.47590 0.47808 0.48602 0.49597 0.52440 Alpha virt. eigenvalues -- 0.52825 0.54063 0.54166 0.54917 0.55829 Alpha virt. eigenvalues -- 0.55985 0.56211 0.56781 0.57235 0.57998 Alpha virt. eigenvalues -- 0.58289 0.58978 0.59181 0.59347 0.60331 Alpha virt. eigenvalues -- 0.60537 0.61490 0.61889 0.62426 0.62524 Alpha virt. eigenvalues -- 0.62824 0.63166 0.63709 0.63917 0.64432 Alpha virt. eigenvalues -- 0.65496 0.65633 0.66285 0.66532 0.67486 Alpha virt. eigenvalues -- 0.67908 0.69292 0.69741 0.70190 0.70253 Alpha virt. eigenvalues -- 0.70514 0.70832 0.71174 0.71561 0.72501 Alpha virt. eigenvalues -- 0.73171 0.74638 0.75341 0.76244 0.77033 Alpha virt. eigenvalues -- 0.77434 0.78014 0.78868 0.79696 0.80489 Alpha virt. eigenvalues -- 0.81089 0.81882 0.82677 0.83009 0.83263 Alpha virt. eigenvalues -- 0.83482 0.84033 0.84228 0.85023 0.85548 Alpha virt. eigenvalues -- 0.86408 0.87010 0.87431 0.87888 0.88200 Alpha virt. eigenvalues -- 0.88766 0.89008 0.89313 0.90190 0.90766 Alpha virt. eigenvalues -- 0.91339 0.91473 0.92360 0.92523 0.92801 Alpha virt. eigenvalues -- 0.93453 0.93830 0.94880 0.95083 0.95403 Alpha virt. eigenvalues -- 0.96559 0.97836 0.98042 0.99207 0.99803 Alpha virt. eigenvalues -- 1.00013 1.00880 1.02043 1.02576 1.03354 Alpha virt. eigenvalues -- 1.03843 1.04289 1.04944 1.05924 1.06616 Alpha virt. eigenvalues -- 1.07971 1.08620 1.09147 1.11008 1.12692 Alpha virt. eigenvalues -- 1.14251 1.15338 1.16476 1.17219 1.18475 Alpha virt. eigenvalues -- 1.19072 1.19807 1.20744 1.21116 1.21761 Alpha virt. eigenvalues -- 1.23017 1.24026 1.25443 1.27011 1.27300 Alpha virt. eigenvalues -- 1.27865 1.28684 1.29014 1.30002 1.31416 Alpha virt. eigenvalues -- 1.31954 1.32709 1.34316 1.35463 1.36634 Alpha virt. eigenvalues -- 1.36991 1.37800 1.39045 1.39717 1.41087 Alpha virt. eigenvalues -- 1.41622 1.42032 1.42238 1.43000 1.43341 Alpha virt. eigenvalues -- 1.43652 1.43770 1.44271 1.44991 1.45779 Alpha virt. eigenvalues -- 1.47897 1.48254 1.48737 1.49208 1.49342 Alpha virt. eigenvalues -- 1.50195 1.51636 1.52544 1.54018 1.54479 Alpha virt. eigenvalues -- 1.55729 1.56701 1.57203 1.57819 1.58712 Alpha virt. eigenvalues -- 1.60959 1.63338 1.65772 1.65828 1.67088 Alpha virt. eigenvalues -- 1.68155 1.70250 1.71418 1.72317 1.74119 Alpha virt. eigenvalues -- 1.76190 1.76915 1.78680 1.78996 1.79861 Alpha virt. eigenvalues -- 1.80756 1.80842 1.81943 1.82486 1.83772 Alpha virt. eigenvalues -- 1.84396 1.84842 1.85525 1.85840 1.86159 Alpha virt. eigenvalues -- 1.87368 1.87567 1.89034 1.89763 1.90438 Alpha virt. eigenvalues -- 1.91028 1.91531 1.92876 1.94464 1.95858 Alpha virt. eigenvalues -- 1.96081 1.96952 1.97010 1.97460 1.97620 Alpha virt. eigenvalues -- 1.98194 1.98384 1.99831 2.00231 2.01019 Alpha virt. eigenvalues -- 2.01198 2.01488 2.02733 2.03149 2.04184 Alpha virt. eigenvalues -- 2.04963 2.05420 2.05735 2.07922 2.08989 Alpha virt. eigenvalues -- 2.09382 2.09802 2.10390 2.10882 2.11665 Alpha virt. eigenvalues -- 2.12989 2.13547 2.14120 2.14414 2.15628 Alpha virt. eigenvalues -- 2.16407 2.16734 2.18859 2.19579 2.20081 Alpha virt. eigenvalues -- 2.21926 2.22323 2.24602 2.25100 2.26130 Alpha virt. eigenvalues -- 2.27092 2.27977 2.28213 2.28967 2.29524 Alpha virt. eigenvalues -- 2.30479 2.30634 2.31195 2.32141 2.32247 Alpha virt. eigenvalues -- 2.33142 2.34444 2.34510 2.36135 2.36418 Alpha virt. eigenvalues -- 2.38223 2.38573 2.38705 2.40331 2.40801 Alpha virt. eigenvalues -- 2.41945 2.42277 2.42864 2.43694 2.44320 Alpha virt. eigenvalues -- 2.44863 2.46594 2.47517 2.48133 2.49085 Alpha virt. eigenvalues -- 2.50145 2.51059 2.51726 2.52051 2.53215 Alpha virt. eigenvalues -- 2.53702 2.55087 2.55851 2.55923 2.57462 Alpha virt. eigenvalues -- 2.58756 2.59456 2.59937 2.60357 2.60592 Alpha virt. eigenvalues -- 2.60933 2.61441 2.62221 2.63602 2.64334 Alpha virt. eigenvalues -- 2.64810 2.66390 2.66793 2.67622 2.67984 Alpha virt. eigenvalues -- 2.68553 2.70264 2.70877 2.70960 2.71522 Alpha virt. eigenvalues -- 2.73898 2.74760 2.76423 2.77017 2.78151 Alpha virt. eigenvalues -- 2.78400 2.79696 2.81042 2.81748 2.84311 Alpha virt. eigenvalues -- 2.84757 2.85893 2.86151 2.87831 2.89643 Alpha virt. eigenvalues -- 2.90441 2.92212 2.92532 2.94243 2.96357 Alpha virt. eigenvalues -- 2.98445 2.99020 3.02677 3.05617 3.05790 Alpha virt. eigenvalues -- 3.06320 3.08359 3.10736 3.11650 3.13344 Alpha virt. eigenvalues -- 3.16130 3.18173 3.19733 3.20143 3.20190 Alpha virt. eigenvalues -- 3.22325 3.24047 3.26351 3.29518 3.30482 Alpha virt. eigenvalues -- 3.35264 3.35719 3.37407 3.39279 3.45151 Alpha virt. eigenvalues -- 3.45516 3.46180 3.47073 3.49790 3.51045 Alpha virt. eigenvalues -- 3.51725 3.55667 3.57475 3.77541 3.81964 Alpha virt. eigenvalues -- 3.82804 4.00957 4.04241 4.06902 4.09897 Alpha virt. eigenvalues -- 4.10235 4.11702 4.15168 4.16709 4.17113 Alpha virt. eigenvalues -- 4.18634 4.20158 4.24938 4.29534 4.33623 Alpha virt. eigenvalues -- 4.37853 4.38303 4.43054 4.43664 4.45150 Alpha virt. eigenvalues -- 4.45807 4.50189 4.53598 4.61864 4.64878 Alpha virt. eigenvalues -- 4.65299 4.77536 4.87866 4.91645 5.33541 Alpha virt. eigenvalues -- 5.75831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329850 -0.000084 -0.000000 0.000073 0.000112 -0.089173 2 F -0.000084 9.119503 -0.000001 0.000016 -0.001606 -0.000001 3 F -0.000000 -0.000001 9.092879 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.248545 -0.004338 0.002850 5 N 0.000112 -0.001606 -0.000000 -0.004338 6.800830 0.000012 6 N -0.089173 -0.000001 -0.000000 0.002850 0.000012 6.893606 7 N -0.000002 -0.000007 -0.000000 -0.013068 0.260703 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083788 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003895 0.001171 0.000000 0.227345 -0.044412 -0.003449 11 C -0.062073 -0.005266 -0.000000 -0.066841 0.003863 -0.065637 12 C 0.003587 -0.001137 -0.000000 -0.049131 0.232864 -0.003472 13 C -0.000246 -0.061064 0.000033 -0.061475 -0.015585 0.000020 14 C 0.003396 0.000087 -0.000000 -0.003651 -0.000094 -0.006460 15 C 0.316306 -0.000028 0.000000 -0.002882 0.000467 0.457208 16 C -0.000061 0.268734 0.003206 0.003065 0.000577 -0.000001 17 C 0.000004 0.002868 0.003127 -0.007361 0.000288 0.000003 18 C -0.084240 -0.000000 0.000000 0.000312 -0.000005 0.437358 19 C -0.000001 -0.039716 -0.039414 -0.000048 0.000041 0.000000 20 C -0.000000 -0.000013 -0.042463 0.000904 0.000017 0.000000 21 C -0.000003 0.000787 0.000000 -0.000178 0.382493 -0.000000 22 C 0.323085 0.000000 0.000000 -0.000013 -0.000001 -0.117887 23 C -0.000000 0.002396 0.286975 -0.000016 0.000018 0.000000 24 C 0.003800 0.000000 -0.000000 0.000021 -0.000000 -0.070953 25 C 0.000000 -0.000002 0.000000 0.000164 -0.119775 -0.000000 26 C 0.000230 0.000000 0.000000 0.000000 0.000000 0.004834 27 C 0.000107 -0.000000 0.000000 -0.000099 0.000000 -0.008968 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000756 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 -0.001021 0.010233 0.000000 0.003166 0.000007 0.003811 33 H -0.002179 0.000200 0.000000 -0.000497 -0.037182 0.001629 34 H 0.002063 0.008651 0.000000 0.003549 -0.032847 0.000211 35 H 0.000222 -0.000001 -0.000000 0.006750 -0.000002 0.007507 36 H -0.000160 0.000005 0.000000 -0.000446 -0.000001 0.000284 37 H 0.000811 0.000000 0.000000 0.000225 0.000001 -0.000329 38 H 0.000006 0.000002 0.000000 0.293323 -0.006349 -0.000007 39 H -0.000000 -0.000020 -0.000021 0.016767 0.000033 -0.000000 40 H 0.000000 -0.000778 -0.001738 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001122 0.000003 -0.000001 0.000000 42 H -0.000000 0.001753 -0.000000 -0.000000 -0.043297 -0.000000 43 H -0.029127 0.000000 -0.000000 -0.000000 0.000000 0.003899 44 H 0.000000 -0.000000 0.000000 0.000003 0.004963 0.000000 45 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000101 -0.000000 -0.000000 0.000425 -0.000000 0.014351 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 -0.003895 -0.062073 0.003587 2 F -0.000007 0.000027 0.000000 0.001171 -0.005266 -0.001137 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013068 -0.000009 -0.000000 0.227345 -0.066841 -0.049131 5 N 0.260703 -0.083788 0.000000 -0.044412 0.003863 0.232864 6 N 0.000002 0.000000 -0.000000 -0.003449 -0.065637 -0.003472 7 N 6.846518 -0.068064 -0.000000 -0.000265 0.000075 -0.058900 8 N -0.068064 6.757375 0.000000 -0.000122 0.000000 0.005355 9 N -0.000000 0.000000 6.710782 -0.000000 0.000000 0.000000 10 C -0.000265 -0.000122 -0.000000 4.936003 0.355213 0.340349 11 C 0.000075 0.000000 0.000000 0.355213 5.124716 -0.054564 12 C -0.058900 0.005355 0.000000 0.340349 -0.054564 5.028815 13 C -0.000998 -0.000780 -0.000000 0.284247 -0.070937 -0.071503 14 C -0.000001 -0.000000 -0.000000 -0.045588 0.358044 0.005438 15 C -0.000019 0.000000 0.000000 -0.044545 0.319567 -0.008558 16 C 0.000077 -0.000325 0.000000 -0.047674 0.001056 -0.005329 17 C 0.000784 -0.000119 -0.000000 -0.042130 -0.004201 0.004299 18 C 0.000000 -0.000000 -0.000000 0.000312 0.004868 -0.000161 19 C -0.000003 -0.000039 0.000000 0.005345 0.000137 -0.000128 20 C -0.000083 0.000021 0.000000 0.005441 -0.000071 -0.000084 21 C -0.111375 0.509591 0.000000 -0.002335 -0.000009 -0.035473 22 C 0.000000 -0.000000 -0.000000 0.000073 0.002728 -0.000291 23 C 0.000007 -0.000002 0.000000 -0.000054 -0.000002 0.000001 24 C 0.000000 0.000000 0.000012 -0.000004 -0.000081 0.000012 25 C 0.469756 0.460234 0.000000 0.000502 0.000008 0.008420 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000095 -0.000002 -0.000018 0.000000 28 C -0.000000 -0.000000 0.000393 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000449 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.099073 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.896644 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034717 0.388037 -0.004758 33 H 0.000307 -0.000198 -0.000000 -0.038473 -0.008609 0.383431 34 H 0.004023 0.000249 0.000000 -0.028110 -0.001889 0.374206 35 H 0.000001 0.000000 -0.000000 -0.008198 -0.032775 0.000238 36 H 0.000000 -0.000000 0.000000 -0.006701 -0.033844 0.000064 37 H 0.000000 0.000000 0.000000 0.004676 -0.031678 -0.000069 38 H 0.042445 0.000207 -0.000000 -0.031825 0.006739 -0.007170 39 H -0.000033 -0.000001 -0.000000 -0.012211 -0.000120 0.000509 40 H 0.000000 -0.000000 0.000000 -0.000081 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002685 -0.027267 0.000000 -0.000021 0.000008 0.001660 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000033 0.000000 44 H -0.047233 -0.040202 -0.000000 0.000005 0.000000 -0.000133 45 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000061 -0.000001 47 H -0.000000 -0.000000 0.000561 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000540 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000246 0.003396 0.316306 -0.000061 0.000004 -0.084240 2 F -0.061064 0.000087 -0.000028 0.268734 0.002868 -0.000000 3 F 0.000033 -0.000000 0.000000 0.003206 0.003127 0.000000 4 O -0.061475 -0.003651 -0.002882 0.003065 -0.007361 0.000312 5 N -0.015585 -0.000094 0.000467 0.000577 0.000288 -0.000005 6 N 0.000020 -0.006460 0.457208 -0.000001 0.000003 0.437358 7 N -0.000998 -0.000001 -0.000019 0.000077 0.000784 0.000000 8 N -0.000780 -0.000000 0.000000 -0.000325 -0.000119 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.284247 -0.045588 -0.044545 -0.047674 -0.042130 0.000312 11 C -0.070937 0.358044 0.319567 0.001056 -0.004201 0.004868 12 C -0.071503 0.005438 -0.008558 -0.005329 0.004299 -0.000161 13 C 5.217191 -0.011877 0.006040 0.445902 0.518178 0.000013 14 C -0.011877 4.963372 -0.054447 -0.000678 0.000180 0.000272 15 C 0.006040 -0.054447 5.137710 0.000146 -0.000135 -0.071351 16 C 0.445902 -0.000678 0.000146 4.621987 -0.019959 -0.000000 17 C 0.518178 0.000180 -0.000135 -0.019959 4.933048 -0.000000 18 C 0.000013 0.000272 -0.071351 -0.000000 -0.000000 4.709679 19 C -0.080441 -0.000033 -0.000000 0.468361 -0.037578 0.000000 20 C -0.042594 -0.000038 0.000002 -0.034922 0.462865 -0.000000 21 C 0.002847 -0.000000 -0.000006 0.003935 -0.000170 0.000000 22 C -0.000001 -0.000062 -0.070831 0.000000 -0.000000 0.523381 23 C -0.029344 0.000016 0.000000 -0.005039 -0.013710 0.000000 24 C 0.000000 -0.000011 0.013751 0.000000 -0.000000 0.340195 25 C 0.000879 0.000000 0.000000 0.000022 0.000751 -0.000000 26 C 0.000000 -0.000000 -0.000078 -0.000000 -0.000000 -0.049131 27 C -0.000000 -0.000006 -0.000146 0.000000 0.000000 -0.039757 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006561 29 C -0.000000 -0.000000 -0.000020 0.000000 0.000000 0.006797 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000598 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 32 H -0.010601 -0.031574 -0.037309 0.001095 0.000212 -0.000096 33 H 0.006172 -0.000169 0.003579 0.000129 -0.000085 0.001209 34 H -0.004083 -0.000033 0.000672 0.001419 -0.000473 -0.000015 35 H -0.000424 0.395841 -0.010476 -0.000023 0.000423 0.000111 36 H 0.007027 0.385561 0.005928 0.000539 0.001671 -0.000003 37 H 0.000063 0.389421 -0.002089 0.000031 0.000002 -0.000081 38 H 0.000310 -0.000060 -0.000049 0.000101 0.000436 -0.000001 39 H -0.037029 0.000405 -0.000023 0.004592 0.373855 -0.000000 40 H 0.005155 0.000000 -0.000000 -0.026105 -0.000173 -0.000000 41 H 0.003433 -0.000001 -0.000000 0.000311 -0.028931 -0.000000 42 H -0.000011 -0.000000 0.000001 -0.000172 -0.000010 -0.000000 43 H -0.000000 0.000001 0.002223 -0.000000 0.000000 -0.004972 44 H 0.000011 0.000000 -0.000000 0.000001 0.000013 0.000000 45 H 0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.010398 46 H 0.000000 0.000001 -0.000331 -0.000000 0.000000 -0.010714 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000162 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000162 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.323085 -0.000000 0.003800 2 F -0.039716 -0.000013 0.000787 0.000000 0.002396 0.000000 3 F -0.039414 -0.042463 0.000000 0.000000 0.286975 -0.000000 4 O -0.000048 0.000904 -0.000178 -0.000013 -0.000016 0.000021 5 N 0.000041 0.000017 0.382493 -0.000001 0.000018 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.117887 0.000000 -0.070953 7 N -0.000003 -0.000083 -0.111375 0.000000 0.000007 0.000000 8 N -0.000039 0.000021 0.509591 -0.000000 -0.000002 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005345 0.005441 -0.002335 0.000073 -0.000054 -0.000004 11 C 0.000137 -0.000071 -0.000009 0.002728 -0.000002 -0.000081 12 C -0.000128 -0.000084 -0.035473 -0.000291 0.000001 0.000012 13 C -0.080441 -0.042594 0.002847 -0.000001 -0.029344 0.000000 14 C -0.000033 -0.000038 -0.000000 -0.000062 0.000016 -0.000011 15 C -0.000000 0.000002 -0.000006 -0.070831 0.000000 0.013751 16 C 0.468361 -0.034922 0.003935 0.000000 -0.005039 0.000000 17 C -0.037578 0.462865 -0.000170 -0.000000 -0.013710 -0.000000 18 C 0.000000 -0.000000 0.000000 0.523381 0.000000 0.340195 19 C 5.192320 -0.086117 0.000183 0.000000 0.471602 0.000000 20 C -0.086117 5.043589 0.000035 0.000000 0.521212 -0.000000 21 C 0.000183 0.000035 4.701160 0.000000 -0.000099 -0.000000 22 C 0.000000 0.000000 0.000000 5.434481 -0.000000 -0.076949 23 C 0.471602 0.521212 -0.000099 -0.000000 4.470685 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076949 -0.000000 4.830256 25 C -0.000022 -0.000027 -0.125076 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.018817 0.000000 0.551787 27 C -0.000000 0.000000 0.000000 0.012289 -0.000000 0.502621 28 C -0.000000 0.000000 0.000000 0.000189 -0.000000 -0.028033 29 C -0.000000 0.000000 0.000000 -0.000222 0.000000 -0.030468 30 C 0.000000 -0.000000 -0.000000 -0.000001 0.000000 -0.025046 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001063 32 H 0.000134 0.000032 -0.000016 0.000088 -0.000025 0.000003 33 H 0.000003 0.000001 0.002126 -0.000050 -0.000000 -0.000027 34 H 0.000335 0.000005 -0.001876 -0.000084 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000031 -0.000000 -0.000034 36 H -0.000116 0.000017 0.000000 0.000002 -0.000011 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000051 -0.000000 0.000001 38 H 0.000006 -0.000062 0.000900 0.000001 -0.000005 -0.000001 39 H 0.000241 -0.027079 -0.000001 0.000000 0.002790 -0.000000 40 H 0.361115 0.005219 0.000009 0.000000 -0.026463 -0.000000 41 H 0.005505 0.371929 0.000000 0.000000 -0.032032 -0.000000 42 H -0.000044 0.000006 0.394238 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.364438 0.000000 -0.006363 44 H 0.000000 0.000001 0.006044 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004741 0.000000 -0.034809 46 H 0.000000 -0.000000 -0.000000 0.000644 0.000000 -0.039387 47 H -0.000000 0.000000 -0.000000 0.000004 0.000000 0.002547 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.002780 25 26 27 28 29 30 1 S 0.000000 0.000230 0.000107 -0.000001 0.000016 -0.000001 2 F -0.000002 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 0.000164 0.000000 -0.000099 -0.000000 -0.000000 0.000000 5 N -0.119775 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004834 -0.008968 -0.000117 0.000756 -0.000012 7 N 0.469756 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.460234 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000097 -0.000095 0.000393 0.000449 -0.099073 10 C 0.000502 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000018 -0.000000 -0.000000 0.000000 12 C 0.008420 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000879 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000078 -0.000146 0.000003 -0.000020 0.000001 16 C 0.000022 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000751 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.049131 -0.039757 0.006561 0.006797 0.000598 19 C -0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000027 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.125076 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.018817 0.012289 0.000189 -0.000222 -0.000001 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.551787 0.502621 -0.028033 -0.030468 -0.025046 25 C 4.679020 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.941189 -0.063972 0.519678 -0.050175 -0.041997 27 C 0.000000 -0.063972 4.972172 -0.048409 0.497964 -0.039035 28 C 0.000000 0.519678 -0.048409 4.834109 -0.030093 0.543622 29 C -0.000000 -0.050175 0.497964 -0.030093 4.860387 0.539633 30 C -0.000000 -0.041997 -0.039035 0.543622 0.539633 4.909872 31 C 0.000000 0.005057 0.004615 -0.037960 -0.038012 0.241263 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000108 -0.000001 -0.000005 -0.000000 0.000000 0.000000 34 H -0.000299 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000010 -0.000000 0.000001 0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000273 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000018 -0.000000 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 0.005493 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002715 -0.000184 0.000116 0.000003 -0.000001 44 H 0.406133 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.372619 0.004485 -0.030119 0.000537 0.003333 46 H -0.000000 0.004425 0.377091 0.000463 -0.033035 0.003483 47 H 0.000000 -0.026034 0.000571 0.378891 0.003699 -0.039688 48 H 0.000000 0.000531 -0.026278 0.003764 0.379675 -0.040811 31 32 33 34 35 36 1 S -0.000000 -0.001021 -0.002179 0.002063 0.000222 -0.000160 2 F 0.000000 0.010233 0.000200 0.008651 -0.000001 0.000005 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003166 -0.000497 0.003549 0.006750 -0.000446 5 N -0.000000 0.000007 -0.037182 -0.032847 -0.000002 -0.000001 6 N -0.000000 0.003811 0.001629 0.000211 0.007507 0.000284 7 N -0.000000 0.000005 0.000307 0.004023 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000198 0.000249 0.000000 -0.000000 9 N 0.896644 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034717 -0.038473 -0.028110 -0.008198 -0.006701 11 C 0.000000 0.388037 -0.008609 -0.001889 -0.032775 -0.033844 12 C 0.000000 -0.004758 0.383431 0.374206 0.000238 0.000064 13 C -0.000000 -0.010601 0.006172 -0.004083 -0.000424 0.007027 14 C -0.000000 -0.031574 -0.000169 -0.000033 0.395841 0.385561 15 C 0.000000 -0.037309 0.003579 0.000672 -0.010476 0.005928 16 C 0.000000 0.001095 0.000129 0.001419 -0.000023 0.000539 17 C -0.000000 0.000212 -0.000085 -0.000473 0.000423 0.001671 18 C -0.000002 -0.000096 0.001209 -0.000015 0.000111 -0.000003 19 C 0.000000 0.000134 0.000003 0.000335 0.000002 -0.000116 20 C -0.000000 0.000032 0.000001 0.000005 0.000004 0.000017 21 C -0.000000 -0.000016 0.002126 -0.001876 -0.000000 0.000000 22 C -0.000000 0.000088 -0.000050 -0.000084 0.000031 0.000002 23 C 0.000000 -0.000025 -0.000000 -0.000007 -0.000000 -0.000011 24 C 0.001063 0.000003 -0.000027 0.000000 -0.000034 -0.000000 25 C 0.000000 0.000000 0.000108 -0.000299 -0.000000 -0.000000 26 C 0.005057 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 27 C 0.004615 0.000000 -0.000005 0.000000 -0.000010 0.000000 28 C -0.037960 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.038012 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.241263 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.680218 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.569613 0.000201 0.002265 0.004361 -0.002809 33 H -0.000000 0.000201 0.522107 -0.019566 0.000016 0.000000 34 H -0.000000 0.002265 -0.019566 0.520212 -0.000001 -0.000002 35 H -0.000000 0.004361 0.000016 -0.000001 0.532337 -0.025463 36 H -0.000000 -0.002809 0.000000 -0.000002 -0.025463 0.562820 37 H 0.000000 -0.004129 0.000001 -0.000008 -0.026329 -0.025890 38 H 0.000000 -0.000178 0.000680 0.000098 -0.000147 -0.000058 39 H 0.000000 -0.000016 -0.000018 -0.000029 0.000052 0.000038 40 H 0.000000 0.000007 -0.000000 0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000039 0.001406 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000195 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000174 0.000000 0.000026 -0.000000 0.000167 -0.000000 47 H -0.004683 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004858 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000811 0.000006 -0.000000 0.000000 0.000000 -0.000000 2 F 0.000000 0.000002 -0.000020 -0.000778 0.000001 0.001753 3 F 0.000000 0.000000 -0.000021 -0.001738 -0.001122 -0.000000 4 O 0.000225 0.293323 0.016767 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006349 0.000033 0.000001 -0.000001 -0.043297 6 N -0.000329 -0.000007 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042445 -0.000033 0.000000 -0.000001 0.002685 8 N 0.000000 0.000207 -0.000001 -0.000000 0.000000 -0.027267 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004676 -0.031825 -0.012211 -0.000081 -0.000094 -0.000021 11 C -0.031678 0.006739 -0.000120 0.000002 0.000001 0.000008 12 C -0.000069 -0.007170 0.000509 0.000001 0.000001 0.001660 13 C 0.000063 0.000310 -0.037029 0.005155 0.003433 -0.000011 14 C 0.389421 -0.000060 0.000405 0.000000 -0.000001 -0.000000 15 C -0.002089 -0.000049 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000031 0.000101 0.004592 -0.026105 0.000311 -0.000172 17 C 0.000002 0.000436 0.373855 -0.000173 -0.028931 -0.000010 18 C -0.000081 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000241 0.361115 0.005505 -0.000044 20 C 0.000002 -0.000062 -0.027079 0.005219 0.371929 0.000006 21 C 0.000000 0.000900 -0.000001 0.000009 0.000000 0.394238 22 C -0.000051 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002790 -0.026463 -0.032032 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000273 0.000018 -0.000000 0.000000 0.005493 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 -0.004129 -0.000178 -0.000016 0.000007 0.000000 -0.000006 33 H 0.000001 0.000680 -0.000018 -0.000000 -0.000000 -0.000039 34 H -0.000008 0.000098 -0.000029 0.000000 -0.000000 0.001406 35 H -0.026329 -0.000147 0.000052 0.000000 -0.000000 0.000000 36 H -0.025890 -0.000058 0.000038 -0.000001 -0.000003 -0.000000 37 H 0.559125 0.000003 0.000008 0.000000 0.000000 0.000000 38 H 0.000003 0.341117 -0.000270 -0.000000 0.000002 -0.000014 39 H 0.000008 -0.000270 0.519857 0.000009 -0.004082 0.000000 40 H 0.000000 -0.000000 0.000009 0.507052 -0.000101 0.000021 41 H 0.000000 0.000002 -0.004082 -0.000101 0.522160 -0.000000 42 H 0.000000 -0.000014 0.000000 0.000021 -0.000000 0.468891 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000029 -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 0.000001 -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 -0.029127 0.000000 -0.000006 0.000101 -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 0.000425 -0.000000 -0.000000 5 N 0.000000 0.004963 0.000000 -0.000000 0.000000 0.000000 6 N 0.003899 0.000000 0.000013 0.014351 0.000001 -0.000002 7 N 0.000000 -0.047233 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040202 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000561 0.000540 10 C 0.000000 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000133 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 0.000001 -0.000000 -0.000000 15 C 0.002223 -0.000000 -0.000002 -0.000331 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000013 -0.000000 0.000000 0.000000 0.000000 18 C -0.004972 0.000000 -0.010398 -0.010714 -0.000162 -0.000162 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 0.006044 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364438 -0.000000 0.004741 0.000644 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006363 0.000000 -0.034809 -0.039387 0.002547 0.002780 25 C 0.000000 0.406133 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002715 -0.000000 0.372619 0.004425 -0.026034 0.000531 27 C -0.000184 0.000000 0.004485 0.377091 0.000571 -0.026278 28 C 0.000116 -0.000000 -0.030119 0.000463 0.378891 0.003764 29 C 0.000003 -0.000000 0.000537 -0.033035 0.003699 0.379675 30 C -0.000001 -0.000000 0.003333 0.003483 -0.039688 -0.040811 31 C 0.000000 0.000000 -0.000195 -0.000174 -0.004683 -0.004858 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000026 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 0.000167 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000029 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000092 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468507 -0.000000 0.001558 -0.000008 -0.000000 0.000000 44 H -0.000000 0.498516 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001558 -0.000000 0.541205 -0.000127 -0.004002 0.000015 46 H -0.000008 -0.000000 -0.000127 0.520183 0.000014 -0.003954 47 H -0.000000 -0.000000 -0.004002 0.000014 0.519239 -0.000128 48 H 0.000000 0.000000 0.000015 -0.003954 -0.000128 0.520236 Mulliken charges: 1 1 S 0.288502 2 F -0.306711 3 F -0.301462 4 O -0.597457 5 N -0.298006 6 N -0.461885 7 N -0.327335 8 N -0.512146 9 N -0.510114 10 C 0.234222 11 C -0.126356 12 C -0.088387 13 C 0.001472 14 C -0.347252 15 C 0.039722 16 C 0.315002 17 C -0.147971 18 C 0.239583 19 C -0.221629 20 C -0.177748 21 C 0.272268 22 C -0.380919 23 C 0.351109 24 C 0.063317 25 C 0.213968 26 C -0.152767 27 C -0.144934 28 C -0.113058 29 C -0.107894 30 C 0.043859 31 C 0.257024 32 H 0.143986 33 H 0.185181 34 H 0.169951 35 H 0.155820 36 H 0.131550 37 H 0.136286 38 H 0.360118 39 H 0.161782 40 H 0.176850 41 H 0.163023 42 H 0.194816 43 H 0.197234 44 H 0.172000 45 H 0.151150 46 H 0.166416 47 H 0.169170 48 H 0.168651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288502 2 F -0.306711 3 F -0.301462 4 O -0.237340 5 N -0.298006 6 N -0.461885 7 N -0.327335 8 N -0.512146 9 N -0.510114 10 C 0.234222 11 C 0.017630 12 C 0.266744 13 C 0.001472 14 C 0.076405 15 C 0.039722 16 C 0.315002 17 C 0.013812 18 C 0.239583 19 C -0.044780 20 C -0.014725 21 C 0.467084 22 C -0.183685 23 C 0.351109 24 C 0.063317 25 C 0.385969 26 C -0.001617 27 C 0.021482 28 C 0.056112 29 C 0.060757 30 C 0.043859 31 C 0.257024 Electronic spatial extent (au): = 17287.6013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5879 Y= -3.0465 Z= 4.8450 Tot= 7.3351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.5110 YY= -190.5289 ZZ= -166.6902 XY= -2.6721 XZ= 26.0743 YZ= -6.3287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2676 YY= 11.7144 ZZ= 35.5532 XY= -2.6721 XZ= 26.0743 YZ= -6.3287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -561.8441 YYY= 17.6482 ZZZ= -40.8014 XYY= 11.3684 XXY= -132.4121 XXZ= 215.3463 XZZ= -28.5698 YZZ= 13.5184 YYZ= -37.4260 XYZ= 22.3943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25377.9214 YYYY= -2708.7945 ZZZZ= -1983.2783 XXXY= -414.5336 XXXZ= 1663.9974 YYYX= 445.6770 YYYZ= 34.1450 ZZZX= 80.6449 ZZZY= 123.5679 XXYY= -3835.4429 XXZZ= -3422.5829 YYZZ= -792.6386 XXYZ= 39.9505 YYXZ= 68.5926 ZZXY= 11.1234 N-N= 3.111018892251D+03 E-N=-1.042216773063D+04 KE= 1.782477993899D+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 0.000840394 0.000393511 -0.001126535 2 9 -0.000241220 0.000035582 -0.001271508 3 9 -0.002011586 -0.000218401 -0.000543159 4 8 0.000997471 0.001035410 -0.001244820 5 7 -0.001804905 0.000795762 0.000678546 6 7 0.000851271 0.000309955 -0.001502057 7 7 -0.000868438 0.001047369 0.000384430 8 7 -0.000391576 0.001036240 -0.000969376 9 7 0.000961327 0.000292835 -0.000466136 10 6 -0.000977379 -0.000647696 0.001504227 11 6 -0.000409343 -0.000052647 0.000442729 12 6 0.000384500 -0.001123548 0.000696688 13 6 0.000222165 0.000115777 -0.000383284 14 6 -0.000168935 -0.000009640 0.000348960 15 6 -0.001548146 -0.000572109 0.002012743 16 6 0.000291330 -0.000277683 0.001542370 17 6 0.000535575 0.000022531 0.000144059 18 6 0.000144888 -0.000032766 0.000496177 19 6 -0.000702275 -0.000019341 0.000026476 20 6 -0.000872767 0.000067909 -0.000714504 21 6 0.001805259 -0.003622427 0.002201556 22 6 -0.000030011 -0.000133487 0.000070087 23 6 0.002972399 0.000260137 0.000882309 24 6 -0.000495574 0.000012309 0.000109284 25 6 0.000899754 0.001311081 -0.002477858 26 6 0.000337283 -0.000439198 0.001062736 27 6 0.000240954 0.000046013 -0.000140424 28 6 0.001154794 -0.000048835 0.000563431 29 6 -0.000059670 0.000568314 -0.001811151 30 6 -0.000514811 -0.000153424 0.000269402 31 6 -0.001559020 -0.000421627 0.000602263 32 1 0.000346890 -0.000026858 -0.000371827 33 1 -0.000270218 0.000288754 0.000321695 34 1 0.000173423 0.000256416 -0.000160664 35 1 -0.000156443 -0.000390422 -0.000321679 36 1 0.000124352 -0.000044755 -0.000067480 37 1 -0.000118610 0.000061819 0.000014631 38 1 -0.000430533 -0.000149395 -0.000483213 39 1 -0.000485332 0.000122810 -0.000319745 40 1 0.000053709 -0.000057952 0.000243437 41 1 0.000275122 0.000045891 -0.000218474 42 1 0.000223304 -0.000033298 0.000120074 43 1 -0.000011874 -0.000139353 0.000348558 44 1 0.000061006 0.000117050 -0.000263601 45 1 0.000222195 0.000233793 -0.000217292 46 1 0.000696372 0.000331072 -0.000378567 47 1 -0.000302413 -0.000166810 0.000401370 48 1 -0.000384659 -0.000026668 -0.000034884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622427 RMS 0.000816848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142796 RMS 0.000520297 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=-3.66521448D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05564863 RMS(Int)= 0.00064944 Iteration 2 RMS(Cart)= 0.00126571 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00083 0.00000 -0.00265 -0.00265 3.30064 R2 3.24584 -0.00070 0.00000 -0.00244 -0.00244 3.24340 R3 2.55841 -0.00128 0.00000 -0.00237 -0.00237 2.55605 R4 2.52650 0.00209 0.00000 0.00361 0.00361 2.53011 R5 2.65348 0.00196 0.00000 0.00435 0.00435 2.65783 R6 1.83928 -0.00001 0.00000 -0.00001 -0.00001 1.83927 R7 2.54789 0.00144 0.00000 0.00229 0.00230 2.55019 R8 2.73803 0.00064 0.00000 0.00166 0.00166 2.73969 R9 2.53983 -0.00182 0.00000 -0.00334 -0.00334 2.53649 R10 2.44409 0.00213 0.00000 0.00325 0.00325 2.44734 R11 2.60690 0.00120 0.00000 0.00260 0.00260 2.60951 R12 2.49906 -0.00067 0.00000 -0.00114 -0.00113 2.49793 R13 2.49270 0.00314 0.00000 0.00524 0.00524 2.49795 R14 2.55913 0.00124 0.00000 0.00254 0.00254 2.56167 R15 2.18721 0.00111 0.00000 0.00085 0.00085 2.18806 R16 2.94120 0.00051 0.00000 0.00189 0.00189 2.94309 R17 2.92426 0.00045 0.00000 0.00162 0.00162 2.92589 R18 2.89462 0.00009 0.00000 0.00031 0.00031 2.89493 R19 2.89248 0.00023 0.00000 0.00078 0.00078 2.89326 R20 2.84689 0.00061 0.00000 0.00191 0.00191 2.84880 R21 2.07105 -0.00046 0.00000 -0.00133 -0.00133 2.06972 R22 2.06569 -0.00016 0.00000 -0.00047 -0.00047 2.06522 R23 2.06027 -0.00029 0.00000 -0.00084 -0.00084 2.05943 R24 2.63178 0.00031 0.00000 0.00067 0.00067 2.63246 R25 2.63662 0.00054 0.00000 0.00117 0.00117 2.63780 R26 2.06042 -0.00004 0.00000 -0.00010 -0.00010 2.06031 R27 2.06456 -0.00008 0.00000 -0.00023 -0.00023 2.06433 R28 2.06381 -0.00009 0.00000 -0.00026 -0.00026 2.06355 R29 2.61442 0.00013 0.00000 0.00025 0.00025 2.61467 R30 2.62935 0.00022 0.00000 0.00047 0.00047 2.62983 R31 2.04808 -0.00007 0.00000 -0.00021 -0.00021 2.04787 R32 2.58513 0.00004 0.00000 -0.00003 -0.00003 2.58509 R33 2.78691 0.00033 0.00000 0.00094 0.00094 2.78785 R34 2.62094 0.00011 0.00000 0.00020 0.00020 2.62115 R35 2.04561 0.00015 0.00000 0.00043 0.00043 2.04604 R36 2.61853 0.00015 0.00000 0.00030 0.00030 2.61883 R37 2.04685 0.00012 0.00000 0.00034 0.00034 2.04719 R38 2.04324 0.00004 0.00000 0.00010 0.00010 2.04334 R39 2.04011 0.00026 0.00000 0.00072 0.00072 2.04083 R40 2.64547 0.00093 0.00000 0.00205 0.00205 2.64752 R41 2.64551 0.00119 0.00000 0.00260 0.00260 2.64811 R42 2.04121 0.00026 0.00000 0.00073 0.00073 2.04194 R43 2.61856 -0.00011 0.00000 -0.00021 -0.00021 2.61835 R44 2.05061 -0.00029 0.00000 -0.00081 -0.00081 2.04980 R45 2.62062 -0.00030 0.00000 -0.00064 -0.00064 2.61998 R46 2.04858 -0.00038 0.00000 -0.00106 -0.00106 2.04751 R47 2.64437 0.00085 0.00000 0.00187 0.00187 2.64624 R48 2.04897 -0.00003 0.00000 -0.00010 -0.00010 2.04887 R49 2.64291 0.00054 0.00000 0.00117 0.00117 2.64409 R50 2.04915 0.00001 0.00000 0.00003 0.00003 2.04917 R51 2.71888 -0.00061 0.00000 -0.00154 -0.00154 2.71734 A1 1.55772 0.00088 0.00000 0.00262 0.00263 1.56034 A2 1.87792 0.00023 0.00000 0.00141 0.00141 1.87933 A3 2.09579 0.00016 0.00000 0.00115 0.00115 2.09694 A4 1.91088 0.00049 0.00000 0.00157 0.00157 1.91244 A5 2.26779 -0.00064 0.00000 -0.00209 -0.00209 2.26569 A6 1.95325 -0.00055 0.00000 -0.00106 -0.00105 1.95220 A7 1.79079 0.00132 0.00000 0.00449 0.00449 1.79528 A8 1.78947 0.00107 0.00000 0.00601 0.00600 1.79548 A9 1.87080 0.00044 0.00000 0.00453 0.00453 1.87533 A10 1.90134 0.00015 0.00000 0.00218 0.00217 1.90352 A11 1.93087 -0.00041 0.00000 -0.00348 -0.00348 1.92740 A12 1.92184 -0.00036 0.00000 -0.00153 -0.00153 1.92031 A13 1.90810 -0.00003 0.00000 -0.00131 -0.00131 1.90678 A14 1.93002 0.00021 0.00000 -0.00026 -0.00026 1.92976 A15 1.93651 0.00020 0.00000 0.00334 0.00331 1.93983 A16 1.94559 0.00014 0.00000 0.00414 0.00412 1.94971 A17 1.85823 -0.00006 0.00000 -0.00208 -0.00208 1.85616 A18 1.91795 0.00009 0.00000 0.00308 0.00305 1.92100 A19 1.91905 -0.00032 0.00000 -0.00651 -0.00651 1.91254 A20 1.88491 -0.00007 0.00000 -0.00250 -0.00249 1.88242 A21 1.92958 -0.00009 0.00000 -0.00023 -0.00023 1.92935 A22 1.90141 -0.00028 0.00000 -0.00275 -0.00275 1.89866 A23 1.87968 0.00002 0.00000 -0.00060 -0.00060 1.87908 A24 1.88807 0.00044 0.00000 0.00409 0.00409 1.89216 A25 1.95202 0.00005 0.00000 0.00082 0.00082 1.95284 A26 1.91265 -0.00015 0.00000 -0.00150 -0.00151 1.91115 A27 2.13616 -0.00045 0.00000 -0.00185 -0.00185 2.13430 A28 2.11230 0.00038 0.00000 0.00147 0.00147 2.11377 A29 2.03472 0.00007 0.00000 0.00038 0.00038 2.03510 A30 1.90913 0.00078 0.00000 0.00551 0.00551 1.91465 A31 1.92950 0.00004 0.00000 -0.00016 -0.00016 1.92934 A32 1.92059 -0.00020 0.00000 -0.00147 -0.00147 1.91911 A33 1.90605 -0.00037 0.00000 -0.00183 -0.00183 1.90422 A34 1.90046 -0.00021 0.00000 -0.00053 -0.00053 1.89992 A35 1.89779 -0.00006 0.00000 -0.00159 -0.00159 1.89620 A36 1.98893 -0.00043 0.00000 -0.00120 -0.00120 1.98773 A37 2.11624 -0.00022 0.00000 -0.00111 -0.00113 2.11511 A38 2.17800 0.00065 0.00000 0.00236 0.00235 2.18034 A39 2.07505 -0.00014 0.00000 -0.00058 -0.00058 2.07447 A40 2.04774 0.00014 0.00000 0.00054 0.00054 2.04828 A41 2.16037 0.00001 0.00000 0.00006 0.00006 2.16043 A42 2.12715 -0.00001 0.00000 0.00011 0.00011 2.12726 A43 2.05639 0.00059 0.00000 0.00360 0.00359 2.05999 A44 2.09960 -0.00058 0.00000 -0.00367 -0.00367 2.09592 A45 2.00221 0.00011 0.00000 0.00052 0.00051 2.00272 A46 2.07172 0.00105 0.00000 0.00417 0.00416 2.07588 A47 2.20921 -0.00115 0.00000 -0.00463 -0.00464 2.20457 A48 2.04411 -0.00030 0.00000 -0.00136 -0.00136 2.04275 A49 2.11577 -0.00006 0.00000 -0.00062 -0.00062 2.11515 A50 2.12331 0.00036 0.00000 0.00198 0.00198 2.12528 A51 2.06947 -0.00038 0.00000 -0.00164 -0.00164 2.06783 A52 2.12704 -0.00015 0.00000 -0.00129 -0.00129 2.12576 A53 2.08667 0.00053 0.00000 0.00293 0.00293 2.08960 A54 1.92845 -0.00117 0.00000 -0.00482 -0.00483 1.92362 A55 2.13792 0.00040 0.00000 0.00124 0.00124 2.13916 A56 2.21681 0.00077 0.00000 0.00358 0.00358 2.22039 A57 1.92264 -0.00001 0.00000 -0.00086 -0.00086 1.92178 A58 2.11267 -0.00026 0.00000 -0.00122 -0.00121 2.11145 A59 2.24783 0.00027 0.00000 0.00207 0.00207 2.24990 A60 2.06835 -0.00022 0.00000 -0.00086 -0.00086 2.06749 A61 2.08429 -0.00040 0.00000 -0.00159 -0.00159 2.08270 A62 2.13055 0.00061 0.00000 0.00245 0.00245 2.13300 A63 2.12205 -0.00105 0.00000 -0.00422 -0.00422 2.11783 A64 2.08069 0.00101 0.00000 0.00398 0.00398 2.08466 A65 2.08044 0.00004 0.00000 0.00025 0.00025 2.08069 A66 2.00495 -0.00171 0.00000 -0.00713 -0.00713 1.99782 A67 2.12364 0.00072 0.00000 0.00270 0.00270 2.12634 A68 2.15458 0.00099 0.00000 0.00443 0.00443 2.15901 A69 2.10633 -0.00013 0.00000 -0.00043 -0.00043 2.10590 A70 2.09739 0.00031 0.00000 0.00173 0.00173 2.09912 A71 2.07937 -0.00018 0.00000 -0.00128 -0.00128 2.07809 A72 2.10296 0.00034 0.00000 0.00160 0.00160 2.10455 A73 2.07132 0.00061 0.00000 0.00409 0.00409 2.07540 A74 2.10891 -0.00095 0.00000 -0.00568 -0.00568 2.10323 A75 2.08902 -0.00044 0.00000 -0.00185 -0.00185 2.08717 A76 2.10603 -0.00032 0.00000 -0.00245 -0.00245 2.10357 A77 2.08812 0.00076 0.00000 0.00430 0.00430 2.09242 A78 2.09179 -0.00081 0.00000 -0.00365 -0.00365 2.08814 A79 2.10437 0.00001 0.00000 -0.00065 -0.00065 2.10372 A80 2.08703 0.00080 0.00000 0.00429 0.00429 2.09132 A81 2.09580 0.00100 0.00000 0.00409 0.00409 2.09989 A82 2.09188 -0.00030 0.00000 -0.00125 -0.00125 2.09063 A83 2.09550 -0.00070 0.00000 -0.00283 -0.00283 2.09267 A84 3.14033 0.00003 0.00000 0.00188 0.00188 3.14221 A85 3.14113 0.00001 0.00000 0.00090 0.00090 3.14202 D1 0.00683 -0.00006 0.00000 -0.00231 -0.00231 0.00452 D2 -3.12781 -0.00016 0.00000 -0.01005 -0.01004 -3.13785 D3 -0.00736 0.00007 0.00000 0.00373 0.00374 -0.00362 D4 3.12446 0.00007 0.00000 0.00355 0.00355 3.12801 D5 -2.86137 -0.00035 0.00000 -0.02375 -0.02376 -2.88513 D6 -0.78226 -0.00045 0.00000 -0.02183 -0.02182 -0.80408 D7 1.34280 -0.00035 0.00000 -0.02293 -0.02293 1.31987 D8 3.02981 -0.00006 0.00000 -0.00039 -0.00040 3.02941 D9 0.01617 -0.00007 0.00000 -0.00482 -0.00484 0.01133 D10 -1.02410 -0.00019 0.00000 -0.00689 -0.00689 -1.03099 D11 1.04847 0.00012 0.00000 -0.00372 -0.00372 1.04475 D12 3.12170 -0.00021 0.00000 -0.00737 -0.00737 3.11433 D13 1.95996 -0.00007 0.00000 -0.00106 -0.00106 1.95890 D14 -2.25066 0.00024 0.00000 0.00211 0.00211 -2.24855 D15 -0.17743 -0.00009 0.00000 -0.00154 -0.00154 -0.17897 D16 -0.02229 0.00012 0.00000 0.00555 0.00554 -0.01675 D17 3.12270 0.00015 0.00000 0.00622 0.00621 3.12892 D18 -3.01938 0.00002 0.00000 0.00019 0.00018 -3.01920 D19 0.12562 0.00005 0.00000 0.00086 0.00086 0.12647 D20 -0.00420 0.00003 0.00000 0.00017 0.00017 -0.00403 D21 3.13015 0.00013 0.00000 0.00822 0.00822 3.13837 D22 -0.00175 0.00003 0.00000 0.00288 0.00289 0.00114 D23 -3.13282 -0.00004 0.00000 -0.00211 -0.00213 -3.13495 D24 -0.00541 0.00005 0.00000 0.00288 0.00287 -0.00254 D25 3.13036 0.00006 0.00000 0.00256 0.00256 3.13292 D26 0.01749 -0.00007 0.00000 -0.00343 -0.00343 0.01406 D27 -3.12769 -0.00010 0.00000 -0.00415 -0.00416 -3.13185 D28 -0.00737 0.00002 0.00000 0.00026 0.00027 -0.00711 D29 3.14015 0.00001 0.00000 0.00060 0.00060 3.14075 D30 -0.89314 -0.00017 0.00000 -0.04554 -0.04555 -0.93868 D31 1.25064 0.00018 0.00000 -0.03625 -0.03624 1.21439 D32 -2.98092 0.00014 0.00000 -0.03827 -0.03827 -3.01919 D33 -2.95899 -0.00041 0.00000 -0.04995 -0.04995 -3.00895 D34 -0.81522 -0.00006 0.00000 -0.04066 -0.04065 -0.85587 D35 1.23641 -0.00010 0.00000 -0.04268 -0.04268 1.19374 D36 1.20048 -0.00042 0.00000 -0.04781 -0.04781 1.15267 D37 -2.93893 -0.00007 0.00000 -0.03851 -0.03851 -2.97744 D38 -0.88729 -0.00011 0.00000 -0.04054 -0.04054 -0.92783 D39 1.29117 -0.00030 0.00000 -0.01175 -0.01175 1.27942 D40 -0.78948 -0.00017 0.00000 -0.01077 -0.01077 -0.80025 D41 -2.89751 -0.00030 0.00000 -0.01212 -0.01212 -2.90963 D42 -2.94503 0.00012 0.00000 -0.00586 -0.00586 -2.95090 D43 1.25750 0.00025 0.00000 -0.00489 -0.00489 1.25261 D44 -0.85053 0.00012 0.00000 -0.00624 -0.00624 -0.85677 D45 -0.83441 -0.00002 0.00000 -0.00868 -0.00868 -0.84309 D46 -2.91507 0.00011 0.00000 -0.00770 -0.00770 -2.92277 D47 1.26009 -0.00002 0.00000 -0.00905 -0.00905 1.25104 D48 -3.02744 -0.00011 0.00000 -0.04770 -0.04770 -3.07514 D49 0.12011 -0.00012 0.00000 -0.04863 -0.04863 0.07149 D50 1.19943 -0.00039 0.00000 -0.05036 -0.05036 1.14907 D51 -1.93620 -0.00040 0.00000 -0.05129 -0.05129 -1.98750 D52 -0.91933 -0.00005 0.00000 -0.04744 -0.04744 -0.96677 D53 2.22822 -0.00006 0.00000 -0.04837 -0.04837 2.17985 D54 1.11132 0.00017 0.00000 0.00696 0.00696 1.11828 D55 -0.98818 0.00010 0.00000 0.00579 0.00579 -0.98239 D56 -3.08478 0.00028 0.00000 0.00882 0.00882 -3.07596 D57 -1.04835 -0.00020 0.00000 -0.00279 -0.00279 -1.05114 D58 3.13533 -0.00027 0.00000 -0.00395 -0.00396 3.13137 D59 1.03873 -0.00010 0.00000 -0.00093 -0.00093 1.03780 D60 -3.12084 0.00002 0.00000 0.00238 0.00238 -3.11846 D61 1.06284 -0.00004 0.00000 0.00121 0.00121 1.06406 D62 -1.03376 0.00013 0.00000 0.00424 0.00424 -1.02952 D63 1.86394 -0.00008 0.00000 0.00261 0.00260 1.86654 D64 -1.26991 -0.00019 0.00000 -0.00599 -0.00600 -1.27592 D65 -2.26488 0.00033 0.00000 0.01193 0.01194 -2.25294 D66 0.88445 0.00023 0.00000 0.00333 0.00334 0.88779 D67 -0.17151 -0.00005 0.00000 0.00432 0.00432 -0.16719 D68 2.97782 -0.00016 0.00000 -0.00428 -0.00428 2.97354 D69 0.01006 -0.00009 0.00000 -0.00397 -0.00397 0.00609 D70 -3.13897 -0.00003 0.00000 -0.00152 -0.00152 -3.14049 D71 -3.13724 -0.00007 0.00000 -0.00308 -0.00308 -3.14032 D72 -0.00309 -0.00002 0.00000 -0.00062 -0.00063 -0.00371 D73 3.13624 0.00003 0.00000 0.00169 0.00170 3.13794 D74 0.00470 -0.00006 0.00000 -0.00234 -0.00234 0.00235 D75 0.00028 0.00002 0.00000 0.00082 0.00083 0.00110 D76 -3.13127 -0.00007 0.00000 -0.00321 -0.00321 -3.13448 D77 3.13748 0.00007 0.00000 0.00293 0.00293 3.14041 D78 -0.00179 0.00004 0.00000 0.00170 0.00170 -0.00009 D79 0.00322 0.00001 0.00000 0.00051 0.00051 0.00373 D80 -3.13605 -0.00002 0.00000 -0.00071 -0.00071 -3.13676 D81 0.00218 -0.00002 0.00000 -0.00093 -0.00093 0.00125 D82 -3.14034 -0.00002 0.00000 -0.00073 -0.00072 -3.14106 D83 3.13348 0.00007 0.00000 0.00324 0.00323 3.13671 D84 -0.00904 0.00008 0.00000 0.00345 0.00344 -0.00560 D85 0.00682 -0.00007 0.00000 -0.00456 -0.00456 0.00226 D86 -3.12403 -0.00008 0.00000 -0.00434 -0.00433 -3.12836 D87 3.13692 0.00002 0.00000 0.00096 0.00095 3.13787 D88 0.00607 0.00002 0.00000 0.00118 0.00118 0.00725 D89 -2.95249 0.00004 0.00000 0.00280 0.00280 -2.94969 D90 0.19008 0.00005 0.00000 0.00284 0.00284 0.19291 D91 0.20101 -0.00005 0.00000 -0.00289 -0.00289 0.19811 D92 -2.93962 -0.00004 0.00000 -0.00285 -0.00285 -2.94247 D93 3.14007 0.00002 0.00000 0.00109 0.00109 3.14115 D94 -0.00053 -0.00001 0.00000 -0.00060 -0.00060 -0.00113 D95 -0.00386 0.00005 0.00000 0.00231 0.00232 -0.00154 D96 3.13873 0.00001 0.00000 0.00063 0.00063 3.13936 D97 3.14054 -0.00002 0.00000 -0.00089 -0.00089 3.13965 D98 -0.00206 0.00002 0.00000 0.00081 0.00081 -0.00125 D99 -0.00015 -0.00003 0.00000 -0.00109 -0.00109 -0.00124 D100 3.14044 0.00001 0.00000 0.00061 0.00061 3.14105 D101 -3.13107 -0.00002 0.00000 -0.00108 -0.00108 -3.13215 D102 0.02627 -0.00007 0.00000 -0.00304 -0.00304 0.02322 D103 0.00955 -0.00002 0.00000 -0.00112 -0.00111 0.00844 D104 -3.11629 -0.00007 0.00000 -0.00308 -0.00308 -3.11937 D105 3.13247 0.00003 0.00000 0.00144 0.00144 3.13391 D106 -0.00752 0.00005 0.00000 0.00247 0.00247 -0.00504 D107 -0.00817 0.00003 0.00000 0.00148 0.00148 -0.00669 D108 3.13502 0.00006 0.00000 0.00251 0.00251 3.13753 D109 -0.00444 -0.00000 0.00000 -0.00001 -0.00001 -0.00445 D110 -3.13875 -0.00002 0.00000 -0.00064 -0.00064 -3.13939 D111 3.12156 0.00004 0.00000 0.00196 0.00196 3.12352 D112 -0.01275 0.00003 0.00000 0.00133 0.00133 -0.01142 D113 0.00174 -0.00002 0.00000 -0.00072 -0.00072 0.00101 D114 -3.13878 0.00000 0.00000 0.00018 0.00017 -3.13861 D115 -3.14149 -0.00004 0.00000 -0.00177 -0.00177 3.13993 D116 0.00118 -0.00002 0.00000 -0.00087 -0.00087 0.00031 D117 -0.00212 0.00002 0.00000 0.00078 0.00077 -0.00135 D118 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D119 3.13226 0.00003 0.00000 0.00137 0.00138 3.13364 D120 -0.00568 0.00001 0.00000 0.00060 0.00060 -0.00507 D121 0.00347 -0.00001 0.00000 -0.00041 -0.00041 0.00306 D122 3.14140 0.00001 0.00000 0.00036 0.00036 -3.14142 D123 -3.13919 -0.00003 0.00000 -0.00130 -0.00130 -3.14049 D124 -0.00126 -0.00001 0.00000 -0.00053 -0.00053 -0.00179 Item Value Threshold Converged? Maximum Force 0.003143 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.274081 0.000006 NO RMS Displacement 0.055677 0.000004 NO Predicted change in Energy=-1.897277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764079 -1.543102 2.632274 2 9 0 -3.555674 -0.997932 1.724922 3 9 0 -6.921948 -1.013777 -1.525138 4 8 0 -0.780454 0.310635 -1.205192 5 7 0 -2.204780 2.014794 0.788028 6 7 0 1.564829 -1.037274 0.252594 7 7 0 -1.968257 2.758172 -0.313153 8 7 0 -3.820740 3.484998 0.740006 9 7 0 8.680111 0.778337 -1.761207 10 6 0 -1.507359 -0.174670 -0.103271 11 6 0 -0.871363 -1.533767 0.313754 12 6 0 -1.399254 0.840630 1.060667 13 6 0 -2.973348 -0.399590 -0.486818 14 6 0 -0.794530 -2.495452 -0.875095 15 6 0 0.497398 -1.347085 0.917297 16 6 0 -3.931406 -0.803879 0.440127 17 6 0 -3.412680 -0.211826 -1.798367 18 6 0 2.669363 -0.930819 1.074503 19 6 0 -5.262309 -1.017224 0.127729 20 6 0 -4.739485 -0.415653 -2.165405 21 6 0 -3.318138 2.453366 1.396077 22 6 0 2.422971 -1.169841 2.398702 23 6 0 -5.640700 -0.814930 -1.191289 24 6 0 3.971013 -0.574616 0.478479 25 6 0 -2.962799 3.628795 -0.299634 26 6 0 5.160140 -0.673229 1.212697 27 6 0 4.021625 -0.127120 -0.848501 28 6 0 6.373696 -0.324319 0.642299 29 6 0 5.230982 0.222559 -1.429347 30 6 0 6.410618 0.126104 -0.683097 31 6 0 7.667960 0.487527 -1.279907 32 1 0 -1.523984 -1.955651 1.085548 33 1 0 -0.354173 1.145415 1.156923 34 1 0 -1.742623 0.415737 2.003660 35 1 0 -0.126718 -2.088274 -1.634649 36 1 0 -1.784511 -2.644473 -1.312197 37 1 0 -0.408315 -3.462905 -0.547531 38 1 0 -1.011593 1.248889 -1.321681 39 1 0 -2.685019 0.096208 -2.539985 40 1 0 -5.972917 -1.327266 0.883494 41 1 0 -5.078840 -0.269979 -3.183842 42 1 0 -3.707963 1.997600 2.295800 43 1 0 3.108457 -1.138565 3.232640 44 1 0 -3.064396 4.389795 -1.059991 45 1 0 5.143335 -1.037144 2.234398 46 1 0 3.099498 -0.056356 -1.412981 47 1 0 7.292886 -0.403404 1.211824 48 1 0 5.268916 0.571376 -2.455387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447556 0.000000 3 F 8.754386 4.679204 0.000000 4 O 4.532998 4.242612 6.290818 0.000000 5 N 4.987383 3.432084 6.064211 2.984257 0.000000 6 N 2.561238 5.328118 8.671002 3.072841 4.879730 7 N 5.885760 4.558724 6.343151 2.863049 1.349501 8 N 7.062793 4.597498 5.915011 4.806632 2.185208 9 N 9.346407 12.846114 15.706420 9.488423 11.247589 10 C 3.809887 2.866294 5.660705 1.406464 2.464662 11 C 2.837304 3.079616 6.345194 2.391084 3.820369 12 C 3.582197 2.910617 6.373803 2.407888 1.449781 13 C 5.000471 2.364087 4.128775 2.414387 2.836402 14 C 3.954474 4.077568 6.337442 2.825472 5.009701 15 C 1.746622 4.147475 7.818138 2.980923 4.315171 16 C 5.234457 1.352601 3.584643 3.725280 3.323731 17 C 6.232832 3.612752 3.610089 2.748352 3.620262 18 C 2.536070 6.259284 9.937720 4.317343 5.702278 19 C 6.547263 2.337521 2.342303 4.860752 4.356330 20 C 7.387697 4.107931 2.351774 4.138046 4.588526 21 C 5.845035 3.475057 5.791548 4.218736 1.342250 22 C 1.716334 6.018947 10.136488 5.043986 5.843993 23 C 7.494736 3.589584 1.338877 4.988896 4.871405 24 C 3.982615 7.640931 11.084401 5.118091 6.703826 25 C 7.016710 5.084971 6.223359 4.073432 2.088684 26 C 4.700770 8.736888 12.393086 6.488824 7.851615 27 C 4.973168 8.049613 11.000264 4.835165 6.784847 28 C 6.075626 10.010904 13.488784 7.416080 8.892858 29 C 6.290274 9.415111 12.216031 6.016258 7.963630 30 C 6.757317 10.314503 13.407672 7.212361 8.941836 31 C 8.190982 11.713477 14.668997 8.450596 10.201956 32 H 2.792452 2.335334 6.069664 3.307020 4.039360 33 H 3.264241 3.894376 7.415608 2.541291 2.077655 34 H 3.242801 2.315882 6.428168 3.351648 2.061149 35 H 4.392876 4.922733 6.880530 2.523207 5.198353 36 H 4.823606 3.882294 5.394235 3.122859 5.127996 37 H 3.895036 4.598478 7.027187 3.848456 5.917448 38 H 5.155772 4.560959 6.331932 0.973301 2.541885 39 H 6.429298 4.488275 4.495948 2.335599 3.871340 40 H 6.963615 2.580606 2.607766 5.831553 5.037593 41 H 8.341927 5.190945 2.588741 4.767420 5.408896 42 H 5.713925 3.053245 5.830752 4.865501 2.129139 43 H 2.453609 6.834005 11.102299 6.076032 6.644568 44 H 7.968018 6.084792 6.655499 4.677288 3.129655 45 H 4.426306 8.714004 12.637473 6.981301 8.087095 46 H 4.901906 7.417837 10.067702 3.902805 6.104873 47 H 6.778046 10.876947 14.488790 8.457579 9.809839 48 H 7.116802 9.889949 12.328635 6.182706 8.274016 6 7 8 9 10 6 N 0.000000 7 N 5.216146 0.000000 8 N 7.049317 2.251469 0.000000 9 N 7.614399 10.927230 13.032780 0.000000 10 C 3.210773 2.976246 4.410898 10.365400 0.000000 11 C 2.487022 4.474028 5.836824 10.044000 1.557416 12 C 3.600735 2.426544 3.599875 10.467112 1.548312 13 C 4.642028 3.318407 4.160913 11.781964 1.531933 14 C 2.994085 5.412392 6.894366 10.063385 2.547522 15 C 1.295076 4.944350 6.482806 8.868404 2.536763 16 C 5.504384 4.136374 4.300772 12.899598 2.562653 17 C 5.446412 3.621202 4.502928 12.133318 2.550487 18 C 1.380892 6.086195 7.857020 6.862328 4.404988 19 C 6.828310 5.029788 4.766865 14.183906 3.855244 20 C 6.780671 4.602576 4.949807 13.478669 3.841498 21 C 6.110277 2.199216 1.321856 12.519271 3.526122 22 C 2.315116 6.485856 7.962583 7.762219 4.764213 23 C 7.352135 5.198560 5.052874 14.420435 4.321832 24 C 2.460649 6.856318 8.789783 5.387233 5.523672 25 C 6.525073 1.321847 1.355577 12.075540 4.077157 26 C 3.739062 8.057095 9.908103 4.831288 6.814388 27 C 2.841942 6.670098 8.779148 4.832636 5.579184 28 C 4.877025 8.944430 10.883334 3.508881 7.917657 29 C 4.225728 7.713901 9.863228 3.509346 6.879063 30 C 5.070565 8.790346 10.862232 2.595829 7.944874 31 C 6.474704 9.947218 12.043883 1.157873 9.274129 32 H 3.328362 4.936990 5.915670 10.940853 2.141369 33 H 3.043766 2.714292 4.202923 9.500974 2.158831 34 H 4.014562 3.302353 3.916090 11.087790 2.200702 35 H 2.743650 5.350296 7.095502 9.262489 2.813036 36 H 4.031097 5.497311 6.777034 11.019326 2.763738 37 H 3.227566 6.417956 7.847022 10.102506 3.495391 38 H 3.787193 2.051895 4.140296 9.713069 1.938254 39 H 5.210037 3.543809 4.850990 11.412185 2.719896 40 H 7.569660 5.844662 5.273552 15.037927 4.716290 41 H 7.519054 5.204448 5.574877 13.871971 4.717466 42 H 6.417748 3.226714 2.155358 13.092375 3.913688 43 H 3.357636 7.316436 8.695075 7.723752 5.776084 44 H 7.252978 2.102731 2.151906 12.307224 4.916708 45 H 4.090630 8.453946 10.150745 5.636454 7.102133 46 H 2.468106 5.900283 8.066365 5.653425 4.790874 47 H 5.842307 9.904034 11.783674 3.487093 8.900905 48 H 4.862219 7.857985 10.065863 3.487257 7.211584 11 12 13 14 15 11 C 0.000000 12 C 2.544466 0.000000 13 C 2.519050 2.531921 0.000000 14 C 1.531047 3.904140 3.048056 0.000000 15 C 1.507522 2.898955 3.862041 2.490079 0.000000 16 C 3.148423 3.082414 1.393037 3.798844 4.487434 17 C 3.559056 3.651797 1.395862 3.594731 4.894114 18 C 3.671380 4.437552 5.878785 4.271717 2.217076 19 C 4.425136 4.386934 2.449180 4.811638 5.822924 20 C 4.728506 4.810710 2.436627 4.642535 6.147809 21 C 4.801599 2.528939 3.435626 6.001468 5.406567 22 C 3.915621 4.521254 6.167639 4.777793 2.435941 23 C 5.052569 5.079572 2.789903 5.139017 6.511956 24 C 4.939201 5.584051 7.013314 5.313396 3.585425 25 C 5.603784 3.474040 4.032745 6.522189 6.181688 26 C 6.158544 6.733538 8.313655 6.567913 4.720436 27 C 5.222148 5.828155 7.009615 5.367034 4.126322 28 C 7.352658 7.870888 9.415296 7.641974 5.970976 29 C 6.584960 7.109304 8.281694 6.633368 5.511564 30 C 7.534994 8.034012 9.400728 7.669653 6.300612 31 C 8.918825 9.371091 10.707633 8.981970 7.720782 32 H 1.095247 2.799172 2.644676 2.160465 2.117698 33 H 2.855947 1.092865 3.456733 4.192723 2.644834 34 H 2.723130 1.089804 2.895155 4.202515 3.050478 35 H 2.158298 4.178822 3.503209 1.090271 2.729709 36 H 2.170536 4.233775 2.670971 1.092395 3.443976 37 H 2.162822 4.699859 3.995870 1.091982 2.728137 38 H 3.230710 2.447966 2.694988 3.777122 3.745552 39 H 3.753664 3.895132 2.131771 3.614209 4.915656 40 H 5.137421 5.064540 3.425749 5.592226 6.470434 41 H 5.615443 5.726138 3.424009 5.351482 7.005279 42 H 4.944224 2.862564 3.745549 6.223358 5.547273 43 H 4.951267 5.380905 7.167203 5.826486 3.495987 44 H 6.464143 4.457181 4.824419 7.252111 7.036180 45 H 6.333412 6.907181 8.584406 6.859581 4.838962 46 H 4.575161 5.211745 6.152645 4.626226 3.723856 47 H 8.290912 8.782014 10.405813 8.610354 6.867018 48 H 7.057110 7.543184 8.529534 6.976256 6.150031 16 17 18 19 20 16 C 0.000000 17 C 2.372859 0.000000 18 C 6.632398 6.764731 0.000000 19 C 1.383623 2.789200 7.988446 0.000000 20 C 2.755450 1.391643 8.102680 2.427693 0.000000 21 C 3.449577 4.161329 6.885222 4.175344 4.789118 22 C 6.659433 7.251759 1.367971 8.015245 8.526467 23 C 2.362907 2.386703 8.614198 1.387051 1.385826 24 C 7.905836 7.735281 1.475268 9.250576 9.104293 25 C 4.597178 4.147163 7.375607 5.201526 4.795339 26 C 9.125248 9.097948 2.507872 10.484414 10.463292 27 C 8.085126 7.495220 2.484448 9.377459 8.864228 28 C 10.318235 10.086757 3.778455 11.667969 11.462736 29 C 9.407330 8.662434 3.763168 10.680388 10.017949 30 C 10.444326 9.892179 4.266524 11.756779 11.261240 31 C 11.797099 11.114787 5.704465 13.093417 12.471749 32 H 2.745692 3.863297 4.316777 3.971541 4.824907 33 H 4.136441 4.464338 3.668693 5.461323 5.718895 34 H 2.953451 4.199802 4.705546 4.238005 5.201297 35 H 4.519958 3.787534 4.061683 5.534205 4.935279 36 H 3.326798 2.967334 5.335723 4.100781 3.798351 37 H 4.523058 4.600035 4.302854 5.477097 5.537354 38 H 3.980343 2.850638 4.903291 5.030372 4.168903 39 H 3.353312 1.083685 6.541308 3.872835 2.150149 40 H 2.153666 3.871873 8.653477 1.082715 3.412943 41 H 3.838594 2.167720 8.865938 3.399785 1.083327 42 H 3.367749 4.661647 7.123025 4.025629 5.175923 43 H 7.580885 8.288251 2.212130 8.928881 9.552574 44 H 5.475063 4.673480 8.108082 5.956287 5.207705 45 H 9.253364 9.494722 2.734447 10.616774 10.835804 46 H 7.309337 6.525424 2.671568 8.556686 7.883203 47 H 11.257914 11.122370 4.655533 12.616852 12.497350 48 H 9.742754 8.741579 4.634046 10.959144 10.061133 21 22 23 24 25 21 C 0.000000 22 C 6.862450 0.000000 23 C 4.771846 8.833844 0.000000 24 C 7.946218 2.537318 9.758632 0.000000 25 C 2.093642 7.701587 5.264304 8.145666 0.000000 26 C 9.038276 3.024124 11.066047 1.401008 9.315401 27 C 8.097479 3.766602 9.692839 1.401317 7.949235 28 C 10.110161 4.405461 12.163407 2.421233 10.182558 29 C 9.276150 4.947490 10.923668 2.421324 8.945208 30 C 10.217035 5.203680 12.098681 2.791405 10.013832 31 C 11.476924 6.617322 13.372535 4.229361 11.128412 32 H 4.770204 4.233241 4.840721 5.698314 5.930847 33 H 3.248541 3.822951 6.107735 4.703831 3.885057 34 H 2.646382 4.474627 5.188184 5.996049 4.137358 35 H 6.324315 4.859254 5.676441 4.852614 6.520008 36 H 5.972832 5.800709 4.269900 6.373138 6.462781 37 H 6.873641 4.685575 5.899496 5.345411 7.541820 38 H 3.762596 5.611393 5.070009 5.602866 3.242798 39 H 4.631373 7.216999 3.374197 7.339202 4.192315 40 H 4.647986 8.532970 2.162772 9.980594 5.918035 41 H 5.611803 9.394239 2.140777 9.767561 5.291193 42 H 1.081289 6.901566 4.879097 8.299736 3.154733 43 H 7.587888 1.079963 9.809365 2.940653 8.489100 44 H 3.137900 8.543027 5.808937 8.746957 1.080549 45 H 9.191462 2.728550 11.317250 2.161371 9.690290 46 H 7.441476 4.028209 8.775856 2.146102 7.181318 47 H 10.990401 5.070717 13.161382 3.406164 11.123049 48 H 9.597561 5.890112 11.069757 3.406673 9.041915 26 27 28 29 30 26 C 0.000000 27 C 2.417227 0.000000 28 C 1.385571 2.791703 0.000000 29 C 2.790672 1.386435 2.428289 0.000000 30 C 2.407625 2.408063 1.400328 1.399190 0.000000 31 C 3.721503 3.722857 2.455421 2.455892 1.437957 32 H 6.807224 6.151248 8.076575 7.529864 8.391645 33 H 5.806739 4.978823 6.905734 6.223697 7.084282 34 H 7.032752 6.454151 8.262906 7.775218 8.589405 35 H 6.169327 4.655416 7.109951 5.838411 6.967472 36 H 7.647815 6.345337 8.703994 7.579627 8.673638 37 H 6.472124 5.553594 7.567171 6.794256 7.706958 38 H 6.943191 5.239330 7.802223 6.327296 7.533767 39 H 8.730474 6.920265 9.610624 7.994532 9.283293 40 H 11.157111 10.214257 12.389630 11.544633 12.566560 41 H 11.150286 9.396419 12.074887 10.469636 11.765128 42 H 9.324682 8.610900 10.476889 9.845416 10.712702 43 H 2.916524 4.302628 4.246722 5.300178 5.276045 44 H 9.921810 8.405888 10.686358 9.290617 10.396971 45 H 1.084708 3.404503 2.134639 3.875250 3.386876 46 H 3.394254 1.083496 3.875094 2.149717 3.395517 47 H 2.149746 3.875876 1.084216 3.408675 2.156271 48 H 3.875011 2.150748 3.408587 1.084376 2.154707 31 32 33 34 35 31 C 0.000000 32 H 9.800833 0.000000 33 H 8.409850 3.315141 0.000000 34 H 9.967248 2.552296 1.782467 0.000000 35 H 8.216909 3.060950 4.278008 4.703033 0.000000 36 H 9.957895 2.508293 4.744015 4.512377 1.778092 37 H 9.020449 2.486660 4.913726 4.830405 1.775030 38 H 8.712982 4.040591 2.566396 3.505202 3.466643 39 H 10.436719 4.324652 4.494531 4.651336 3.483748 40 H 13.930087 4.497633 6.144852 4.710438 6.410790 41 H 12.910449 5.805703 6.570241 6.205702 5.498156 42 H 12.019885 4.675753 3.642962 2.539724 6.705827 43 H 6.617879 5.170797 4.638423 5.240154 5.921047 44 H 11.421889 6.873201 4.773470 5.189044 7.136215 45 H 4.587886 6.827639 6.012247 7.041344 6.621771 46 H 4.602648 5.588073 4.469508 5.944951 3.819201 47 H 2.672670 8.953358 7.802523 9.107053 8.123528 48 H 2.672863 8.066448 6.708013 8.310777 6.071261 36 37 38 39 40 36 H 0.000000 37 H 1.774390 0.000000 38 H 3.969353 4.812926 0.000000 39 H 3.135237 4.671246 2.369239 0.000000 40 H 4.909057 6.129730 6.009502 4.955478 0.000000 41 H 4.471452 6.241692 4.724098 2.505798 4.296563 42 H 6.185964 6.984935 4.573527 5.295897 4.263726 43 H 6.845761 5.662149 6.589126 8.271168 9.382188 44 H 7.154205 8.305557 3.761353 4.557324 6.702344 45 H 7.947132 6.666653 7.466913 9.239175 11.201794 46 H 5.528296 4.965716 4.314286 5.895257 9.444455 47 H 9.684638 8.471385 8.838161 10.671657 13.301987 48 H 7.835777 7.221239 6.417874 7.968565 11.879890 41 42 43 44 45 41 H 0.000000 42 H 6.086682 0.000000 43 H 10.438272 7.561532 0.000000 44 H 5.502928 4.171104 9.332393 0.000000 45 H 11.594772 9.357292 2.268811 10.376489 0.000000 46 H 8.370591 8.019683 4.770016 7.608315 4.294484 47 H 13.130091 11.311874 4.704636 11.636546 2.463301 48 H 10.407430 10.256328 6.320216 9.272085 4.959556 46 47 48 46 H 0.000000 47 H 4.959289 0.000000 48 H 2.487375 4.300591 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864216 0.0619023 0.0598875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.1973303353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.007160 -0.006044 -0.008437 Rot= 1.000000 0.000795 0.000146 -0.000394 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3619 782. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2297 2036. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87902244 A.U. after 11 cycles NFock= 11 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 0.000083702 -0.000086595 -0.000310208 2 9 -0.000180214 0.000711928 -0.000287390 3 9 -0.000620036 -0.000121070 -0.000161487 4 8 0.000629068 -0.000471216 0.000365882 5 7 -0.000112870 0.000981557 -0.000557388 6 7 0.000712459 0.000309089 -0.000426526 7 7 0.000590623 -0.000759473 -0.000505003 8 7 -0.001134758 0.001036130 0.000293743 9 7 0.000076672 0.000030875 0.000012452 10 6 -0.000254873 -0.000654747 0.000277936 11 6 -0.000153637 0.000437466 -0.000105072 12 6 0.000364526 -0.000535006 -0.000575233 13 6 -0.000130278 0.000291223 -0.000243927 14 6 0.000160056 0.000304445 0.000195252 15 6 -0.000322841 0.000223001 0.000504278 16 6 0.000299156 -0.000126507 0.000820418 17 6 0.000272222 0.000429166 0.000541820 18 6 -0.000256031 -0.000394969 -0.000429839 19 6 -0.000418216 -0.000075840 -0.000292933 20 6 -0.000474153 -0.000004289 -0.000092989 21 6 0.000449675 -0.000104888 -0.001194161 22 6 -0.000147953 0.000145180 0.000193519 23 6 0.001055504 0.000222817 0.000357404 24 6 -0.000267754 0.000135712 -0.000272029 25 6 -0.000053329 -0.001191337 0.001608520 26 6 -0.000156780 -0.000047556 0.000026448 27 6 -0.000160408 -0.000320641 0.000788136 28 6 0.000252506 0.000135630 -0.000288797 29 6 0.000315795 0.000147365 -0.000247974 30 6 -0.000130097 -0.000097171 0.000349376 31 6 -0.000002067 -0.000014269 -0.000145419 32 1 0.000318344 -0.000028600 -0.000320629 33 1 0.000003697 -0.000007638 0.000111508 34 1 -0.000407549 -0.000318757 0.000187789 35 1 0.000056505 -0.000024679 -0.000291358 36 1 0.000110049 -0.000048862 0.000024020 37 1 0.000107825 -0.000002484 -0.000042409 38 1 0.000039032 0.000072109 0.000285603 39 1 -0.000311650 -0.000307490 -0.000249146 40 1 0.000058658 -0.000019216 -0.000008905 41 1 0.000104650 -0.000004482 0.000043817 42 1 -0.000064713 0.000202064 -0.000029758 43 1 -0.000177245 0.000028627 0.000048586 44 1 -0.000024415 -0.000098856 0.000139279 45 1 0.000052398 0.000032141 -0.000065004 46 1 -0.000053980 0.000034214 -0.000112028 47 1 -0.000058478 -0.000006186 -0.000014182 48 1 -0.000038795 -0.000037913 0.000094008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608520 RMS 0.000388669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438437 RMS 0.000328231 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= -4.68D-05 DEPred=-1.90D-04 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.87D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00240 0.00360 0.00554 0.00683 Eigenvalues --- 0.01050 0.01100 0.01233 0.01394 0.01575 Eigenvalues --- 0.01576 0.01624 0.01697 0.01729 0.01788 Eigenvalues --- 0.01998 0.02090 0.02103 0.02149 0.02154 Eigenvalues --- 0.02172 0.02182 0.02184 0.02192 0.02200 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02266 Eigenvalues --- 0.02271 0.02279 0.02287 0.02369 0.02385 Eigenvalues --- 0.02483 0.02538 0.02568 0.03911 0.04457 Eigenvalues --- 0.04775 0.04989 0.05425 0.05637 0.05725 Eigenvalues --- 0.05759 0.06334 0.07035 0.09187 0.12538 Eigenvalues --- 0.14469 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16771 Eigenvalues --- 0.16810 0.17628 0.18103 0.21688 0.22014 Eigenvalues --- 0.22374 0.22576 0.23310 0.23641 0.23786 Eigenvalues --- 0.23890 0.24253 0.24571 0.24645 0.24793 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26368 0.27452 0.29106 0.29264 Eigenvalues --- 0.29392 0.29993 0.31820 0.32898 0.34089 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34877 Eigenvalues --- 0.35216 0.35366 0.35473 0.35483 0.35516 Eigenvalues --- 0.35548 0.35623 0.35697 0.35849 0.35996 Eigenvalues --- 0.36053 0.38280 0.39751 0.41862 0.42502 Eigenvalues --- 0.42916 0.43174 0.44679 0.45617 0.45803 Eigenvalues --- 0.46717 0.46798 0.47203 0.47369 0.47513 Eigenvalues --- 0.47696 0.48049 0.48209 0.49337 0.52151 Eigenvalues --- 0.52707 0.53712 0.55154 0.56611 0.58779 Eigenvalues --- 0.61211 0.65548 1.29339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.45069966D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39046 0.60954 Iteration 1 RMS(Cart)= 0.03963233 RMS(Int)= 0.00049995 Iteration 2 RMS(Cart)= 0.00086235 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30064 -0.00036 0.00162 -0.00332 -0.00170 3.29894 R2 3.24340 -0.00031 0.00149 -0.00300 -0.00151 3.24189 R3 2.55605 -0.00043 0.00144 -0.00282 -0.00138 2.55466 R4 2.53011 0.00065 -0.00220 0.00427 0.00207 2.53218 R5 2.65783 -0.00030 -0.00265 0.00397 0.00132 2.65915 R6 1.83927 0.00002 0.00001 0.00002 0.00002 1.83930 R7 2.55019 -0.00097 -0.00140 0.00129 -0.00011 2.55008 R8 2.73969 0.00030 -0.00101 0.00212 0.00111 2.74080 R9 2.53649 0.00008 0.00204 -0.00325 -0.00122 2.53527 R10 2.44734 0.00048 -0.00198 0.00367 0.00169 2.44903 R11 2.60951 -0.00037 -0.00159 0.00218 0.00059 2.61010 R12 2.49793 0.00034 0.00069 -0.00082 -0.00013 2.49780 R13 2.49795 -0.00030 -0.00320 0.00497 0.00177 2.49972 R14 2.56167 -0.00031 -0.00155 0.00220 0.00065 2.56232 R15 2.18806 0.00007 -0.00052 0.00089 0.00037 2.18843 R16 2.94309 -0.00083 -0.00115 0.00012 -0.00103 2.94206 R17 2.92589 -0.00096 -0.00099 -0.00037 -0.00136 2.92452 R18 2.89493 0.00008 -0.00019 0.00047 0.00028 2.89521 R19 2.89326 -0.00004 -0.00047 0.00070 0.00023 2.89349 R20 2.84880 -0.00033 -0.00117 0.00131 0.00014 2.84894 R21 2.06972 -0.00040 0.00081 -0.00202 -0.00121 2.06851 R22 2.06522 0.00001 0.00029 -0.00045 -0.00017 2.06505 R23 2.05943 0.00041 0.00051 -0.00015 0.00036 2.05979 R24 2.63246 0.00018 -0.00041 0.00091 0.00050 2.63296 R25 2.63780 -0.00009 -0.00072 0.00107 0.00036 2.63816 R26 2.06031 0.00023 0.00006 0.00027 0.00034 2.06065 R27 2.06433 -0.00010 0.00014 -0.00040 -0.00026 2.06407 R28 2.06355 0.00003 0.00016 -0.00022 -0.00005 2.06349 R29 2.61467 0.00015 -0.00015 0.00044 0.00029 2.61496 R30 2.62983 0.00017 -0.00029 0.00068 0.00039 2.63021 R31 2.04787 -0.00013 0.00013 -0.00041 -0.00029 2.04758 R32 2.58509 0.00024 0.00002 0.00022 0.00024 2.58533 R33 2.78785 -0.00021 -0.00057 0.00060 0.00002 2.78787 R34 2.62115 -0.00029 -0.00012 -0.00016 -0.00029 2.62086 R35 2.04604 -0.00004 -0.00026 0.00037 0.00010 2.04614 R36 2.61883 -0.00019 -0.00018 0.00005 -0.00014 2.61869 R37 2.04719 -0.00007 -0.00021 0.00022 0.00001 2.04720 R38 2.04334 -0.00009 -0.00006 -0.00005 -0.00011 2.04323 R39 2.04083 -0.00007 -0.00044 0.00061 0.00017 2.04100 R40 2.64752 0.00005 -0.00125 0.00211 0.00086 2.64838 R41 2.64811 -0.00053 -0.00158 0.00192 0.00033 2.64844 R42 2.04194 -0.00016 -0.00045 0.00047 0.00003 2.04197 R43 2.61835 0.00022 0.00013 0.00007 0.00019 2.61854 R44 2.04980 -0.00007 0.00049 -0.00093 -0.00043 2.04937 R45 2.61998 0.00028 0.00039 -0.00031 0.00008 2.62006 R46 2.04751 0.00011 0.00065 -0.00089 -0.00024 2.04727 R47 2.64624 -0.00026 -0.00114 0.00155 0.00041 2.64665 R48 2.04887 -0.00006 0.00006 -0.00019 -0.00013 2.04874 R49 2.64409 -0.00008 -0.00072 0.00108 0.00036 2.64445 R50 2.04917 -0.00010 -0.00002 -0.00014 -0.00016 2.04901 R51 2.71734 0.00012 0.00094 -0.00136 -0.00042 2.71692 A1 1.56034 -0.00006 -0.00160 0.00245 0.00085 1.56119 A2 1.87933 -0.00036 -0.00086 0.00012 -0.00074 1.87859 A3 2.09694 0.00002 -0.00070 0.00110 0.00040 2.09734 A4 1.91244 0.00018 -0.00095 0.00175 0.00080 1.91324 A5 2.26569 -0.00021 0.00128 -0.00268 -0.00141 2.26429 A6 1.95220 -0.00038 0.00064 -0.00188 -0.00123 1.95097 A7 1.79528 -0.00092 -0.00274 0.00224 -0.00050 1.79478 A8 1.79548 -0.00140 -0.00366 0.00259 -0.00106 1.79441 A9 1.87533 -0.00109 -0.00276 0.00067 -0.00210 1.87323 A10 1.90352 0.00037 -0.00133 0.00186 0.00053 1.90405 A11 1.92740 0.00072 0.00212 0.00073 0.00284 1.93024 A12 1.92031 0.00039 0.00093 -0.00138 -0.00044 1.91987 A13 1.90678 0.00107 0.00080 0.00365 0.00445 1.91124 A14 1.92976 -0.00144 0.00016 -0.00536 -0.00520 1.92456 A15 1.93983 0.00018 -0.00202 0.00347 0.00147 1.94129 A16 1.94971 -0.00038 -0.00251 0.00181 -0.00069 1.94903 A17 1.85616 0.00019 0.00127 0.00006 0.00132 1.85748 A18 1.92100 0.00001 -0.00186 0.00203 0.00019 1.92119 A19 1.91254 -0.00001 0.00397 -0.00517 -0.00121 1.91133 A20 1.88242 0.00003 0.00152 -0.00267 -0.00116 1.88126 A21 1.92935 -0.00060 0.00014 -0.00211 -0.00197 1.92738 A22 1.89866 0.00024 0.00168 -0.00125 0.00043 1.89909 A23 1.87908 0.00016 0.00037 -0.00133 -0.00097 1.87811 A24 1.89216 0.00025 -0.00249 0.00555 0.00306 1.89522 A25 1.95284 -0.00004 -0.00050 -0.00047 -0.00097 1.95187 A26 1.91115 -0.00000 0.00092 -0.00051 0.00042 1.91156 A27 2.13430 -0.00096 0.00113 -0.00410 -0.00299 2.13132 A28 2.11377 0.00098 -0.00090 0.00372 0.00281 2.11658 A29 2.03510 -0.00002 -0.00023 0.00042 0.00018 2.03528 A30 1.91465 0.00024 -0.00336 0.00640 0.00304 1.91769 A31 1.92934 0.00004 0.00010 -0.00002 0.00008 1.92942 A32 1.91911 -0.00001 0.00090 -0.00155 -0.00065 1.91846 A33 1.90422 -0.00013 0.00111 -0.00225 -0.00114 1.90309 A34 1.89992 -0.00012 0.00032 -0.00098 -0.00065 1.89927 A35 1.89620 -0.00002 0.00097 -0.00172 -0.00075 1.89545 A36 1.98773 0.00026 0.00073 -0.00056 0.00017 1.98790 A37 2.11511 -0.00037 0.00069 -0.00201 -0.00132 2.11379 A38 2.18034 0.00011 -0.00143 0.00256 0.00113 2.18148 A39 2.07447 -0.00009 0.00036 -0.00084 -0.00050 2.07398 A40 2.04828 0.00010 -0.00033 0.00074 0.00040 2.04868 A41 2.16043 -0.00001 -0.00004 0.00008 0.00004 2.16047 A42 2.12726 -0.00007 -0.00006 -0.00005 -0.00011 2.12715 A43 2.05999 0.00044 -0.00219 0.00513 0.00294 2.06292 A44 2.09592 -0.00037 0.00224 -0.00509 -0.00285 2.09308 A45 2.00272 0.00016 -0.00031 0.00084 0.00053 2.00325 A46 2.07588 -0.00021 -0.00254 0.00368 0.00114 2.07703 A47 2.20457 0.00006 0.00283 -0.00451 -0.00168 2.20289 A48 2.04275 -0.00008 0.00083 -0.00158 -0.00075 2.04200 A49 2.11515 0.00000 0.00038 -0.00064 -0.00027 2.11488 A50 2.12528 0.00008 -0.00121 0.00222 0.00102 2.12630 A51 2.06783 0.00001 0.00100 -0.00165 -0.00065 2.06718 A52 2.12576 -0.00009 0.00079 -0.00160 -0.00081 2.12495 A53 2.08960 0.00008 -0.00178 0.00324 0.00146 2.09106 A54 1.92362 0.00077 0.00294 -0.00291 0.00003 1.92365 A55 2.13916 -0.00020 -0.00076 0.00095 0.00019 2.13936 A56 2.22039 -0.00057 -0.00218 0.00194 -0.00025 2.22014 A57 1.92178 0.00003 0.00052 -0.00086 -0.00034 1.92144 A58 2.11145 -0.00017 0.00074 -0.00178 -0.00104 2.11041 A59 2.24990 0.00015 -0.00126 0.00266 0.00140 2.25130 A60 2.06749 -0.00009 0.00053 -0.00105 -0.00053 2.06696 A61 2.08270 -0.00008 0.00097 -0.00174 -0.00077 2.08192 A62 2.13300 0.00017 -0.00149 0.00279 0.00130 2.13430 A63 2.11783 0.00025 0.00257 -0.00362 -0.00105 2.11678 A64 2.08466 -0.00017 -0.00242 0.00361 0.00119 2.08585 A65 2.08069 -0.00009 -0.00015 0.00002 -0.00013 2.08056 A66 1.99782 0.00137 0.00435 -0.00366 0.00068 1.99850 A67 2.12634 -0.00064 -0.00165 0.00113 -0.00051 2.12583 A68 2.15901 -0.00073 -0.00270 0.00253 -0.00017 2.15884 A69 2.10590 0.00005 0.00026 -0.00030 -0.00004 2.10585 A70 2.09912 0.00003 -0.00106 0.00186 0.00081 2.09993 A71 2.07809 -0.00008 0.00078 -0.00154 -0.00076 2.07733 A72 2.10455 0.00011 -0.00097 0.00184 0.00087 2.10542 A73 2.07540 0.00002 -0.00249 0.00423 0.00174 2.07714 A74 2.10323 -0.00013 0.00346 -0.00608 -0.00261 2.10062 A75 2.08717 -0.00002 0.00113 -0.00186 -0.00074 2.08643 A76 2.10357 -0.00002 0.00149 -0.00253 -0.00104 2.10254 A77 2.09242 0.00003 -0.00262 0.00440 0.00178 2.09419 A78 2.08814 -0.00001 0.00222 -0.00369 -0.00147 2.08667 A79 2.10372 -0.00003 0.00040 -0.00076 -0.00036 2.10336 A80 2.09132 0.00004 -0.00262 0.00445 0.00183 2.09315 A81 2.09989 -0.00004 -0.00249 0.00401 0.00152 2.10141 A82 2.09063 0.00008 0.00076 -0.00107 -0.00031 2.09032 A83 2.09267 -0.00004 0.00173 -0.00294 -0.00121 2.09146 A84 3.14221 -0.00009 -0.00115 -0.00141 -0.00255 3.13966 A85 3.14202 -0.00004 -0.00055 -0.00049 -0.00104 3.14098 D1 0.00452 0.00008 0.00141 0.00061 0.00202 0.00654 D2 -3.13785 0.00006 0.00612 -0.00811 -0.00199 -3.13985 D3 -0.00362 -0.00012 -0.00228 -0.00030 -0.00258 -0.00620 D4 3.12801 -0.00006 -0.00217 0.00131 -0.00086 3.12715 D5 -2.88513 0.00046 0.01448 -0.01643 -0.00194 -2.88707 D6 -0.80408 0.00051 0.01330 -0.01667 -0.00337 -0.80745 D7 1.31987 -0.00058 0.01398 -0.02166 -0.00768 1.31220 D8 3.02941 0.00003 0.00025 0.00047 0.00072 3.03013 D9 0.01133 0.00016 0.00295 -0.00057 0.00239 0.01372 D10 -1.03099 -0.00002 0.00420 -0.00298 0.00122 -1.02977 D11 1.04475 0.00008 0.00227 0.00178 0.00405 1.04880 D12 3.11433 0.00030 0.00449 -0.00025 0.00424 3.11857 D13 1.95890 -0.00013 0.00065 -0.00126 -0.00061 1.95829 D14 -2.24855 -0.00004 -0.00128 0.00351 0.00222 -2.24632 D15 -0.17897 0.00018 0.00094 0.00147 0.00241 -0.17656 D16 -0.01675 -0.00020 -0.00337 0.00058 -0.00279 -0.01954 D17 3.12892 -0.00003 -0.00379 0.00520 0.00142 3.13033 D18 -3.01920 -0.00008 -0.00011 -0.00100 -0.00111 -3.02030 D19 0.12647 0.00009 -0.00052 0.00362 0.00310 0.12957 D20 -0.00403 -0.00001 -0.00010 -0.00073 -0.00083 -0.00486 D21 3.13837 0.00001 -0.00501 0.00837 0.00336 -3.14145 D22 0.00114 -0.00009 -0.00176 0.00050 -0.00126 -0.00012 D23 -3.13495 0.00001 0.00130 -0.00125 0.00005 -3.13489 D24 -0.00254 -0.00009 -0.00175 0.00048 -0.00127 -0.00381 D25 3.13292 -0.00005 -0.00156 0.00132 -0.00024 3.13268 D26 0.01406 0.00012 0.00209 -0.00025 0.00184 0.01590 D27 -3.13185 -0.00006 0.00253 -0.00514 -0.00261 -3.13446 D28 -0.00711 -0.00002 -0.00016 -0.00015 -0.00032 -0.00742 D29 3.14075 -0.00006 -0.00037 -0.00101 -0.00137 3.13938 D30 -0.93868 -0.00002 0.02776 -0.01441 0.01336 -0.92532 D31 1.21439 -0.00016 0.02209 -0.00792 0.01417 1.22857 D32 -3.01919 -0.00022 0.02333 -0.01013 0.01320 -3.00598 D33 -3.00895 -0.00004 0.03045 -0.01626 0.01419 -2.99476 D34 -0.85587 -0.00018 0.02478 -0.00977 0.01501 -0.84086 D35 1.19374 -0.00024 0.02601 -0.01198 0.01404 1.20777 D36 1.15267 0.00081 0.02914 -0.01109 0.01806 1.17073 D37 -2.97744 0.00067 0.02347 -0.00460 0.01887 -2.95857 D38 -0.92783 0.00061 0.02471 -0.00681 0.01790 -0.90993 D39 1.27942 0.00049 0.00716 -0.00502 0.00214 1.28157 D40 -0.80025 0.00039 0.00656 -0.00566 0.00090 -0.79935 D41 -2.90963 0.00026 0.00739 -0.00845 -0.00106 -2.91069 D42 -2.95090 -0.00039 0.00357 -0.00391 -0.00034 -2.95124 D43 1.25261 -0.00049 0.00298 -0.00456 -0.00158 1.25103 D44 -0.85677 -0.00062 0.00380 -0.00734 -0.00354 -0.86031 D45 -0.84309 0.00027 0.00529 -0.00372 0.00157 -0.84153 D46 -2.92277 0.00017 0.00469 -0.00437 0.00033 -2.92244 D47 1.25104 0.00003 0.00552 -0.00715 -0.00163 1.24941 D48 -3.07514 0.00049 0.02907 0.02978 0.05886 -3.01628 D49 0.07149 0.00025 0.02964 0.01912 0.04877 0.12025 D50 1.14907 0.00075 0.03070 0.02631 0.05700 1.20607 D51 -1.98750 0.00051 0.03127 0.01565 0.04691 -1.94058 D52 -0.96677 0.00048 0.02891 0.02906 0.05797 -0.90880 D53 2.17985 0.00024 0.02948 0.01840 0.04788 2.22774 D54 1.11828 -0.00027 -0.00424 -0.00227 -0.00651 1.11177 D55 -0.98239 -0.00028 -0.00353 -0.00358 -0.00712 -0.98950 D56 -3.07596 -0.00027 -0.00538 -0.00044 -0.00582 -3.08178 D57 -1.05114 0.00009 0.00170 -0.00850 -0.00680 -1.05794 D58 3.13137 0.00008 0.00241 -0.00982 -0.00740 3.12397 D59 1.03780 0.00009 0.00057 -0.00668 -0.00611 1.03169 D60 -3.11846 0.00006 -0.00145 -0.00331 -0.00476 -3.12322 D61 1.06406 0.00004 -0.00074 -0.00463 -0.00536 1.05869 D62 -1.02952 0.00005 -0.00258 -0.00149 -0.00407 -1.03359 D63 1.86654 0.00000 -0.00159 0.00135 -0.00024 1.86631 D64 -1.27592 -0.00003 0.00366 -0.00838 -0.00472 -1.28064 D65 -2.25294 -0.00004 -0.00728 0.00858 0.00130 -2.25164 D66 0.88779 -0.00007 -0.00203 -0.00115 -0.00318 0.88460 D67 -0.16719 -0.00003 -0.00263 0.00188 -0.00076 -0.16795 D68 2.97354 -0.00005 0.00261 -0.00785 -0.00524 2.96830 D69 0.00609 0.00027 0.00242 0.00097 0.00340 0.00950 D70 -3.14049 -0.00009 0.00093 -0.00549 -0.00454 3.13815 D71 -3.14032 0.00050 0.00188 0.01119 0.01306 -3.12726 D72 -0.00371 0.00015 0.00038 0.00473 0.00511 0.00140 D73 3.13794 0.00007 -0.00103 0.00532 0.00429 -3.14095 D74 0.00235 0.00026 0.00143 0.00648 0.00793 0.01028 D75 0.00110 -0.00015 -0.00050 -0.00475 -0.00525 -0.00415 D76 -3.13448 0.00004 0.00196 -0.00359 -0.00162 -3.13610 D77 3.14041 -0.00040 -0.00178 -0.00773 -0.00951 3.13089 D78 -0.00009 -0.00032 -0.00104 -0.00657 -0.00760 -0.00769 D79 0.00373 -0.00005 -0.00031 -0.00136 -0.00167 0.00206 D80 -3.13676 0.00004 0.00043 -0.00019 0.00024 -3.13652 D81 0.00125 0.00007 0.00057 0.00151 0.00208 0.00333 D82 -3.14106 0.00010 0.00044 0.00234 0.00278 -3.13829 D83 3.13671 -0.00012 -0.00197 0.00036 -0.00159 3.13512 D84 -0.00560 -0.00009 -0.00210 0.00119 -0.00090 -0.00650 D85 0.00226 0.00014 0.00278 -0.00004 0.00274 0.00500 D86 -3.12836 0.00008 0.00264 -0.00178 0.00086 -3.12750 D87 3.13787 0.00004 -0.00058 0.00190 0.00133 3.13920 D88 0.00725 -0.00002 -0.00072 0.00016 -0.00055 0.00670 D89 -2.94969 -0.00006 -0.00171 0.00053 -0.00117 -2.95086 D90 0.19291 -0.00007 -0.00173 0.00013 -0.00160 0.19131 D91 0.19811 0.00005 0.00176 -0.00147 0.00029 0.19841 D92 -2.94247 0.00003 0.00174 -0.00187 -0.00013 -2.94260 D93 3.14115 -0.00001 -0.00066 0.00102 0.00036 3.14151 D94 -0.00113 -0.00005 0.00036 -0.00222 -0.00186 -0.00299 D95 -0.00154 -0.00009 -0.00141 -0.00016 -0.00157 -0.00311 D96 3.13936 -0.00013 -0.00039 -0.00340 -0.00379 3.13557 D97 3.13965 -0.00000 0.00054 -0.00112 -0.00058 3.13907 D98 -0.00125 0.00004 -0.00049 0.00214 0.00165 0.00040 D99 -0.00124 -0.00004 0.00066 -0.00193 -0.00126 -0.00250 D100 3.14105 0.00001 -0.00037 0.00134 0.00097 -3.14116 D101 -3.13215 -0.00001 0.00066 -0.00146 -0.00080 -3.13295 D102 0.02322 -0.00001 0.00186 -0.00339 -0.00153 0.02169 D103 0.00844 0.00000 0.00068 -0.00105 -0.00037 0.00806 D104 -3.11937 0.00000 0.00188 -0.00298 -0.00110 -3.12048 D105 3.13391 0.00001 -0.00088 0.00176 0.00088 3.13480 D106 -0.00504 0.00001 -0.00151 0.00277 0.00126 -0.00378 D107 -0.00669 -0.00000 -0.00090 0.00137 0.00047 -0.00623 D108 3.13753 -0.00000 -0.00153 0.00238 0.00084 3.13838 D109 -0.00445 -0.00000 0.00001 -0.00006 -0.00006 -0.00451 D110 -3.13939 0.00001 0.00039 -0.00051 -0.00012 -3.13951 D111 3.12352 -0.00000 -0.00119 0.00187 0.00068 3.12420 D112 -0.01142 0.00000 -0.00081 0.00142 0.00061 -0.01081 D113 0.00101 0.00001 0.00044 -0.00057 -0.00013 0.00088 D114 -3.13861 -0.00001 -0.00011 0.00003 -0.00007 -3.13868 D115 3.13993 0.00001 0.00108 -0.00158 -0.00050 3.13942 D116 0.00031 -0.00000 0.00053 -0.00098 -0.00045 -0.00014 D117 -0.00135 0.00000 -0.00047 0.00087 0.00040 -0.00095 D118 -3.14006 0.00002 -0.00000 0.00044 0.00044 -3.13962 D119 3.13364 -0.00000 -0.00084 0.00129 0.00045 3.13409 D120 -0.00507 0.00001 -0.00037 0.00086 0.00049 -0.00458 D121 0.00306 -0.00001 0.00025 -0.00056 -0.00031 0.00275 D122 -3.14142 -0.00002 -0.00022 -0.00013 -0.00035 3.14142 D123 -3.14049 0.00001 0.00079 -0.00116 -0.00036 -3.14086 D124 -0.00179 -0.00001 0.00032 -0.00073 -0.00041 -0.00219 Item Value Threshold Converged? Maximum Force 0.001438 0.000002 NO RMS Force 0.000328 0.000001 NO Maximum Displacement 0.241666 0.000006 NO RMS Displacement 0.039733 0.000004 NO Predicted change in Energy=-1.249739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758280 -1.566145 2.605501 2 9 0 -3.556679 -0.870547 1.753651 3 9 0 -6.949888 -0.981726 -1.466669 4 8 0 -0.789774 0.303882 -1.230566 5 7 0 -2.199852 1.999631 0.779847 6 7 0 1.569074 -1.037786 0.234087 7 7 0 -1.975444 2.745579 -0.322062 8 7 0 -3.819080 3.467134 0.751613 9 7 0 8.698810 0.801623 -1.713155 10 6 0 -1.508270 -0.184635 -0.123671 11 6 0 -0.867008 -1.544034 0.282117 12 6 0 -1.389790 0.825627 1.042680 13 6 0 -2.979925 -0.402296 -0.489895 14 6 0 -0.781308 -2.495692 -0.914325 15 6 0 0.498690 -1.355304 0.892111 16 6 0 -3.938148 -0.740965 0.463209 17 6 0 -3.427665 -0.263365 -1.804882 18 6 0 2.669167 -0.936356 1.063083 19 6 0 -5.275936 -0.941614 0.171836 20 6 0 -4.761624 -0.457379 -2.151514 21 6 0 -3.308313 2.432901 1.399118 22 6 0 2.416346 -1.185387 2.384354 23 6 0 -5.660924 -0.793864 -1.152340 24 6 0 3.974120 -0.572891 0.478754 25 6 0 -2.970824 3.614852 -0.295846 26 6 0 5.158018 -0.675226 1.221731 27 6 0 4.034584 -0.115357 -0.844572 28 6 0 6.375560 -0.320628 0.663216 29 6 0 5.247519 0.240180 -1.414393 30 6 0 6.421111 0.139186 -0.658912 31 6 0 7.682121 0.506085 -1.243988 32 1 0 -1.518313 -1.977177 1.047856 33 1 0 -0.344718 1.131783 1.133533 34 1 0 -1.727110 0.396788 1.986291 35 1 0 -0.118777 -2.078369 -1.673254 36 1 0 -1.770007 -2.651991 -1.351440 37 1 0 -0.385519 -3.461600 -0.593803 38 1 0 -1.023658 1.241933 -1.343243 39 1 0 -2.702902 -0.005493 -2.567945 40 1 0 -5.985982 -1.199382 0.947582 41 1 0 -5.106294 -0.351980 -3.173133 42 1 0 -3.687451 1.974835 2.302165 43 1 0 3.096364 -1.159198 3.223043 44 1 0 -3.080878 4.377525 -1.053365 45 1 0 5.134543 -1.045634 2.240720 46 1 0 3.117845 -0.040345 -1.416977 47 1 0 7.289764 -0.402839 1.240146 48 1 0 5.291743 0.596480 -2.437517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452907 0.000000 3 F 8.737274 4.679389 0.000000 4 O 4.539700 4.235635 6.297264 0.000000 5 N 4.979790 3.320722 6.041371 2.984233 0.000000 6 N 2.561279 5.348868 8.687256 3.083738 4.871196 7 N 5.885137 4.459289 6.320444 2.862356 1.349445 8 N 7.051455 4.459643 5.874953 4.807483 2.185466 9 N 9.343935 12.845697 15.751915 9.513878 11.244160 10 C 3.807124 2.861957 5.661290 1.407161 2.462854 11 C 2.835518 3.139001 6.354201 2.389345 3.818608 12 C 3.574519 2.842164 6.362235 2.408295 1.450368 13 C 4.991012 2.363346 4.129216 2.417446 2.826661 14 C 3.952666 4.178741 6.375621 2.817391 5.009033 15 C 1.745722 4.174118 7.822066 2.986435 4.307008 16 C 5.227502 1.351870 3.585103 3.724626 3.260797 17 C 6.218589 3.612266 3.610607 2.758637 3.648218 18 C 2.535187 6.264374 9.946251 4.331661 5.692766 19 C 6.536400 2.337313 2.342738 4.862473 4.299173 20 C 7.370746 4.107665 2.352117 4.147681 4.603526 21 C 5.829657 3.331689 5.756168 4.217938 1.341605 22 C 1.715536 6.014477 10.129076 5.056161 5.833357 23 C 7.478233 3.588664 1.339971 4.993923 4.849327 24 C 3.981360 7.643749 11.103412 5.136651 6.695256 25 C 7.011901 4.966133 6.191309 4.073476 2.088170 26 C 4.697472 8.733100 12.406563 6.507583 7.841451 27 C 4.974128 8.059054 11.036132 4.857899 6.780863 28 C 6.072695 10.007040 13.510774 7.437636 8.884531 29 C 6.290916 9.422533 12.258569 6.040427 7.960760 30 C 6.755161 10.314859 13.442192 7.235383 8.936010 31 C 8.188545 11.712881 14.709141 8.474318 10.197057 32 H 2.788922 2.424399 6.067599 3.305330 4.043677 33 H 3.265289 3.835436 7.406499 2.544103 2.078407 34 H 3.227025 2.237763 6.410978 3.351924 2.061090 35 H 4.397652 5.002168 6.921659 2.514225 5.194098 36 H 4.819614 4.000916 5.443733 3.116513 5.134660 37 H 3.890575 4.720206 7.071252 3.840279 5.916397 38 H 5.162672 4.524326 6.330884 0.973313 2.542646 39 H 6.417161 4.489259 4.494744 2.354645 3.934627 40 H 6.954731 2.580579 2.608658 5.831356 4.959495 41 H 8.322261 5.190705 2.589872 4.778710 5.440913 42 H 5.691667 2.900719 5.795589 4.865060 2.128618 43 H 2.452264 6.819488 11.088375 6.089113 6.633046 44 H 7.965780 5.970594 6.622811 4.677086 3.129098 45 H 4.422179 8.706620 12.640501 6.997753 8.074722 46 H 4.906723 7.435818 10.111771 3.927178 6.104542 47 H 6.773312 10.868660 14.506193 8.478373 9.799824 48 H 7.117672 9.900133 12.381066 6.207027 8.273104 6 7 8 9 10 6 N 0.000000 7 N 5.214093 0.000000 8 N 7.042324 2.252201 0.000000 9 N 7.616320 10.938639 13.033710 0.000000 10 C 3.213394 2.973847 4.409238 10.377073 0.000000 11 C 2.488592 4.471515 5.834977 10.049284 1.556871 12 C 3.589011 2.427288 3.600518 10.458253 1.547592 13 C 4.649880 3.308515 4.149459 11.804179 1.532079 14 C 2.994768 5.408111 6.896281 10.068915 2.548449 15 C 1.295968 4.940932 6.474472 8.870272 2.535777 16 C 5.519972 4.077358 4.219650 12.915450 2.560906 17 C 5.452020 3.655331 4.539327 12.173497 2.552792 18 C 1.381205 6.086681 7.847616 6.861827 4.407318 19 C 6.845968 4.973186 4.679276 14.208645 3.854303 20 C 6.790118 4.622622 4.971753 13.526290 3.843286 21 C 6.098513 2.199265 1.322794 12.510728 3.522859 22 C 2.315880 6.485753 7.949360 7.759326 4.763853 23 C 7.365768 5.176850 5.017322 14.458978 4.321326 24 C 2.461754 6.859363 8.782381 5.386692 5.529037 25 C 6.522158 1.321780 1.355924 12.087323 4.074900 26 C 3.739974 8.060489 9.897900 4.830306 6.818370 27 C 2.844842 6.676707 8.778501 4.832214 5.589966 28 C 4.878604 8.950513 10.875920 3.507716 7.924169 29 C 4.228670 7.722786 9.864484 3.509400 6.891090 30 C 5.071980 8.798232 10.859389 2.595798 7.954019 31 C 6.475924 9.956598 12.042751 1.158066 9.284152 32 H 3.328158 4.938631 5.917923 10.942327 2.141445 33 H 3.029626 2.717050 4.203679 9.486730 2.160410 34 H 3.999131 3.302572 3.915072 11.070213 2.199519 35 H 2.751292 5.342603 7.093998 9.276088 2.813916 36 H 4.033487 5.498690 6.787136 11.029706 2.768351 37 H 3.221911 6.413329 7.849002 10.097181 3.495725 38 H 3.795701 2.051746 4.141778 9.739461 1.938376 39 H 5.212177 3.625133 4.931983 11.462162 2.726483 40 H 7.590392 5.767073 5.148809 15.057445 4.714573 41 H 7.525956 5.246495 5.625494 13.929941 4.719428 42 H 6.401865 3.226698 2.156036 13.073587 3.911115 43 H 3.358751 7.316987 8.679532 7.719992 5.775198 44 H 7.252943 2.102388 2.152138 12.328157 4.914340 45 H 4.091357 8.455357 10.136561 5.634669 7.103423 46 H 2.473781 5.907776 8.070075 5.651885 4.805663 47 H 5.843082 9.909446 11.773775 3.486850 8.905785 48 H 4.864829 7.868023 10.070665 3.489254 7.225247 11 12 13 14 15 11 C 0.000000 12 C 2.543039 0.000000 13 C 2.522694 2.526878 0.000000 14 C 1.531167 3.902727 3.065349 0.000000 15 C 1.507595 2.888856 3.862503 2.490400 0.000000 16 C 3.179562 3.046986 1.393304 3.865528 4.499656 17 C 3.542971 3.667076 1.396052 3.574854 4.886959 18 C 3.672018 4.424944 5.882959 4.271704 2.217142 19 C 4.451260 4.357022 2.449575 4.878174 5.834059 20 C 4.719260 4.818531 2.436896 4.639856 6.143356 21 C 4.798298 2.528064 3.422653 6.002399 5.394518 22 C 3.915155 4.508984 6.163950 4.777360 2.435788 23 C 5.059847 5.067884 2.789249 5.173347 6.514279 24 C 4.941488 5.571839 7.023256 5.315254 3.586314 25 C 5.601266 3.474348 4.021843 6.520371 6.176668 26 C 6.159435 6.720000 8.320473 6.569051 4.720221 27 C 5.228399 5.819880 7.029329 5.372493 4.129901 28 C 7.355050 7.858661 9.426635 7.644626 5.971646 29 C 6.591587 7.101678 8.304114 6.639414 5.515153 30 C 7.538929 8.023515 9.418134 7.673504 6.301924 31 C 8.922981 9.361118 10.727210 8.986043 7.722006 32 H 1.094608 2.805754 2.642203 2.159210 2.116432 33 H 2.856167 1.092777 3.454451 4.188425 2.637276 34 H 2.722273 1.089995 2.887833 4.204112 3.036650 35 H 2.160750 4.174321 3.520756 1.090448 2.735907 36 H 2.170596 4.239127 2.695791 1.092256 3.444111 37 H 2.162436 4.697547 4.012615 1.091954 2.725114 38 H 3.229233 2.449488 2.694193 3.769953 3.749666 39 H 3.722965 3.930856 2.133655 3.553599 4.903485 40 H 5.173540 5.023413 3.426086 5.677653 6.486783 41 H 5.597436 5.742146 3.423995 5.329467 6.996336 42 H 4.941450 2.861158 3.734561 6.227125 5.531894 43 H 4.950299 5.368341 7.161012 5.825836 3.495656 44 H 6.461393 4.457484 4.813978 7.249032 7.033031 45 H 6.332704 6.892303 8.585728 6.859611 4.837951 46 H 4.585527 5.207551 6.178454 4.635168 3.731082 47 H 8.291748 8.768283 10.414392 8.611852 6.866368 48 H 7.064589 7.537052 8.556358 6.983092 6.153798 16 17 18 19 20 16 C 0.000000 17 C 2.373379 0.000000 18 C 6.637367 6.771226 0.000000 19 C 1.383775 2.789899 7.994937 0.000000 20 C 2.755959 1.391848 8.110469 2.428365 0.000000 21 C 3.368388 4.189237 6.869867 4.094522 4.803417 22 C 6.653413 7.249295 1.368097 8.007862 8.522167 23 C 2.362361 2.386354 8.620836 1.386898 1.385753 24 C 7.914068 7.752239 1.475279 9.262488 9.123862 25 C 4.526038 4.186462 7.373580 5.127734 4.820117 26 C 9.127974 9.112846 2.507536 10.490025 10.479767 27 C 8.103465 7.525242 2.485468 9.402211 8.899345 28 C 10.324208 10.109303 3.778408 11.678375 11.488180 29 C 9.426798 8.698555 3.764309 10.707748 10.060461 30 C 10.456963 9.923391 4.266045 11.776212 11.297668 31 C 11.811025 11.150516 5.703764 13.115320 12.513938 32 H 2.779502 3.836781 4.314920 3.994938 4.802584 33 H 4.107221 4.481660 3.655908 5.435140 5.729400 34 H 2.915982 4.207217 4.685813 4.204489 5.201856 35 H 4.576103 3.776281 4.069935 5.594001 4.940887 36 H 3.412595 2.942614 5.336627 4.187755 3.795552 37 H 4.597858 4.577125 4.295723 5.554521 5.531916 38 H 3.960986 2.873723 4.916534 5.014500 4.184896 39 H 3.354794 1.083533 6.550572 3.873399 2.148476 40 H 2.153691 3.872618 8.659915 1.082770 3.413798 41 H 3.839121 2.167432 8.873828 3.400773 1.083333 42 H 3.289404 4.684534 7.100489 3.945537 5.186980 43 H 7.568089 8.285258 2.213048 8.913619 9.546014 44 H 5.406834 4.714117 8.110469 5.883251 5.235183 45 H 9.250194 9.502118 2.734382 10.614573 10.843056 46 H 7.335735 6.560786 2.674854 8.590237 7.924613 47 H 11.259839 11.142483 4.654665 12.622535 12.519676 48 H 9.766978 8.784511 4.634834 10.993192 10.112497 21 22 23 24 25 21 C 0.000000 22 C 6.843567 0.000000 23 C 4.738852 8.826311 0.000000 24 C 7.931941 2.536360 9.774628 0.000000 25 C 2.093755 7.697230 5.235169 8.146744 0.000000 26 C 9.020569 3.021377 11.076993 1.401464 9.315893 27 C 8.089864 3.766911 9.724092 1.401494 7.955583 28 C 10.094597 4.402897 12.181837 2.421690 10.186398 29 C 9.269635 4.947551 10.960477 2.422114 8.954369 30 C 10.205798 5.201356 12.128051 2.790897 10.021003 31 C 11.466833 6.614706 13.406532 4.228629 11.137712 32 H 4.772449 4.230213 4.837594 5.697606 5.931788 33 H 3.247513 3.815403 6.098801 4.689031 3.886539 34 H 2.643999 4.453084 5.171416 5.976367 4.136533 35 H 6.321721 4.867078 5.712853 4.863066 6.514920 36 H 5.982314 5.799364 4.316424 6.377088 6.467578 37 H 6.874561 4.679852 5.937901 5.338677 7.539811 38 H 3.762791 5.623209 5.068052 5.620590 3.243338 39 H 4.695729 7.219702 3.372737 7.361177 4.282653 40 H 4.535115 8.524295 2.163280 9.990791 5.814993 41 H 5.647457 9.389906 2.141606 9.789739 5.345538 42 H 1.081232 6.873870 4.847050 8.277403 3.154817 43 H 7.566357 1.080051 9.796302 2.940295 8.484392 44 H 3.138146 8.543030 5.780112 8.753685 1.080563 45 H 9.170077 2.725574 11.318937 2.162081 9.687686 46 H 7.439277 4.031542 8.815022 2.147232 7.189526 47 H 10.972052 5.066735 13.175629 3.406191 11.125681 48 H 9.594434 5.890109 11.115108 3.407080 9.053581 26 27 28 29 30 26 C 0.000000 27 C 2.417678 0.000000 28 C 1.385673 2.792083 0.000000 29 C 2.791976 1.386475 2.429699 0.000000 30 C 2.407383 2.407233 1.400545 1.399381 0.000000 31 C 3.721071 3.721592 2.455195 2.455001 1.437733 32 H 6.804315 6.154862 8.074983 7.533647 8.392051 33 H 5.792509 4.964529 6.891505 6.209670 7.069268 34 H 7.009904 6.439969 8.241267 7.761097 8.570704 35 H 6.180155 4.668034 7.122160 5.851480 6.979726 36 H 7.650251 6.354896 8.708867 7.590408 8.681283 37 H 6.464584 5.549553 7.560291 6.790263 7.700657 38 H 6.961875 5.260867 7.824059 6.351081 7.557046 39 H 8.752385 6.955271 9.641483 8.037427 9.322711 40 H 11.159687 10.237122 12.395999 11.569045 12.582072 41 H 11.170292 9.435775 12.105847 10.518806 11.808625 42 H 9.296906 8.596550 10.450813 9.831354 10.692081 43 H 2.913742 4.302947 4.243707 5.300145 5.273454 44 H 9.929036 8.417802 10.697828 9.306459 10.411864 45 H 1.084478 3.405048 2.134076 3.876330 3.386285 46 H 3.395314 1.083367 3.875367 2.148072 3.393885 47 H 2.149157 3.876196 1.084147 3.410398 2.157492 48 H 3.876237 2.150496 3.410321 1.084291 2.155928 31 32 33 34 35 31 C 0.000000 32 H 9.801384 0.000000 33 H 8.394894 3.324200 0.000000 34 H 9.948883 2.561244 1.782813 0.000000 35 H 8.229076 3.061597 4.270150 4.701639 0.000000 36 H 9.966329 2.505063 4.745891 4.520768 1.777404 37 H 9.013994 2.486318 4.907598 4.831553 1.774738 38 H 8.737385 4.040385 2.570508 3.506410 3.457184 39 H 10.481568 4.285417 4.533802 4.674940 3.431470 40 H 13.947352 4.535976 6.106780 4.665261 6.485791 41 H 12.961537 5.773354 6.589502 6.212825 5.486837 42 H 11.999983 4.679407 3.640096 2.536325 6.705807 43 H 6.614885 5.166795 4.632029 5.216948 5.929227 44 H 11.439691 6.873062 4.775346 5.188300 7.129998 45 H 4.587067 6.822843 5.999109 7.016238 6.631976 46 H 4.600122 5.596488 4.457390 5.936910 3.833398 47 H 2.674137 8.949735 7.787923 9.082960 8.135219 48 H 2.673311 8.071456 6.693925 8.299051 6.083801 36 37 38 39 40 36 H 0.000000 37 H 1.773777 0.000000 38 H 3.964814 4.805425 0.000000 39 H 3.058452 4.605667 2.424011 0.000000 40 H 5.016973 6.233672 5.986030 4.956098 0.000000 41 H 4.442908 6.213565 4.749419 2.502519 4.297933 42 H 6.199430 6.988863 4.574050 5.348739 4.146540 43 H 6.843675 5.656224 6.602346 8.276355 9.363137 44 H 7.156908 8.302291 3.761399 4.652706 6.598887 45 H 7.947125 6.659016 7.483394 9.253685 11.196513 46 H 5.542210 4.965497 4.336095 5.933552 9.477033 47 H 9.687851 8.463413 8.859580 10.701066 13.302838 48 H 7.848594 7.217936 6.441919 8.018337 11.910965 41 42 43 44 45 41 H 0.000000 42 H 6.116050 0.000000 43 H 10.432941 7.529298 0.000000 44 H 5.564526 4.171382 9.332807 0.000000 45 H 11.604555 9.324944 2.265398 10.380500 0.000000 46 H 8.415324 8.012803 4.773057 7.620627 4.296094 47 H 13.158339 11.281865 4.699848 11.647416 2.461568 48 H 10.467086 10.246480 6.320129 9.290477 4.960559 46 47 48 46 H 0.000000 47 H 4.959497 0.000000 48 H 2.484528 4.303014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899999 0.0617460 0.0597819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7168893186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.002219 0.007360 0.004992 Rot= 1.000000 -0.000313 -0.000162 0.000409 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 821 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2636 2177. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87904958 A.U. after 10 cycles NFock= 10 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 -0.000283380 -0.000035090 0.000009166 2 9 -0.000439883 -0.000845393 0.000254051 3 9 0.000167003 -0.000035953 0.000069887 4 8 -0.000020207 -0.000722938 0.000400867 5 7 0.000401056 0.000419733 -0.000430690 6 7 0.000208337 0.000139462 0.000194689 7 7 0.000587831 -0.000567687 -0.000275231 8 7 -0.000548608 0.000291220 0.000332798 9 7 -0.000371678 -0.000096352 0.000093935 10 6 -0.000092639 0.000038466 0.000004904 11 6 0.000031836 0.000581642 -0.000655371 12 6 0.000736519 0.000221050 0.000082490 13 6 -0.000001754 0.000288356 -0.000437791 14 6 0.000063894 0.000187616 0.000141633 15 6 0.000499876 -0.000057339 0.000017971 16 6 -0.000106208 0.000058626 -0.000388052 17 6 0.000296298 -0.000372280 0.000414637 18 6 -0.000290777 -0.000030384 -0.000523555 19 6 -0.000099876 -0.000010432 -0.000125022 20 6 -0.000185571 -0.000096852 0.000171360 21 6 0.000013476 0.001135632 -0.001056804 22 6 -0.000017691 -0.000040407 0.000121025 23 6 -0.000091589 0.000090181 -0.000102643 24 6 -0.000014897 0.000116598 -0.000290777 25 6 -0.000394717 -0.001085088 0.001572953 26 6 -0.000244782 0.000137580 -0.000415415 27 6 -0.000235623 -0.000290468 0.000726296 28 6 -0.000226588 0.000130835 -0.000450182 29 6 0.000308694 -0.000097696 0.000488153 30 6 -0.000002813 -0.000042866 0.000075761 31 6 0.000735137 0.000175430 -0.000142975 32 1 -0.000459749 -0.000094996 0.000327870 33 1 0.000027751 0.000036266 -0.000218240 34 1 0.000403847 0.000309063 -0.000236835 35 1 0.000037731 0.000120932 0.000060753 36 1 -0.000102855 0.000029908 0.000019509 37 1 0.000075234 -0.000043349 -0.000005495 38 1 -0.000162743 -0.000003594 0.000170515 39 1 0.000246883 0.000091014 0.000037279 40 1 0.000027137 0.000034987 -0.000096986 41 1 -0.000002646 0.000015082 0.000120535 42 1 -0.000147407 0.000063506 -0.000122511 43 1 -0.000134446 0.000043959 -0.000094604 44 1 -0.000038980 -0.000074204 0.000159750 45 1 -0.000039610 -0.000068729 0.000043199 46 1 -0.000276472 -0.000080049 0.000031509 47 1 0.000062946 0.000056118 -0.000159510 48 1 0.000102704 -0.000021120 0.000085196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572953 RMS 0.000337431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118864 RMS 0.000364895 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= -2.71D-05 DEPred=-1.25D-04 R= 2.17D-01 Trust test= 2.17D-01 RLast= 1.43D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00357 0.00674 0.00729 Eigenvalues --- 0.01042 0.01099 0.01236 0.01466 0.01554 Eigenvalues --- 0.01576 0.01588 0.01697 0.01731 0.01788 Eigenvalues --- 0.01998 0.02088 0.02102 0.02149 0.02154 Eigenvalues --- 0.02174 0.02183 0.02185 0.02191 0.02201 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02303 0.02373 0.02478 Eigenvalues --- 0.02523 0.02566 0.02640 0.03867 0.04482 Eigenvalues --- 0.04769 0.05271 0.05438 0.05646 0.05714 Eigenvalues --- 0.05785 0.06396 0.07272 0.09073 0.12622 Eigenvalues --- 0.13546 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 0.16117 0.16803 Eigenvalues --- 0.16880 0.18085 0.18917 0.21420 0.22044 Eigenvalues --- 0.22286 0.22495 0.23299 0.23635 0.23830 Eigenvalues --- 0.23868 0.24355 0.24628 0.24711 0.24846 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26268 0.27201 0.29066 0.29145 0.29348 Eigenvalues --- 0.29768 0.31475 0.32154 0.32771 0.34309 Eigenvalues --- 0.34453 0.34524 0.34572 0.34781 0.35206 Eigenvalues --- 0.35314 0.35370 0.35470 0.35482 0.35542 Eigenvalues --- 0.35611 0.35679 0.35762 0.35862 0.36005 Eigenvalues --- 0.36131 0.38096 0.39830 0.41865 0.42458 Eigenvalues --- 0.42799 0.43127 0.44788 0.45616 0.46038 Eigenvalues --- 0.46716 0.46894 0.47340 0.47380 0.47688 Eigenvalues --- 0.47758 0.48198 0.48502 0.49802 0.52040 Eigenvalues --- 0.52707 0.53245 0.55260 0.56335 0.60025 Eigenvalues --- 0.61287 0.65254 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.53900450D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57168 0.33753 0.09079 Iteration 1 RMS(Cart)= 0.01909791 RMS(Int)= 0.00013081 Iteration 2 RMS(Cart)= 0.00026961 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29894 -0.00015 0.00097 -0.00143 -0.00046 3.29848 R2 3.24189 0.00005 0.00087 -0.00102 -0.00015 3.24175 R3 2.55466 0.00020 0.00081 -0.00089 -0.00008 2.55458 R4 2.53218 -0.00017 -0.00121 0.00142 0.00021 2.53238 R5 2.65915 -0.00079 -0.00096 0.00038 -0.00058 2.65857 R6 1.83930 0.00001 -0.00001 0.00003 0.00002 1.83931 R7 2.55008 -0.00092 -0.00016 -0.00058 -0.00075 2.54934 R8 2.74080 0.00020 -0.00063 0.00100 0.00037 2.74117 R9 2.53527 0.00052 0.00082 -0.00058 0.00024 2.53551 R10 2.44903 -0.00035 -0.00102 0.00105 0.00003 2.44906 R11 2.61010 -0.00071 -0.00049 -0.00006 -0.00055 2.60955 R12 2.49780 0.00041 0.00016 0.00013 0.00029 2.49809 R13 2.49972 -0.00100 -0.00123 0.00076 -0.00048 2.49924 R14 2.56232 -0.00061 -0.00051 0.00009 -0.00042 2.56190 R15 2.18843 -0.00039 -0.00023 0.00017 -0.00007 2.18836 R16 2.94206 -0.00093 0.00027 -0.00191 -0.00164 2.94042 R17 2.92452 0.00041 0.00044 -0.00038 0.00006 2.92458 R18 2.89521 0.00031 -0.00015 0.00059 0.00044 2.89565 R19 2.89349 -0.00035 -0.00017 -0.00026 -0.00043 2.89306 R20 2.84894 -0.00028 -0.00023 -0.00018 -0.00041 2.84853 R21 2.06851 0.00054 0.00064 -0.00030 0.00034 2.06885 R22 2.06505 0.00002 0.00011 -0.00011 0.00001 2.06506 R23 2.05979 -0.00045 -0.00008 -0.00024 -0.00032 2.05947 R24 2.63296 0.00066 -0.00028 0.00090 0.00062 2.63359 R25 2.63816 -0.00054 -0.00026 -0.00014 -0.00040 2.63776 R26 2.06065 0.00002 -0.00013 0.00026 0.00012 2.06077 R27 2.06407 0.00008 0.00013 -0.00010 0.00003 2.06409 R28 2.06349 0.00007 0.00005 0.00002 0.00007 2.06356 R29 2.61496 0.00013 -0.00015 0.00032 0.00017 2.61513 R30 2.63021 0.00005 -0.00021 0.00030 0.00009 2.63030 R31 2.04758 0.00016 0.00014 -0.00004 0.00010 2.04768 R32 2.58533 0.00019 -0.00010 0.00031 0.00021 2.58554 R33 2.78787 -0.00024 -0.00009 -0.00021 -0.00030 2.78757 R34 2.62086 -0.00030 0.00011 -0.00043 -0.00033 2.62053 R35 2.04614 -0.00010 -0.00008 -0.00001 -0.00010 2.04604 R36 2.61869 -0.00039 0.00003 -0.00040 -0.00037 2.61832 R37 2.04720 -0.00011 -0.00004 -0.00010 -0.00013 2.04707 R38 2.04323 -0.00008 0.00004 -0.00015 -0.00012 2.04312 R39 2.04100 -0.00016 -0.00014 -0.00002 -0.00016 2.04084 R40 2.64838 -0.00032 -0.00056 0.00039 -0.00016 2.64822 R41 2.64844 -0.00087 -0.00038 -0.00040 -0.00077 2.64767 R42 2.04197 -0.00016 -0.00008 -0.00012 -0.00020 2.04177 R43 2.61854 0.00019 -0.00006 0.00027 0.00021 2.61875 R44 2.04937 0.00007 0.00026 -0.00025 0.00000 2.04937 R45 2.62006 0.00037 0.00003 0.00032 0.00034 2.62040 R46 2.04727 0.00021 0.00020 0.00002 0.00022 2.04749 R47 2.64665 -0.00056 -0.00034 -0.00011 -0.00045 2.64619 R48 2.04874 -0.00004 0.00006 -0.00013 -0.00006 2.04868 R49 2.64445 -0.00028 -0.00026 0.00006 -0.00020 2.64425 R50 2.04901 -0.00008 0.00007 -0.00020 -0.00013 2.04888 R51 2.71692 0.00036 0.00032 -0.00001 0.00031 2.71723 A1 1.56119 -0.00034 -0.00060 0.00025 -0.00035 1.56084 A2 1.87859 -0.00043 0.00019 -0.00145 -0.00126 1.87733 A3 2.09734 0.00016 -0.00028 0.00051 0.00023 2.09757 A4 1.91324 -0.00011 -0.00048 0.00044 -0.00005 1.91319 A5 2.26429 -0.00006 0.00079 -0.00116 -0.00036 2.26392 A6 1.95097 -0.00008 0.00062 -0.00111 -0.00048 1.95048 A7 1.79478 -0.00084 -0.00019 -0.00143 -0.00162 1.79316 A8 1.79441 -0.00108 -0.00009 -0.00239 -0.00248 1.79193 A9 1.87323 0.00028 0.00049 -0.00267 -0.00218 1.87105 A10 1.90405 -0.00061 -0.00043 -0.00154 -0.00196 1.90209 A11 1.93024 -0.00039 -0.00090 0.00009 -0.00081 1.92943 A12 1.91987 -0.00010 0.00033 0.00030 0.00062 1.92049 A13 1.91124 -0.00059 -0.00179 0.00255 0.00076 1.91199 A14 1.92456 0.00138 0.00225 0.00116 0.00341 1.92797 A15 1.94129 -0.00006 -0.00093 0.00068 -0.00025 1.94104 A16 1.94903 -0.00001 -0.00008 -0.00072 -0.00080 1.94823 A17 1.85748 -0.00004 -0.00038 0.00076 0.00038 1.85786 A18 1.92119 -0.00005 -0.00036 -0.00010 -0.00046 1.92073 A19 1.91133 0.00009 0.00111 -0.00040 0.00071 1.91204 A20 1.88126 0.00007 0.00072 -0.00022 0.00051 1.88176 A21 1.92738 0.00041 0.00086 -0.00060 0.00026 1.92764 A22 1.89909 -0.00000 0.00007 0.00009 0.00015 1.89924 A23 1.87811 -0.00027 0.00047 -0.00089 -0.00042 1.87769 A24 1.89522 -0.00036 -0.00168 0.00108 -0.00061 1.89461 A25 1.95187 0.00020 0.00034 0.00036 0.00070 1.95257 A26 1.91156 0.00002 -0.00004 -0.00005 -0.00009 1.91147 A27 2.13132 0.00212 0.00145 0.00091 0.00236 2.13368 A28 2.11658 -0.00180 -0.00134 -0.00063 -0.00196 2.11462 A29 2.03528 -0.00032 -0.00011 -0.00029 -0.00039 2.03488 A30 1.91769 -0.00020 -0.00180 0.00173 -0.00007 1.91762 A31 1.92942 -0.00007 -0.00002 -0.00008 -0.00010 1.92932 A32 1.91846 0.00007 0.00041 -0.00029 0.00013 1.91859 A33 1.90309 0.00011 0.00065 -0.00066 -0.00001 1.90308 A34 1.89927 0.00005 0.00033 -0.00041 -0.00008 1.89919 A35 1.89545 0.00004 0.00046 -0.00033 0.00014 1.89559 A36 1.98790 0.00037 0.00003 0.00058 0.00061 1.98851 A37 2.11379 -0.00005 0.00067 -0.00100 -0.00033 2.11347 A38 2.18148 -0.00032 -0.00070 0.00041 -0.00028 2.18120 A39 2.07398 0.00093 0.00027 0.00096 0.00123 2.07521 A40 2.04868 -0.00077 -0.00022 -0.00083 -0.00105 2.04762 A41 2.16047 -0.00015 -0.00002 -0.00012 -0.00015 2.16032 A42 2.12715 0.00031 0.00004 0.00039 0.00043 2.12757 A43 2.06292 -0.00037 -0.00158 0.00143 -0.00015 2.06277 A44 2.09308 0.00006 0.00155 -0.00183 -0.00027 2.09280 A45 2.00325 0.00003 -0.00027 0.00041 0.00014 2.00339 A46 2.07703 -0.00044 -0.00087 0.00026 -0.00060 2.07642 A47 2.20289 0.00041 0.00114 -0.00068 0.00046 2.20334 A48 2.04200 0.00019 0.00045 -0.00023 0.00022 2.04221 A49 2.11488 -0.00005 0.00017 -0.00026 -0.00009 2.11479 A50 2.12630 -0.00014 -0.00062 0.00049 -0.00012 2.12618 A51 2.06718 0.00007 0.00043 -0.00049 -0.00006 2.06712 A52 2.12495 0.00000 0.00046 -0.00052 -0.00005 2.12489 A53 2.09106 -0.00007 -0.00089 0.00101 0.00012 2.09118 A54 1.92365 0.00080 0.00043 0.00112 0.00155 1.92520 A55 2.13936 -0.00024 -0.00020 -0.00009 -0.00029 2.13907 A56 2.22014 -0.00056 -0.00022 -0.00105 -0.00126 2.21888 A57 1.92144 0.00002 0.00022 -0.00015 0.00008 1.92152 A58 2.11041 -0.00004 0.00056 -0.00089 -0.00033 2.11008 A59 2.25130 0.00002 -0.00079 0.00104 0.00025 2.25155 A60 2.06696 0.00000 0.00030 -0.00035 -0.00005 2.06692 A61 2.08192 0.00010 0.00048 -0.00039 0.00008 2.08201 A62 2.13430 -0.00010 -0.00078 0.00074 -0.00003 2.13426 A63 2.11678 0.00050 0.00083 -0.00010 0.00073 2.11751 A64 2.08585 -0.00039 -0.00087 0.00038 -0.00049 2.08536 A65 2.08056 -0.00011 0.00003 -0.00028 -0.00024 2.08031 A66 1.99850 0.00123 0.00035 0.00221 0.00257 2.00107 A67 2.12583 -0.00054 -0.00003 -0.00107 -0.00109 2.12474 A68 2.15884 -0.00069 -0.00033 -0.00114 -0.00147 2.15737 A69 2.10585 0.00012 0.00006 0.00012 0.00018 2.10604 A70 2.09993 -0.00010 -0.00050 0.00042 -0.00008 2.09984 A71 2.07733 -0.00001 0.00044 -0.00054 -0.00010 2.07723 A72 2.10542 -0.00004 -0.00052 0.00056 0.00004 2.10546 A73 2.07714 -0.00018 -0.00112 0.00091 -0.00021 2.07693 A74 2.10062 0.00022 0.00163 -0.00146 0.00017 2.10079 A75 2.08643 0.00016 0.00048 -0.00032 0.00017 2.08660 A76 2.10254 0.00010 0.00067 -0.00050 0.00017 2.10271 A77 2.09419 -0.00026 -0.00115 0.00081 -0.00034 2.09386 A78 2.08667 0.00030 0.00096 -0.00063 0.00033 2.08700 A79 2.10336 -0.00004 0.00021 -0.00026 -0.00005 2.10331 A80 2.09315 -0.00026 -0.00117 0.00089 -0.00028 2.09287 A81 2.10141 -0.00042 -0.00102 0.00055 -0.00047 2.10093 A82 2.09032 0.00013 0.00024 -0.00005 0.00020 2.09052 A83 2.09146 0.00028 0.00078 -0.00050 0.00028 2.09173 A84 3.13966 0.00015 0.00092 0.00164 0.00256 3.14222 A85 3.14098 0.00003 0.00036 -0.00002 0.00034 3.14133 D1 0.00654 -0.00000 -0.00066 0.00113 0.00048 0.00701 D2 -3.13985 0.00005 0.00177 -0.00024 0.00152 -3.13832 D3 -0.00620 -0.00001 0.00077 -0.00188 -0.00112 -0.00732 D4 3.12715 -0.00004 0.00005 -0.00108 -0.00103 3.12612 D5 -2.88707 -0.00017 0.00299 -0.00280 0.00019 -2.88688 D6 -0.80745 -0.00047 0.00342 -0.00481 -0.00139 -0.80884 D7 1.31220 0.00060 0.00537 -0.00431 0.00106 1.31326 D8 3.03013 -0.00001 -0.00027 0.00044 0.00017 3.03029 D9 0.01372 0.00002 -0.00058 0.00212 0.00154 0.01525 D10 -1.02977 0.00026 0.00010 0.00387 0.00398 -1.02579 D11 1.04880 0.00005 -0.00140 0.00488 0.00348 1.05228 D12 3.11857 -0.00007 -0.00115 0.00437 0.00322 3.12179 D13 1.95829 0.00021 0.00036 0.00198 0.00233 1.96062 D14 -2.24632 0.00001 -0.00114 0.00298 0.00184 -2.24448 D15 -0.17656 -0.00012 -0.00089 0.00247 0.00158 -0.17498 D16 -0.01954 -0.00005 0.00069 -0.00255 -0.00186 -0.02140 D17 3.13033 -0.00008 -0.00117 -0.00001 -0.00118 3.12915 D18 -3.02030 -0.00003 0.00046 -0.00083 -0.00038 -3.02068 D19 0.12957 -0.00005 -0.00141 0.00171 0.00030 0.12987 D20 -0.00486 0.00002 0.00034 -0.00003 0.00032 -0.00455 D21 -3.14145 -0.00004 -0.00219 0.00141 -0.00078 3.14096 D22 -0.00012 -0.00003 0.00028 -0.00151 -0.00123 -0.00135 D23 -3.13489 0.00000 0.00017 0.00006 0.00023 -3.13466 D24 -0.00381 -0.00001 0.00028 -0.00108 -0.00080 -0.00461 D25 3.13268 -0.00002 -0.00013 -0.00047 -0.00060 3.13208 D26 0.01590 0.00003 -0.00048 0.00172 0.00124 0.01714 D27 -3.13446 0.00006 0.00149 -0.00097 0.00053 -3.13393 D28 -0.00742 -0.00001 0.00011 -0.00036 -0.00025 -0.00767 D29 3.13938 0.00000 0.00053 -0.00098 -0.00045 3.13893 D30 -0.92532 0.00008 -0.00159 0.01055 0.00896 -0.91636 D31 1.22857 -0.00003 -0.00278 0.01039 0.00761 1.23617 D32 -3.00598 0.00003 -0.00218 0.01019 0.00801 -2.99797 D33 -2.99476 0.00070 -0.00154 0.01379 0.01225 -2.98251 D34 -0.84086 0.00059 -0.00274 0.01363 0.01089 -0.82997 D35 1.20777 0.00065 -0.00214 0.01344 0.01130 1.21907 D36 1.17073 -0.00056 -0.00339 0.01052 0.00713 1.17786 D37 -2.95857 -0.00067 -0.00459 0.01036 0.00577 -2.95279 D38 -0.90993 -0.00061 -0.00399 0.01017 0.00618 -0.90375 D39 1.28157 0.00015 0.00015 0.02211 0.02225 1.30382 D40 -0.79935 0.00013 0.00059 0.02170 0.02229 -0.77706 D41 -2.91069 0.00022 0.00155 0.02082 0.02237 -2.88832 D42 -2.95124 0.00007 0.00068 0.01813 0.01881 -2.93243 D43 1.25103 0.00006 0.00112 0.01772 0.01884 1.26987 D44 -0.86031 0.00014 0.00208 0.01684 0.01892 -0.84138 D45 -0.84153 0.00015 0.00012 0.02225 0.02237 -0.81916 D46 -2.92244 0.00014 0.00056 0.02184 0.02240 -2.90004 D47 1.24941 0.00022 0.00152 0.02096 0.02248 1.27189 D48 -3.01628 -0.00060 -0.02088 -0.00642 -0.02730 -3.04358 D49 0.12025 -0.00033 -0.01647 -0.00681 -0.02329 0.09697 D50 1.20607 -0.00034 -0.01984 -0.00476 -0.02460 1.18147 D51 -1.94058 -0.00008 -0.01544 -0.00515 -0.02059 -1.96117 D52 -0.90880 -0.00071 -0.02052 -0.00752 -0.02804 -0.93684 D53 2.22774 -0.00044 -0.01612 -0.00791 -0.02403 2.20370 D54 1.11177 -0.00004 0.00216 -0.00599 -0.00384 1.10793 D55 -0.98950 -0.00000 0.00252 -0.00624 -0.00372 -0.99322 D56 -3.08178 -0.00006 0.00169 -0.00559 -0.00390 -3.08569 D57 -1.05794 0.00005 0.00317 -0.00547 -0.00231 -1.06025 D58 3.12397 0.00008 0.00353 -0.00572 -0.00219 3.12178 D59 1.03169 0.00003 0.00270 -0.00508 -0.00237 1.02932 D60 -3.12322 -0.00007 0.00182 -0.00490 -0.00308 -3.12630 D61 1.05869 -0.00003 0.00219 -0.00515 -0.00296 1.05573 D62 -1.03359 -0.00009 0.00136 -0.00451 -0.00315 -1.03673 D63 1.86631 -0.00000 -0.00013 -0.00086 -0.00099 1.86531 D64 -1.28064 0.00006 0.00257 -0.00239 0.00018 -1.28046 D65 -2.25164 -0.00012 -0.00164 -0.00057 -0.00221 -2.25385 D66 0.88460 -0.00005 0.00106 -0.00210 -0.00104 0.88356 D67 -0.16795 0.00001 -0.00007 -0.00124 -0.00131 -0.16926 D68 2.96830 0.00008 0.00263 -0.00277 -0.00014 2.96816 D69 0.00950 -0.00030 -0.00110 -0.00115 -0.00225 0.00725 D70 3.13815 0.00007 0.00208 -0.00073 0.00135 3.13951 D71 -3.12726 -0.00055 -0.00531 -0.00077 -0.00608 -3.13334 D72 0.00140 -0.00017 -0.00213 -0.00035 -0.00248 -0.00108 D73 -3.14095 -0.00005 -0.00199 0.00121 -0.00079 3.14145 D74 0.01028 -0.00016 -0.00318 0.00166 -0.00153 0.00875 D75 -0.00415 0.00021 0.00218 0.00084 0.00301 -0.00114 D76 -3.13610 0.00010 0.00099 0.00129 0.00227 -3.13383 D77 3.13089 0.00041 0.00381 0.00016 0.00397 3.13486 D78 -0.00769 0.00032 0.00310 -0.00007 0.00303 -0.00465 D79 0.00206 0.00003 0.00067 -0.00026 0.00041 0.00247 D80 -3.13652 -0.00006 -0.00004 -0.00049 -0.00053 -3.13705 D81 0.00333 -0.00010 -0.00081 -0.00070 -0.00151 0.00182 D82 -3.13829 -0.00009 -0.00112 0.00016 -0.00096 -3.13925 D83 3.13512 0.00001 0.00039 -0.00114 -0.00075 3.13437 D84 -0.00650 0.00002 0.00007 -0.00028 -0.00021 -0.00671 D85 0.00500 0.00003 -0.00076 0.00232 0.00157 0.00657 D86 -3.12750 0.00005 0.00003 0.00145 0.00147 -3.12603 D87 3.13920 -0.00001 -0.00066 0.00062 -0.00003 3.13917 D88 0.00670 0.00001 0.00013 -0.00025 -0.00012 0.00657 D89 -2.95086 -0.00002 0.00025 -0.00116 -0.00091 -2.95177 D90 0.19131 -0.00003 0.00043 -0.00182 -0.00139 0.18992 D91 0.19841 0.00003 0.00014 0.00061 0.00075 0.19915 D92 -2.94260 0.00001 0.00032 -0.00006 0.00026 -2.94234 D93 3.14151 -0.00004 -0.00025 -0.00036 -0.00061 3.14090 D94 -0.00299 0.00009 0.00085 0.00042 0.00127 -0.00172 D95 -0.00311 0.00005 0.00046 -0.00013 0.00034 -0.00278 D96 3.13557 0.00018 0.00157 0.00065 0.00221 3.13778 D97 3.13907 0.00007 0.00033 0.00083 0.00116 3.14022 D98 0.00040 -0.00006 -0.00078 0.00005 -0.00074 -0.00033 D99 -0.00250 0.00006 0.00064 -0.00002 0.00062 -0.00188 D100 -3.14116 -0.00007 -0.00047 -0.00080 -0.00127 3.14075 D101 -3.13295 -0.00001 0.00044 -0.00074 -0.00030 -3.13325 D102 0.02169 0.00001 0.00093 -0.00099 -0.00006 0.02164 D103 0.00806 0.00001 0.00026 -0.00007 0.00019 0.00825 D104 -3.12048 0.00003 0.00075 -0.00033 0.00043 -3.12005 D105 3.13480 0.00000 -0.00051 0.00074 0.00023 3.13502 D106 -0.00378 -0.00001 -0.00076 0.00086 0.00010 -0.00368 D107 -0.00623 -0.00001 -0.00033 0.00009 -0.00025 -0.00648 D108 3.13838 -0.00003 -0.00059 0.00021 -0.00038 3.13800 D109 -0.00451 -0.00000 0.00002 -0.00008 -0.00005 -0.00456 D110 -3.13951 0.00001 0.00011 0.00001 0.00012 -3.13939 D111 3.12420 -0.00002 -0.00047 0.00018 -0.00029 3.12391 D112 -0.01081 -0.00001 -0.00038 0.00027 -0.00011 -0.01092 D113 0.00088 0.00001 0.00012 0.00005 0.00017 0.00105 D114 -3.13868 -0.00000 0.00002 -0.00011 -0.00010 -3.13878 D115 3.13942 0.00002 0.00038 -0.00007 0.00030 3.13972 D116 -0.00014 0.00001 0.00027 -0.00024 0.00004 -0.00011 D117 -0.00095 -0.00000 -0.00024 0.00021 -0.00003 -0.00097 D118 -3.13962 0.00001 -0.00019 0.00042 0.00024 -3.13938 D119 3.13409 -0.00001 -0.00032 0.00012 -0.00020 3.13389 D120 -0.00458 -0.00000 -0.00027 0.00033 0.00006 -0.00452 D121 0.00275 0.00000 0.00017 -0.00020 -0.00003 0.00272 D122 3.14142 -0.00001 0.00012 -0.00041 -0.00029 3.14112 D123 -3.14086 0.00001 0.00027 -0.00004 0.00023 -3.14062 D124 -0.00219 0.00000 0.00022 -0.00025 -0.00003 -0.00222 Item Value Threshold Converged? Maximum Force 0.002119 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.119502 0.000006 NO RMS Displacement 0.019081 0.000004 NO Predicted change in Energy=-7.752509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752969 -1.555671 2.607831 2 9 0 -3.546271 -0.910427 1.745738 3 9 0 -6.950415 -0.969708 -1.463303 4 8 0 -0.787173 0.292431 -1.243431 5 7 0 -2.198961 2.000823 0.771810 6 7 0 1.569761 -1.038406 0.235716 7 7 0 -2.006743 2.738599 -0.341148 8 7 0 -3.833335 3.453333 0.769357 9 7 0 8.700938 0.788401 -1.712168 10 6 0 -1.504100 -0.183402 -0.130397 11 6 0 -0.866587 -1.541826 0.281188 12 6 0 -1.372596 0.836173 1.026455 13 6 0 -2.977907 -0.397088 -0.491245 14 6 0 -0.778644 -2.496685 -0.912250 15 6 0 0.497917 -1.352382 0.893096 16 6 0 -3.932056 -0.754651 0.459525 17 6 0 -3.430717 -0.239327 -1.802141 18 6 0 2.667739 -0.934268 1.066689 19 6 0 -5.270522 -0.953186 0.169394 20 6 0 -4.765675 -0.429680 -2.147144 21 6 0 -3.297809 2.428835 1.411800 22 6 0 2.411483 -1.176015 2.388765 23 6 0 -5.660707 -0.783689 -1.150469 24 6 0 3.973750 -0.573918 0.483201 25 6 0 -3.009709 3.598641 -0.297624 26 6 0 5.156629 -0.672354 1.228164 27 6 0 4.036262 -0.123745 -0.842119 28 6 0 6.375109 -0.320822 0.669482 29 6 0 5.250219 0.228742 -1.412099 30 6 0 6.422841 0.131867 -0.654772 31 6 0 7.684894 0.495303 -1.240169 32 1 0 -1.520357 -1.971688 1.046930 33 1 0 -0.328806 1.152545 1.094134 34 1 0 -1.686910 0.411501 1.979652 35 1 0 -0.116076 -2.080540 -1.671886 36 1 0 -1.766828 -2.655491 -1.349662 37 1 0 -0.381665 -3.461157 -0.588759 38 1 0 -1.017186 1.230762 -1.361682 39 1 0 -2.709117 0.031350 -2.563841 40 1 0 -5.977029 -1.226570 0.942950 41 1 0 -5.113991 -0.308658 -3.165716 42 1 0 -3.652489 1.974517 2.326527 43 1 0 3.089077 -1.145273 3.229150 44 1 0 -3.144116 4.354009 -1.058375 45 1 0 5.131782 -1.037558 2.249000 46 1 0 3.120215 -0.052049 -1.416275 47 1 0 7.288556 -0.400118 1.247953 48 1 0 5.295953 0.579336 -2.437053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432043 0.000000 3 F 8.732674 4.678638 0.000000 4 O 4.540895 4.242005 6.294989 0.000000 5 N 4.973280 3.352485 6.032918 2.995487 0.000000 6 N 2.561570 5.335759 8.688197 3.084499 4.871095 7 N 5.895188 4.476676 6.280976 2.878403 1.349050 8 N 7.035928 4.480862 5.853567 4.829256 2.186543 9 N 9.344906 12.838895 15.751753 9.512621 11.244905 10 C 3.804652 2.866863 5.661913 1.406856 2.463259 11 C 2.834858 3.118377 6.354803 2.386475 3.816581 12 C 3.569270 2.879729 6.369628 2.406399 1.450563 13 C 4.986584 2.364454 4.129601 2.416720 2.819936 14 C 3.952507 4.152213 6.381698 2.808722 5.008087 15 C 1.745478 4.156654 7.821553 2.986907 4.304863 16 C 5.215966 1.351828 3.585249 3.726490 3.270134 17 C 6.219633 3.612640 3.610615 2.753769 3.627770 18 C 2.535272 6.251047 9.945401 4.333343 5.690912 19 C 6.526210 2.336607 2.342650 4.862926 4.303901 20 C 7.371097 4.107626 2.352096 4.143262 4.584284 21 C 5.806512 3.365103 5.758285 4.232938 1.341733 22 C 1.715458 5.998237 10.125518 5.057725 5.827782 23 C 7.473688 3.588163 1.340080 4.991794 4.840697 24 C 3.981372 7.632689 11.103283 5.137919 6.694397 25 C 7.011871 4.979449 6.144736 4.094538 2.086629 26 C 4.698505 8.721526 12.406164 6.509099 7.839569 27 C 4.973186 8.050508 11.036693 4.857961 6.782076 28 C 6.073755 9.996986 13.510714 7.438656 8.883422 29 C 6.290407 9.415300 12.259461 6.040084 7.962412 30 C 6.755724 10.306892 13.442885 7.235787 8.936644 31 C 8.189333 11.706015 14.710143 8.474497 10.198296 32 H 2.788816 2.391429 6.065539 3.302960 4.039435 33 H 3.285719 3.877179 7.408788 2.532608 2.078689 34 H 3.196464 2.293345 6.439422 3.348427 2.060831 35 H 4.398489 4.981520 6.927166 2.502985 5.193032 36 H 4.818789 3.974061 5.452004 3.108255 5.135041 37 H 3.890560 4.687305 7.079592 3.831769 5.914976 38 H 5.162818 4.542799 6.328949 0.973322 2.557611 39 H 6.422684 4.490016 4.494653 2.346384 3.907129 40 H 6.940678 2.579341 2.608354 5.832857 4.971836 41 H 8.325269 5.190592 2.589913 4.772613 5.416199 42 H 5.652381 2.944741 5.823022 4.876889 2.128516 43 H 2.451911 6.803198 11.083381 6.090673 6.625692 44 H 7.971991 5.978215 6.556969 4.699558 3.127359 45 H 4.423935 8.693563 12.639829 6.999998 8.071780 46 H 4.904911 7.428134 10.112463 3.926350 6.107015 47 H 6.774840 10.858253 14.505986 8.479623 9.798173 48 H 7.116727 9.894446 12.382296 6.205762 8.275939 6 7 8 9 10 6 N 0.000000 7 N 5.233538 0.000000 8 N 7.046555 2.253997 0.000000 9 N 7.614799 10.969840 13.052502 0.000000 10 C 3.211494 2.972399 4.411432 10.372522 0.000000 11 C 2.488230 4.473175 5.830224 10.046938 1.556002 12 C 3.577258 2.427284 3.601509 10.439273 1.547622 13 C 4.649843 3.286064 4.140847 11.802180 1.532312 14 C 2.993227 5.407641 6.896496 10.064498 2.547324 15 C 1.295986 4.953060 6.470699 8.869042 2.534192 16 C 5.513673 4.068255 4.220530 12.910840 2.563065 17 C 5.458586 3.609742 4.517791 12.175441 2.551412 18 C 1.380912 6.109234 7.848784 6.862151 4.404663 19 C 6.841135 4.954006 4.673636 14.204756 3.855953 20 C 6.796051 4.572889 4.945000 13.528584 3.842628 21 C 6.090826 2.199007 1.322542 12.506803 3.524137 22 C 2.315827 6.503641 7.940472 7.761045 4.760594 23 C 7.366550 5.139354 4.997737 14.458348 4.321836 24 C 2.460927 6.886118 8.789267 5.387194 5.525925 25 C 6.538975 1.321933 1.355699 12.125907 4.074146 26 C 3.739595 8.087722 9.902083 4.831302 6.815429 27 C 2.842879 6.705363 8.793344 4.831997 5.586208 28 C 4.877956 8.979804 10.884234 3.508862 7.920898 29 C 4.226906 7.753052 9.882696 3.508663 6.887195 30 C 5.070986 8.829004 10.874255 2.595929 7.950520 31 C 6.474979 9.988416 12.060586 1.158030 9.280617 32 H 3.328350 4.934586 5.904047 10.941004 2.141105 33 H 3.023525 2.718653 4.204858 9.462780 2.159988 34 H 3.968557 3.302089 3.914677 11.030819 2.199917 35 H 2.750824 5.345052 7.099396 9.272118 2.811037 36 H 4.032519 5.492801 6.788109 11.025694 2.768909 37 H 3.218314 6.413982 7.846571 10.090315 3.494801 38 H 3.793824 2.072265 4.172750 9.734498 1.937268 39 H 5.224049 3.572519 4.907550 11.466814 2.723937 40 H 7.582191 5.756270 5.150442 15.051660 4.716711 41 H 7.534905 5.188347 5.592626 13.934439 4.718067 42 H 6.381307 3.226266 2.155083 13.050865 3.912628 43 H 3.358630 7.334772 8.667038 7.723257 5.771399 44 H 7.278285 2.101804 2.151010 12.387344 4.913134 45 H 4.091615 8.480965 10.135618 5.635942 7.101130 46 H 2.471008 5.935429 8.088050 5.651404 4.801565 47 H 5.842658 9.938781 11.780263 3.488512 8.902675 48 H 4.862642 7.898393 10.093801 3.487561 7.221022 11 12 13 14 15 11 C 0.000000 12 C 2.542901 0.000000 13 C 2.522845 2.530093 0.000000 14 C 1.530942 3.901192 3.069579 0.000000 15 C 1.507379 2.882078 3.861391 2.489640 0.000000 16 C 3.169944 3.066425 1.393634 3.854926 4.491094 17 C 3.551270 3.659715 1.395841 3.594588 4.892581 18 C 3.671185 4.411393 5.881245 4.270234 2.216547 19 C 4.444506 4.373807 2.449851 4.871274 5.827348 20 C 4.726156 4.815299 2.437043 4.657670 6.148157 21 C 4.791166 2.528143 3.421952 6.000679 5.382768 22 C 3.914261 4.497115 6.160090 4.776795 2.435132 23 C 5.060435 5.074529 2.789525 5.179348 6.513695 24 C 4.940295 5.555798 7.021848 5.313150 3.585448 25 C 5.599321 3.473407 4.000544 6.519848 6.183355 26 C 6.158886 6.704261 8.318823 6.567877 4.719990 27 C 5.225964 5.802479 7.028257 5.368341 4.128003 28 C 7.354168 7.841747 9.425074 7.642803 5.971223 29 C 6.589192 7.083587 8.303114 6.635133 5.513462 30 C 7.537442 8.005711 9.417038 7.670526 6.301081 31 C 8.921449 9.343014 10.726257 8.982817 7.721231 32 H 1.094787 2.811820 2.640038 2.159664 2.116750 33 H 2.865261 1.092781 3.454349 4.188652 2.645477 34 H 2.715363 1.089827 2.902727 4.200665 3.010873 35 H 2.160550 4.167385 3.523918 1.090513 2.736116 36 H 2.170335 4.241824 2.702587 1.092271 3.443417 37 H 2.162357 4.696584 4.017275 1.091991 2.723323 38 H 3.226290 2.446471 2.692951 3.762015 3.748626 39 H 3.736842 3.914622 2.133416 3.584054 4.914285 40 H 5.162744 5.046056 3.426323 5.663759 6.476360 41 H 5.607342 5.734368 3.423955 5.353579 7.004057 42 H 4.930449 2.860756 3.744250 6.224171 5.508979 43 H 4.949244 5.355793 7.156076 5.825528 3.494876 44 H 6.460838 4.456453 4.787711 7.249056 7.045249 45 H 6.333009 6.878402 8.584067 6.859714 4.838419 46 H 4.582075 5.190493 6.177526 4.629405 3.728339 47 H 8.291230 8.751744 10.412737 8.610562 6.866259 48 H 7.061520 7.518737 8.555486 6.977654 6.151633 16 17 18 19 20 16 C 0.000000 17 C 2.373191 0.000000 18 C 6.630098 6.775270 0.000000 19 C 1.383866 2.789521 7.988835 0.000000 20 C 2.755948 1.391897 8.114122 2.428018 0.000000 21 C 3.382851 4.179254 6.856918 4.107705 4.794979 22 C 6.643794 7.250681 1.368208 7.999279 8.523091 23 C 2.362448 2.386182 8.619830 1.386726 1.385556 24 C 7.907907 7.756343 1.475119 9.257369 9.127819 25 C 4.513884 4.143768 7.392024 5.103774 4.767757 26 C 9.121500 9.116620 2.507837 10.484528 10.483497 27 C 8.098544 7.529327 2.484623 9.398264 8.903414 28 C 10.318427 10.112852 3.778714 11.673504 11.491836 29 C 9.422538 8.702291 3.763799 10.704395 10.064391 30 C 10.452343 9.927076 4.266247 11.772482 11.301567 31 C 11.806984 11.154026 5.704131 13.112124 12.517783 32 H 2.764510 3.842884 4.314716 3.983862 4.807493 33 H 4.125958 4.466269 3.651688 5.450670 5.717965 34 H 2.951504 4.215020 4.648393 4.240481 5.216975 35 H 4.567559 3.793926 4.069810 5.588340 4.956811 36 H 3.402141 2.968352 5.335423 4.181058 3.818808 37 H 4.585777 4.598826 4.292381 5.546678 5.553194 38 H 3.969273 2.860122 4.915589 5.020427 4.174349 39 H 3.354717 1.083586 6.559249 3.873071 2.148398 40 H 2.153676 3.872193 8.650593 1.082719 3.413369 41 H 3.839044 2.167385 8.880313 3.400423 1.083263 42 H 3.318465 4.690009 7.070608 3.980289 5.199334 43 H 7.557759 8.285067 2.213208 8.904039 9.545352 44 H 5.387326 4.661980 8.139989 5.847678 5.167064 45 H 9.243128 9.506066 2.734966 10.608478 10.846901 46 H 7.331221 6.564958 2.673603 8.586668 7.928685 47 H 11.253863 11.145929 4.655118 12.617433 12.523260 48 H 9.763495 8.787952 4.634081 10.990568 10.116251 21 22 23 24 25 21 C 0.000000 22 C 6.822420 0.000000 23 C 4.740128 8.822718 0.000000 24 C 7.921767 2.536607 9.774234 0.000000 25 C 2.091310 7.707357 5.192297 8.172431 0.000000 26 C 9.007142 3.022664 11.076328 1.401378 9.341226 27 C 8.086063 3.766403 9.724290 1.401084 7.987386 28 C 10.083501 4.404273 12.181434 2.421835 10.216276 29 C 9.267340 4.947558 10.960921 2.421941 8.990255 30 C 10.199893 5.202371 12.128318 2.791265 10.055799 31 C 11.462602 6.615990 13.407049 4.229164 11.175582 32 H 4.759944 4.230009 4.835536 5.697084 5.920689 33 H 3.247277 3.821969 6.100526 4.676099 3.886852 34 H 2.643310 4.414114 5.197807 5.937465 4.134446 35 H 6.321946 4.867813 5.718097 4.862200 6.520337 36 H 5.984977 5.798531 4.324999 6.375466 6.462639 37 H 6.870090 4.678589 5.945809 5.334312 7.538708 38 H 3.785343 5.622651 5.066055 5.618711 3.272494 39 H 4.679767 7.225412 3.372506 7.369636 4.236941 40 H 4.556317 8.512348 2.163008 9.982751 5.798851 41 H 5.634362 9.393472 2.141442 9.796529 5.284027 42 H 1.081170 6.833848 4.871359 8.249357 3.152319 43 H 7.541176 1.079966 9.791350 2.940975 8.493412 44 H 3.135551 8.563213 5.721682 8.793460 1.080458 45 H 9.152857 2.727404 11.318068 2.161954 9.708939 46 H 7.439343 4.030376 8.815359 2.146829 7.221834 47 H 10.959057 5.068462 13.175089 3.406316 11.154960 48 H 9.596200 5.889817 11.115824 3.406772 9.092711 26 27 28 29 30 26 C 0.000000 27 C 2.417078 0.000000 28 C 1.385783 2.791770 0.000000 29 C 2.791365 1.386656 2.429068 0.000000 30 C 2.407387 2.407529 1.400305 1.399275 0.000000 31 C 3.721319 3.722120 2.455272 2.455251 1.437899 32 H 6.804649 6.153001 8.075036 7.531894 8.391372 33 H 5.782579 4.942854 6.877035 6.185478 7.048773 34 H 6.969469 6.403404 8.200548 7.724062 8.531497 35 H 6.180185 4.664705 7.121383 5.847855 6.977586 36 H 7.649331 6.351629 8.707397 7.586940 8.678878 37 H 6.461526 5.542616 7.556379 6.783168 7.695160 38 H 6.960255 5.257563 7.821705 6.347201 7.553893 39 H 8.760392 6.963370 9.648915 8.044658 9.329915 40 H 11.151091 10.230772 12.388320 11.563533 12.575963 41 H 11.176944 9.442480 12.112320 10.525247 11.815134 42 H 9.263524 8.576707 10.419553 9.812403 10.667510 43 H 2.915882 4.303013 4.246131 5.300910 5.275407 44 H 9.969701 8.464920 10.745007 9.359904 10.464992 45 H 1.084480 3.404443 2.134116 3.875717 3.386189 46 H 3.394821 1.083483 3.875171 2.148436 3.394267 47 H 2.149330 3.875848 1.084113 3.409715 2.157042 48 H 3.875558 2.150571 3.409606 1.084222 2.155604 31 32 33 34 35 31 C 0.000000 32 H 9.800690 0.000000 33 H 8.372594 3.344077 0.000000 34 H 9.909843 2.564625 1.782620 0.000000 35 H 8.226572 3.061995 4.260159 4.691643 0.000000 36 H 9.963661 2.504394 4.747756 4.527379 1.777464 37 H 9.008179 2.488095 4.911330 4.826787 1.774769 38 H 8.733949 4.038599 2.551670 3.504887 3.445714 39 H 10.488224 4.296857 4.505968 4.672553 3.461145 40 H 13.941987 4.519728 6.130699 4.707776 6.474364 41 H 12.967866 5.781545 6.571106 6.224012 5.509105 42 H 11.976880 4.664320 3.638859 2.535121 6.703507 43 H 6.617238 5.166423 4.638986 5.176374 5.930252 44 H 11.497397 6.861730 4.775839 5.186176 7.137845 45 H 4.587193 6.824113 5.995689 6.976165 6.633338 46 H 4.600750 5.593505 4.432713 5.903867 3.828014 47 H 2.673875 8.950262 7.775514 9.041742 8.134977 48 H 2.673319 8.068950 6.666016 8.264129 6.078691 36 37 38 39 40 36 H 0.000000 37 H 1.773907 0.000000 38 H 3.957913 4.797437 0.000000 39 H 3.095360 4.638490 2.397167 0.000000 40 H 5.002367 6.216720 5.995820 4.955723 0.000000 41 H 4.473162 6.242905 4.733726 2.502254 4.297503 42 H 6.205405 6.981671 4.593569 5.346172 4.191030 43 H 6.842959 5.655599 6.601719 8.280233 9.350273 44 H 7.149466 8.302318 3.790843 4.597938 6.570659 45 H 7.947257 6.657687 7.482787 9.262057 11.186920 46 H 5.537648 4.956810 4.332052 5.941800 9.471288 47 H 9.686810 8.460246 8.857500 10.708380 13.294803 48 H 7.844068 7.209516 6.437119 8.024807 11.906546 41 42 43 44 45 41 H 0.000000 42 H 6.124836 0.000000 43 H 10.434777 7.483083 0.000000 44 H 5.482860 4.168692 9.352950 0.000000 45 H 11.611473 9.286658 2.268246 10.416247 0.000000 46 H 8.421908 7.999066 4.772430 7.667026 4.295563 47 H 13.164801 11.247607 4.702767 11.694508 2.461727 48 H 10.473129 10.232929 6.320636 9.347924 4.959877 46 47 48 46 H 0.000000 47 H 4.959266 0.000000 48 H 2.484848 4.302216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2908137 0.0617311 0.0597797 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2214328214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.001811 -0.002325 0.000216 Rot= 1.000000 -0.000097 0.000111 -0.000004 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1315 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3391 3171. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87910435 A.U. after 10 cycles NFock= 10 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 -0.000216153 0.000039938 -0.000025668 2 9 0.000341174 0.000094021 0.000100764 3 9 0.000211619 0.000016341 0.000077705 4 8 0.000022606 0.000416629 0.000038291 5 7 0.000218350 0.000225815 -0.000135094 6 7 0.000053864 -0.000006775 0.000281259 7 7 0.000433632 -0.000395417 -0.000002121 8 7 0.000014526 -0.000238987 0.000033551 9 7 -0.000262875 -0.000091212 0.000158008 10 6 0.000021693 -0.000200657 0.000006578 11 6 0.000053218 0.000158255 -0.000358877 12 6 -0.000412044 0.000218546 -0.000104465 13 6 -0.000000743 -0.000108103 -0.000224792 14 6 0.000040955 0.000080834 0.000012543 15 6 0.000345227 -0.000110829 -0.000051203 16 6 0.000023778 -0.000020606 -0.000158440 17 6 0.000131931 -0.000118985 0.000237456 18 6 -0.000179812 0.000146453 -0.000263584 19 6 0.000029715 0.000018322 -0.000134839 20 6 -0.000074569 -0.000066510 0.000117643 21 6 -0.000006300 0.000619035 -0.000196428 22 6 0.000094936 -0.000103039 0.000064205 23 6 -0.000260843 0.000008262 -0.000145195 24 6 0.000078915 0.000030573 -0.000126971 25 6 -0.000193890 -0.000259914 0.000401389 26 6 -0.000119609 0.000114486 -0.000308664 27 6 -0.000122158 -0.000120599 0.000321761 28 6 -0.000269432 0.000046516 -0.000240516 29 6 0.000169072 -0.000095266 0.000393281 30 6 0.000071989 -0.000018948 0.000057372 31 6 0.000456113 0.000165045 -0.000264839 32 1 -0.000167485 -0.000065024 0.000151939 33 1 0.000054031 -0.000176671 -0.000018593 34 1 -0.000117923 -0.000075425 0.000145859 35 1 -0.000008445 0.000061542 0.000118231 36 1 -0.000141503 0.000055491 -0.000014955 37 1 0.000020586 -0.000035821 0.000006065 38 1 -0.000197438 -0.000172055 0.000034943 39 1 0.000092690 -0.000006229 0.000033229 40 1 0.000024264 0.000019896 -0.000057464 41 1 -0.000012916 0.000005704 0.000073638 42 1 -0.000108985 0.000014919 -0.000040226 43 1 -0.000044892 0.000014062 -0.000080173 44 1 -0.000010355 0.000001528 0.000055649 45 1 -0.000043169 -0.000060431 0.000058672 46 1 -0.000172490 -0.000062141 0.000043917 47 1 0.000058318 0.000038648 -0.000103676 48 1 0.000080830 -0.000001220 0.000032839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619035 RMS 0.000168776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572070 RMS 0.000151489 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= -5.48D-05 DEPred=-7.75D-05 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 5.0454D-01 2.8193D-01 Trust test= 7.06D-01 RLast= 9.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00240 0.00344 0.00513 0.00683 0.00872 Eigenvalues --- 0.01013 0.01099 0.01252 0.01428 0.01503 Eigenvalues --- 0.01576 0.01598 0.01702 0.01733 0.01787 Eigenvalues --- 0.01999 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02328 0.02389 0.02494 Eigenvalues --- 0.02559 0.02567 0.02646 0.03945 0.04579 Eigenvalues --- 0.04817 0.05187 0.05445 0.05648 0.05714 Eigenvalues --- 0.05785 0.06477 0.07279 0.09163 0.12633 Eigenvalues --- 0.13731 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16170 0.16786 Eigenvalues --- 0.17129 0.18100 0.19526 0.21612 0.22042 Eigenvalues --- 0.22280 0.22499 0.23263 0.23634 0.23817 Eigenvalues --- 0.23982 0.24297 0.24649 0.24833 0.24922 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25492 Eigenvalues --- 0.26148 0.27226 0.28193 0.29168 0.29553 Eigenvalues --- 0.29780 0.31760 0.32487 0.32947 0.34332 Eigenvalues --- 0.34453 0.34560 0.34580 0.34807 0.35196 Eigenvalues --- 0.35369 0.35460 0.35468 0.35482 0.35536 Eigenvalues --- 0.35623 0.35702 0.35767 0.35857 0.35998 Eigenvalues --- 0.36068 0.38321 0.39830 0.41893 0.42478 Eigenvalues --- 0.42997 0.43444 0.45027 0.45699 0.46153 Eigenvalues --- 0.46558 0.46739 0.47344 0.47518 0.47676 Eigenvalues --- 0.47873 0.48131 0.48217 0.49509 0.51904 Eigenvalues --- 0.52737 0.53506 0.54986 0.56771 0.59617 Eigenvalues --- 0.61508 0.65256 1.29528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.75861251D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30941 0.36521 0.24910 0.07628 Iteration 1 RMS(Cart)= 0.01915166 RMS(Int)= 0.00009545 Iteration 2 RMS(Cart)= 0.00021115 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29848 -0.00009 0.00107 -0.00173 -0.00066 3.29782 R2 3.24175 0.00015 0.00078 -0.00087 -0.00009 3.24165 R3 2.55458 0.00018 0.00069 -0.00081 -0.00012 2.55446 R4 2.53238 -0.00022 -0.00109 0.00138 0.00029 2.53267 R5 2.65857 -0.00006 -0.00036 0.00026 -0.00011 2.65847 R6 1.83931 -0.00012 -0.00002 -0.00007 -0.00009 1.83922 R7 2.54934 -0.00039 0.00038 -0.00103 -0.00066 2.54868 R8 2.74117 -0.00024 -0.00074 0.00086 0.00011 2.74128 R9 2.53551 0.00015 0.00048 -0.00046 0.00002 2.53553 R10 2.44906 -0.00029 -0.00082 0.00092 0.00010 2.44916 R11 2.60955 -0.00041 -0.00001 -0.00053 -0.00054 2.60900 R12 2.49809 0.00013 -0.00007 0.00028 0.00021 2.49830 R13 2.49924 -0.00047 -0.00065 0.00039 -0.00026 2.49899 R14 2.56190 -0.00020 -0.00011 -0.00015 -0.00026 2.56164 R15 2.18836 -0.00032 -0.00014 0.00006 -0.00008 2.18828 R16 2.94042 -0.00028 0.00133 -0.00276 -0.00143 2.93899 R17 2.92458 0.00003 0.00028 -0.00031 -0.00003 2.92455 R18 2.89565 -0.00045 -0.00042 0.00003 -0.00038 2.89527 R19 2.89306 -0.00021 0.00016 -0.00066 -0.00050 2.89256 R20 2.84853 -0.00005 0.00009 -0.00031 -0.00022 2.84831 R21 2.06885 0.00023 0.00026 0.00005 0.00031 2.06916 R22 2.06506 -0.00000 0.00009 -0.00011 -0.00003 2.06503 R23 2.05947 0.00019 0.00017 -0.00008 0.00008 2.05956 R24 2.63359 -0.00043 -0.00065 0.00065 0.00001 2.63359 R25 2.63776 -0.00038 0.00007 -0.00058 -0.00051 2.63724 R26 2.06077 -0.00007 -0.00019 0.00021 0.00002 2.06079 R27 2.06409 0.00012 0.00008 0.00005 0.00014 2.06423 R28 2.06356 0.00004 -0.00001 0.00009 0.00008 2.06364 R29 2.61513 -0.00000 -0.00023 0.00036 0.00013 2.61526 R30 2.63030 0.00009 -0.00023 0.00043 0.00020 2.63050 R31 2.04768 0.00004 0.00004 0.00002 0.00006 2.04774 R32 2.58554 0.00007 -0.00022 0.00043 0.00021 2.58575 R33 2.78757 -0.00009 0.00013 -0.00038 -0.00025 2.78732 R34 2.62053 -0.00004 0.00030 -0.00054 -0.00024 2.62030 R35 2.04604 -0.00006 0.00000 -0.00011 -0.00011 2.04594 R36 2.61832 -0.00008 0.00028 -0.00055 -0.00027 2.61805 R37 2.04707 -0.00006 0.00006 -0.00020 -0.00014 2.04693 R38 2.04312 -0.00001 0.00011 -0.00019 -0.00009 2.04303 R39 2.04084 -0.00009 0.00000 -0.00016 -0.00016 2.04068 R40 2.64822 -0.00024 -0.00032 0.00016 -0.00017 2.64805 R41 2.64767 -0.00046 0.00023 -0.00099 -0.00076 2.64690 R42 2.04177 -0.00003 0.00007 -0.00020 -0.00013 2.04164 R43 2.61875 0.00007 -0.00019 0.00038 0.00019 2.61894 R44 2.04937 0.00008 0.00020 -0.00018 0.00002 2.04940 R45 2.62040 0.00019 -0.00021 0.00057 0.00036 2.62076 R46 2.04749 0.00012 0.00001 0.00020 0.00021 2.04770 R47 2.64619 -0.00031 0.00004 -0.00048 -0.00044 2.64575 R48 2.04868 -0.00001 0.00009 -0.00016 -0.00006 2.04861 R49 2.64425 -0.00021 -0.00007 -0.00016 -0.00023 2.64402 R50 2.04888 -0.00003 0.00014 -0.00026 -0.00013 2.04876 R51 2.71723 0.00023 0.00004 0.00030 0.00034 2.71757 A1 1.56084 -0.00015 -0.00024 0.00004 -0.00020 1.56064 A2 1.87733 -0.00029 0.00100 -0.00253 -0.00153 1.87581 A3 2.09757 -0.00057 -0.00038 -0.00047 -0.00084 2.09673 A4 1.91319 0.00012 -0.00034 0.00066 0.00031 1.91351 A5 2.26392 0.00045 0.00087 -0.00054 0.00033 2.26426 A6 1.95048 0.00010 0.00082 -0.00117 -0.00036 1.95012 A7 1.79316 -0.00031 0.00094 -0.00226 -0.00132 1.79184 A8 1.79193 -0.00015 0.00160 -0.00328 -0.00167 1.79026 A9 1.87105 0.00017 0.00185 -0.00257 -0.00072 1.87033 A10 1.90209 -0.00021 0.00102 -0.00237 -0.00135 1.90073 A11 1.92943 0.00006 -0.00010 -0.00009 -0.00019 1.92924 A12 1.92049 0.00017 -0.00017 0.00093 0.00076 1.92125 A13 1.91199 -0.00033 -0.00187 0.00175 -0.00012 1.91188 A14 1.92797 0.00015 -0.00064 0.00219 0.00155 1.92952 A15 1.94104 -0.00017 -0.00056 0.00001 -0.00055 1.94050 A16 1.94823 0.00006 0.00046 -0.00086 -0.00040 1.94783 A17 1.85786 0.00003 -0.00053 0.00092 0.00039 1.85825 A18 1.92073 0.00004 0.00002 -0.00020 -0.00018 1.92055 A19 1.91204 0.00003 0.00040 -0.00023 0.00018 1.91221 A20 1.88176 0.00001 0.00022 0.00041 0.00063 1.88239 A21 1.92764 -0.00010 0.00048 -0.00076 -0.00028 1.92736 A22 1.89924 -0.00005 -0.00003 -0.00080 -0.00084 1.89840 A23 1.87769 0.00020 0.00065 0.00047 0.00111 1.87881 A24 1.89461 -0.00012 -0.00089 -0.00013 -0.00102 1.89359 A25 1.95257 0.00006 -0.00023 0.00122 0.00099 1.95356 A26 1.91147 0.00000 0.00004 -0.00005 -0.00000 1.91147 A27 2.13368 -0.00056 -0.00052 0.00047 -0.00005 2.13363 A28 2.11462 0.00036 0.00033 -0.00039 -0.00006 2.11456 A29 2.03488 0.00020 0.00019 -0.00008 0.00011 2.03499 A30 1.91762 -0.00016 -0.00136 0.00133 -0.00003 1.91759 A31 1.92932 -0.00009 0.00006 -0.00035 -0.00030 1.92902 A32 1.91859 0.00005 0.00024 -0.00008 0.00016 1.91875 A33 1.90308 0.00010 0.00051 -0.00054 -0.00002 1.90306 A34 1.89919 0.00005 0.00031 -0.00031 -0.00000 1.89919 A35 1.89559 0.00005 0.00027 -0.00008 0.00019 1.89578 A36 1.98851 0.00011 -0.00039 0.00086 0.00047 1.98899 A37 2.11347 0.00011 0.00074 -0.00089 -0.00015 2.11332 A38 2.18120 -0.00022 -0.00035 0.00003 -0.00032 2.18087 A39 2.07521 -0.00040 -0.00064 0.00057 -0.00008 2.07513 A40 2.04762 0.00041 0.00056 -0.00035 0.00021 2.04783 A41 2.16032 -0.00001 0.00008 -0.00021 -0.00013 2.16019 A42 2.12757 -0.00011 -0.00027 0.00026 -0.00000 2.12757 A43 2.06277 -0.00004 -0.00113 0.00135 0.00022 2.06300 A44 2.09280 0.00015 0.00139 -0.00162 -0.00022 2.09258 A45 2.00339 -0.00003 -0.00031 0.00041 0.00010 2.00349 A46 2.07642 -0.00025 -0.00027 -0.00025 -0.00052 2.07590 A47 2.20334 0.00028 0.00059 -0.00017 0.00041 2.20376 A48 2.04221 -0.00001 0.00020 -0.00022 -0.00002 2.04220 A49 2.11479 0.00003 0.00020 -0.00023 -0.00004 2.11476 A50 2.12618 -0.00001 -0.00040 0.00045 0.00006 2.12623 A51 2.06712 0.00003 0.00038 -0.00043 -0.00005 2.06707 A52 2.12489 0.00002 0.00040 -0.00052 -0.00012 2.12477 A53 2.09118 -0.00005 -0.00078 0.00095 0.00017 2.09135 A54 1.92520 0.00007 -0.00071 0.00156 0.00085 1.92605 A55 2.13907 0.00006 0.00004 0.00006 0.00010 2.13917 A56 2.21888 -0.00013 0.00068 -0.00163 -0.00094 2.21793 A57 1.92152 -0.00003 0.00012 -0.00014 -0.00001 1.92150 A58 2.11008 0.00004 0.00066 -0.00095 -0.00029 2.10979 A59 2.25155 -0.00000 -0.00079 0.00109 0.00030 2.25185 A60 2.06692 0.00001 0.00027 -0.00039 -0.00012 2.06679 A61 2.08201 0.00008 0.00032 -0.00029 0.00003 2.08204 A62 2.13426 -0.00009 -0.00059 0.00068 0.00009 2.13435 A63 2.11751 0.00030 0.00016 0.00053 0.00069 2.11820 A64 2.08536 -0.00023 -0.00035 -0.00006 -0.00041 2.08495 A65 2.08031 -0.00007 0.00019 -0.00047 -0.00028 2.08003 A66 2.00107 0.00027 -0.00145 0.00328 0.00183 2.00290 A67 2.12474 -0.00010 0.00072 -0.00148 -0.00077 2.12397 A68 2.15737 -0.00017 0.00073 -0.00180 -0.00107 2.15630 A69 2.10604 0.00006 -0.00008 0.00026 0.00019 2.10622 A70 2.09984 -0.00008 -0.00034 0.00025 -0.00008 2.09976 A71 2.07723 0.00001 0.00041 -0.00052 -0.00010 2.07713 A72 2.10546 -0.00004 -0.00043 0.00050 0.00007 2.10553 A73 2.07693 -0.00013 -0.00073 0.00057 -0.00016 2.07677 A74 2.10079 0.00017 0.00116 -0.00108 0.00009 2.10088 A75 2.08660 0.00013 0.00027 -0.00007 0.00019 2.08679 A76 2.10271 0.00006 0.00041 -0.00027 0.00013 2.10284 A77 2.09386 -0.00019 -0.00067 0.00035 -0.00033 2.09353 A78 2.08700 0.00021 0.00053 -0.00021 0.00032 2.08732 A79 2.10331 -0.00002 0.00020 -0.00026 -0.00006 2.10325 A80 2.09287 -0.00019 -0.00073 0.00047 -0.00026 2.09262 A81 2.10093 -0.00029 -0.00048 -0.00001 -0.00049 2.10044 A82 2.09052 0.00013 0.00006 0.00022 0.00028 2.09079 A83 2.09173 0.00016 0.00042 -0.00021 0.00021 2.09195 A84 3.14222 -0.00008 -0.00108 0.00018 -0.00090 3.14132 A85 3.14133 0.00001 0.00003 0.00034 0.00038 3.14170 D1 0.00701 -0.00003 -0.00081 0.00024 -0.00057 0.00645 D2 -3.13832 0.00002 0.00036 0.00085 0.00121 -3.13711 D3 -0.00732 0.00004 0.00133 -0.00107 0.00025 -0.00707 D4 3.12612 -0.00000 0.00072 -0.00121 -0.00049 3.12563 D5 -2.88688 -0.00025 0.00231 -0.00636 -0.00405 -2.89093 D6 -0.80884 -0.00007 0.00372 -0.00800 -0.00429 -0.81312 D7 1.31326 0.00002 0.00351 -0.00688 -0.00336 1.30989 D8 3.03029 -0.00003 -0.00032 -0.00099 -0.00131 3.02899 D9 0.01525 -0.00005 -0.00147 0.00161 0.00015 0.01540 D10 -1.02579 0.00015 -0.00262 0.00708 0.00446 -1.02133 D11 1.05228 -0.00008 -0.00344 0.00597 0.00253 1.05482 D12 3.12179 0.00001 -0.00304 0.00574 0.00270 3.12449 D13 1.96062 0.00013 -0.00133 0.00398 0.00265 1.96327 D14 -2.24448 -0.00011 -0.00216 0.00288 0.00072 -2.24376 D15 -0.17498 -0.00001 -0.00176 0.00265 0.00089 -0.17409 D16 -0.02140 0.00007 0.00177 -0.00176 0.00001 -0.02139 D17 3.12915 -0.00006 -0.00012 -0.00105 -0.00117 3.12799 D18 -3.02068 0.00014 0.00061 0.00115 0.00176 -3.01893 D19 0.12987 0.00001 -0.00128 0.00186 0.00058 0.13045 D20 -0.00455 0.00001 0.00004 0.00067 0.00071 -0.00384 D21 3.14096 -0.00005 -0.00118 0.00004 -0.00115 3.13981 D22 -0.00135 0.00002 0.00104 -0.00156 -0.00052 -0.00187 D23 -3.13466 0.00001 -0.00002 0.00007 0.00005 -3.13461 D24 -0.00461 0.00002 0.00075 -0.00103 -0.00029 -0.00490 D25 3.13208 0.00000 0.00030 -0.00057 -0.00027 3.13181 D26 0.01714 -0.00006 -0.00119 0.00100 -0.00019 0.01695 D27 -3.13393 0.00008 0.00080 0.00026 0.00106 -3.13287 D28 -0.00767 0.00002 0.00025 0.00006 0.00031 -0.00736 D29 3.13893 0.00004 0.00071 -0.00042 0.00029 3.13922 D30 -0.91636 -0.00006 -0.00706 0.00565 -0.00141 -0.91777 D31 1.23617 -0.00008 -0.00710 0.00477 -0.00233 1.23384 D32 -2.99797 -0.00002 -0.00691 0.00535 -0.00156 -2.99953 D33 -2.98251 0.00001 -0.00926 0.00948 0.00021 -2.98230 D34 -0.82997 -0.00002 -0.00930 0.00859 -0.00071 -0.83068 D35 1.21907 0.00004 -0.00911 0.00918 0.00007 1.21914 D36 1.17786 -0.00007 -0.00715 0.00502 -0.00213 1.17573 D37 -2.95279 -0.00010 -0.00719 0.00414 -0.00305 -2.95584 D38 -0.90375 -0.00003 -0.00700 0.00472 -0.00228 -0.90603 D39 1.30382 -0.00037 -0.01517 -0.00777 -0.02294 1.28088 D40 -0.77706 -0.00018 -0.01486 -0.00627 -0.02113 -0.79820 D41 -2.88832 -0.00014 -0.01418 -0.00689 -0.02107 -2.90939 D42 -2.93243 -0.00019 -0.01243 -0.01174 -0.02417 -2.95660 D43 1.26987 -0.00000 -0.01213 -0.01023 -0.02236 1.24751 D44 -0.84138 0.00004 -0.01144 -0.01086 -0.02230 -0.86368 D45 -0.81916 -0.00040 -0.01530 -0.00751 -0.02281 -0.84197 D46 -2.90004 -0.00021 -0.01499 -0.00601 -0.02100 -2.92104 D47 1.27189 -0.00017 -0.01430 -0.00663 -0.02094 1.25095 D48 -3.04358 0.00011 0.00334 -0.00505 -0.00171 -3.04529 D49 0.09697 0.00014 0.00392 -0.00347 0.00045 0.09742 D50 1.18147 0.00007 0.00228 -0.00292 -0.00064 1.18083 D51 -1.96117 0.00010 0.00287 -0.00134 0.00152 -1.95965 D52 -0.93684 -0.00002 0.00412 -0.00664 -0.00251 -0.93936 D53 2.20370 0.00001 0.00471 -0.00506 -0.00035 2.20335 D54 1.10793 0.00001 0.00424 -0.00608 -0.00185 1.10609 D55 -0.99322 0.00004 0.00444 -0.00605 -0.00161 -0.99483 D56 -3.08569 0.00001 0.00392 -0.00568 -0.00177 -3.08745 D57 -1.06025 0.00003 0.00402 -0.00484 -0.00082 -1.06107 D58 3.12178 0.00006 0.00422 -0.00481 -0.00058 3.12120 D59 1.02932 0.00002 0.00370 -0.00444 -0.00074 1.02858 D60 -3.12630 -0.00004 0.00350 -0.00508 -0.00159 -3.12789 D61 1.05573 -0.00000 0.00370 -0.00505 -0.00135 1.05438 D62 -1.03673 -0.00004 0.00317 -0.00468 -0.00151 -1.03824 D63 1.86531 0.00005 0.00056 -0.00139 -0.00082 1.86449 D64 -1.28046 0.00011 0.00187 -0.00071 0.00116 -1.27930 D65 -2.25385 -0.00010 0.00019 -0.00213 -0.00194 -2.25579 D66 0.88356 -0.00004 0.00150 -0.00145 0.00005 0.88361 D67 -0.16926 -0.00003 0.00082 -0.00227 -0.00145 -0.17071 D68 2.96816 0.00003 0.00213 -0.00160 0.00053 2.96869 D69 0.00725 0.00005 0.00075 -0.00047 0.00028 0.00753 D70 3.13951 0.00002 0.00066 0.00008 0.00074 3.14025 D71 -3.13334 0.00001 0.00019 -0.00198 -0.00179 -3.13513 D72 -0.00108 -0.00002 0.00010 -0.00143 -0.00133 -0.00242 D73 3.14145 -0.00002 -0.00098 0.00047 -0.00051 3.14093 D74 0.00875 -0.00001 -0.00134 0.00087 -0.00048 0.00828 D75 -0.00114 0.00001 -0.00044 0.00197 0.00153 0.00040 D76 -3.13383 0.00002 -0.00079 0.00237 0.00157 -3.13226 D77 3.13486 -0.00003 0.00013 0.00063 0.00076 3.13563 D78 -0.00465 -0.00002 0.00025 0.00028 0.00053 -0.00413 D79 0.00247 0.00001 0.00022 0.00009 0.00031 0.00278 D80 -3.13705 0.00002 0.00034 -0.00027 0.00007 -3.13698 D81 0.00182 -0.00000 0.00044 -0.00117 -0.00074 0.00109 D82 -3.13925 -0.00001 -0.00018 -0.00026 -0.00044 -3.13969 D83 3.13437 -0.00001 0.00079 -0.00156 -0.00077 3.13359 D84 -0.00671 -0.00002 0.00017 -0.00065 -0.00048 -0.00718 D85 0.00657 -0.00004 -0.00163 0.00171 0.00008 0.00665 D86 -3.12603 0.00001 -0.00097 0.00187 0.00091 -3.12512 D87 3.13917 -0.00003 -0.00048 -0.00006 -0.00054 3.13863 D88 0.00657 0.00002 0.00018 0.00011 0.00029 0.00686 D89 -2.95177 0.00000 0.00080 -0.00139 -0.00059 -2.95236 D90 0.18992 -0.00000 0.00127 -0.00231 -0.00104 0.18887 D91 0.19915 -0.00001 -0.00039 0.00044 0.00005 0.19920 D92 -2.94234 -0.00002 0.00008 -0.00049 -0.00040 -2.94275 D93 3.14090 -0.00000 0.00022 -0.00058 -0.00036 3.14054 D94 -0.00172 0.00000 -0.00023 0.00081 0.00058 -0.00114 D95 -0.00278 -0.00001 0.00010 -0.00023 -0.00012 -0.00290 D96 3.13778 -0.00000 -0.00035 0.00117 0.00082 3.13861 D97 3.14022 0.00000 -0.00054 0.00112 0.00058 3.14080 D98 -0.00033 -0.00001 -0.00009 -0.00028 -0.00037 -0.00070 D99 -0.00188 0.00001 0.00006 0.00023 0.00029 -0.00159 D100 3.14075 -0.00000 0.00051 -0.00118 -0.00066 3.14009 D101 -3.13325 0.00000 0.00055 -0.00080 -0.00026 -3.13350 D102 0.02164 0.00001 0.00077 -0.00082 -0.00005 0.02158 D103 0.00825 0.00001 0.00008 0.00012 0.00020 0.00845 D104 -3.12005 0.00002 0.00030 0.00010 0.00040 -3.11965 D105 3.13502 -0.00000 -0.00056 0.00076 0.00020 3.13523 D106 -0.00368 -0.00001 -0.00067 0.00073 0.00006 -0.00363 D107 -0.00648 -0.00001 -0.00009 -0.00015 -0.00024 -0.00672 D108 3.13800 -0.00002 -0.00021 -0.00018 -0.00038 3.13762 D109 -0.00456 -0.00000 0.00006 -0.00012 -0.00006 -0.00462 D110 -3.13939 0.00000 0.00000 0.00008 0.00008 -3.13931 D111 3.12391 -0.00001 -0.00017 -0.00009 -0.00026 3.12365 D112 -0.01092 -0.00001 -0.00022 0.00010 -0.00012 -0.01104 D113 0.00105 0.00000 -0.00002 0.00017 0.00015 0.00120 D114 -3.13878 -0.00000 0.00008 -0.00017 -0.00009 -3.13886 D115 3.13972 0.00001 0.00009 0.00020 0.00029 3.14002 D116 -0.00011 0.00001 0.00019 -0.00013 0.00006 -0.00005 D117 -0.00097 -0.00000 -0.00017 0.00013 -0.00004 -0.00101 D118 -3.13938 0.00000 -0.00031 0.00050 0.00019 -3.13919 D119 3.13389 -0.00001 -0.00011 -0.00006 -0.00018 3.13371 D120 -0.00452 -0.00000 -0.00025 0.00030 0.00005 -0.00447 D121 0.00272 0.00000 0.00015 -0.00016 -0.00001 0.00272 D122 3.14112 -0.00000 0.00029 -0.00052 -0.00023 3.14089 D123 -3.14062 0.00001 0.00006 0.00017 0.00023 -3.14040 D124 -0.00222 0.00000 0.00019 -0.00019 0.00000 -0.00222 Item Value Threshold Converged? Maximum Force 0.000572 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.150080 0.000006 NO RMS Displacement 0.019179 0.000004 NO Predicted change in Energy=-2.390112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750999 -1.567605 2.608434 2 9 0 -3.552677 -0.931294 1.747709 3 9 0 -6.951730 -0.983033 -1.466983 4 8 0 -0.792016 0.291473 -1.231561 5 7 0 -2.182253 2.004313 0.772688 6 7 0 1.564372 -1.040597 0.237162 7 7 0 -1.963056 2.736134 -0.338794 8 7 0 -3.793196 3.483349 0.746846 9 7 0 8.687109 0.809482 -1.716900 10 6 0 -1.509719 -0.189943 -0.121504 11 6 0 -0.870720 -1.548639 0.283973 12 6 0 -1.379309 0.825846 1.038777 13 6 0 -2.982393 -0.404555 -0.485554 14 6 0 -0.782422 -2.497651 -0.913757 15 6 0 0.494159 -1.359609 0.894884 16 6 0 -3.937078 -0.769413 0.461905 17 6 0 -3.433061 -0.242830 -1.796415 18 6 0 2.662731 -0.936970 1.067220 19 6 0 -5.274622 -0.969833 0.168513 20 6 0 -4.767115 -0.434565 -2.144570 21 6 0 -3.282262 2.451580 1.397354 22 6 0 2.408406 -1.183648 2.388874 23 6 0 -5.662924 -0.794903 -1.151064 24 6 0 3.966822 -0.571256 0.483113 25 6 0 -2.952687 3.612224 -0.308844 26 6 0 5.151433 -0.668485 1.225308 27 6 0 4.025733 -0.117450 -0.840705 28 6 0 6.367974 -0.311973 0.665305 29 6 0 5.237811 0.240103 -1.411991 30 6 0 6.412227 0.144535 -0.657509 31 6 0 7.672298 0.512972 -1.244483 32 1 0 -1.523447 -1.982823 1.048400 33 1 0 -0.331642 1.125426 1.121116 34 1 0 -1.713498 0.405580 1.987202 35 1 0 -0.122201 -2.076334 -1.672600 36 1 0 -1.771112 -2.656594 -1.350157 37 1 0 -0.382521 -3.462701 -0.595486 38 1 0 -1.026691 1.228933 -1.347135 39 1 0 -2.710777 0.032099 -2.555986 40 1 0 -5.981660 -1.248897 0.939474 41 1 0 -5.113762 -0.310017 -3.163206 42 1 0 -3.657011 2.004438 2.307551 43 1 0 3.086394 -1.153620 3.228861 44 1 0 -3.064697 4.368363 -1.072356 45 1 0 5.129654 -1.036861 2.245088 46 1 0 3.108322 -0.046984 -1.413042 47 1 0 7.282785 -0.390439 1.241666 48 1 0 5.280631 0.593486 -2.436043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434791 0.000000 3 F 8.734002 4.678727 0.000000 4 O 4.536808 4.241751 6.294590 0.000000 5 N 4.973181 3.383270 6.057085 2.980535 0.000000 6 N 2.561687 5.336468 8.685127 3.079631 4.857516 7 N 5.880001 4.508926 6.323914 2.853899 1.348703 8 N 7.044668 4.533062 5.901351 4.807208 2.187088 9 N 9.345635 12.839244 15.743217 9.505667 11.214664 10 C 3.802809 2.866572 5.661695 1.406800 2.463055 11 C 2.834335 3.117135 6.353302 2.385173 3.818695 12 C 3.568003 2.883340 6.372028 2.405182 1.450623 13 C 4.986347 2.364348 4.129586 2.416347 2.833027 14 C 3.952492 4.148637 6.376558 2.807188 5.007125 15 C 1.745131 4.157842 7.820581 2.983637 4.300475 16 C 5.217544 1.351762 3.585299 3.726221 3.296901 17 C 6.218045 3.612354 3.610742 2.753118 3.635170 18 C 2.535303 6.252551 9.942946 4.327672 5.675541 19 C 6.528297 2.336759 2.342586 4.862598 4.332819 20 C 7.370509 4.107485 2.352124 4.142719 4.597828 21 C 5.821320 3.411702 5.784979 4.216466 1.341744 22 C 1.715408 6.000774 10.125217 5.052349 5.818015 23 C 7.474577 3.588123 1.340231 4.991235 4.863281 24 C 3.981359 7.633590 11.098974 5.131369 6.672970 25 C 7.004172 5.023241 6.200808 4.067836 2.085343 26 C 4.699497 8.723732 12.402981 6.502485 7.818674 27 C 4.972262 8.049505 11.029331 4.850844 6.756034 28 C 6.074765 9.998723 13.505980 7.431535 8.859068 29 C 6.289921 9.414274 12.250877 6.032745 7.933637 30 C 6.756279 10.307366 13.435848 7.228571 8.908945 31 C 8.190125 11.706374 14.702032 8.467222 10.168837 32 H 2.789125 2.390088 6.065723 3.302367 4.050592 33 H 3.261387 3.872697 7.414137 2.538210 2.078125 34 H 3.217628 2.286301 6.426408 3.350013 2.061729 35 H 4.398698 4.977730 6.919541 2.499936 5.184103 36 H 4.818442 3.968301 5.445481 3.108664 5.138051 37 H 3.891191 4.684920 7.075505 3.829634 5.916010 38 H 5.160168 4.541503 6.325603 0.973273 2.535781 39 H 6.419827 4.489846 4.494675 2.345851 3.905001 40 H 6.943753 2.579549 2.608209 5.832541 5.004667 41 H 8.323988 5.190381 2.590029 4.771848 5.425968 42 H 5.681599 2.990456 5.833289 4.864952 2.128548 43 H 2.451608 6.805917 11.083501 6.084877 6.615434 44 H 7.958861 6.023060 6.625873 4.670273 3.125960 45 H 4.425645 8.697207 12.638917 6.994122 8.054855 46 H 4.903216 7.425716 10.103651 3.919200 6.080742 47 H 6.776282 10.860747 14.502047 8.472560 9.774544 48 H 7.115801 9.892222 12.371546 6.198309 8.245060 6 7 8 9 10 6 N 0.000000 7 N 5.199825 0.000000 8 N 7.030605 2.255294 0.000000 9 N 7.614101 10.910417 12.999139 0.000000 10 C 3.209718 2.968949 4.411505 10.369159 0.000000 11 C 2.487966 4.465459 5.837467 10.045712 1.555245 12 C 3.576514 2.426451 3.601999 10.436801 1.547606 13 C 4.647574 3.305226 4.158367 11.796922 1.532109 14 C 2.992502 5.396016 6.898893 10.062514 2.546005 15 C 1.296041 4.933050 6.469743 8.868529 2.533119 16 C 5.512713 4.102042 4.264725 12.907758 2.562854 17 C 5.454009 3.627644 4.525735 12.166027 2.550955 18 C 1.380625 6.071778 7.830763 6.862547 4.402324 19 C 6.839706 4.995801 4.728628 14.200377 3.855753 20 C 6.791734 4.601837 4.965768 13.518384 3.842299 21 C 6.085328 2.198973 1.322407 12.476415 3.525122 22 C 2.315754 6.474144 7.933283 7.762220 4.758271 23 C 7.363515 5.178516 5.039979 14.450525 4.321467 24 C 2.460190 6.839431 8.759410 5.387727 5.522994 25 C 6.507741 1.322043 1.355561 12.054992 4.071084 26 C 3.739238 8.040759 9.872844 4.831354 6.812771 27 C 2.841178 6.652853 8.753383 4.832738 5.582449 28 C 4.877375 8.927779 10.847142 3.508696 7.917828 29 C 4.225405 7.696389 9.835563 3.509248 6.883274 30 C 5.070174 8.772875 10.829152 2.596065 7.947100 31 C 6.474226 9.929893 12.010249 1.157989 9.277101 32 H 3.328742 4.938230 5.926359 10.940717 2.140859 33 H 3.011295 2.717946 4.205025 9.460023 2.159205 34 H 3.987292 3.302124 3.916158 11.047902 2.200639 35 H 2.750360 5.322372 7.088018 9.270051 2.808839 36 H 4.031933 5.490102 6.795966 11.023728 2.768083 37 H 3.217186 6.402307 7.853799 10.087979 3.493734 38 H 3.791355 2.040879 4.137716 9.729881 1.936156 39 H 5.218166 3.575869 4.898108 11.455139 2.723701 40 H 7.581506 5.802036 5.217340 15.048789 4.716494 41 H 7.529524 5.213760 5.605536 13.921535 4.717573 42 H 6.389177 3.226143 2.154420 13.038460 3.914904 43 H 3.358509 7.304471 8.659714 7.725434 5.768697 44 H 7.238782 2.101403 2.150222 12.295773 4.909199 45 H 4.091823 8.439104 10.114063 5.635762 7.099247 46 H 2.468648 5.883761 8.047318 5.652321 4.797376 47 H 5.842257 9.887310 11.744293 3.487844 8.899806 48 H 4.860744 7.839668 10.040738 3.488254 7.216627 11 12 13 14 15 11 C 0.000000 12 C 2.542945 0.000000 13 C 2.521956 2.531274 0.000000 14 C 1.530678 3.900550 3.066640 0.000000 15 C 1.507262 2.882152 3.860589 2.489172 0.000000 16 C 3.168817 3.069171 1.393637 3.851118 4.491288 17 C 3.549471 3.660365 1.395569 3.590153 4.890128 18 C 3.670544 4.409810 5.878945 4.269552 2.216084 19 C 4.443276 4.376675 2.449828 4.866765 5.827382 20 C 4.724497 4.816591 2.436897 4.652849 6.146136 21 C 4.801761 2.528403 3.434061 6.007106 5.388785 22 C 3.913629 4.495288 6.158736 4.776542 2.434607 23 C 5.058919 5.076571 2.789358 5.174453 6.512639 24 C 4.939307 5.553537 7.018382 5.312020 3.584752 25 C 5.596475 3.472104 4.020774 6.512031 6.168374 26 C 6.158499 6.702120 8.315998 6.567502 4.719855 27 C 5.223835 5.799719 7.022990 5.365543 4.126408 28 C 7.353465 7.839293 9.421380 7.641910 5.970925 29 C 6.587112 7.080652 8.297326 6.632250 5.512076 30 C 7.536215 8.003099 9.412223 7.668753 6.300468 31 C 8.920178 9.340383 10.721020 8.980842 7.720695 32 H 1.094950 2.812381 2.640543 2.159681 2.117237 33 H 2.853426 1.092765 3.456691 4.179784 2.628408 34 H 2.725846 1.089870 2.894985 4.208470 3.030314 35 H 2.160306 4.165877 3.519179 1.090524 2.735977 36 H 2.169942 4.241214 2.699337 1.092344 3.442939 37 H 2.162271 4.696385 4.015429 1.092034 2.722640 38 H 3.224864 2.445280 2.689866 3.759643 3.747023 39 H 3.734958 3.914736 2.133338 3.579819 4.910903 40 H 5.161515 5.049361 3.426255 5.659145 6.476919 41 H 5.605411 5.735240 3.423667 5.348483 7.001323 42 H 4.947994 2.861257 3.749639 6.237699 5.526722 43 H 4.948450 5.353248 7.154589 5.825413 3.494218 44 H 6.454772 4.454979 4.809559 7.237132 7.024611 45 H 6.333434 6.876879 8.582629 6.860383 4.838908 46 H 4.579040 5.187686 6.171297 4.625251 3.726038 47 H 8.290853 8.749422 10.409484 8.610096 6.866221 48 H 7.058775 7.515528 8.548570 6.973743 6.149794 16 17 18 19 20 16 C 0.000000 17 C 2.373043 0.000000 18 C 6.629628 6.770593 0.000000 19 C 1.383933 2.789412 7.988137 0.000000 20 C 2.755866 1.392003 8.109909 2.427844 0.000000 21 C 3.417404 4.181237 6.850855 4.145554 4.804148 22 C 6.644544 7.247380 1.368320 8.000290 8.520642 23 C 2.362385 2.386116 8.617279 1.386600 1.385414 24 C 7.906412 7.749993 1.474985 9.255384 9.121680 25 C 4.556515 4.159936 7.356741 5.158924 4.799847 26 C 9.121075 9.110737 2.508129 10.483809 10.477995 27 C 8.094949 7.520818 2.483861 9.393704 8.894650 28 C 10.317205 10.105698 3.779018 11.671745 11.484800 29 C 9.418556 8.692815 3.763379 10.699214 10.054371 30 C 10.449713 9.918511 4.266504 11.768881 11.292669 31 C 11.803978 11.144724 5.704565 13.107937 12.507876 32 H 2.764409 3.842808 4.314887 3.983926 4.807654 33 H 4.126033 4.472461 3.636297 5.452579 5.724656 34 H 2.941335 4.206316 4.669067 4.228593 5.205954 35 H 4.562613 3.786669 4.069474 5.582247 4.949079 36 H 3.396532 2.964369 5.334771 4.174459 3.813731 37 H 4.583312 4.595171 4.291558 5.543531 5.549228 38 H 3.966909 2.856319 4.912442 5.017637 4.170599 39 H 3.354684 1.083619 6.552962 3.872992 2.148386 40 H 2.153669 3.872030 8.650961 1.082663 3.413148 41 H 3.838888 2.167346 8.874876 3.400233 1.083188 42 H 3.343515 4.684325 7.080215 4.004801 5.196387 43 H 7.558626 8.281681 2.213395 8.905397 9.542976 44 H 5.432472 4.682205 8.094923 5.909303 5.207300 45 H 9.244290 9.501807 2.735518 10.609695 10.843334 46 H 7.326322 6.555534 2.672513 8.580602 7.918830 47 H 11.253309 11.139169 4.655537 12.616490 12.516733 48 H 9.758164 8.777072 4.633416 10.983672 10.104407 21 22 23 24 25 21 C 0.000000 22 C 6.825079 0.000000 23 C 4.764623 8.822054 0.000000 24 C 7.907123 2.536851 9.769982 0.000000 25 C 2.089695 7.682407 5.241897 8.124549 0.000000 26 C 8.993977 3.023819 11.073095 1.401289 9.292731 27 C 8.063226 3.765994 9.717270 1.400680 7.930427 28 C 10.064799 4.405529 12.176818 2.421973 10.159872 29 C 9.239843 4.947643 10.952868 2.421804 8.925938 30 C 10.174873 5.203374 12.121691 2.791662 9.992399 31 C 11.434155 6.617278 13.399530 4.229739 11.107253 32 H 4.783213 4.230250 4.835707 5.696939 5.932064 33 H 3.246714 3.800907 6.105164 4.665037 3.885720 34 H 2.644818 4.435884 5.185349 5.956721 4.134003 35 H 6.317643 4.867899 5.710838 4.861324 6.498552 36 H 5.993817 5.798128 4.318765 6.374433 6.463632 37 H 6.881761 4.678650 5.942092 5.332975 7.532760 38 H 3.756952 5.619448 5.062511 5.614771 3.235364 39 H 4.670052 7.220506 3.372374 7.361419 4.233847 40 H 4.603253 8.514589 2.162880 9.981972 5.862037 41 H 5.637333 9.389986 2.141357 9.788815 5.310518 42 H 1.081125 6.852721 4.880780 8.251400 3.150646 43 H 7.543983 1.079883 9.790964 2.941672 8.467533 44 H 3.133825 8.529935 5.780683 8.732788 1.080390 45 H 9.145940 2.728995 11.316896 2.161833 9.667512 46 H 7.414899 4.029448 8.806973 2.146459 7.165535 47 H 10.941733 5.069994 13.171185 3.406421 11.099111 48 H 9.564026 5.889627 11.105863 3.406492 9.023595 26 27 28 29 30 26 C 0.000000 27 C 2.416454 0.000000 28 C 1.385884 2.791415 0.000000 29 C 2.790760 1.386847 2.428418 0.000000 30 C 2.407405 2.407810 1.400069 1.399153 0.000000 31 C 3.721622 3.722621 2.455420 2.455452 1.438077 32 H 6.805351 6.151563 8.075458 7.530572 8.391107 33 H 5.770016 4.937631 6.867221 6.182170 7.043111 34 H 6.990091 6.419454 8.220248 7.739676 8.549271 35 H 6.179897 4.662042 7.120474 5.844958 6.975774 36 H 7.649001 6.349032 8.706552 7.584172 8.677160 37 H 6.461237 5.539273 7.555519 6.779791 7.693153 38 H 6.956067 5.253209 7.816992 6.342394 7.549105 39 H 8.752334 6.953065 9.639441 8.033183 9.319123 40 H 11.151876 10.227273 12.388158 11.559543 12.573799 41 H 11.169682 9.431938 12.103213 10.513061 11.803964 42 H 9.268466 8.569625 10.419359 9.801312 10.660223 43 H 2.917870 4.303181 4.248406 5.301751 5.277332 44 H 9.907265 8.393472 10.672408 9.278443 10.383877 45 H 1.084493 3.403833 2.134154 3.875121 3.386112 46 H 3.394327 1.083594 3.874929 2.148753 3.394598 47 H 2.149474 3.875459 1.084080 3.409017 2.156603 48 H 3.874887 2.150651 3.408889 1.084156 2.155284 31 32 33 34 35 31 C 0.000000 32 H 9.800409 0.000000 33 H 8.368645 3.329699 0.000000 34 H 9.927159 2.573312 1.782641 0.000000 35 H 8.224476 3.062038 4.254408 4.699604 0.000000 36 H 9.961692 2.503673 4.741618 4.529702 1.777520 37 H 9.005959 2.488797 4.899002 4.837910 1.774811 38 H 8.729006 4.037416 2.566333 3.502487 3.442212 39 H 10.476618 4.296657 4.514059 4.666328 3.453489 40 H 13.939312 4.519533 6.131322 4.695981 6.468450 41 H 12.955390 5.781545 6.579102 6.212937 5.500678 42 H 11.966397 4.694231 3.638457 2.536969 6.707398 43 H 6.619581 5.166490 4.617317 5.197286 5.930498 44 H 11.409501 6.870998 4.774677 5.185584 7.110042 45 H 4.587388 6.825735 5.980347 6.998276 6.634062 46 H 4.601286 5.591015 4.430559 5.917468 3.823861 47 H 2.673726 8.951131 7.764784 9.062150 8.134434 48 H 2.673269 8.066857 6.665879 8.277575 6.074651 36 37 38 39 40 36 H 0.000000 37 H 1.774125 0.000000 38 H 3.956197 4.794931 0.000000 39 H 3.092906 4.634432 2.393717 0.000000 40 H 4.995271 6.213484 5.993325 4.955589 0.000000 41 H 4.468432 6.238368 4.729761 2.502019 4.297292 42 H 6.217770 7.002821 4.569105 5.332867 4.226087 43 H 6.842638 5.656046 6.598012 8.275118 9.353073 44 H 7.148465 8.291383 3.752998 4.596695 6.641516 45 H 7.947949 6.658652 7.479202 9.255558 11.189767 46 H 5.533796 4.951920 4.327891 5.930809 9.466082 47 H 9.686384 8.459955 8.852776 10.699158 13.295629 48 H 7.840233 7.204970 6.432093 8.012000 11.900743 41 42 43 44 45 41 H 0.000000 42 H 6.116209 0.000000 43 H 10.431335 7.503043 0.000000 44 H 5.518837 4.166863 9.318191 0.000000 45 H 11.606271 9.298327 2.270761 10.361914 0.000000 46 H 8.410406 7.988797 4.772042 7.597205 4.295061 47 H 13.156129 11.249474 4.705431 11.622017 2.461846 48 H 10.458896 10.216355 6.321249 9.260337 4.959214 46 47 48 46 H 0.000000 47 H 4.958989 0.000000 48 H 2.485087 4.301426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890226 0.0619234 0.0598637 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0150505107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.001111 -0.001322 -0.000444 Rot= 1.000000 0.000018 -0.000048 -0.000119 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1478 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 824 245. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87911070 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000160470 -0.000015163 0.000011885 2 9 0.000228729 0.000041127 0.000081498 3 9 0.000316165 0.000064400 0.000101447 4 8 -0.000031973 -0.000183549 0.000033523 5 7 -0.000027770 -0.000658154 0.000251826 6 7 -0.000149699 -0.000181842 0.000329698 7 7 -0.000462651 0.000476726 0.000288733 8 7 0.000627688 -0.000403987 -0.000265562 9 7 -0.000201715 -0.000048296 0.000095464 10 6 0.000175594 0.000068181 -0.000292391 11 6 0.000051451 -0.000062275 -0.000010131 12 6 -0.000108613 0.000110436 -0.000052225 13 6 0.000020265 0.000038783 0.000105217 14 6 -0.000012677 -0.000074494 -0.000106309 15 6 0.000217603 -0.000095595 -0.000158816 16 6 -0.000036550 0.000104870 -0.000044452 17 6 -0.000050825 0.000024524 -0.000021011 18 6 -0.000061186 0.000185356 -0.000012581 19 6 0.000153940 0.000025168 -0.000008026 20 6 0.000078710 -0.000040802 0.000091649 21 6 -0.000063156 0.000154311 0.000147205 22 6 0.000153893 -0.000041501 0.000001268 23 6 -0.000467980 -0.000084944 -0.000213366 24 6 0.000150783 -0.000052552 0.000025417 25 6 -0.000354313 0.000528126 -0.000357128 26 6 0.000009994 0.000098358 -0.000202088 27 6 -0.000021261 0.000041088 -0.000090823 28 6 -0.000278890 -0.000031031 -0.000022014 29 6 0.000002758 -0.000108081 0.000326484 30 6 0.000078929 0.000049281 -0.000112134 31 6 0.000296900 0.000074003 -0.000119386 32 1 -0.000044311 -0.000064705 0.000109598 33 1 0.000011936 -0.000048136 -0.000049139 34 1 -0.000127848 -0.000075064 0.000061754 35 1 -0.000018942 0.000048863 0.000138650 36 1 -0.000074050 0.000014906 -0.000018051 37 1 -0.000012403 -0.000016592 0.000001654 38 1 0.000161490 0.000192406 -0.000120095 39 1 0.000079483 -0.000001685 0.000055303 40 1 -0.000004512 0.000005033 -0.000032165 41 1 -0.000038549 0.000000383 0.000027245 42 1 -0.000014345 -0.000052610 0.000045602 43 1 0.000038669 0.000001041 -0.000060215 44 1 -0.000012927 0.000045765 -0.000027174 45 1 -0.000044317 -0.000050201 0.000068359 46 1 -0.000085727 -0.000042806 0.000061566 47 1 0.000057338 0.000022922 -0.000048668 48 1 0.000055344 0.000018006 -0.000017093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658154 RMS 0.000166061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684278 RMS 0.000142234 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= -6.35D-06 DEPred=-2.39D-05 R= 2.66D-01 Trust test= 2.66D-01 RLast= 6.80D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00270 0.00366 0.00637 0.00680 0.00914 Eigenvalues --- 0.01015 0.01098 0.01252 0.01484 0.01534 Eigenvalues --- 0.01578 0.01607 0.01707 0.01735 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02164 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02273 0.02286 0.02326 0.02397 0.02493 Eigenvalues --- 0.02557 0.02566 0.02658 0.03951 0.04745 Eigenvalues --- 0.04994 0.05443 0.05625 0.05650 0.05717 Eigenvalues --- 0.05924 0.06570 0.07276 0.09184 0.12640 Eigenvalues --- 0.14298 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16044 0.16156 0.16832 Eigenvalues --- 0.17102 0.18190 0.19913 0.21656 0.22057 Eigenvalues --- 0.22323 0.22563 0.23140 0.23608 0.23851 Eigenvalues --- 0.23967 0.24137 0.24717 0.24842 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25227 0.25305 Eigenvalues --- 0.26558 0.28023 0.28839 0.29183 0.29535 Eigenvalues --- 0.30001 0.31737 0.32886 0.33952 0.34321 Eigenvalues --- 0.34456 0.34567 0.34593 0.34881 0.35163 Eigenvalues --- 0.35372 0.35456 0.35481 0.35511 0.35546 Eigenvalues --- 0.35614 0.35697 0.35828 0.35961 0.36047 Eigenvalues --- 0.36853 0.38584 0.39776 0.41882 0.42492 Eigenvalues --- 0.42995 0.43580 0.44991 0.45859 0.45906 Eigenvalues --- 0.46551 0.46850 0.47382 0.47524 0.47633 Eigenvalues --- 0.47932 0.48193 0.48280 0.49295 0.52561 Eigenvalues --- 0.53013 0.53509 0.54772 0.56863 0.59637 Eigenvalues --- 0.61818 0.65481 1.29598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.62674565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31087 0.44003 0.21161 0.07312 -0.03563 Iteration 1 RMS(Cart)= 0.01299412 RMS(Int)= 0.00002092 Iteration 2 RMS(Cart)= 0.00005552 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29782 0.00004 0.00054 -0.00038 0.00016 3.29798 R2 3.24165 0.00021 0.00007 0.00040 0.00047 3.24213 R3 2.55446 0.00014 0.00007 0.00020 0.00028 2.55474 R4 2.53267 -0.00034 -0.00020 -0.00028 -0.00047 2.53220 R5 2.65847 0.00014 0.00032 -0.00040 -0.00008 2.65839 R6 1.83922 0.00016 0.00006 0.00002 0.00008 1.83930 R7 2.54868 0.00046 0.00072 -0.00052 0.00020 2.54888 R8 2.74128 0.00024 -0.00015 0.00021 0.00005 2.74133 R9 2.53553 -0.00004 -0.00015 0.00031 0.00016 2.53569 R10 2.44916 -0.00031 -0.00003 -0.00039 -0.00042 2.44875 R11 2.60900 -0.00011 0.00058 -0.00088 -0.00030 2.60870 R12 2.49830 0.00004 -0.00025 0.00034 0.00009 2.49839 R13 2.49899 0.00001 0.00041 -0.00075 -0.00033 2.49866 R14 2.56164 -0.00032 0.00035 -0.00074 -0.00039 2.56125 R15 2.18828 -0.00023 0.00009 -0.00023 -0.00014 2.18814 R16 2.93899 0.00033 0.00150 -0.00117 0.00033 2.93932 R17 2.92455 0.00002 0.00012 -0.00000 0.00011 2.92466 R18 2.89527 -0.00033 0.00016 -0.00080 -0.00064 2.89462 R19 2.89256 -0.00001 0.00047 -0.00061 -0.00014 2.89242 R20 2.84831 0.00007 0.00032 -0.00030 0.00001 2.84833 R21 2.06916 0.00013 -0.00030 0.00065 0.00035 2.06950 R22 2.06503 -0.00001 0.00001 0.00001 0.00001 2.06504 R23 2.05956 0.00012 -0.00002 0.00021 0.00019 2.05974 R24 2.63359 -0.00027 -0.00015 -0.00024 -0.00039 2.63320 R25 2.63724 -0.00010 0.00048 -0.00073 -0.00025 2.63699 R26 2.06079 -0.00009 -0.00006 -0.00008 -0.00014 2.06065 R27 2.06423 0.00007 -0.00010 0.00025 0.00015 2.06438 R28 2.06364 0.00001 -0.00008 0.00012 0.00004 2.06368 R29 2.61526 -0.00005 -0.00013 0.00006 -0.00007 2.61519 R30 2.63050 0.00002 -0.00016 0.00018 0.00002 2.63052 R31 2.04774 0.00001 -0.00006 0.00012 0.00005 2.04780 R32 2.58575 -0.00005 -0.00021 0.00019 -0.00002 2.58573 R33 2.78732 0.00002 0.00028 -0.00032 -0.00004 2.78728 R34 2.62030 0.00008 0.00026 -0.00019 0.00007 2.62037 R35 2.04594 -0.00002 0.00011 -0.00017 -0.00006 2.04588 R36 2.61805 0.00002 0.00029 -0.00029 0.00000 2.61806 R37 2.04693 -0.00001 0.00014 -0.00019 -0.00005 2.04688 R38 2.04303 0.00006 0.00010 -0.00003 0.00007 2.04310 R39 2.04068 -0.00002 0.00017 -0.00025 -0.00008 2.04060 R40 2.64805 -0.00016 0.00020 -0.00050 -0.00030 2.64775 R41 2.64690 -0.00008 0.00080 -0.00108 -0.00028 2.64662 R42 2.04164 0.00006 0.00016 -0.00013 0.00003 2.04167 R43 2.61894 -0.00006 -0.00020 0.00016 -0.00004 2.61890 R44 2.04940 0.00008 -0.00003 0.00019 0.00016 2.04956 R45 2.62076 0.00002 -0.00036 0.00044 0.00008 2.62085 R46 2.04770 0.00004 -0.00023 0.00035 0.00012 2.04782 R47 2.64575 -0.00006 0.00047 -0.00068 -0.00021 2.64554 R48 2.04861 0.00002 0.00006 -0.00003 0.00003 2.04864 R49 2.64402 -0.00010 0.00024 -0.00043 -0.00019 2.64383 R50 2.04876 0.00002 0.00013 -0.00010 0.00002 2.04878 R51 2.71757 0.00010 -0.00035 0.00058 0.00023 2.71780 A1 1.56064 -0.00002 0.00029 -0.00044 -0.00015 1.56049 A2 1.87581 0.00038 0.00144 -0.00078 0.00066 1.87647 A3 2.09673 0.00068 0.00055 0.00013 0.00068 2.09741 A4 1.91351 -0.00043 -0.00018 -0.00040 -0.00057 1.91293 A5 2.26426 -0.00025 -0.00016 0.00013 -0.00003 2.26423 A6 1.95012 0.00020 0.00038 -0.00001 0.00037 1.95049 A7 1.79184 0.00048 0.00149 -0.00088 0.00061 1.79245 A8 1.79026 0.00053 0.00203 -0.00146 0.00057 1.79083 A9 1.87033 -0.00010 0.00128 -0.00067 0.00062 1.87094 A10 1.90073 0.00020 0.00148 -0.00056 0.00092 1.90165 A11 1.92924 0.00018 0.00010 0.00044 0.00054 1.92978 A12 1.92125 0.00018 -0.00072 0.00106 0.00034 1.92159 A13 1.91188 -0.00006 -0.00032 -0.00104 -0.00136 1.91052 A14 1.92952 -0.00040 -0.00173 0.00073 -0.00100 1.92853 A15 1.94050 -0.00016 0.00050 -0.00115 -0.00065 1.93985 A16 1.94783 0.00021 0.00065 -0.00007 0.00058 1.94841 A17 1.85825 -0.00000 -0.00049 0.00038 -0.00011 1.85814 A18 1.92055 -0.00002 0.00034 -0.00037 -0.00003 1.92052 A19 1.91221 0.00004 -0.00048 0.00052 0.00004 1.91225 A20 1.88239 -0.00006 -0.00061 0.00080 0.00019 1.88259 A21 1.92736 0.00039 0.00019 0.00056 0.00075 1.92811 A22 1.89840 0.00010 0.00042 0.00053 0.00096 1.89936 A23 1.87881 -0.00030 -0.00065 -0.00022 -0.00087 1.87794 A24 1.89359 -0.00011 0.00089 -0.00118 -0.00030 1.89329 A25 1.95356 -0.00016 -0.00079 0.00013 -0.00066 1.95291 A26 1.91147 0.00010 -0.00004 0.00021 0.00017 1.91164 A27 2.13363 -0.00045 -0.00051 -0.00017 -0.00068 2.13295 A28 2.11456 0.00030 0.00048 -0.00006 0.00042 2.11497 A29 2.03499 0.00015 0.00003 0.00023 0.00026 2.03526 A30 1.91759 -0.00017 0.00012 -0.00101 -0.00090 1.91670 A31 1.92902 -0.00001 0.00022 -0.00031 -0.00009 1.92893 A32 1.91875 0.00004 -0.00017 0.00041 0.00024 1.91899 A33 1.90306 0.00008 -0.00001 0.00032 0.00031 1.90337 A34 1.89919 0.00006 0.00003 0.00017 0.00020 1.89939 A35 1.89578 0.00001 -0.00020 0.00045 0.00025 1.89604 A36 1.98899 -0.00006 -0.00053 0.00047 -0.00006 1.98893 A37 2.11332 0.00013 0.00019 0.00020 0.00039 2.11371 A38 2.18087 -0.00007 0.00033 -0.00066 -0.00033 2.18055 A39 2.07513 -0.00025 -0.00026 -0.00025 -0.00051 2.07462 A40 2.04783 0.00027 0.00012 0.00047 0.00059 2.04843 A41 2.16019 -0.00002 0.00013 -0.00021 -0.00008 2.16011 A42 2.12757 -0.00009 -0.00010 -0.00011 -0.00021 2.12736 A43 2.06300 -0.00005 -0.00010 -0.00037 -0.00047 2.06253 A44 2.09258 0.00014 0.00020 0.00048 0.00068 2.09326 A45 2.00349 -0.00005 -0.00011 -0.00002 -0.00012 2.00337 A46 2.07590 -0.00007 0.00061 -0.00102 -0.00040 2.07550 A47 2.20376 0.00012 -0.00050 0.00103 0.00053 2.20429 A48 2.04220 0.00002 -0.00006 0.00017 0.00011 2.04231 A49 2.11476 0.00001 0.00004 0.00005 0.00009 2.11484 A50 2.12623 -0.00004 0.00003 -0.00023 -0.00020 2.12603 A51 2.06707 0.00003 0.00002 0.00017 0.00018 2.06725 A52 2.12477 0.00003 0.00008 0.00008 0.00016 2.12493 A53 2.09135 -0.00006 -0.00010 -0.00024 -0.00034 2.09101 A54 1.92605 -0.00004 -0.00114 0.00122 0.00007 1.92612 A55 2.13917 -0.00000 0.00004 -0.00002 0.00001 2.13919 A56 2.21793 0.00004 0.00110 -0.00118 -0.00007 2.21786 A57 1.92150 -0.00007 -0.00003 0.00000 -0.00003 1.92148 A58 2.10979 0.00010 0.00028 0.00001 0.00029 2.11008 A59 2.25185 -0.00003 -0.00025 -0.00002 -0.00027 2.25158 A60 2.06679 0.00002 0.00008 -0.00003 0.00006 2.06685 A61 2.08204 0.00007 -0.00007 0.00027 0.00020 2.08224 A62 2.13435 -0.00008 -0.00002 -0.00025 -0.00026 2.13409 A63 2.11820 0.00009 -0.00077 0.00122 0.00045 2.11865 A64 2.08495 -0.00008 0.00050 -0.00090 -0.00040 2.08455 A65 2.08003 -0.00000 0.00027 -0.00032 -0.00005 2.07999 A66 2.00290 -0.00054 -0.00218 0.00154 -0.00064 2.00226 A67 2.12397 0.00028 0.00092 -0.00051 0.00040 2.12437 A68 2.15630 0.00026 0.00127 -0.00103 0.00024 2.15654 A69 2.10622 0.00002 -0.00019 0.00025 0.00006 2.10628 A70 2.09976 -0.00006 0.00011 -0.00037 -0.00026 2.09950 A71 2.07713 0.00004 0.00008 0.00012 0.00020 2.07732 A72 2.10553 -0.00007 -0.00003 -0.00019 -0.00023 2.10531 A73 2.07677 -0.00008 0.00024 -0.00075 -0.00051 2.07626 A74 2.10088 0.00014 -0.00021 0.00095 0.00074 2.10161 A75 2.08679 0.00009 -0.00021 0.00050 0.00029 2.08708 A76 2.10284 0.00003 -0.00018 0.00049 0.00030 2.10314 A77 2.09353 -0.00012 0.00040 -0.00099 -0.00059 2.09294 A78 2.08732 0.00013 -0.00038 0.00089 0.00051 2.08783 A79 2.10325 -0.00001 0.00004 0.00002 0.00007 2.10332 A80 2.09262 -0.00012 0.00033 -0.00091 -0.00058 2.09203 A81 2.10044 -0.00016 0.00054 -0.00114 -0.00059 2.09985 A82 2.09079 0.00005 -0.00027 0.00048 0.00020 2.09100 A83 2.09195 0.00011 -0.00027 0.00066 0.00039 2.09233 A84 3.14132 0.00000 0.00014 -0.00058 -0.00043 3.14089 A85 3.14170 -0.00001 -0.00027 0.00009 -0.00018 3.14152 D1 0.00645 0.00000 0.00012 -0.00063 -0.00052 0.00593 D2 -3.13711 0.00001 -0.00150 0.00234 0.00084 -3.13627 D3 -0.00707 0.00002 0.00033 0.00059 0.00093 -0.00614 D4 3.12563 0.00000 0.00075 -0.00058 0.00017 3.12581 D5 -2.89093 -0.00004 0.00197 -0.00153 0.00044 -2.89049 D6 -0.81312 0.00023 0.00265 -0.00095 0.00170 -0.81142 D7 1.30989 -0.00002 0.00152 -0.00012 0.00141 1.31130 D8 3.02899 -0.00006 0.00082 -0.00162 -0.00080 3.02819 D9 0.01540 -0.00006 -0.00074 -0.00065 -0.00139 0.01401 D10 -1.02133 -0.00013 -0.00435 0.00319 -0.00117 -1.02250 D11 1.05482 0.00003 -0.00290 0.00240 -0.00050 1.05432 D12 3.12449 0.00003 -0.00308 0.00282 -0.00026 3.12423 D13 1.96327 -0.00011 -0.00242 0.00196 -0.00046 1.96281 D14 -2.24376 0.00005 -0.00096 0.00117 0.00021 -2.24355 D15 -0.17409 0.00005 -0.00115 0.00159 0.00044 -0.17365 D16 -0.02139 0.00008 0.00076 0.00079 0.00155 -0.01984 D17 3.12799 0.00004 0.00127 -0.00136 -0.00010 3.12789 D18 -3.01893 -0.00002 -0.00107 0.00188 0.00081 -3.01811 D19 0.13045 -0.00006 -0.00056 -0.00027 -0.00083 0.12962 D20 -0.00384 -0.00003 -0.00053 0.00048 -0.00005 -0.00389 D21 3.13981 -0.00004 0.00115 -0.00263 -0.00147 3.13834 D22 -0.00187 0.00004 0.00081 -0.00000 0.00081 -0.00106 D23 -3.13461 0.00001 -0.00017 0.00029 0.00012 -3.13449 D24 -0.00490 0.00004 0.00055 0.00029 0.00084 -0.00406 D25 3.13181 0.00002 0.00044 -0.00022 0.00022 3.13203 D26 0.01695 -0.00004 -0.00037 -0.00057 -0.00094 0.01601 D27 -3.13287 0.00000 -0.00091 0.00171 0.00080 -3.13207 D28 -0.00736 0.00000 -0.00013 0.00017 0.00004 -0.00732 D29 3.13922 0.00002 -0.00002 0.00069 0.00067 3.13989 D30 -0.91777 0.00001 -0.00338 -0.00266 -0.00605 -0.92382 D31 1.23384 0.00002 -0.00211 -0.00404 -0.00615 1.22769 D32 -2.99953 0.00006 -0.00278 -0.00288 -0.00567 -3.00519 D33 -2.98230 -0.00028 -0.00551 -0.00219 -0.00770 -2.98999 D34 -0.83068 -0.00027 -0.00424 -0.00356 -0.00780 -0.83848 D35 1.21914 -0.00023 -0.00491 -0.00241 -0.00732 1.21182 D36 1.17573 0.00013 -0.00269 -0.00311 -0.00579 1.16993 D37 -2.95584 0.00014 -0.00141 -0.00448 -0.00589 -2.96174 D38 -0.90603 0.00018 -0.00209 -0.00333 -0.00541 -0.91144 D39 1.28088 0.00030 0.00977 0.00135 0.01112 1.29199 D40 -0.79820 0.00001 0.00859 0.00109 0.00968 -0.78851 D41 -2.90939 0.00007 0.00856 0.00154 0.01009 -2.89930 D42 -2.95660 0.00040 0.01178 0.00082 0.01260 -2.94400 D43 1.24751 0.00011 0.01060 0.00057 0.01117 1.25868 D44 -0.86368 0.00017 0.01057 0.00101 0.01158 -0.85211 D45 -0.84197 0.00019 0.00978 0.00070 0.01047 -0.83149 D46 -2.92104 -0.00009 0.00860 0.00044 0.00904 -2.91200 D47 1.25095 -0.00004 0.00857 0.00088 0.00945 1.26040 D48 -3.04529 0.00001 0.00407 0.00036 0.00443 -3.04085 D49 0.09742 -0.00001 0.00193 0.00317 0.00510 0.10252 D50 1.18083 0.00006 0.00264 0.00155 0.00418 1.18501 D51 -1.95965 0.00004 0.00049 0.00436 0.00485 -1.95479 D52 -0.93936 0.00012 0.00486 0.00043 0.00529 -0.93407 D53 2.20335 0.00010 0.00271 0.00325 0.00596 2.20931 D54 1.10609 0.00008 0.00272 -0.00075 0.00197 1.10806 D55 -0.99483 0.00010 0.00251 -0.00029 0.00222 -0.99261 D56 -3.08745 0.00007 0.00272 -0.00091 0.00181 -3.08564 D57 -1.06107 -0.00006 0.00129 0.00042 0.00171 -1.05936 D58 3.12120 -0.00004 0.00108 0.00088 0.00196 3.12316 D59 1.02858 -0.00007 0.00130 0.00026 0.00155 1.03013 D60 -3.12789 0.00000 0.00212 -0.00065 0.00147 -3.12642 D61 1.05438 0.00002 0.00192 -0.00019 0.00172 1.05610 D62 -1.03824 -0.00001 0.00213 -0.00081 0.00131 -1.03693 D63 1.86449 0.00004 0.00092 -0.00121 -0.00030 1.86419 D64 -1.27930 0.00006 -0.00088 0.00210 0.00122 -1.27808 D65 -2.25579 -0.00003 0.00226 -0.00301 -0.00075 -2.25654 D66 0.88361 -0.00002 0.00047 0.00030 0.00077 0.88437 D67 -0.17071 -0.00003 0.00151 -0.00212 -0.00061 -0.17132 D68 2.96869 -0.00002 -0.00029 0.00120 0.00091 2.96960 D69 0.00753 0.00000 0.00010 0.00005 0.00015 0.00767 D70 3.14025 0.00000 -0.00073 0.00121 0.00048 3.14072 D71 -3.13513 0.00002 0.00215 -0.00265 -0.00049 -3.13563 D72 -0.00242 0.00002 0.00132 -0.00148 -0.00016 -0.00258 D73 3.14093 -0.00001 0.00045 -0.00105 -0.00060 3.14033 D74 0.00828 0.00001 0.00033 -0.00076 -0.00044 0.00784 D75 0.00040 -0.00003 -0.00158 0.00162 0.00003 0.00043 D76 -3.13226 -0.00001 -0.00170 0.00190 0.00020 -3.13206 D77 3.13563 -0.00001 -0.00105 0.00149 0.00044 3.13607 D78 -0.00413 -0.00000 -0.00077 0.00119 0.00042 -0.00371 D79 0.00278 -0.00000 -0.00023 0.00035 0.00012 0.00290 D80 -3.13698 0.00000 0.00005 0.00005 0.00009 -3.13688 D81 0.00109 0.00002 0.00077 -0.00064 0.00013 0.00121 D82 -3.13969 0.00000 0.00041 -0.00058 -0.00016 -3.13986 D83 3.13359 -0.00000 0.00089 -0.00094 -0.00004 3.13355 D84 -0.00718 -0.00001 0.00054 -0.00087 -0.00034 -0.00752 D85 0.00665 -0.00004 -0.00071 -0.00047 -0.00118 0.00547 D86 -3.12512 -0.00002 -0.00118 0.00083 -0.00036 -3.12548 D87 3.13863 -0.00001 0.00036 -0.00080 -0.00044 3.13819 D88 0.00686 0.00001 -0.00011 0.00050 0.00039 0.00725 D89 -2.95236 0.00001 0.00078 -0.00063 0.00015 -2.95221 D90 0.18887 0.00002 0.00123 -0.00093 0.00030 0.18917 D91 0.19920 -0.00003 -0.00033 -0.00029 -0.00063 0.19857 D92 -2.94275 -0.00002 0.00012 -0.00059 -0.00048 -2.94322 D93 3.14054 0.00001 0.00043 -0.00031 0.00012 3.14066 D94 -0.00114 -0.00001 -0.00067 0.00073 0.00006 -0.00108 D95 -0.00290 0.00001 0.00014 0.00000 0.00014 -0.00276 D96 3.13861 -0.00001 -0.00095 0.00103 0.00008 3.13869 D97 3.14080 -0.00002 -0.00070 0.00046 -0.00024 3.14056 D98 -0.00070 0.00000 0.00041 -0.00058 -0.00018 -0.00088 D99 -0.00159 -0.00001 -0.00035 0.00039 0.00005 -0.00154 D100 3.14009 0.00001 0.00076 -0.00065 0.00011 3.14020 D101 -3.13350 0.00001 0.00024 0.00002 0.00026 -3.13324 D102 0.02158 0.00001 -0.00000 0.00049 0.00049 0.02207 D103 0.00845 0.00000 -0.00021 0.00032 0.00011 0.00856 D104 -3.11965 0.00001 -0.00045 0.00079 0.00034 -3.11931 D105 3.13523 -0.00001 -0.00018 -0.00011 -0.00029 3.13494 D106 -0.00363 -0.00001 -0.00002 -0.00039 -0.00042 -0.00404 D107 -0.00672 -0.00000 0.00026 -0.00040 -0.00014 -0.00686 D108 3.13762 -0.00000 0.00042 -0.00068 -0.00027 3.13735 D109 -0.00462 0.00000 0.00006 -0.00004 0.00001 -0.00461 D110 -3.13931 -0.00000 -0.00011 0.00014 0.00003 -3.13928 D111 3.12365 -0.00000 0.00030 -0.00051 -0.00021 3.12343 D112 -0.01104 -0.00000 0.00013 -0.00033 -0.00019 -0.01123 D113 0.00120 0.00000 -0.00016 0.00021 0.00005 0.00125 D114 -3.13886 0.00000 0.00009 -0.00008 0.00001 -3.13885 D115 3.14002 0.00000 -0.00032 0.00050 0.00017 3.14019 D116 -0.00005 0.00000 -0.00006 0.00020 0.00014 0.00009 D117 -0.00101 -0.00000 0.00005 -0.00015 -0.00011 -0.00112 D118 -3.13919 -0.00000 -0.00021 0.00010 -0.00010 -3.13929 D119 3.13371 -0.00000 0.00020 -0.00033 -0.00012 3.13359 D120 -0.00447 -0.00000 -0.00005 -0.00007 -0.00012 -0.00459 D121 0.00272 0.00000 0.00001 0.00007 0.00008 0.00279 D122 3.14089 0.00000 0.00026 -0.00019 0.00007 3.14096 D123 -3.14040 0.00000 -0.00025 0.00036 0.00011 -3.14028 D124 -0.00222 0.00000 0.00000 0.00010 0.00011 -0.00211 Item Value Threshold Converged? Maximum Force 0.000684 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.074543 0.000006 NO RMS Displacement 0.012988 0.000004 NO Predicted change in Energy=-1.303776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754621 -1.559798 2.613708 2 9 0 -3.554904 -0.914149 1.744196 3 9 0 -6.940386 -0.982024 -1.485017 4 8 0 -0.782240 0.297875 -1.225614 5 7 0 -2.195756 2.004051 0.780157 6 7 0 1.566913 -1.040542 0.240517 7 7 0 -1.985402 2.741094 -0.329710 8 7 0 -3.820612 3.467850 0.760015 9 7 0 8.688507 0.795669 -1.729195 10 6 0 -1.505053 -0.183381 -0.118860 11 6 0 -0.868960 -1.542609 0.290058 12 6 0 -1.381741 0.832295 1.042373 13 6 0 -2.975716 -0.398891 -0.489022 14 6 0 -0.783946 -2.494368 -0.905631 15 6 0 0.496818 -1.355985 0.899716 16 6 0 -3.934428 -0.758687 0.455999 17 6 0 -3.420215 -0.244070 -1.802679 18 6 0 2.666165 -0.936322 1.069050 19 6 0 -5.270642 -0.960491 0.157706 20 6 0 -4.752719 -0.437636 -2.155758 21 6 0 -3.298600 2.440190 1.407869 22 6 0 2.412867 -1.179909 2.391461 23 6 0 -5.653177 -0.792537 -1.164497 24 6 0 3.969920 -0.574105 0.482069 25 6 0 -2.983565 3.607416 -0.296804 26 6 0 5.155668 -0.670909 1.222201 27 6 0 4.026972 -0.123828 -0.842876 28 6 0 6.371606 -0.317283 0.659119 29 6 0 5.238619 0.230802 -1.416998 30 6 0 6.414410 0.135917 -0.664761 31 6 0 7.674013 0.501478 -1.254835 32 1 0 -1.522692 -1.973321 1.055851 33 1 0 -0.336386 1.140145 1.123697 34 1 0 -1.711302 0.407559 1.990541 35 1 0 -0.121571 -2.076518 -1.664406 36 1 0 -1.773141 -2.649962 -1.342290 37 1 0 -0.387950 -3.460428 -0.585478 38 1 0 -1.015339 1.235625 -1.342384 39 1 0 -2.693966 0.026674 -2.560011 40 1 0 -5.981202 -1.235397 0.926875 41 1 0 -5.094996 -0.318392 -3.176478 42 1 0 -3.667990 1.987404 2.317507 43 1 0 3.091965 -1.149050 3.230464 44 1 0 -3.104144 4.364242 -1.058349 45 1 0 5.135103 -1.036984 2.242925 46 1 0 3.108293 -0.054078 -1.413386 47 1 0 7.287554 -0.395363 1.233754 48 1 0 5.280325 0.581544 -2.442016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443526 0.000000 3 F 8.737649 4.679093 0.000000 4 O 4.533573 4.239862 6.295093 0.000000 5 N 4.976711 3.360439 6.046418 2.988675 0.000000 6 N 2.561539 5.339479 8.680728 3.075617 4.870157 7 N 5.888048 4.486115 6.304618 2.866978 1.348809 8 N 7.046005 4.499015 5.880012 4.819042 2.187070 9 N 9.346420 12.840913 15.731564 9.497181 11.234954 10 C 3.803627 2.864766 5.661013 1.406759 2.463769 11 C 2.834725 3.118296 6.350383 2.385825 3.818295 12 C 3.571449 2.874937 6.370086 2.405987 1.450651 13 C 4.988994 2.363940 4.129244 2.416482 2.827239 14 C 3.953019 4.146913 6.365896 2.810518 5.007081 15 C 1.745213 4.162309 7.819130 2.981320 4.307445 16 C 5.223473 1.351909 3.585137 3.725646 3.280363 17 C 6.218109 3.612128 3.610692 2.754200 3.636535 18 C 2.535486 6.257637 9.940381 4.322062 5.689246 19 C 6.534134 2.337275 2.342445 4.862387 4.316350 20 C 7.371421 4.107488 2.352050 4.143771 4.595594 21 C 5.820873 3.380888 5.774335 4.225732 1.341829 22 C 1.715659 6.008649 10.126677 5.047354 5.828662 23 C 7.478195 3.588597 1.339980 4.991869 4.853487 24 C 3.981660 7.637510 11.093719 5.124408 6.689641 25 C 7.010365 4.993663 6.175051 4.081860 2.085970 26 C 4.700599 8.729588 12.399207 6.495313 7.835448 27 C 4.971746 8.049993 11.019609 4.842814 6.773806 28 C 6.075753 10.003462 13.499938 7.423487 8.877101 29 C 6.289601 9.414357 12.239434 6.024274 7.952473 30 C 6.756998 10.309847 13.426586 7.220289 8.928195 31 C 8.190999 11.708405 14.691304 8.458754 10.188780 32 H 2.789995 2.392812 6.065484 3.303283 4.043329 33 H 3.271104 3.868333 7.410925 2.535245 2.078848 34 H 3.215526 2.281769 6.430690 3.349453 2.061192 35 H 4.397382 4.975684 6.908425 2.503351 5.189332 36 H 4.819539 3.964104 5.431649 3.112112 5.132565 37 H 3.892641 4.684070 7.063008 3.832764 5.915543 38 H 5.157306 4.538490 6.328072 0.973316 2.547359 39 H 6.416932 4.489160 4.495016 2.347096 3.913432 40 H 6.951400 2.580336 2.607960 5.832095 4.984491 41 H 8.323783 5.190360 2.589771 4.773417 5.427181 42 H 5.677135 2.959812 5.829689 4.871936 2.128661 43 H 2.451995 6.815060 11.086557 6.079448 6.626164 44 H 7.966701 5.993235 6.594040 4.685569 3.126624 45 H 4.427125 8.705174 12.637959 6.987672 8.070259 46 H 4.901474 7.423492 10.091688 3.910931 6.097578 47 H 6.777860 10.866857 14.497247 8.464670 9.792655 48 H 7.115313 9.890538 12.357442 6.189895 8.264242 6 7 8 9 10 6 N 0.000000 7 N 5.219662 0.000000 8 N 7.044211 2.254700 0.000000 9 N 7.613707 10.939633 13.031300 0.000000 10 C 3.209494 2.971152 4.411997 10.366310 0.000000 11 C 2.487570 4.469974 5.834193 10.044407 1.555419 12 C 3.584000 2.427042 3.601940 10.444751 1.547665 13 C 4.645366 3.296302 4.150377 11.790636 1.531769 14 C 2.992290 5.402337 6.895199 10.061310 2.545519 15 C 1.295821 4.945600 6.475268 8.868177 2.533769 16 C 5.512770 4.082219 4.238986 12.904635 2.561895 17 C 5.447978 3.624848 4.528363 12.153501 2.550838 18 C 1.380465 6.092372 7.846688 6.862840 4.401944 19 C 6.838525 4.973138 4.698465 14.195152 3.854874 20 C 6.785527 4.593126 4.962194 13.504427 3.841996 21 C 6.095197 2.198684 1.322232 12.499454 3.525739 22 C 2.315518 6.490286 7.944781 7.763143 4.758663 23 C 7.359705 5.161006 5.021249 14.440400 4.321037 24 C 2.459746 6.864065 8.781061 5.388046 5.521694 25 C 6.526797 1.322092 1.355357 12.091110 4.072813 26 C 3.738916 8.065053 9.895279 4.831412 6.811852 27 C 2.840069 6.679803 8.778040 4.833316 5.579520 28 C 4.876823 8.953828 10.872843 3.508666 7.916119 29 C 4.224346 7.724652 9.863444 3.509739 6.879958 30 C 5.069696 8.800913 10.857599 2.596114 7.944675 31 C 6.473837 9.958717 12.040988 1.157914 9.274412 32 H 3.328739 4.935543 5.913907 10.940401 2.141061 33 H 3.026211 2.719317 4.205985 9.471344 2.159039 34 H 3.988267 3.302133 3.915197 11.051836 2.200300 35 H 2.748264 5.335229 7.092301 9.266668 2.808328 36 H 4.031311 5.489431 6.785238 11.021259 2.766347 37 H 3.218633 6.409067 7.848220 10.089822 3.493521 38 H 3.788738 2.057418 4.156016 9.721513 1.936597 39 H 5.209318 3.583905 4.912596 11.438632 2.723391 40 H 7.581761 5.775630 5.178467 15.045940 4.715528 41 H 7.521860 5.209041 5.608535 13.903981 4.717515 42 H 6.394260 3.225974 2.154251 13.056763 3.914905 43 H 3.358176 7.320364 8.671944 7.726670 5.769148 44 H 7.260683 2.101692 2.150184 12.339018 4.911273 45 H 4.091654 8.461319 10.133972 5.635870 7.099179 46 H 2.466649 5.910421 8.070773 5.653370 4.793274 47 H 5.841961 9.913097 11.770310 3.487161 8.898564 48 H 4.859689 7.868690 10.070294 3.488505 7.212733 11 12 13 14 15 11 C 0.000000 12 C 2.543441 0.000000 13 C 2.520610 2.530168 0.000000 14 C 1.530603 3.901124 3.060792 0.000000 15 C 1.507270 2.887543 3.860455 2.489086 0.000000 16 C 3.168464 3.064519 1.393430 3.846059 4.493283 17 C 3.546076 3.661729 1.395437 3.580286 4.886966 18 C 3.670358 4.417495 5.877691 4.269677 2.216046 19 C 4.441980 4.372674 2.449559 4.859415 5.828429 20 C 4.720864 4.817080 2.436647 4.641565 6.143038 21 C 4.797431 2.528490 3.429699 6.002136 5.392064 22 C 3.913801 4.502005 6.159870 4.776843 2.434656 23 C 5.056388 5.074990 2.789268 5.164557 6.511596 24 C 4.938586 5.561670 7.015381 5.311531 3.584439 25 C 5.598100 3.472828 4.010924 6.514658 6.179003 26 C 6.158319 6.710415 8.313945 6.567471 4.719980 27 C 5.221746 5.807109 7.017016 5.363611 4.125146 28 C 7.352784 7.847471 9.417926 7.641339 5.970756 29 C 6.584949 7.087981 8.290534 6.630183 5.510875 30 C 7.535026 8.011194 9.406986 7.667643 6.300100 31 C 8.918933 9.348437 10.715123 8.979648 7.720388 32 H 1.095134 2.809187 2.641352 2.159780 2.117522 33 H 2.859328 1.092772 3.454788 4.186665 2.641034 34 H 2.721092 1.089969 2.897816 4.203449 3.029154 35 H 2.159532 4.168438 3.513133 1.090448 2.734282 36 H 2.169869 4.238624 2.691017 1.092423 3.442918 37 H 2.162398 4.697339 4.009844 1.092055 2.723471 38 H 3.225659 2.446220 2.691272 3.762597 3.745673 39 H 3.730441 3.917670 2.132952 3.569426 4.905360 40 H 5.160904 5.044178 3.425997 5.652837 6.479199 41 H 5.601335 5.736815 3.423484 5.336362 6.997166 42 H 4.940254 2.861324 3.748367 6.228372 5.525758 43 H 4.948718 5.359806 7.156401 5.825792 3.494281 44 H 6.457952 4.455823 4.798757 7.242042 7.037183 45 H 6.333887 6.885113 8.582313 6.860941 4.839387 46 H 4.575586 5.193921 6.163482 4.621942 3.723602 47 H 8.290685 8.757879 10.406857 8.609988 6.866475 48 H 7.056201 7.522431 8.540355 6.971161 6.148426 16 17 18 19 20 16 C 0.000000 17 C 2.372947 0.000000 18 C 6.631382 6.765357 0.000000 19 C 1.383897 2.789347 7.988995 0.000000 20 C 2.755712 1.392013 8.104808 2.427702 0.000000 21 C 3.397522 4.186605 6.862511 4.125105 4.805807 22 C 6.649180 7.245098 1.368308 8.004631 8.519025 23 C 2.362467 2.386255 8.615153 1.386638 1.385416 24 C 7.906546 7.742292 1.474965 9.254323 9.113790 25 C 4.531414 4.158397 7.377707 5.128653 4.790413 26 C 9.122753 9.103727 2.508291 10.484510 10.470967 27 C 8.091602 7.509745 2.483425 9.388653 8.882854 28 C 10.317482 10.096810 3.779093 11.670779 11.475566 29 C 9.414457 8.680418 3.762995 10.693150 10.040887 30 C 10.447722 9.907527 4.266748 11.765161 11.280816 31 C 11.801308 11.132738 5.704931 13.103309 12.494689 32 H 2.766158 3.842148 4.315329 3.984924 4.806853 33 H 4.122777 4.470987 3.651029 5.449100 5.722605 34 H 2.942319 4.211119 4.670908 4.230810 5.211177 35 H 4.557486 3.775981 4.067346 5.574813 4.937093 36 H 3.388499 2.951801 5.334657 4.163750 3.799211 37 H 4.578383 4.584885 4.293739 5.535584 5.536629 38 H 3.966427 2.860908 4.907732 5.018047 4.174851 39 H 3.354379 1.083647 6.544345 3.872950 2.148829 40 H 2.153662 3.871932 8.653705 1.082631 3.412949 41 H 3.838706 2.167426 8.868030 3.399989 1.083163 42 H 3.328245 4.692207 7.087196 3.990403 5.202648 43 H 7.564407 8.280098 2.213204 8.911263 9.542356 44 H 5.406203 4.678725 8.119007 5.875823 5.194241 45 H 9.248079 9.496794 2.735648 10.612894 10.838665 46 H 7.320588 6.542863 2.671389 8.573008 7.905298 47 H 11.254768 11.130998 4.655856 12.616875 12.508347 48 H 9.752251 8.762978 4.633069 10.975397 10.088738 21 22 23 24 25 21 C 0.000000 22 C 6.833259 0.000000 23 C 4.755168 8.823602 0.000000 24 C 7.923033 2.537162 9.765392 0.000000 25 C 2.089874 7.698489 5.219129 8.151240 0.000000 26 C 9.010441 3.024766 11.069880 1.401130 9.319794 27 C 8.081092 3.765844 9.708547 1.400530 7.960403 28 C 10.083510 4.406444 12.171559 2.421859 10.190009 29 C 9.259880 4.947661 10.942677 2.421556 8.958832 30 C 10.195491 5.204253 12.113563 2.791932 10.025400 31 C 11.456301 6.618323 13.390168 4.230132 11.142201 32 H 4.770414 4.231073 4.835814 5.697001 5.925239 33 H 3.247396 3.814219 6.102406 4.679167 3.887520 34 H 2.643976 4.437292 5.189689 5.959482 4.133967 35 H 6.319259 4.865937 5.700629 4.858487 6.509106 36 H 5.983314 5.798673 4.305382 6.373399 6.458557 37 H 6.874781 4.680545 5.930895 5.334936 7.534917 38 H 3.772022 5.615069 5.065039 5.608614 3.254619 39 H 4.683451 7.214753 3.372757 7.350004 4.245903 40 H 4.575767 8.521061 2.162768 9.982985 5.825466 41 H 5.643851 9.386807 2.141132 9.778704 5.306848 42 H 1.081160 6.856687 4.877847 8.262434 3.150794 43 H 7.552737 1.079840 9.793891 2.941945 8.483965 44 H 3.134010 8.548462 5.753365 8.763705 1.080405 45 H 9.160535 2.730030 11.316239 2.161602 9.691927 46 H 7.431630 4.028396 8.796057 2.146061 7.194722 47 H 10.960718 5.071329 13.167075 3.406417 11.129274 48 H 9.585100 5.889613 11.093314 3.406312 9.058130 26 27 28 29 30 26 C 0.000000 27 C 2.416152 0.000000 28 C 1.385864 2.791187 0.000000 29 C 2.790221 1.386891 2.427822 0.000000 30 C 2.407493 2.408123 1.399957 1.399053 0.000000 31 C 3.721862 3.723120 2.455576 2.455749 1.438200 32 H 6.806206 6.150167 8.075878 7.529175 8.390887 33 H 5.783794 4.950145 6.880195 6.193765 7.055516 34 H 6.993476 6.421714 8.223836 7.742349 8.552872 35 H 6.177175 4.658146 7.117235 5.840940 6.972318 36 H 7.648637 6.346028 8.705397 7.580842 8.675031 37 H 6.463808 5.539917 7.557776 6.780478 7.694939 38 H 6.949337 5.246191 7.809257 6.334606 7.541201 39 H 8.741196 6.938459 9.626303 8.017110 9.304108 40 H 11.155077 10.224048 12.389774 11.555426 12.572391 41 H 11.160141 9.417741 12.091102 10.496712 11.789043 42 H 9.280262 8.582410 10.433375 9.816306 10.675988 43 H 2.919008 4.303187 4.249670 5.301983 5.278500 44 H 9.938719 8.428643 10.707764 9.317491 10.422884 45 H 1.084579 3.403524 2.134327 3.874666 3.386290 46 H 3.393897 1.083659 3.874760 2.149293 3.395136 47 H 2.149650 3.875244 1.084095 3.408329 2.156153 48 H 3.874359 2.150742 3.408199 1.084168 2.154848 31 32 33 34 35 31 C 0.000000 32 H 9.800167 0.000000 33 H 8.380441 3.332506 0.000000 34 H 9.931033 2.564724 1.782833 0.000000 35 H 8.221006 3.061631 4.262228 4.696437 0.000000 36 H 9.959314 2.504326 4.744499 4.523276 1.777717 37 H 9.007773 2.488592 4.908076 4.832024 1.774894 38 H 8.720749 4.038102 2.559619 3.504061 3.445694 39 H 10.460588 4.294918 4.513060 4.670999 3.441329 40 H 13.937054 4.521004 6.127470 4.697099 6.462004 41 H 12.938797 5.780376 6.577477 6.218880 5.487469 42 H 11.983765 4.677758 3.639041 2.536029 6.704340 43 H 6.620975 5.167536 4.629522 5.199213 5.928471 44 H 11.451123 6.865533 4.776674 5.185661 7.123654 45 H 4.587728 6.827306 5.994143 7.001690 6.631779 46 H 4.602127 5.588081 4.441708 5.918473 3.819071 47 H 2.673340 8.952208 7.777812 9.066246 8.131466 48 H 2.673116 8.064952 6.676360 8.280137 6.070458 36 37 38 39 40 36 H 0.000000 37 H 1.774366 0.000000 38 H 3.958794 4.797857 0.000000 39 H 3.081420 4.623459 2.400410 0.000000 40 H 4.985768 6.206646 5.992936 4.955514 0.000000 41 H 4.453671 6.224303 4.735237 2.502807 4.296948 42 H 6.204009 6.990340 4.582197 5.346342 4.203718 43 H 6.843397 5.658064 6.592993 8.269760 9.361429 44 H 7.145016 8.296191 3.772536 4.608442 6.601101 45 H 7.948541 6.661611 7.473094 9.246291 11.195695 46 H 5.529201 4.950996 4.321194 5.915022 9.459982 47 H 9.685835 8.462717 8.845034 10.686510 13.298861 48 H 7.836033 7.205110 6.424360 7.994443 11.894230 41 42 43 44 45 41 H 0.000000 42 H 6.126737 0.000000 43 H 10.429057 7.507852 0.000000 44 H 5.511536 4.166976 9.337135 0.000000 45 H 11.599191 9.308434 2.272049 10.390228 0.000000 46 H 8.394778 8.000327 4.771224 7.631643 4.294493 47 H 13.144717 11.263926 4.707213 11.657399 2.462346 48 H 10.440144 10.232392 6.321464 9.301755 4.958769 46 47 48 46 H 0.000000 47 H 4.958835 0.000000 48 H 2.485924 4.300534 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892258 0.0618478 0.0598801 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3409802790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000069 0.000971 -0.000782 Rot= 1.000000 -0.000025 0.000034 0.000043 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1346 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2404 729. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912276 A.U. after 9 cycles NFock= 9 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 -0.000032574 -0.000025217 -0.000008109 2 9 0.000031965 0.000000338 0.000073385 3 9 0.000136211 0.000033915 0.000045013 4 8 -0.000052255 0.000151841 0.000000889 5 7 0.000084317 -0.000107383 0.000116406 6 7 -0.000069489 -0.000098506 0.000132555 7 7 -0.000138441 0.000025762 -0.000021875 8 7 0.000322763 -0.000206636 -0.000033074 9 7 -0.000056440 -0.000007019 0.000009247 10 6 0.000020714 0.000067691 -0.000039884 11 6 0.000013789 -0.000084538 0.000001243 12 6 -0.000047784 0.000053683 0.000072650 13 6 -0.000032016 0.000023097 -0.000003369 14 6 -0.000017521 -0.000103433 -0.000080035 15 6 -0.000022045 0.000109699 -0.000035461 16 6 -0.000071083 -0.000004396 -0.000062182 17 6 -0.000048849 0.000017088 -0.000052647 18 6 -0.000026142 0.000017328 0.000035531 19 6 0.000108754 0.000014749 0.000064397 20 6 0.000059498 -0.000013842 0.000035116 21 6 -0.000169369 -0.000100899 0.000176234 22 6 0.000069320 0.000028317 -0.000002341 23 6 -0.000207084 -0.000044356 -0.000113599 24 6 0.000081594 -0.000052105 0.000057466 25 6 -0.000025162 0.000259493 -0.000232600 26 6 0.000059017 0.000034394 -0.000034734 27 6 0.000021382 0.000070860 -0.000176295 28 6 -0.000111285 -0.000044775 0.000076171 29 6 -0.000050797 -0.000041572 0.000096929 30 6 0.000030044 0.000042120 -0.000113725 31 6 0.000053452 0.000006802 0.000015279 32 1 -0.000015002 0.000000334 0.000026975 33 1 0.000028620 -0.000020572 -0.000009771 34 1 0.000001445 -0.000003568 -0.000004197 35 1 0.000009786 0.000019094 0.000021210 36 1 0.000036232 -0.000026636 0.000003876 37 1 0.000002785 0.000006297 -0.000018698 38 1 -0.000033943 -0.000015750 -0.000052414 39 1 0.000036463 0.000027771 0.000028173 40 1 -0.000016735 -0.000002324 -0.000005777 41 1 -0.000020235 0.000001743 -0.000005846 42 1 -0.000003361 -0.000019428 0.000021879 43 1 0.000035742 -0.000005149 -0.000012549 44 1 0.000007431 0.000020039 -0.000023455 45 1 -0.000013264 -0.000013085 0.000027228 46 1 -0.000000868 -0.000007028 0.000027485 47 1 0.000021806 0.000000738 0.000002567 48 1 0.000008614 0.000015022 -0.000025268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322763 RMS 0.000073113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306367 RMS 0.000049443 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.21D-05 DEPred=-1.30D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 5.0454D-01 1.2092D-01 Trust test= 9.24D-01 RLast= 4.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00315 0.00382 0.00626 0.00684 0.00931 Eigenvalues --- 0.01008 0.01098 0.01268 0.01487 0.01527 Eigenvalues --- 0.01578 0.01609 0.01705 0.01734 0.01788 Eigenvalues --- 0.02000 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02179 0.02184 0.02186 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02352 0.02407 0.02495 Eigenvalues --- 0.02560 0.02582 0.02683 0.03949 0.04835 Eigenvalues --- 0.05019 0.05450 0.05586 0.05655 0.05722 Eigenvalues --- 0.06012 0.06552 0.07455 0.09140 0.12603 Eigenvalues --- 0.14290 0.15898 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16040 0.16155 0.16826 Eigenvalues --- 0.17262 0.18655 0.19852 0.21825 0.22238 Eigenvalues --- 0.22515 0.22551 0.23269 0.23552 0.23784 Eigenvalues --- 0.24053 0.24503 0.24599 0.24828 0.24987 Eigenvalues --- 0.25000 0.25000 0.25000 0.25153 0.26411 Eigenvalues --- 0.27787 0.28203 0.28923 0.29168 0.29660 Eigenvalues --- 0.30319 0.31845 0.32790 0.33376 0.34256 Eigenvalues --- 0.34456 0.34567 0.34595 0.34836 0.35240 Eigenvalues --- 0.35354 0.35470 0.35481 0.35490 0.35543 Eigenvalues --- 0.35616 0.35699 0.35840 0.35992 0.36058 Eigenvalues --- 0.36443 0.38837 0.39742 0.41879 0.42483 Eigenvalues --- 0.42950 0.43625 0.44604 0.45635 0.46295 Eigenvalues --- 0.46644 0.46969 0.47195 0.47473 0.47570 Eigenvalues --- 0.47901 0.48106 0.48299 0.49335 0.52175 Eigenvalues --- 0.52818 0.53473 0.54913 0.56652 0.60265 Eigenvalues --- 0.62017 0.65315 1.29282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.78081425D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57581 0.24029 0.14351 0.00562 -0.01860 RFO-DIIS coefs: 0.05336 Iteration 1 RMS(Cart)= 0.00492606 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29798 0.00003 0.00027 -0.00007 0.00021 3.29818 R2 3.24213 0.00009 0.00000 0.00031 0.00031 3.24244 R3 2.55474 0.00008 0.00008 0.00013 0.00021 2.55495 R4 2.53220 -0.00015 -0.00012 -0.00022 -0.00035 2.53185 R5 2.65839 0.00004 -0.00020 0.00016 -0.00004 2.65835 R6 1.83930 -0.00000 -0.00002 0.00003 0.00001 1.83931 R7 2.54888 0.00019 -0.00005 0.00031 0.00026 2.54914 R8 2.74133 -0.00014 -0.00019 -0.00009 -0.00028 2.74106 R9 2.53569 -0.00003 0.00014 -0.00006 0.00008 2.53577 R10 2.44875 -0.00010 -0.00008 -0.00018 -0.00025 2.44849 R11 2.60870 0.00001 0.00009 -0.00014 -0.00005 2.60865 R12 2.49839 -0.00005 -0.00002 -0.00001 -0.00003 2.49836 R13 2.49866 0.00001 -0.00013 -0.00002 -0.00015 2.49850 R14 2.56125 0.00003 0.00007 -0.00014 -0.00007 2.56119 R15 2.18814 -0.00006 0.00002 -0.00008 -0.00006 2.18808 R16 2.93932 0.00017 0.00012 0.00039 0.00051 2.93983 R17 2.92466 -0.00003 -0.00008 0.00005 -0.00003 2.92463 R18 2.89462 0.00001 0.00030 -0.00036 -0.00006 2.89457 R19 2.89242 0.00012 0.00012 0.00011 0.00023 2.89265 R20 2.84833 0.00004 -0.00006 0.00012 0.00006 2.84839 R21 2.06950 0.00003 -0.00010 0.00024 0.00013 2.06963 R22 2.06504 0.00002 0.00003 0.00002 0.00005 2.06509 R23 2.05974 -0.00000 -0.00005 0.00007 0.00002 2.05976 R24 2.63320 -0.00000 0.00009 -0.00018 -0.00009 2.63311 R25 2.63699 0.00001 0.00014 -0.00016 -0.00002 2.63697 R26 2.06065 -0.00000 0.00005 -0.00008 -0.00004 2.06061 R27 2.06438 -0.00003 -0.00007 0.00004 -0.00003 2.06435 R28 2.06368 -0.00001 -0.00002 0.00001 -0.00001 2.06368 R29 2.61519 -0.00005 -0.00002 -0.00007 -0.00010 2.61509 R30 2.63052 -0.00001 -0.00009 0.00005 -0.00004 2.63048 R31 2.04780 0.00001 -0.00002 0.00005 0.00003 2.04783 R32 2.58573 -0.00004 -0.00004 -0.00003 -0.00007 2.58566 R33 2.78728 0.00005 0.00002 0.00006 0.00008 2.78736 R34 2.62037 0.00007 0.00003 0.00009 0.00012 2.62048 R35 2.04588 0.00001 0.00002 -0.00002 0.00000 2.04588 R36 2.61806 0.00002 0.00005 -0.00001 0.00004 2.61810 R37 2.04688 0.00001 0.00003 -0.00002 0.00002 2.04690 R38 2.04310 0.00002 -0.00001 0.00007 0.00006 2.04315 R39 2.04060 0.00001 0.00003 -0.00002 0.00001 2.04061 R40 2.64775 -0.00002 0.00003 -0.00013 -0.00011 2.64764 R41 2.64662 0.00010 0.00014 -0.00004 0.00010 2.64672 R42 2.04167 0.00003 -0.00002 0.00008 0.00006 2.04173 R43 2.61890 -0.00007 -0.00002 -0.00009 -0.00011 2.61879 R44 2.04956 0.00003 -0.00002 0.00011 0.00010 2.04966 R45 2.62085 -0.00005 -0.00008 0.00001 -0.00007 2.62077 R46 2.04782 -0.00001 -0.00003 0.00003 0.00000 2.04782 R47 2.64554 0.00007 0.00008 -0.00002 0.00005 2.64559 R48 2.04864 0.00002 0.00001 0.00004 0.00005 2.04869 R49 2.64383 -0.00000 0.00006 -0.00010 -0.00004 2.64378 R50 2.04878 0.00003 0.00002 0.00004 0.00006 2.04884 R51 2.71780 -0.00001 -0.00008 0.00010 0.00002 2.71783 A1 1.56049 0.00003 -0.00006 0.00008 0.00002 1.56051 A2 1.87647 0.00004 0.00000 0.00034 0.00034 1.87681 A3 2.09741 -0.00004 -0.00022 0.00019 -0.00002 2.09739 A4 1.91293 0.00001 0.00008 -0.00016 -0.00009 1.91285 A5 2.26423 0.00002 0.00013 -0.00005 0.00007 2.26430 A6 1.95049 0.00010 0.00003 0.00031 0.00034 1.95083 A7 1.79245 0.00012 -0.00017 0.00065 0.00047 1.79292 A8 1.79083 0.00031 -0.00012 0.00100 0.00089 1.79172 A9 1.87094 0.00012 -0.00021 0.00103 0.00082 1.87177 A10 1.90165 -0.00002 -0.00020 0.00024 0.00004 1.90170 A11 1.92978 -0.00007 -0.00008 -0.00006 -0.00014 1.92964 A12 1.92159 -0.00011 -0.00021 -0.00016 -0.00037 1.92122 A13 1.91052 0.00002 0.00048 -0.00069 -0.00021 1.91031 A14 1.92853 0.00006 0.00019 -0.00031 -0.00012 1.92841 A15 1.93985 0.00010 0.00016 0.00017 0.00033 1.94018 A16 1.94841 -0.00005 -0.00034 0.00026 -0.00008 1.94833 A17 1.85814 -0.00003 0.00002 -0.00029 -0.00026 1.85787 A18 1.92052 -0.00002 -0.00010 0.00009 -0.00001 1.92051 A19 1.91225 -0.00000 0.00031 -0.00005 0.00026 1.91251 A20 1.88259 0.00000 -0.00005 -0.00021 -0.00026 1.88233 A21 1.92811 -0.00009 -0.00020 0.00010 -0.00010 1.92801 A22 1.89936 0.00003 -0.00013 0.00031 0.00018 1.89954 A23 1.87794 0.00005 0.00025 -0.00012 0.00013 1.87807 A24 1.89329 -0.00001 0.00001 -0.00034 -0.00032 1.89297 A25 1.95291 0.00003 0.00006 -0.00002 0.00004 1.95294 A26 1.91164 -0.00001 -0.00000 0.00009 0.00009 1.91172 A27 2.13295 -0.00002 0.00040 -0.00045 -0.00005 2.13291 A28 2.11497 -0.00001 -0.00026 0.00023 -0.00003 2.11494 A29 2.03526 0.00003 -0.00014 0.00022 0.00008 2.03533 A30 1.91670 -0.00005 -0.00001 -0.00049 -0.00050 1.91619 A31 1.92893 0.00005 0.00010 0.00012 0.00022 1.92915 A32 1.91899 0.00001 -0.00004 0.00013 0.00009 1.91908 A33 1.90337 0.00001 0.00001 0.00017 0.00018 1.90355 A34 1.89939 0.00001 -0.00003 0.00003 -0.00000 1.89939 A35 1.89604 -0.00002 -0.00004 0.00005 0.00001 1.89605 A36 1.98893 -0.00007 -0.00003 -0.00018 -0.00021 1.98871 A37 2.11371 0.00007 -0.00002 0.00031 0.00029 2.11400 A38 2.18055 0.00000 0.00005 -0.00012 -0.00008 2.18047 A39 2.07462 -0.00001 0.00023 -0.00031 -0.00008 2.07454 A40 2.04843 0.00002 -0.00029 0.00041 0.00012 2.04854 A41 2.16011 -0.00001 0.00006 -0.00010 -0.00003 2.16007 A42 2.12736 -0.00001 0.00007 -0.00014 -0.00007 2.12729 A43 2.06253 -0.00004 -0.00013 -0.00024 -0.00037 2.06216 A44 2.09326 0.00005 0.00006 0.00038 0.00044 2.09370 A45 2.00337 -0.00001 -0.00002 -0.00006 -0.00008 2.00329 A46 2.07550 0.00002 0.00003 -0.00011 -0.00008 2.07542 A47 2.20429 -0.00000 -0.00001 0.00017 0.00016 2.20444 A48 2.04231 0.00001 0.00005 0.00005 0.00009 2.04240 A49 2.11484 0.00001 0.00002 0.00006 0.00008 2.11492 A50 2.12603 -0.00002 -0.00006 -0.00011 -0.00017 2.12587 A51 2.06725 0.00001 0.00004 0.00006 0.00010 2.06735 A52 2.12493 0.00001 0.00005 0.00007 0.00012 2.12505 A53 2.09101 -0.00002 -0.00010 -0.00012 -0.00022 2.09079 A54 1.92612 -0.00019 0.00001 -0.00048 -0.00048 1.92564 A55 2.13919 0.00009 -0.00009 0.00027 0.00019 2.13937 A56 2.21786 0.00010 0.00007 0.00021 0.00028 2.21815 A57 1.92148 -0.00004 0.00007 -0.00014 -0.00007 1.92140 A58 2.11008 0.00006 0.00004 0.00024 0.00028 2.11036 A59 2.25158 -0.00001 -0.00011 -0.00010 -0.00020 2.25138 A60 2.06685 0.00000 0.00006 -0.00002 0.00004 2.06690 A61 2.08224 0.00002 0.00002 0.00010 0.00012 2.08236 A62 2.13409 -0.00002 -0.00008 -0.00008 -0.00016 2.13392 A63 2.11865 -0.00003 -0.00009 0.00013 0.00004 2.11870 A64 2.08455 0.00000 0.00001 -0.00012 -0.00011 2.08444 A65 2.07999 0.00002 0.00007 -0.00001 0.00007 2.08005 A66 2.00226 -0.00026 0.00019 -0.00100 -0.00081 2.00145 A67 2.12437 0.00011 -0.00011 0.00048 0.00037 2.12474 A68 2.15654 0.00014 -0.00008 0.00052 0.00044 2.15698 A69 2.10628 -0.00001 -0.00004 0.00001 -0.00003 2.10625 A70 2.09950 -0.00001 0.00001 -0.00012 -0.00011 2.09939 A71 2.07732 0.00002 0.00003 0.00011 0.00014 2.07747 A72 2.10531 -0.00003 -0.00003 -0.00012 -0.00016 2.10515 A73 2.07626 -0.00001 -0.00002 -0.00021 -0.00023 2.07603 A74 2.10161 0.00004 0.00006 0.00033 0.00039 2.10200 A75 2.08708 0.00002 -0.00004 0.00015 0.00011 2.08720 A76 2.10314 0.00000 0.00001 0.00011 0.00011 2.10326 A77 2.09294 -0.00002 0.00003 -0.00026 -0.00023 2.09271 A78 2.08783 0.00002 -0.00004 0.00024 0.00020 2.08803 A79 2.10332 -0.00000 0.00003 0.00001 0.00004 2.10336 A80 2.09203 -0.00002 0.00001 -0.00025 -0.00024 2.09180 A81 2.09985 -0.00001 0.00009 -0.00028 -0.00019 2.09966 A82 2.09100 -0.00001 -0.00007 0.00009 0.00003 2.09102 A83 2.09233 0.00002 -0.00002 0.00018 0.00016 2.09250 A84 3.14089 0.00003 0.00023 0.00108 0.00132 3.14220 A85 3.14152 -0.00000 -0.00002 -0.00006 -0.00008 3.14145 D1 0.00593 0.00001 0.00036 0.00014 0.00049 0.00642 D2 -3.13627 -0.00001 -0.00004 -0.00013 -0.00016 -3.13644 D3 -0.00614 -0.00001 -0.00050 0.00027 -0.00023 -0.00637 D4 3.12581 0.00000 -0.00010 0.00017 0.00006 3.12587 D5 -2.89049 0.00001 0.00188 -0.00234 -0.00045 -2.89094 D6 -0.81142 -0.00007 0.00140 -0.00181 -0.00041 -0.81183 D7 1.31130 -0.00005 0.00147 -0.00209 -0.00062 1.31068 D8 3.02819 0.00002 0.00057 -0.00021 0.00035 3.02854 D9 0.01401 0.00003 0.00068 -0.00007 0.00061 0.01461 D10 -1.02250 0.00003 -0.00016 0.00050 0.00034 -1.02217 D11 1.05432 -0.00001 -0.00034 0.00033 -0.00001 1.05431 D12 3.12423 0.00002 -0.00027 0.00054 0.00027 3.12449 D13 1.96281 0.00002 -0.00031 0.00032 0.00001 1.96282 D14 -2.24355 -0.00003 -0.00049 0.00015 -0.00033 -2.24389 D15 -0.17365 0.00000 -0.00042 0.00036 -0.00006 -0.17371 D16 -0.01984 -0.00003 -0.00078 0.00011 -0.00067 -0.02051 D17 3.12789 -0.00001 -0.00008 -0.00031 -0.00039 3.12750 D18 -3.01811 -0.00002 -0.00062 0.00025 -0.00037 -3.01848 D19 0.12962 0.00001 0.00008 -0.00017 -0.00009 0.12953 D20 -0.00389 -0.00001 -0.00010 -0.00051 -0.00061 -0.00450 D21 3.13834 0.00001 0.00031 -0.00023 0.00008 3.13842 D22 -0.00106 0.00001 -0.00031 0.00074 0.00043 -0.00063 D23 -3.13449 -0.00000 0.00004 0.00005 0.00009 -3.13440 D24 -0.00406 -0.00002 -0.00038 0.00002 -0.00036 -0.00442 D25 3.13203 -0.00001 -0.00015 -0.00009 -0.00024 3.13179 D26 0.01601 0.00002 0.00050 -0.00008 0.00042 0.01643 D27 -3.13207 -0.00000 -0.00024 0.00036 0.00012 -3.13195 D28 -0.00732 -0.00000 -0.00007 0.00004 -0.00003 -0.00735 D29 3.13989 -0.00001 -0.00030 0.00015 -0.00015 3.13974 D30 -0.92382 0.00002 0.00443 0.00025 0.00468 -0.91914 D31 1.22769 0.00003 0.00417 0.00068 0.00485 1.23254 D32 -3.00519 -0.00001 0.00395 0.00039 0.00434 -3.00085 D33 -2.98999 0.00004 0.00490 -0.00055 0.00435 -2.98564 D34 -0.83848 0.00005 0.00465 -0.00012 0.00452 -0.83396 D35 1.21182 0.00000 0.00442 -0.00041 0.00401 1.21583 D36 1.16993 0.00003 0.00449 0.00039 0.00487 1.17481 D37 -2.96174 0.00003 0.00423 0.00082 0.00505 -2.95669 D38 -0.91144 -0.00001 0.00401 0.00053 0.00453 -0.90690 D39 1.29199 -0.00007 -0.00084 -0.00041 -0.00125 1.29074 D40 -0.78851 -0.00005 -0.00058 -0.00063 -0.00121 -0.78972 D41 -2.89930 -0.00005 -0.00063 -0.00050 -0.00113 -2.90043 D42 -2.94400 0.00000 -0.00133 0.00089 -0.00044 -2.94444 D43 1.25868 0.00002 -0.00107 0.00067 -0.00040 1.25828 D44 -0.85211 0.00002 -0.00112 0.00080 -0.00032 -0.85243 D45 -0.83149 -0.00001 -0.00074 -0.00028 -0.00103 -0.83252 D46 -2.91200 0.00001 -0.00048 -0.00051 -0.00099 -2.91299 D47 1.26040 0.00000 -0.00053 -0.00038 -0.00091 1.25949 D48 -3.04085 0.00005 0.00004 -0.00010 -0.00007 -3.04092 D49 0.10252 0.00005 -0.00041 0.00053 0.00012 0.10264 D50 1.18501 -0.00007 0.00004 -0.00090 -0.00086 1.18415 D51 -1.95479 -0.00007 -0.00040 -0.00028 -0.00068 -1.95547 D52 -0.93407 0.00002 -0.00013 -0.00005 -0.00018 -0.93425 D53 2.20931 0.00002 -0.00058 0.00058 0.00000 2.20931 D54 1.10806 -0.00000 -0.00049 0.00047 -0.00002 1.10804 D55 -0.99261 -0.00001 -0.00056 0.00050 -0.00006 -0.99267 D56 -3.08564 -0.00002 -0.00056 0.00028 -0.00028 -3.08591 D57 -1.05936 0.00000 -0.00010 -0.00005 -0.00015 -1.05950 D58 3.12316 -0.00000 -0.00017 -0.00002 -0.00019 3.12297 D59 1.03013 -0.00001 -0.00017 -0.00024 -0.00040 1.02973 D60 -3.12642 0.00002 -0.00017 0.00019 0.00002 -3.12640 D61 1.05610 0.00001 -0.00024 0.00022 -0.00002 1.05608 D62 -1.03693 -0.00000 -0.00024 -0.00000 -0.00024 -1.03717 D63 1.86419 -0.00005 0.00019 -0.00139 -0.00121 1.86299 D64 -1.27808 -0.00008 -0.00025 -0.00169 -0.00194 -1.28002 D65 -2.25654 0.00003 0.00008 -0.00092 -0.00084 -2.25738 D66 0.88437 0.00000 -0.00036 -0.00122 -0.00158 0.88280 D67 -0.17132 0.00001 0.00037 -0.00106 -0.00069 -0.17200 D68 2.96960 -0.00001 -0.00007 -0.00136 -0.00142 2.96818 D69 0.00767 0.00001 0.00007 0.00016 0.00023 0.00790 D70 3.14072 0.00001 -0.00015 0.00046 0.00031 3.14103 D71 -3.13563 0.00001 0.00050 -0.00044 0.00005 -3.13558 D72 -0.00258 0.00001 0.00027 -0.00014 0.00013 -0.00245 D73 3.14033 -0.00001 0.00014 -0.00066 -0.00051 3.13982 D74 0.00784 -0.00001 0.00018 -0.00074 -0.00056 0.00728 D75 0.00043 -0.00001 -0.00028 -0.00006 -0.00034 0.00009 D76 -3.13206 -0.00001 -0.00024 -0.00015 -0.00038 -3.13245 D77 3.13607 -0.00000 -0.00031 0.00050 0.00019 3.13626 D78 -0.00371 -0.00000 -0.00022 0.00040 0.00017 -0.00354 D79 0.00290 0.00000 -0.00009 0.00020 0.00011 0.00301 D80 -3.13688 0.00000 -0.00000 0.00010 0.00010 -3.13679 D81 0.00121 0.00001 0.00012 0.00018 0.00030 0.00151 D82 -3.13986 0.00000 0.00013 -0.00015 -0.00002 -3.13988 D83 3.13355 0.00001 0.00007 0.00027 0.00034 3.13389 D84 -0.00752 0.00000 0.00009 -0.00007 0.00002 -0.00750 D85 0.00547 0.00000 0.00057 -0.00062 -0.00005 0.00541 D86 -3.12548 -0.00001 0.00013 -0.00051 -0.00038 -3.12586 D87 3.13819 0.00001 0.00019 0.00012 0.00031 3.13850 D88 0.00725 -0.00000 -0.00026 0.00024 -0.00002 0.00723 D89 -2.95221 -0.00000 -0.00003 -0.00016 -0.00019 -2.95240 D90 0.18917 0.00000 0.00003 0.00013 0.00016 0.18933 D91 0.19857 -0.00001 0.00037 -0.00094 -0.00056 0.19801 D92 -2.94322 -0.00000 0.00042 -0.00064 -0.00022 -2.94344 D93 3.14066 0.00001 -0.00003 0.00022 0.00019 3.14085 D94 -0.00108 -0.00001 -0.00009 -0.00007 -0.00016 -0.00124 D95 -0.00276 0.00001 -0.00012 0.00033 0.00021 -0.00255 D96 3.13869 -0.00001 -0.00018 0.00003 -0.00014 3.13854 D97 3.14056 -0.00001 0.00002 -0.00041 -0.00040 3.14017 D98 -0.00088 0.00000 0.00007 -0.00011 -0.00004 -0.00092 D99 -0.00154 -0.00000 0.00000 -0.00008 -0.00008 -0.00162 D100 3.14020 0.00001 0.00006 0.00022 0.00028 3.14047 D101 -3.13324 0.00001 0.00003 0.00024 0.00027 -3.13297 D102 0.02207 0.00000 0.00002 0.00030 0.00032 0.02239 D103 0.00856 -0.00000 -0.00002 -0.00006 -0.00008 0.00848 D104 -3.11931 -0.00000 -0.00003 0.00000 -0.00003 -3.11934 D105 3.13494 -0.00001 -0.00003 -0.00025 -0.00028 3.13466 D106 -0.00404 -0.00000 -0.00001 -0.00028 -0.00030 -0.00434 D107 -0.00686 0.00000 0.00002 0.00004 0.00006 -0.00680 D108 3.13735 0.00000 0.00004 0.00001 0.00004 3.13739 D109 -0.00461 0.00000 0.00001 0.00006 0.00007 -0.00454 D110 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13927 D111 3.12343 0.00000 0.00002 0.00000 0.00002 3.12346 D112 -0.01123 0.00000 0.00002 -0.00006 -0.00005 -0.01128 D113 0.00125 -0.00000 -0.00001 -0.00003 -0.00004 0.00121 D114 -3.13885 0.00000 0.00001 0.00003 0.00003 -3.13882 D115 3.14019 -0.00000 -0.00003 0.00001 -0.00002 3.14017 D116 0.00009 0.00000 -0.00001 0.00006 0.00005 0.00014 D117 -0.00112 -0.00000 -0.00000 -0.00005 -0.00005 -0.00117 D118 -3.13929 -0.00000 -0.00002 -0.00013 -0.00015 -3.13944 D119 3.13359 0.00000 0.00000 0.00002 0.00002 3.13361 D120 -0.00459 -0.00000 -0.00001 -0.00007 -0.00008 -0.00466 D121 0.00279 0.00000 0.00000 0.00003 0.00003 0.00282 D122 3.14096 0.00000 0.00002 0.00011 0.00013 3.14109 D123 -3.14028 -0.00000 -0.00002 -0.00002 -0.00004 -3.14032 D124 -0.00211 0.00000 -0.00000 0.00006 0.00006 -0.00205 Item Value Threshold Converged? Maximum Force 0.000306 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.022473 0.000006 NO RMS Displacement 0.004926 0.000004 NO Predicted change in Energy=-1.849125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751363 -1.560654 2.610953 2 9 0 -3.549584 -0.914507 1.745905 3 9 0 -6.944824 -0.982796 -1.473125 4 8 0 -0.786304 0.297356 -1.232402 5 7 0 -2.192437 2.003982 0.776838 6 7 0 1.566859 -1.041166 0.239104 7 7 0 -1.984189 2.740499 -0.333940 8 7 0 -3.815407 3.469325 0.759806 9 7 0 8.689506 0.797859 -1.723101 10 6 0 -1.505619 -0.183923 -0.123409 11 6 0 -0.868908 -1.543457 0.284562 12 6 0 -1.378838 0.831755 1.037425 13 6 0 -2.977396 -0.399235 -0.489107 14 6 0 -0.781301 -2.493922 -0.912127 15 6 0 0.495811 -1.356474 0.896556 16 6 0 -3.933169 -0.759087 0.458792 17 6 0 -3.425806 -0.244363 -1.801417 18 6 0 2.664975 -0.936517 1.069043 19 6 0 -5.270195 -0.961058 0.164512 20 6 0 -4.759278 -0.438350 -2.150506 21 6 0 -3.293575 2.441188 1.406886 22 6 0 2.409966 -1.180201 2.391069 23 6 0 -5.656808 -0.793369 -1.156604 24 6 0 3.969427 -0.574205 0.483565 25 6 0 -2.981050 3.608223 -0.299181 26 6 0 5.154226 -0.670325 1.225194 27 6 0 4.027867 -0.124118 -0.841442 28 6 0 6.370656 -0.316319 0.663562 29 6 0 5.240115 0.230877 -1.413977 30 6 0 6.415052 0.136694 -0.660360 31 6 0 7.675272 0.502812 -1.248798 32 1 0 -1.523372 -1.975374 1.049151 33 1 0 -0.332946 1.138574 1.116057 34 1 0 -1.706483 0.407378 1.986429 35 1 0 -0.118103 -2.074245 -1.669142 36 1 0 -1.769612 -2.650082 -1.350540 37 1 0 -0.384698 -3.459931 -0.592584 38 1 0 -1.019941 1.235005 -1.348968 39 1 0 -2.701587 0.026797 -2.560567 40 1 0 -5.978497 -1.235926 0.935775 41 1 0 -5.104797 -0.319092 -3.170141 42 1 0 -3.661556 1.988980 2.317418 43 1 0 3.088140 -1.149346 3.230824 44 1 0 -3.102589 4.365061 -1.060605 45 1 0 5.132406 -1.036243 2.246004 46 1 0 3.109713 -0.054960 -1.412868 47 1 0 7.286009 -0.393827 1.239268 48 1 0 5.283103 0.581524 -2.439010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434406 0.000000 3 F 8.731833 4.679153 0.000000 4 O 4.537400 4.239651 6.294769 0.000000 5 N 4.973587 3.361327 6.047178 2.987780 0.000000 6 N 2.561361 5.335211 8.682389 3.081289 4.867688 7 N 5.886898 4.487236 6.306232 2.865504 1.348946 8 N 7.041507 4.501226 5.882228 4.817234 2.186675 9 N 9.346696 12.835947 15.737392 9.501698 11.230366 10 C 3.803431 2.864591 5.660820 1.406737 2.463553 11 C 2.835078 3.117230 6.349847 2.386755 3.818166 12 C 3.568945 2.874632 6.369902 2.405991 1.450505 13 C 4.986272 2.363934 4.129082 2.416322 2.827407 14 C 3.953750 4.150070 6.370812 2.809597 5.007500 15 C 1.745324 4.157156 7.817805 2.985202 4.305076 16 C 5.217198 1.352019 3.585026 3.725449 3.281136 17 C 6.216942 3.612189 3.610616 2.753945 3.636434 18 C 2.535537 6.251350 9.940473 4.327865 5.685629 19 C 6.527154 2.337407 2.342373 4.862124 4.317291 20 C 7.368733 4.107567 2.351995 4.143513 4.595977 21 C 5.816016 3.382479 5.774924 4.224720 1.341869 22 C 1.715825 6.000255 10.123391 5.052608 5.824678 23 C 7.473143 3.588820 1.339796 4.991717 4.854404 24 C 3.981808 7.631830 11.095785 5.130413 6.685928 25 C 7.008358 4.996068 6.177953 4.080398 2.086460 26 C 4.700874 8.722791 12.400225 6.501237 7.831118 27 C 4.971735 8.045921 11.024351 4.848374 6.770512 28 C 6.075948 9.997022 13.502282 7.429222 8.872609 29 C 6.289558 9.410397 12.245376 6.029520 7.948988 30 C 6.757207 10.304810 13.431312 7.225827 8.924191 31 C 8.191220 11.703607 14.697094 8.464085 10.184714 32 H 2.790276 2.390908 6.061289 3.303643 4.044389 33 H 3.270515 3.867636 7.410870 2.535437 2.078872 34 H 3.210014 2.280844 6.429721 3.349583 2.061166 35 H 4.397608 4.978213 6.916199 2.502345 5.188220 36 H 4.820332 3.970956 5.438537 3.109381 5.134670 37 H 3.893653 4.686599 7.067305 3.832474 5.915876 38 H 5.160833 4.538473 6.327582 0.973323 2.546592 39 H 6.417748 4.488970 4.495205 2.346388 3.912386 40 H 6.942816 2.580551 2.607807 5.831880 4.985632 41 H 8.322088 5.190445 2.589607 4.773283 5.427446 42 H 5.670972 2.961317 5.829195 4.871333 2.128831 43 H 2.452334 6.805844 11.082204 6.084788 6.621935 44 H 7.965386 5.995843 6.597917 4.684113 3.127182 45 H 4.427384 8.697233 12.637019 6.993491 8.065652 46 H 4.901027 7.420438 10.097436 3.916074 6.094822 47 H 6.778245 10.859920 14.498985 8.470485 9.787966 48 H 7.115315 9.887769 12.365364 6.194703 8.261281 6 7 8 9 10 6 N 0.000000 7 N 5.219129 0.000000 8 N 7.041622 2.254069 0.000000 9 N 7.613433 10.937614 13.025913 0.000000 10 C 3.210358 2.970791 4.411509 10.366460 0.000000 11 C 2.487433 4.469752 5.834012 10.043692 1.555691 12 C 3.580821 2.427014 3.601487 10.439982 1.547647 13 C 4.646786 3.296735 4.150638 11.792895 1.531738 14 C 2.991603 5.401890 6.896483 10.059309 2.546136 15 C 1.295687 4.944665 6.472529 8.867942 2.533954 16 C 5.511636 4.083387 4.240748 12.904134 2.561791 17 C 5.452093 3.625072 4.528037 12.160311 2.550781 18 C 1.380438 6.091268 7.842348 6.862879 4.402521 19 C 6.837930 4.974718 4.700965 14.196131 3.854720 20 C 6.789229 4.594138 4.962935 13.512242 3.841894 21 C 6.092152 2.198762 1.322152 12.493662 3.525592 22 C 2.315408 6.488926 7.939419 7.763488 4.758883 23 C 7.361438 5.162667 5.023340 14.445402 4.321029 24 C 2.459705 6.863026 8.776678 5.388050 5.522396 25 C 6.526104 1.322075 1.355322 12.088324 4.072857 26 C 3.738864 8.063597 9.889773 4.831792 6.812404 27 C 2.839915 6.678953 8.774609 4.833037 5.580198 28 C 4.876682 8.952239 10.867209 3.509220 7.916600 29 C 4.224166 7.723682 9.859784 3.509320 6.880592 30 C 5.069652 8.799637 10.852907 2.596093 7.945322 31 C 6.473826 9.957379 12.036211 1.157881 9.275066 32 H 3.328430 4.936067 5.914549 10.939794 2.141147 33 H 3.021518 2.719423 4.205573 9.464754 2.158804 34 H 3.983239 3.302225 3.915058 11.044894 2.200318 35 H 2.747317 5.333555 7.092320 9.264226 2.808524 36 H 4.030834 5.489799 6.788665 11.019086 2.767216 37 H 3.217251 6.408635 7.849414 10.087023 3.494111 38 H 3.794003 2.055863 4.153763 9.726481 1.936810 39 H 5.215202 3.582834 4.910851 11.447834 2.722955 40 H 7.579953 5.777425 5.181632 15.045140 4.715424 41 H 7.526974 5.209926 5.608843 13.914895 4.717514 42 H 6.390422 3.226150 2.154355 13.049648 3.914998 43 H 3.358034 7.318946 8.665853 7.727114 5.769362 44 H 7.260873 2.101918 2.150430 12.337640 4.911406 45 H 4.091552 8.459659 10.127797 5.636549 7.099573 46 H 2.466173 5.909866 8.068357 5.653109 4.793811 47 H 5.841922 9.911386 11.764151 3.487915 8.899082 48 H 4.859617 7.868038 10.067507 3.487537 7.213505 11 12 13 14 15 11 C 0.000000 12 C 2.543318 0.000000 13 C 2.520621 2.530024 0.000000 14 C 1.530727 3.901017 3.064228 0.000000 15 C 1.507301 2.884875 3.859991 2.489204 0.000000 16 C 3.167852 3.064343 1.393380 3.850110 4.490476 17 C 3.546362 3.661575 1.395426 3.583959 4.888244 18 C 3.670438 4.413640 5.878168 4.269352 2.216166 19 C 4.441275 4.372506 2.449447 4.864051 5.825724 20 C 4.720784 4.816995 2.436571 4.645779 6.143573 21 C 4.797501 2.528437 3.429688 6.003720 5.389074 22 C 3.914120 4.498372 6.158651 4.777149 2.434878 23 C 5.056044 5.075019 2.789291 5.169354 6.510551 24 C 4.938475 5.557646 7.016769 5.310620 3.584483 25 C 5.598367 3.473093 4.011957 6.515426 6.177909 26 C 6.158352 6.706149 8.314782 6.566896 4.720131 27 C 5.221189 5.803129 7.019511 5.361816 4.124895 28 C 7.352604 7.842991 9.419214 7.640369 5.970763 29 C 6.584335 7.083853 8.293365 6.628260 5.510596 30 C 7.534711 8.006892 9.409284 7.666226 6.300076 31 C 8.918600 9.344085 10.717749 8.978162 7.720372 32 H 1.095203 2.810872 2.639060 2.160132 2.117409 33 H 2.858659 1.092800 3.454638 4.184445 2.638235 34 H 2.720963 1.089979 2.897261 4.204180 3.024747 35 H 2.159260 4.166509 3.517627 1.090427 2.734025 36 H 2.170126 4.240080 2.695760 1.092407 3.443110 37 H 2.162571 4.697213 4.012561 1.092050 2.723484 38 H 3.226621 2.446690 2.691046 3.762004 3.749086 39 H 3.730841 3.917036 2.132725 3.571958 4.908003 40 H 5.160093 5.044056 3.425924 5.657574 6.475549 41 H 5.601500 5.736797 3.423478 5.340518 6.998643 42 H 4.940597 2.861530 3.748097 6.230750 5.522193 43 H 4.949143 5.356273 7.154808 5.826191 3.494550 44 H 6.458281 4.456153 4.800083 7.242657 7.036684 45 H 6.334058 6.880871 8.582278 6.860798 4.839584 46 H 4.574529 5.190115 6.166421 4.619444 3.722883 47 H 8.290705 8.753421 10.407919 8.609320 6.866654 48 H 7.055538 7.518622 8.543994 6.968983 6.148170 16 17 18 19 20 16 C 0.000000 17 C 2.372952 0.000000 18 C 6.628680 6.768769 0.000000 19 C 1.383846 2.789318 7.986595 0.000000 20 C 2.755678 1.391992 8.107601 2.427667 0.000000 21 C 3.398488 4.186033 6.857649 4.126233 4.805732 22 C 6.644275 7.246307 1.368271 7.999402 8.519055 23 C 2.362543 2.386328 8.615455 1.386700 1.385438 24 C 7.904797 7.747219 1.475008 9.253219 9.118502 25 C 4.533701 4.158958 7.375927 5.131620 4.792103 26 C 9.120088 9.108171 2.508309 10.482277 10.475052 27 C 8.091470 7.516200 2.483429 9.389695 8.889674 28 C 10.315366 10.102077 3.779038 11.669367 11.480823 29 C 9.414692 8.687586 3.762917 10.694809 10.048791 30 C 10.447038 9.914117 4.266813 11.765648 11.287908 31 C 11.801023 11.139910 5.705009 13.104406 12.502675 32 H 2.763151 3.839452 4.315307 3.981219 4.803263 33 H 4.122465 4.471012 3.646333 5.448882 5.722721 34 H 2.941504 4.210536 4.664472 4.229898 5.210474 35 H 4.562069 3.782442 4.066646 5.580817 4.944529 36 H 3.395662 2.955293 5.334441 4.171602 3.803920 37 H 4.581658 4.587973 4.292916 5.539461 5.540218 38 H 3.966269 2.860319 4.913338 5.017766 4.174352 39 H 3.354241 1.083665 6.549964 3.872939 2.149093 40 H 2.153661 3.871905 8.649684 1.082632 3.412880 41 H 3.838680 2.167488 8.872500 3.399910 1.083172 42 H 3.328684 4.691289 7.081100 3.990670 5.201852 43 H 7.558786 8.280938 2.213067 8.905026 9.541813 44 H 5.408818 4.679749 8.118308 5.879368 5.196658 45 H 9.244219 9.500088 2.735580 10.609069 10.841226 46 H 7.321276 6.549798 2.671107 8.575080 7.912781 47 H 11.252223 11.136027 4.655904 12.614876 12.513252 48 H 9.753674 8.771186 4.633084 10.978614 10.098157 21 22 23 24 25 21 C 0.000000 22 C 6.827404 0.000000 23 C 4.755914 8.820910 0.000000 24 C 7.918100 2.537267 9.767425 0.000000 25 C 2.090528 7.696070 5.221960 8.149510 0.000000 26 C 9.004436 3.024931 11.070978 1.401072 9.317318 27 C 8.077084 3.765905 9.712886 1.400584 7.959229 28 C 10.077387 4.406545 12.173761 2.421736 10.187409 29 C 9.255626 4.947652 10.947979 2.421460 8.957499 30 C 10.190272 5.204435 12.117800 2.791957 10.023407 31 C 11.451007 6.618505 13.395258 4.230169 11.140132 32 H 4.771543 4.231334 4.831954 5.696841 5.926161 33 H 3.247569 3.811290 6.102532 4.673765 3.887740 34 H 2.644072 4.430495 5.188980 5.952988 4.134482 35 H 6.319391 4.865774 5.707941 4.857177 6.508740 36 H 5.987228 5.799057 4.312225 6.372580 6.460597 37 H 6.876238 4.680758 5.934965 5.333284 7.535643 38 H 3.770812 5.620085 5.064764 5.614731 3.252717 39 H 4.681924 7.218276 3.372997 7.357335 4.244829 40 H 4.577328 8.513947 2.162728 9.980159 5.828859 41 H 5.643479 9.388303 2.141025 9.785509 5.308156 42 H 1.081190 6.849271 4.877635 8.256200 3.151448 43 H 7.546190 1.079843 9.790320 2.941919 8.481183 44 H 3.134688 8.547060 5.756965 8.763231 1.080435 45 H 9.153895 2.730101 11.315647 2.161525 9.689024 46 H 7.428584 4.028120 8.801295 2.145968 7.194206 47 H 10.954132 5.071571 13.168764 3.406368 11.126353 48 H 9.581683 5.889673 11.100294 3.406302 9.057372 26 27 28 29 30 26 C 0.000000 27 C 2.416197 0.000000 28 C 1.385803 2.791171 0.000000 29 C 2.790119 1.386854 2.427698 0.000000 30 C 2.407545 2.408208 1.399986 1.399031 0.000000 31 C 3.721902 3.723243 2.455630 2.455855 1.438213 32 H 6.806208 6.149614 8.075693 7.528566 8.390580 33 H 5.778676 4.943975 6.874572 6.187407 7.049461 34 H 6.986434 6.415771 8.216684 7.736223 8.546233 35 H 6.176215 4.655873 7.115884 5.838596 6.970510 36 H 7.648097 6.344324 8.704426 7.578934 8.673593 37 H 6.462654 5.537176 7.556124 6.777557 7.692653 38 H 6.955353 5.252158 7.815229 6.340410 7.547158 39 H 8.748244 6.947210 9.634227 8.026640 9.313216 40 H 11.150839 10.223598 12.386338 11.555523 12.571070 41 H 11.166463 9.426899 12.098897 10.507321 11.798885 42 H 9.272696 8.577343 10.425686 9.810912 10.669403 43 H 2.919028 4.303200 4.249668 5.301904 5.278594 44 H 9.937555 8.428770 10.706561 9.317567 10.422321 45 H 1.084631 3.403571 2.134402 3.874617 3.386430 46 H 3.393829 1.083660 3.874741 2.149493 3.395330 47 H 2.149685 3.875253 1.084120 3.408174 2.156062 48 H 3.874290 2.150760 3.408056 1.084201 2.154711 31 32 33 34 35 31 C 0.000000 32 H 9.799848 0.000000 33 H 8.374264 3.334406 0.000000 34 H 9.924370 2.567008 1.782918 0.000000 35 H 8.219161 3.061645 4.257429 4.695168 0.000000 36 H 9.957758 2.504872 4.743630 4.526302 1.777802 37 H 9.005391 2.489132 4.905953 4.832649 1.774873 38 H 8.726561 4.038682 2.560783 3.504452 3.444845 39 H 10.470269 4.292661 4.512657 4.670144 3.447232 40 H 13.936319 4.517497 6.127234 4.696214 6.467812 41 H 12.949797 5.776877 6.577754 6.218241 5.495515 42 H 11.977072 4.679363 3.639520 2.536401 6.705111 43 H 6.621059 5.167984 4.627164 5.192333 5.928330 44 H 11.450531 6.866303 4.776924 5.186211 7.123351 45 H 4.587864 6.827430 5.989715 6.994414 6.631264 46 H 4.602430 5.587039 4.435300 5.913097 3.816017 47 H 2.673193 8.952241 7.772510 9.058979 8.130408 48 H 2.673065 8.064309 6.669993 8.274608 6.067852 36 37 38 39 40 36 H 0.000000 37 H 1.774356 0.000000 38 H 3.956755 4.797715 0.000000 39 H 3.081951 4.625819 2.399098 0.000000 40 H 4.994175 6.210689 5.992732 4.955503 0.000000 41 H 4.457345 6.228002 4.734759 2.503325 4.296799 42 H 6.209208 6.992606 4.581375 5.344757 4.204423 43 H 6.843893 5.658432 6.598178 8.273117 9.353003 44 H 7.146546 8.296774 3.770654 4.607735 6.605107 45 H 7.948425 6.661102 7.478888 9.252277 11.189671 46 H 5.526876 4.947484 4.326908 5.924112 9.460781 47 H 9.685147 8.461467 8.851037 10.694286 13.294675 48 H 7.833826 7.201848 6.429898 8.004859 11.896047 41 42 43 44 45 41 H 0.000000 42 H 6.125638 0.000000 43 H 10.430048 7.499454 0.000000 44 H 5.513644 4.167642 9.335426 0.000000 45 H 11.603847 9.300046 2.271934 10.388594 0.000000 46 H 8.404520 7.996425 4.770956 7.632390 4.294362 47 H 13.152207 11.255637 4.707357 11.655874 2.462564 48 H 10.452470 10.227974 6.321454 9.302418 4.958753 46 47 48 46 H 0.000000 47 H 4.958841 0.000000 48 H 2.486303 4.300311 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894505 0.0618563 0.0598733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4066351136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000343 -0.000144 0.000791 Rot= 1.000000 0.000057 -0.000022 0.000013 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2337 1761. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912396 A.U. after 8 cycles NFock= 8 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 0.000006123 0.000006092 -0.000004866 2 9 -0.000023794 0.000003715 0.000005259 3 9 0.000010857 0.000002521 0.000003539 4 8 0.000073758 -0.000011181 0.000037497 5 7 -0.000002971 0.000014275 -0.000058755 6 7 -0.000020760 0.000035205 -0.000024857 7 7 0.000046267 -0.000011835 -0.000017787 8 7 -0.000030831 0.000003166 0.000025383 9 7 0.000039510 -0.000000877 0.000021555 10 6 -0.000047669 0.000025962 0.000002990 11 6 0.000006158 -0.000042007 0.000004030 12 6 0.000016606 0.000026265 0.000028555 13 6 0.000011518 -0.000012785 -0.000049510 14 6 -0.000005628 0.000000525 -0.000018554 15 6 -0.000014095 -0.000041629 0.000030311 16 6 -0.000058293 -0.000024555 0.000014890 17 6 -0.000011419 0.000001681 -0.000021373 18 6 -0.000002312 -0.000022112 0.000009221 19 6 0.000043504 -0.000000336 0.000044760 20 6 0.000001427 0.000004313 0.000000336 21 6 -0.000015573 0.000000910 0.000029250 22 6 0.000008042 0.000003673 -0.000008770 23 6 -0.000016628 0.000006546 -0.000029968 24 6 0.000011700 -0.000007306 0.000025016 25 6 0.000005676 -0.000031197 0.000035745 26 6 0.000032627 -0.000006089 0.000030882 27 6 0.000018772 0.000029311 -0.000079743 28 6 -0.000008987 -0.000021214 0.000049962 29 6 -0.000024857 0.000004640 -0.000026448 30 6 0.000028704 0.000001228 0.000008677 31 6 -0.000091855 0.000009670 -0.000045156 32 1 0.000026735 0.000018568 -0.000020861 33 1 -0.000000217 0.000001993 0.000009321 34 1 0.000008846 0.000013239 -0.000013992 35 1 0.000000903 -0.000002738 -0.000006258 36 1 0.000004950 0.000008065 0.000000597 37 1 -0.000006839 0.000009675 -0.000001347 38 1 -0.000035713 -0.000002969 0.000007379 39 1 -0.000006472 0.000005793 0.000002962 40 1 -0.000011419 -0.000003911 0.000002449 41 1 -0.000003381 0.000003338 -0.000009770 42 1 0.000004431 0.000005063 0.000002842 43 1 0.000008419 -0.000006485 0.000004819 44 1 0.000006027 -0.000007147 0.000003965 45 1 0.000002626 0.000003433 -0.000004884 46 1 0.000024220 0.000006178 0.000001450 47 1 -0.000001155 -0.000005185 0.000010467 48 1 -0.000007538 0.000006512 -0.000011209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091855 RMS 0.000023303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082770 RMS 0.000017968 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.21D-06 DEPred=-1.85D-06 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.0454D-01 4.4945D-02 Trust test= 6.52D-01 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00335 0.00421 0.00599 0.00694 0.00923 Eigenvalues --- 0.00994 0.01095 0.01270 0.01482 0.01489 Eigenvalues --- 0.01578 0.01694 0.01703 0.01769 0.01809 Eigenvalues --- 0.02011 0.02094 0.02102 0.02149 0.02154 Eigenvalues --- 0.02175 0.02184 0.02185 0.02194 0.02206 Eigenvalues --- 0.02209 0.02215 0.02236 0.02239 0.02271 Eigenvalues --- 0.02275 0.02286 0.02394 0.02426 0.02495 Eigenvalues --- 0.02557 0.02636 0.02679 0.03935 0.04888 Eigenvalues --- 0.05035 0.05455 0.05644 0.05707 0.05725 Eigenvalues --- 0.06017 0.06701 0.07503 0.09170 0.12553 Eigenvalues --- 0.14205 0.15888 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16023 0.16055 0.16201 0.16825 Eigenvalues --- 0.17229 0.18825 0.19888 0.21874 0.22198 Eigenvalues --- 0.22516 0.22575 0.23249 0.23572 0.23814 Eigenvalues --- 0.24159 0.24402 0.24623 0.24888 0.24985 Eigenvalues --- 0.25000 0.25000 0.25141 0.25582 0.26702 Eigenvalues --- 0.27747 0.28076 0.28777 0.29288 0.29696 Eigenvalues --- 0.30160 0.31793 0.32705 0.33886 0.34357 Eigenvalues --- 0.34458 0.34569 0.34604 0.34837 0.35199 Eigenvalues --- 0.35357 0.35462 0.35481 0.35515 0.35561 Eigenvalues --- 0.35622 0.35706 0.35841 0.35992 0.36064 Eigenvalues --- 0.36763 0.38841 0.39827 0.41898 0.42468 Eigenvalues --- 0.42978 0.43530 0.45077 0.45653 0.46307 Eigenvalues --- 0.46613 0.46899 0.47210 0.47436 0.47621 Eigenvalues --- 0.47974 0.48128 0.49117 0.49386 0.52399 Eigenvalues --- 0.52806 0.53461 0.54879 0.56624 0.60336 Eigenvalues --- 0.62155 0.65574 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.45776009D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89122 0.24754 -0.08452 -0.04612 0.00963 RFO-DIIS coefs: -0.00630 -0.01144 Iteration 1 RMS(Cart)= 0.00223508 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29818 -0.00000 -0.00010 0.00007 -0.00003 3.29815 R2 3.24244 0.00001 -0.00003 0.00011 0.00008 3.24252 R3 2.55495 -0.00000 -0.00004 0.00007 0.00002 2.55497 R4 2.53185 -0.00001 0.00007 -0.00013 -0.00006 2.53179 R5 2.65835 -0.00002 0.00006 -0.00007 -0.00002 2.65833 R6 1.83931 0.00000 0.00001 0.00001 0.00001 1.83933 R7 2.54914 -0.00003 -0.00002 0.00004 0.00002 2.54916 R8 2.74106 -0.00002 0.00009 -0.00016 -0.00008 2.74098 R9 2.53577 0.00002 -0.00004 0.00007 0.00002 2.53579 R10 2.44849 0.00003 0.00004 -0.00005 -0.00000 2.44849 R11 2.60865 0.00002 -0.00003 0.00003 -0.00000 2.60865 R12 2.49836 0.00000 0.00001 -0.00001 0.00000 2.49836 R13 2.49850 -0.00002 0.00004 -0.00008 -0.00004 2.49847 R14 2.56119 0.00002 -0.00002 0.00002 0.00000 2.56119 R15 2.18808 0.00003 -0.00000 -0.00000 -0.00000 2.18807 R16 2.93983 0.00002 -0.00010 0.00022 0.00012 2.93995 R17 2.92463 0.00003 0.00001 0.00004 0.00006 2.92468 R18 2.89457 0.00007 -0.00009 0.00025 0.00016 2.89472 R19 2.89265 0.00000 -0.00006 0.00012 0.00006 2.89271 R20 2.84839 0.00001 0.00000 0.00003 0.00003 2.84842 R21 2.06963 -0.00004 0.00002 -0.00005 -0.00004 2.06960 R22 2.06509 0.00000 -0.00001 0.00003 0.00001 2.06510 R23 2.05976 -0.00002 0.00002 -0.00006 -0.00004 2.05972 R24 2.63311 0.00007 -0.00002 0.00014 0.00011 2.63322 R25 2.63697 0.00003 -0.00004 0.00006 0.00002 2.63699 R26 2.06061 0.00000 -0.00001 0.00001 -0.00000 2.06061 R27 2.06435 -0.00001 0.00002 -0.00005 -0.00002 2.06433 R28 2.06368 -0.00001 0.00001 -0.00003 -0.00002 2.06366 R29 2.61509 -0.00003 0.00002 -0.00007 -0.00006 2.61503 R30 2.63048 -0.00000 0.00003 -0.00002 0.00001 2.63049 R31 2.04783 -0.00001 0.00000 0.00000 0.00000 2.04783 R32 2.58566 -0.00000 0.00002 -0.00003 -0.00001 2.58565 R33 2.78736 0.00003 -0.00002 0.00009 0.00007 2.78743 R34 2.62048 0.00003 -0.00002 0.00009 0.00006 2.62055 R35 2.04588 0.00001 -0.00001 0.00003 0.00002 2.04590 R36 2.61810 -0.00000 -0.00002 0.00001 -0.00001 2.61809 R37 2.04690 0.00001 -0.00001 0.00003 0.00002 2.04692 R38 2.04315 -0.00001 -0.00000 0.00001 0.00000 2.04315 R39 2.04061 0.00001 -0.00001 0.00003 0.00002 2.04063 R40 2.64764 0.00003 -0.00000 0.00002 0.00002 2.64766 R41 2.64672 0.00008 -0.00006 0.00019 0.00012 2.64684 R42 2.04173 -0.00001 -0.00000 0.00001 0.00000 2.04173 R43 2.61879 -0.00003 0.00002 -0.00009 -0.00007 2.61872 R44 2.04966 -0.00000 -0.00000 0.00002 0.00001 2.04967 R45 2.62077 -0.00004 0.00004 -0.00009 -0.00005 2.62072 R46 2.04782 -0.00002 0.00001 -0.00005 -0.00004 2.04778 R47 2.64559 0.00006 -0.00003 0.00013 0.00009 2.64568 R48 2.04869 0.00001 -0.00001 0.00003 0.00002 2.04871 R49 2.64378 0.00002 -0.00002 0.00002 0.00001 2.64379 R50 2.04884 0.00001 -0.00001 0.00005 0.00003 2.04888 R51 2.71783 -0.00003 0.00003 -0.00007 -0.00005 2.71778 A1 1.56051 0.00001 0.00001 0.00002 0.00003 1.56054 A2 1.87681 -0.00005 -0.00003 -0.00016 -0.00019 1.87661 A3 2.09739 -0.00001 0.00007 -0.00008 -0.00001 2.09738 A4 1.91285 0.00004 -0.00002 0.00011 0.00009 1.91294 A5 2.26430 -0.00002 -0.00005 -0.00005 -0.00009 2.26421 A6 1.95083 -0.00000 -0.00004 0.00010 0.00006 1.95089 A7 1.79292 -0.00004 -0.00001 -0.00003 -0.00004 1.79288 A8 1.79172 -0.00003 -0.00008 0.00019 0.00011 1.79183 A9 1.87177 -0.00002 -0.00005 -0.00009 -0.00013 1.87163 A10 1.90170 -0.00003 0.00007 -0.00038 -0.00031 1.90139 A11 1.92964 0.00001 0.00008 -0.00012 -0.00003 1.92961 A12 1.92122 0.00002 0.00011 -0.00002 0.00009 1.92131 A13 1.91031 -0.00001 -0.00010 0.00021 0.00011 1.91041 A14 1.92841 0.00002 -0.00011 0.00037 0.00026 1.92867 A15 1.94018 -0.00002 -0.00009 0.00006 -0.00003 1.94015 A16 1.94833 0.00000 0.00010 -0.00015 -0.00005 1.94828 A17 1.85787 0.00001 0.00004 -0.00002 0.00001 1.85789 A18 1.92051 0.00000 0.00002 -0.00006 -0.00004 1.92047 A19 1.91251 0.00000 -0.00010 0.00018 0.00008 1.91259 A20 1.88233 0.00000 0.00004 -0.00001 0.00004 1.88236 A21 1.92801 -0.00003 0.00006 -0.00019 -0.00013 1.92788 A22 1.89954 0.00000 0.00005 0.00001 0.00005 1.89960 A23 1.87807 0.00000 -0.00010 0.00010 -0.00001 1.87806 A24 1.89297 0.00001 0.00003 -0.00010 -0.00006 1.89291 A25 1.95294 0.00002 -0.00004 0.00018 0.00014 1.95308 A26 1.91172 -0.00001 0.00000 0.00001 0.00001 1.91173 A27 2.13291 0.00004 -0.00015 0.00023 0.00009 2.13299 A28 2.11494 -0.00002 0.00011 -0.00017 -0.00006 2.11488 A29 2.03533 -0.00002 0.00004 -0.00006 -0.00002 2.03531 A30 1.91619 0.00001 0.00005 -0.00008 -0.00004 1.91616 A31 1.92915 -0.00001 -0.00005 0.00007 0.00002 1.92917 A32 1.91908 -0.00001 0.00000 -0.00002 -0.00001 1.91907 A33 1.90355 -0.00000 -0.00002 0.00005 0.00003 1.90358 A34 1.89939 0.00000 0.00001 -0.00001 0.00000 1.89939 A35 1.89605 0.00001 0.00001 -0.00001 0.00000 1.89605 A36 1.98871 -0.00000 0.00003 -0.00008 -0.00004 1.98867 A37 2.11400 0.00004 -0.00002 0.00020 0.00018 2.11418 A38 2.18047 -0.00004 -0.00001 -0.00013 -0.00014 2.18033 A39 2.07454 0.00003 -0.00007 0.00014 0.00007 2.07461 A40 2.04854 -0.00003 0.00009 -0.00014 -0.00006 2.04849 A41 2.16007 0.00000 -0.00001 0.00000 -0.00001 2.16006 A42 2.12729 0.00001 -0.00002 0.00004 0.00002 2.12731 A43 2.06216 -0.00000 0.00008 -0.00014 -0.00006 2.06210 A44 2.09370 -0.00001 -0.00006 0.00009 0.00003 2.09373 A45 2.00329 -0.00000 0.00001 -0.00003 -0.00002 2.00327 A46 2.07542 0.00004 -0.00001 0.00010 0.00009 2.07551 A47 2.20444 -0.00004 -0.00000 -0.00007 -0.00007 2.20437 A48 2.04240 0.00000 -0.00002 0.00004 0.00002 2.04242 A49 2.11492 0.00001 -0.00001 0.00005 0.00004 2.11496 A50 2.12587 -0.00001 0.00003 -0.00010 -0.00006 2.12580 A51 2.06735 -0.00000 -0.00002 0.00002 -0.00000 2.06735 A52 2.12505 0.00000 -0.00003 0.00005 0.00002 2.12507 A53 2.09079 0.00000 0.00005 -0.00006 -0.00002 2.09077 A54 1.92564 -0.00001 0.00007 -0.00019 -0.00012 1.92552 A55 2.13937 0.00001 0.00000 0.00009 0.00009 2.13946 A56 2.21815 0.00000 -0.00007 0.00010 0.00003 2.21818 A57 1.92140 0.00000 -0.00001 -0.00002 -0.00003 1.92137 A58 2.11036 -0.00000 -0.00004 0.00009 0.00005 2.11042 A59 2.25138 -0.00000 0.00005 -0.00007 -0.00002 2.25135 A60 2.06690 -0.00000 -0.00002 0.00001 -0.00002 2.06688 A61 2.08236 -0.00000 -0.00001 0.00004 0.00002 2.08238 A62 2.13392 0.00001 0.00004 -0.00004 -0.00001 2.13392 A63 2.11870 -0.00004 0.00003 -0.00014 -0.00010 2.11859 A64 2.08444 0.00003 -0.00000 0.00007 0.00006 2.08450 A65 2.08005 0.00001 -0.00003 0.00007 0.00004 2.08009 A66 2.00145 0.00004 0.00005 -0.00009 -0.00004 2.00141 A67 2.12474 -0.00003 -0.00001 -0.00002 -0.00003 2.12471 A68 2.15698 -0.00001 -0.00004 0.00011 0.00007 2.15705 A69 2.10625 -0.00001 0.00002 -0.00005 -0.00003 2.10622 A70 2.09939 0.00001 0.00000 0.00000 0.00001 2.09939 A71 2.07747 0.00000 -0.00002 0.00005 0.00003 2.07749 A72 2.10515 -0.00000 0.00002 -0.00005 -0.00003 2.10512 A73 2.07603 0.00001 0.00002 -0.00000 0.00002 2.07605 A74 2.10200 -0.00001 -0.00004 0.00005 0.00001 2.10201 A75 2.08720 -0.00001 0.00001 -0.00000 0.00000 2.08720 A76 2.10326 -0.00001 -0.00001 -0.00001 -0.00002 2.10324 A77 2.09271 0.00002 0.00000 0.00002 0.00002 2.09273 A78 2.08803 -0.00002 0.00000 -0.00002 -0.00002 2.08801 A79 2.10336 0.00000 -0.00001 0.00001 -0.00000 2.10335 A80 2.09180 0.00002 0.00001 0.00001 0.00002 2.09182 A81 2.09966 0.00003 -0.00002 0.00005 0.00003 2.09970 A82 2.09102 0.00000 0.00002 0.00001 0.00003 2.09106 A83 2.09250 -0.00003 -0.00000 -0.00006 -0.00007 2.09243 A84 3.14220 -0.00008 -0.00025 -0.00328 -0.00353 3.13867 A85 3.14145 0.00000 -0.00000 0.00010 0.00010 3.14155 D1 0.00642 -0.00001 -0.00014 -0.00000 -0.00015 0.00628 D2 -3.13644 -0.00000 0.00006 -0.00005 0.00002 -3.13642 D3 -0.00637 0.00000 0.00016 -0.00013 0.00003 -0.00634 D4 3.12587 0.00000 0.00001 0.00016 0.00017 3.12604 D5 -2.89094 -0.00002 -0.00041 -0.00069 -0.00110 -2.89204 D6 -0.81183 -0.00002 -0.00027 -0.00097 -0.00124 -0.81307 D7 1.31068 -0.00000 -0.00031 -0.00083 -0.00114 1.30955 D8 3.02854 -0.00000 -0.00021 0.00021 0.00000 3.02855 D9 0.01461 -0.00000 -0.00025 0.00030 0.00005 0.01466 D10 -1.02217 0.00001 0.00002 0.00066 0.00068 -1.02149 D11 1.05431 0.00000 0.00013 0.00043 0.00056 1.05487 D12 3.12449 -0.00000 0.00010 0.00049 0.00059 3.12509 D13 1.96282 0.00001 0.00007 0.00057 0.00064 1.96346 D14 -2.24389 0.00001 0.00018 0.00033 0.00052 -2.24337 D15 -0.17371 0.00000 0.00015 0.00040 0.00055 -0.17315 D16 -0.02051 0.00000 0.00029 -0.00036 -0.00008 -0.02059 D17 3.12750 0.00001 0.00005 0.00001 0.00006 3.12756 D18 -3.01848 0.00000 0.00023 -0.00026 -0.00003 -3.01852 D19 0.12953 0.00000 -0.00001 0.00011 0.00010 0.12964 D20 -0.00450 0.00001 0.00009 0.00013 0.00022 -0.00428 D21 3.13842 0.00000 -0.00013 0.00018 0.00005 3.13847 D22 -0.00063 -0.00001 0.00004 -0.00024 -0.00020 -0.00084 D23 -3.13440 -0.00001 -0.00001 -0.00021 -0.00022 -3.13462 D24 -0.00442 0.00000 0.00014 -0.00015 -0.00001 -0.00443 D25 3.13179 0.00000 0.00006 -0.00004 0.00002 3.13181 D26 0.01643 -0.00000 -0.00018 0.00025 0.00007 0.01649 D27 -3.13195 -0.00000 0.00007 -0.00014 -0.00008 -3.13203 D28 -0.00735 -0.00000 0.00002 -0.00006 -0.00004 -0.00739 D29 3.13974 -0.00000 0.00010 -0.00017 -0.00007 3.13967 D30 -0.91914 -0.00002 -0.00164 -0.00005 -0.00169 -0.92083 D31 1.23254 -0.00002 -0.00161 -0.00019 -0.00180 1.23075 D32 -3.00085 -0.00002 -0.00148 -0.00029 -0.00177 -3.00263 D33 -2.98564 0.00001 -0.00175 0.00046 -0.00129 -2.98693 D34 -0.83396 0.00001 -0.00172 0.00032 -0.00140 -0.83535 D35 1.21583 0.00002 -0.00160 0.00022 -0.00138 1.21446 D36 1.17481 -0.00002 -0.00162 -0.00012 -0.00174 1.17307 D37 -2.95669 -0.00003 -0.00159 -0.00026 -0.00185 -2.95854 D38 -0.90690 -0.00002 -0.00146 -0.00036 -0.00183 -0.90873 D39 1.29074 0.00001 0.00052 0.00001 0.00053 1.29128 D40 -0.78972 0.00002 0.00040 0.00018 0.00058 -0.78914 D41 -2.90043 0.00001 0.00040 0.00012 0.00053 -2.89990 D42 -2.94444 -0.00002 0.00056 -0.00032 0.00024 -2.94420 D43 1.25828 -0.00001 0.00045 -0.00016 0.00029 1.25857 D44 -0.85243 -0.00002 0.00045 -0.00021 0.00024 -0.85219 D45 -0.83252 0.00000 0.00044 0.00017 0.00061 -0.83191 D46 -2.91299 0.00001 0.00032 0.00033 0.00066 -2.91233 D47 1.25949 0.00000 0.00032 0.00028 0.00060 1.26010 D48 -3.04092 0.00000 0.00081 0.00005 0.00086 -3.04006 D49 0.10264 -0.00000 0.00084 -0.00008 0.00075 0.10340 D50 1.18415 0.00003 0.00087 0.00010 0.00097 1.18512 D51 -1.95547 0.00002 0.00091 -0.00004 0.00087 -1.95460 D52 -0.93425 -0.00001 0.00088 -0.00025 0.00062 -0.93363 D53 2.20931 -0.00002 0.00091 -0.00039 0.00052 2.20984 D54 1.10804 0.00000 0.00011 0.00000 0.00011 1.10815 D55 -0.99267 -0.00000 0.00014 -0.00005 0.00009 -0.99258 D56 -3.08591 0.00000 0.00015 -0.00007 0.00008 -3.08583 D57 -1.05950 0.00001 0.00004 0.00019 0.00023 -1.05927 D58 3.12297 0.00000 0.00007 0.00014 0.00021 3.12318 D59 1.02973 0.00001 0.00008 0.00012 0.00020 1.02993 D60 -3.12640 -0.00000 0.00003 0.00013 0.00016 -3.12624 D61 1.05608 -0.00000 0.00006 0.00007 0.00014 1.05622 D62 -1.03717 0.00000 0.00008 0.00005 0.00013 -1.03703 D63 1.86299 0.00001 0.00006 -0.00033 -0.00026 1.86272 D64 -1.28002 0.00002 0.00029 -0.00037 -0.00008 -1.28010 D65 -2.25738 -0.00001 0.00002 -0.00039 -0.00037 -2.25775 D66 0.88280 -0.00000 0.00025 -0.00044 -0.00019 0.88261 D67 -0.17200 -0.00000 -0.00006 -0.00021 -0.00027 -0.17228 D68 2.96818 0.00000 0.00017 -0.00026 -0.00009 2.96809 D69 0.00790 0.00001 0.00001 0.00017 0.00017 0.00808 D70 3.14103 -0.00000 -0.00001 -0.00002 -0.00004 3.14099 D71 -3.13558 0.00001 -0.00002 0.00030 0.00027 -3.13531 D72 -0.00245 0.00000 -0.00005 0.00011 0.00006 -0.00239 D73 3.13982 0.00000 0.00003 -0.00007 -0.00004 3.13978 D74 0.00728 0.00000 0.00008 -0.00015 -0.00007 0.00721 D75 0.00009 -0.00000 0.00007 -0.00020 -0.00014 -0.00004 D76 -3.13245 -0.00000 0.00011 -0.00028 -0.00017 -3.13261 D77 3.13626 -0.00001 -0.00002 -0.00015 -0.00017 3.13608 D78 -0.00354 -0.00001 -0.00002 -0.00010 -0.00013 -0.00367 D79 0.00301 0.00000 0.00000 0.00003 0.00003 0.00304 D80 -3.13679 0.00000 -0.00000 0.00008 0.00008 -3.13671 D81 0.00151 0.00000 -0.00004 0.00015 0.00011 0.00163 D82 -3.13988 0.00000 -0.00001 0.00003 0.00002 -3.13986 D83 3.13389 0.00000 -0.00008 0.00023 0.00015 3.13404 D84 -0.00750 0.00000 -0.00005 0.00010 0.00005 -0.00745 D85 0.00541 0.00000 -0.00014 0.00023 0.00009 0.00550 D86 -3.12586 0.00000 0.00002 -0.00009 -0.00007 -3.12593 D87 3.13850 0.00000 -0.00009 0.00020 0.00011 3.13862 D88 0.00723 -0.00000 0.00007 -0.00012 -0.00005 0.00719 D89 -2.95240 -0.00001 0.00001 -0.00047 -0.00045 -2.95286 D90 0.18933 -0.00000 -0.00004 -0.00030 -0.00034 0.18899 D91 0.19801 -0.00000 -0.00005 -0.00043 -0.00048 0.19753 D92 -2.94344 -0.00000 -0.00010 -0.00027 -0.00036 -2.94380 D93 3.14085 0.00000 -0.00001 0.00007 0.00006 3.14091 D94 -0.00124 -0.00000 0.00003 -0.00009 -0.00006 -0.00130 D95 -0.00255 -0.00000 -0.00001 0.00002 0.00001 -0.00254 D96 3.13854 -0.00000 0.00003 -0.00013 -0.00011 3.13844 D97 3.14017 -0.00000 0.00003 -0.00016 -0.00013 3.14004 D98 -0.00092 0.00000 -0.00001 -0.00000 -0.00001 -0.00093 D99 -0.00162 -0.00000 0.00000 -0.00004 -0.00004 -0.00166 D100 3.14047 0.00000 -0.00004 0.00012 0.00008 3.14056 D101 -3.13297 -0.00000 -0.00004 0.00009 0.00005 -3.13292 D102 0.02239 -0.00000 -0.00003 0.00004 0.00001 0.02240 D103 0.00848 -0.00000 0.00002 -0.00008 -0.00006 0.00842 D104 -3.11934 -0.00000 0.00002 -0.00012 -0.00010 -3.11944 D105 3.13466 0.00000 0.00004 -0.00009 -0.00005 3.13460 D106 -0.00434 0.00000 0.00003 -0.00008 -0.00005 -0.00439 D107 -0.00680 0.00000 -0.00002 0.00007 0.00006 -0.00674 D108 3.13739 0.00000 -0.00002 0.00008 0.00006 3.13745 D109 -0.00454 0.00000 -0.00001 0.00005 0.00004 -0.00449 D110 -3.13927 -0.00000 0.00000 -0.00001 -0.00001 -3.13929 D111 3.12346 0.00000 -0.00001 0.00010 0.00008 3.12354 D112 -0.01128 0.00000 -0.00000 0.00003 0.00003 -0.01125 D113 0.00121 -0.00000 0.00001 -0.00005 -0.00004 0.00117 D114 -3.13882 0.00000 -0.00001 0.00002 0.00001 -3.13880 D115 3.14017 -0.00000 0.00002 -0.00005 -0.00004 3.14013 D116 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00015 D117 -0.00117 -0.00000 0.00000 -0.00003 -0.00002 -0.00119 D118 -3.13944 -0.00000 0.00002 -0.00010 -0.00008 -3.13952 D119 3.13361 0.00000 -0.00001 0.00004 0.00004 3.13364 D120 -0.00466 -0.00000 0.00001 -0.00003 -0.00002 -0.00469 D121 0.00282 0.00000 -0.00000 0.00002 0.00002 0.00284 D122 3.14109 0.00000 -0.00002 0.00010 0.00008 3.14117 D123 -3.14032 -0.00000 0.00001 -0.00004 -0.00003 -3.14036 D124 -0.00205 0.00000 -0.00000 0.00003 0.00003 -0.00203 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.010282 0.000006 NO RMS Displacement 0.002235 0.000004 NO Predicted change in Energy=-3.727959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752687 -1.559281 2.612203 2 9 0 -3.552478 -0.913344 1.745346 3 9 0 -6.942971 -0.982830 -1.478566 4 8 0 -0.785091 0.298624 -1.229375 5 7 0 -2.194123 2.003799 0.778887 6 7 0 1.566894 -1.040852 0.239735 7 7 0 -1.985988 2.740236 -0.331981 8 7 0 -3.817672 3.468347 0.761408 9 7 0 8.690970 0.795093 -1.723175 10 6 0 -1.505599 -0.183385 -0.121485 11 6 0 -0.868813 -1.542956 0.286488 12 6 0 -1.380091 0.831993 1.039789 13 6 0 -2.976948 -0.398918 -0.489118 14 6 0 -0.781671 -2.493582 -0.910148 15 6 0 0.496191 -1.355899 0.897868 16 6 0 -3.934104 -0.758527 0.457565 17 6 0 -3.423540 -0.244372 -1.802095 18 6 0 2.665532 -0.936050 1.068964 19 6 0 -5.270673 -0.960603 0.161430 20 6 0 -4.756498 -0.438573 -2.153040 21 6 0 -3.295586 2.440516 1.408730 22 6 0 2.411252 -1.179105 2.391243 23 6 0 -5.655422 -0.793347 -1.160320 24 6 0 3.969796 -0.574272 0.482640 25 6 0 -2.983241 3.607522 -0.297486 26 6 0 5.154822 -0.669865 1.223992 27 6 0 4.027794 -0.125139 -0.842779 28 6 0 6.371045 -0.316352 0.661694 29 6 0 5.239850 0.229355 -1.415961 30 6 0 6.415015 0.135684 -0.662628 31 6 0 7.674997 0.501394 -1.251768 32 1 0 -1.522984 -1.974687 1.051404 33 1 0 -0.334388 1.139297 1.119135 34 1 0 -1.708127 0.407283 1.988484 35 1 0 -0.118604 -2.074057 -1.667360 36 1 0 -1.770110 -2.649662 -1.348274 37 1 0 -0.385109 -3.459594 -0.590603 38 1 0 -1.019754 1.235983 -1.346260 39 1 0 -2.698251 0.026737 -2.560241 40 1 0 -5.980131 -1.235192 0.931743 41 1 0 -5.100601 -0.319584 -3.173197 42 1 0 -3.663512 1.988322 2.319292 43 1 0 3.089962 -1.148066 3.230569 44 1 0 -3.104989 4.364182 -1.059056 45 1 0 5.133294 -1.034949 2.245115 46 1 0 3.109468 -0.056345 -1.413934 47 1 0 7.286583 -0.393433 1.237184 48 1 0 5.282516 0.579267 -2.441277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438820 0.000000 3 F 8.734405 4.679089 0.000000 4 O 4.535890 4.239843 6.294737 0.000000 5 N 4.973959 3.359895 6.047115 2.987659 0.000000 6 N 2.561310 5.337706 8.681804 3.079661 4.868864 7 N 5.886799 4.485290 6.304566 2.865125 1.348958 8 N 7.042064 4.498631 5.882003 4.817355 2.186577 9 N 9.346386 12.839448 15.736612 9.501897 11.234168 10 C 3.803419 2.864893 5.660900 1.406729 2.463434 11 C 2.835221 3.118772 6.350162 2.386685 3.818163 12 C 3.569231 2.874592 6.370348 2.405747 1.450465 13 C 4.987465 2.364043 4.129080 2.416357 2.827313 14 C 3.954002 4.150443 6.369230 2.810397 5.007423 15 C 1.745307 4.160024 7.818424 2.984007 4.305753 16 C 5.220122 1.352030 3.584996 3.725536 3.280431 17 C 6.217386 3.612269 3.610593 2.753955 3.636923 18 C 2.535544 6.254731 9.940595 4.325920 5.687100 19 C 6.530357 2.337352 2.342362 4.862144 4.316722 20 C 7.369847 4.107613 2.351976 4.143513 4.596428 21 C 5.816806 3.380486 5.775742 4.224913 1.341882 22 C 1.715866 6.004489 10.124990 5.050659 5.825808 23 C 7.475456 3.588825 1.339764 4.991722 4.854393 24 C 3.981843 7.635051 11.095121 5.128537 6.687907 25 C 7.008516 4.993539 6.176225 4.080330 2.086436 26 C 4.700743 8.726292 12.399933 6.499195 7.832853 27 C 4.971920 8.048614 11.022592 4.846947 6.773066 28 C 6.075797 10.000351 13.501404 7.427288 8.874623 29 C 6.289671 9.413005 12.243138 6.028227 7.951727 30 C 6.757173 10.307751 13.429543 7.224214 8.926649 31 C 8.191156 11.706425 14.694875 8.462547 10.187262 32 H 2.790580 2.393084 6.063067 3.303692 4.043889 33 H 3.270062 3.868021 7.411129 2.534830 2.078881 34 H 3.211230 2.281404 6.430897 3.349391 2.061111 35 H 4.397590 4.978484 6.913638 2.503128 5.188526 36 H 4.820665 3.970154 5.436340 3.110754 5.134130 37 H 3.894065 4.687460 7.066002 3.833043 5.915800 38 H 5.159891 4.537877 6.326542 0.973330 2.546553 39 H 6.417056 4.489047 4.495208 2.346339 3.913144 40 H 6.946929 2.580511 2.607745 5.831936 4.984805 41 H 8.322780 5.190501 2.589594 4.773285 5.428138 42 H 5.672221 2.959968 5.831494 4.871697 2.128895 43 H 2.452413 6.810507 11.084358 6.082767 6.623183 44 H 7.965376 5.993096 6.595198 4.683983 3.127158 45 H 4.427121 8.700989 12.637432 6.991264 8.066898 46 H 4.901328 7.422737 10.095250 3.915054 6.097601 47 H 6.778029 10.863415 14.498375 8.468457 9.789818 48 H 7.115504 9.890036 12.362422 6.193812 8.264313 6 7 8 9 10 6 N 0.000000 7 N 5.219814 0.000000 8 N 7.042626 2.254043 0.000000 9 N 7.614208 10.941501 13.030179 0.000000 10 C 3.210288 2.970293 4.411386 10.367876 0.000000 11 C 2.487360 4.469487 5.833908 10.044634 1.555755 12 C 3.582228 2.426985 3.601342 10.443256 1.547676 13 C 4.646483 3.295600 4.150467 11.793594 1.531821 14 C 2.991390 5.401621 6.896086 10.060185 2.546188 15 C 1.295685 4.944903 6.473128 8.868542 2.533976 16 C 5.512544 4.081652 4.239380 12.905885 2.561976 17 C 5.450494 3.624318 4.528926 12.159279 2.550817 18 C 1.380438 6.092156 7.843803 6.862857 4.402500 19 C 6.838486 4.972808 4.699658 14.197242 3.854853 20 C 6.787740 4.593127 4.963812 13.510778 3.841964 21 C 6.093455 2.198853 1.322133 12.497751 3.525687 22 C 2.315392 6.489445 7.940697 7.762780 4.758884 23 C 7.360928 5.161114 5.023186 14.445030 4.321141 24 C 2.459804 6.864469 8.778675 5.387974 5.522473 25 C 6.526846 1.322077 1.355323 12.092541 4.072515 26 C 3.738933 8.064801 9.891634 4.830760 6.812355 27 C 2.840140 6.681083 8.777123 4.833956 5.580511 28 C 4.876762 8.953777 10.869399 3.507844 7.916601 29 C 4.224377 7.726077 9.862591 3.510651 6.880923 30 C 5.069790 8.801697 10.855524 2.596065 7.945487 31 C 6.473950 9.959572 12.038984 1.157879 9.275226 32 H 3.328394 4.935446 5.914077 10.940514 2.141199 33 H 3.023453 2.719655 4.205438 9.468595 2.158787 34 H 3.985095 3.302186 3.914845 11.048440 2.200426 35 H 2.746894 5.333645 7.092267 9.265190 2.808580 36 H 4.030588 5.489122 6.787732 11.020031 2.767219 37 H 3.217155 6.408400 7.849000 10.087631 3.494155 38 H 3.793429 2.055516 4.153800 9.728032 1.936679 39 H 5.212588 3.582672 4.912345 11.445759 2.722885 40 H 7.581177 5.775310 5.179626 15.046989 4.715615 41 H 7.524880 5.209205 5.610298 13.912314 4.717577 42 H 6.391996 3.226254 2.154355 13.053680 3.915392 43 H 3.358023 7.319558 8.667378 7.725720 5.769408 44 H 7.261387 2.101904 2.150471 12.341964 4.910952 45 H 4.091551 8.460356 10.129208 5.635019 7.099356 46 H 2.466457 5.912289 8.070987 5.654533 4.794310 47 H 5.841994 9.912756 11.766230 3.485488 8.899020 48 H 4.859882 7.870836 10.070620 3.489959 7.213985 11 12 13 14 15 11 C 0.000000 12 C 2.543472 0.000000 13 C 2.520837 2.530346 0.000000 14 C 1.530758 3.901257 3.063351 0.000000 15 C 1.507319 2.885731 3.860341 2.489212 0.000000 16 C 3.168692 3.064592 1.393440 3.849531 4.492019 17 C 3.546143 3.662043 1.395435 3.582456 4.887698 18 C 3.670449 4.415189 5.878240 4.269191 2.216210 19 C 4.441976 4.372819 2.449465 4.863069 5.827119 20 C 4.720705 4.817533 2.436598 4.644039 6.143312 21 C 4.797573 2.528357 3.430123 6.003523 5.389928 22 C 3.914231 4.499468 6.159372 4.777215 2.434929 23 C 5.056362 5.075496 2.789321 5.167865 6.511140 24 C 4.938517 5.559612 7.016574 5.310371 3.584590 25 C 5.598148 3.473033 4.011026 6.515039 6.178258 26 C 6.158358 6.707801 8.314676 6.566768 4.720152 27 C 5.221322 5.805634 7.019005 5.361437 4.125148 28 C 7.352610 7.844855 9.418925 7.640181 5.970791 29 C 6.584465 7.086430 8.292739 6.627891 5.510820 30 C 7.534773 8.009166 9.408765 7.665937 6.300194 31 C 8.918648 9.346398 10.717095 8.977852 7.720475 32 H 1.095184 2.810339 2.640126 2.160204 2.117437 33 H 2.858914 1.092806 3.454809 4.185195 2.639095 34 H 2.721153 1.089957 2.897996 4.204213 3.026098 35 H 2.159259 4.167149 3.516315 1.090426 2.733884 36 H 2.170157 4.239915 2.694523 1.092396 3.443124 37 H 2.162582 4.697434 4.011940 1.092039 2.723558 38 H 3.226631 2.446688 2.690391 3.762517 3.748607 39 H 3.730234 3.917423 2.132699 3.570447 4.906594 40 H 5.161071 5.044334 3.425976 5.656863 6.477536 41 H 5.601258 5.737384 3.423518 5.338615 6.997971 42 H 4.940907 2.861510 3.749327 6.230711 5.523350 43 H 4.949288 5.357380 7.155745 5.826276 3.494615 44 H 6.457960 4.456095 4.798786 7.242162 7.036858 45 H 6.334002 6.882039 8.582341 6.860766 4.839505 46 H 4.574731 5.192884 6.165800 4.618970 3.723236 47 H 8.290700 8.755105 10.407699 8.609203 6.866651 48 H 7.055733 7.521437 8.543214 6.968580 6.148468 16 17 18 19 20 16 C 0.000000 17 C 2.372993 0.000000 18 C 6.630273 6.767437 0.000000 19 C 1.383816 2.789322 7.987964 0.000000 20 C 2.755715 1.391997 8.106499 2.427687 0.000000 21 C 3.397984 4.187409 6.859415 4.126056 4.807247 22 C 6.646769 7.245868 1.368267 8.001985 8.519128 23 C 2.362562 2.386324 8.615587 1.386734 1.385431 24 C 7.906087 7.745338 1.475047 9.254117 9.116657 25 C 4.531736 4.158702 7.376983 5.129398 4.791494 26 C 9.121614 9.106401 2.508277 10.483535 10.473400 27 C 8.092212 7.513780 2.483565 9.389778 8.887003 28 C 10.316650 10.099967 3.778984 11.670257 11.478671 29 C 9.415277 8.684920 3.762995 10.694636 10.045715 30 C 10.447905 9.911609 4.266808 11.765892 11.285115 31 C 11.801714 11.137170 5.704979 13.104386 12.499517 32 H 2.764993 3.840385 4.315408 3.983163 4.804552 33 H 4.122786 4.471128 3.648164 5.449191 5.722924 34 H 2.942414 4.211388 4.666793 4.230954 5.211551 35 H 4.561136 3.780013 4.066195 5.579253 4.941736 36 H 3.394159 2.953846 5.334269 4.169660 3.801983 37 H 4.581461 4.586658 4.292883 5.538885 5.538666 38 H 3.965513 2.859620 4.912470 5.016815 4.173523 39 H 3.354270 1.083665 6.547386 3.872944 2.149118 40 H 2.153667 3.871919 8.651925 1.082641 3.412882 41 H 3.838726 2.167512 8.870669 3.399937 1.083183 42 H 3.329328 4.693436 7.083225 3.991928 5.204440 43 H 7.561666 8.280706 2.213059 8.908141 9.542200 44 H 5.406452 4.678927 8.119104 5.876488 5.195262 45 H 9.246051 9.498649 2.735500 10.610834 10.840084 46 H 7.321712 6.547229 2.671281 8.574743 7.909855 47 H 11.253662 11.134010 4.655840 12.616006 12.511253 48 H 9.753925 8.768257 4.633204 10.977936 10.094597 21 22 23 24 25 21 C 0.000000 22 C 6.828981 0.000000 23 C 4.756754 8.822337 0.000000 24 C 7.920377 2.537252 9.766889 0.000000 25 C 2.090607 7.696857 5.220410 8.151118 0.000000 26 C 9.006553 3.024728 11.070752 1.401081 9.318745 27 C 8.079838 3.766026 9.711437 1.400649 7.961452 28 C 10.079789 4.406318 12.173050 2.421689 10.189184 29 C 9.258606 4.947679 10.946150 2.421475 8.960034 30 C 10.193064 5.204317 12.116362 2.791912 10.025677 31 C 11.453914 6.618355 13.393461 4.230100 11.142564 32 H 4.771144 4.231587 4.833666 5.696954 5.925615 33 H 3.247419 3.812057 6.102821 4.676264 3.887849 34 H 2.643895 4.432620 5.190146 5.955655 4.134381 35 H 6.319566 4.865528 5.705581 4.856631 6.508689 36 H 5.986490 5.799165 4.310090 6.372284 6.459737 37 H 6.876010 4.680990 5.933772 5.333116 7.535273 38 H 3.770979 5.619019 5.063810 5.614045 3.252600 39 H 4.683575 7.216527 3.373007 7.354127 4.245386 40 H 4.576585 8.517546 2.162728 9.981962 5.826169 41 H 5.645377 9.387741 2.141016 9.782745 5.308021 42 H 1.081191 6.851316 4.879865 8.258788 3.151525 43 H 7.547997 1.079852 9.792215 2.941847 8.482134 44 H 3.134770 8.547602 5.754569 8.764573 1.080437 45 H 9.155568 2.729771 11.315995 2.161543 9.689969 46 H 7.431451 4.028333 8.799476 2.146021 7.196630 47 H 10.956414 5.071290 13.168274 3.406335 11.127988 48 H 9.584917 5.889760 11.097900 3.406343 9.060292 26 27 28 29 30 26 C 0.000000 27 C 2.416290 0.000000 28 C 1.385766 2.791205 0.000000 29 C 2.790193 1.386825 2.427766 0.000000 30 C 2.407557 2.408175 1.400035 1.399035 0.000000 31 C 3.721898 3.723158 2.455675 2.455791 1.438188 32 H 6.806280 6.149788 8.075744 7.528720 8.390674 33 H 5.780613 4.947377 6.876845 6.190867 7.052401 34 H 6.988903 6.418747 8.219308 7.739269 8.549128 35 H 6.175815 4.655194 7.115445 5.837974 6.969980 36 H 7.647930 6.343850 8.704178 7.578447 8.673208 37 H 6.462675 5.536776 7.556046 6.777147 7.692392 38 H 6.954411 5.252036 7.814443 6.340410 7.546774 39 H 8.745080 6.943517 9.630716 8.022710 9.309373 40 H 11.153125 10.224467 12.388250 11.556150 12.572230 41 H 11.163855 9.423176 12.095662 10.503053 11.794899 42 H 9.275164 8.580304 10.428398 9.814068 10.672433 43 H 2.918677 4.303263 4.249279 5.301844 5.278350 44 H 9.938733 8.430740 10.708108 9.319898 10.424386 45 H 1.084639 3.403670 2.134392 3.874699 3.386467 46 H 3.393897 1.083640 3.874755 2.149455 3.395288 47 H 2.149650 3.875297 1.084131 3.408249 2.156126 48 H 3.874382 2.150747 3.408146 1.084219 2.154742 31 32 33 34 35 31 C 0.000000 32 H 9.799921 0.000000 33 H 8.377252 3.333803 0.000000 34 H 9.927291 2.566355 1.782911 0.000000 35 H 8.218631 3.061672 4.258727 4.695617 0.000000 36 H 9.957335 2.505018 4.744008 4.525783 1.777810 37 H 9.005103 2.489156 4.906687 4.832681 1.774864 38 H 8.726239 4.038618 2.560711 3.504442 3.445510 39 H 10.466216 4.293126 4.512587 4.670767 3.444582 40 H 13.937216 4.519660 6.127620 4.697281 6.466570 41 H 12.945339 5.778058 6.577935 6.219338 5.492359 42 H 11.980202 4.679192 3.639271 2.536267 6.705422 43 H 6.620772 5.168302 4.627781 5.194569 5.928074 44 H 11.452789 6.865715 4.777094 5.186113 7.123162 45 H 4.587897 6.827452 5.990887 6.996494 6.630961 46 H 4.602329 5.587266 4.439160 5.916132 3.815211 47 H 2.673287 8.952282 7.774470 9.061479 8.130047 48 H 2.673007 8.064511 6.673812 8.277768 6.067221 36 37 38 39 40 36 H 0.000000 37 H 1.774340 0.000000 38 H 3.957433 4.798149 0.000000 39 H 3.081140 4.624349 2.398620 0.000000 40 H 4.992342 6.210457 5.991773 4.955518 0.000000 41 H 4.455533 6.226180 4.734005 2.503385 4.296795 42 H 6.208616 6.992511 4.581675 5.346905 4.205123 43 H 6.844041 5.658678 6.597031 8.271461 9.357286 44 H 7.145597 8.296304 3.770453 4.607865 6.601721 45 H 7.948379 6.661304 7.477640 9.249417 11.192554 46 H 5.526290 4.946922 4.327258 5.920348 9.461115 47 H 9.684981 8.461501 8.850107 10.690832 13.296900 48 H 7.833273 7.201344 6.430314 8.000755 11.896081 41 42 43 44 45 41 H 0.000000 42 H 6.128547 0.000000 43 H 10.429761 7.501785 0.000000 44 H 5.512687 4.167721 9.336122 0.000000 45 H 11.601830 9.302122 2.271370 10.389295 0.000000 46 H 8.400567 7.999432 4.771127 7.634558 4.294436 47 H 13.149115 11.258255 4.706876 11.657288 2.462543 48 H 10.447619 10.231318 6.321457 9.305178 4.958854 46 47 48 46 H 0.000000 47 H 4.958866 0.000000 48 H 2.486277 4.300408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894090 0.0618413 0.0598742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3476511098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000075 0.000085 -0.000190 Rot= 1.000000 -0.000017 0.000017 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1621 871. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912394 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016956 0.000000310 0.000011560 2 9 0.000004921 -0.000003390 -0.000019906 3 9 -0.000012441 -0.000005101 -0.000004809 4 8 0.000048438 -0.000017918 -0.000002132 5 7 -0.000001860 0.000005381 -0.000042754 6 7 0.000013813 0.000010469 -0.000043037 7 7 0.000027674 -0.000008863 0.000021126 8 7 -0.000075672 0.000040759 0.000013875 9 7 -0.000020200 0.000037507 -0.000101274 10 6 -0.000018370 0.000004477 0.000001662 11 6 -0.000011841 -0.000010337 -0.000010176 12 6 0.000011943 -0.000016425 0.000018601 13 6 0.000007848 -0.000001657 0.000012973 14 6 -0.000003608 0.000011251 0.000003211 15 6 -0.000012563 0.000000681 0.000018296 16 6 -0.000006217 -0.000001977 0.000010462 17 6 -0.000000667 -0.000007161 -0.000009691 18 6 -0.000000243 -0.000011989 -0.000000118 19 6 0.000009903 -0.000004571 0.000014173 20 6 -0.000000043 0.000009106 -0.000004686 21 6 0.000024760 0.000024577 -0.000011615 22 6 -0.000011489 -0.000005770 -0.000006441 23 6 0.000013063 0.000010277 0.000001370 24 6 -0.000017446 0.000011185 -0.000004114 25 6 0.000006141 -0.000043414 0.000047987 26 6 0.000003968 -0.000009602 0.000017505 27 6 -0.000003700 -0.000002417 -0.000011686 28 6 0.000050899 0.000001849 0.000013312 29 6 -0.000017697 0.000003653 -0.000009998 30 6 -0.000060718 0.000032964 -0.000108256 31 6 0.000059408 -0.000067792 0.000210907 32 1 -0.000003357 0.000008713 -0.000011255 33 1 -0.000003494 -0.000004747 0.000007376 34 1 0.000000904 0.000003312 -0.000000330 35 1 0.000001270 -0.000000772 -0.000011479 36 1 0.000006265 0.000003378 0.000001296 37 1 0.000000151 0.000004062 -0.000001830 38 1 -0.000022277 -0.000001923 -0.000001696 39 1 -0.000010526 0.000001223 -0.000003392 40 1 -0.000003393 -0.000002051 0.000000635 41 1 0.000001289 0.000003348 -0.000003845 42 1 0.000006512 0.000002218 -0.000003794 43 1 -0.000004022 -0.000006626 0.000004623 44 1 0.000001267 -0.000005409 0.000009524 45 1 0.000006989 0.000005081 -0.000013527 46 1 0.000007447 0.000004707 -0.000000715 47 1 -0.000003135 -0.000002374 0.000000681 48 1 -0.000006852 0.000001801 0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210907 RMS 0.000028029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227138 RMS 0.000018293 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= 2.40D-08 DEPred=-3.73D-07 R=-6.45D-02 Trust test=-6.45D-02 RLast= 7.18D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00311 0.00376 0.00513 0.00702 0.00900 Eigenvalues --- 0.00963 0.01087 0.01272 0.01416 0.01498 Eigenvalues --- 0.01578 0.01702 0.01738 0.01786 0.02004 Eigenvalues --- 0.02088 0.02100 0.02145 0.02150 0.02155 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02209 Eigenvalues --- 0.02215 0.02236 0.02238 0.02270 0.02273 Eigenvalues --- 0.02285 0.02388 0.02414 0.02495 0.02544 Eigenvalues --- 0.02605 0.02646 0.03901 0.04878 0.04995 Eigenvalues --- 0.05446 0.05484 0.05633 0.05716 0.05885 Eigenvalues --- 0.06593 0.06931 0.07761 0.09186 0.12328 Eigenvalues --- 0.13960 0.15816 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16019 0.16025 0.16059 0.16160 0.16820 Eigenvalues --- 0.17166 0.18901 0.19886 0.21492 0.22153 Eigenvalues --- 0.22473 0.22655 0.23241 0.23559 0.23791 Eigenvalues --- 0.24085 0.24195 0.24594 0.24899 0.24985 Eigenvalues --- 0.25000 0.25127 0.25461 0.25697 0.26705 Eigenvalues --- 0.27722 0.28561 0.28812 0.29281 0.29706 Eigenvalues --- 0.30821 0.31787 0.32625 0.33565 0.34373 Eigenvalues --- 0.34460 0.34569 0.34609 0.34836 0.35146 Eigenvalues --- 0.35375 0.35451 0.35481 0.35504 0.35563 Eigenvalues --- 0.35626 0.35706 0.35863 0.36016 0.36057 Eigenvalues --- 0.36481 0.38802 0.39868 0.41897 0.42445 Eigenvalues --- 0.42985 0.43469 0.45128 0.45483 0.46112 Eigenvalues --- 0.46611 0.46819 0.47214 0.47417 0.47618 Eigenvalues --- 0.47899 0.48132 0.48816 0.49352 0.52565 Eigenvalues --- 0.52793 0.53453 0.54864 0.56576 0.60496 Eigenvalues --- 0.62096 0.65639 1.29554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.81771420D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61691 0.59983 0.00927 -0.11978 -0.07612 RFO-DIIS coefs: 0.00319 -0.00443 -0.02886 Iteration 1 RMS(Cart)= 0.00081565 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29815 0.00001 -0.00012 0.00008 -0.00005 3.29811 R2 3.24252 -0.00002 0.00001 -0.00002 -0.00001 3.24251 R3 2.55497 -0.00002 -0.00003 0.00001 -0.00002 2.55495 R4 2.53179 0.00001 0.00005 -0.00003 0.00002 2.53180 R5 2.65833 0.00001 0.00012 -0.00010 0.00002 2.65835 R6 1.83933 0.00000 0.00001 -0.00000 0.00001 1.83933 R7 2.54916 -0.00005 0.00006 -0.00009 -0.00002 2.54914 R8 2.74098 0.00002 0.00009 -0.00007 0.00002 2.74100 R9 2.53579 0.00002 -0.00008 0.00008 -0.00000 2.53579 R10 2.44849 0.00003 0.00001 0.00001 0.00003 2.44852 R11 2.60865 0.00001 -0.00006 0.00005 -0.00001 2.60864 R12 2.49836 0.00001 0.00001 0.00000 0.00001 2.49837 R13 2.49847 0.00001 0.00007 -0.00006 0.00001 2.49848 R14 2.56119 0.00000 -0.00005 0.00004 -0.00000 2.56119 R15 2.18807 0.00003 -0.00002 0.00002 0.00001 2.18808 R16 2.93995 -0.00003 -0.00004 0.00001 -0.00003 2.93992 R17 2.92468 0.00003 -0.00000 0.00004 0.00003 2.92472 R18 2.89472 -0.00000 -0.00023 0.00025 0.00003 2.89475 R19 2.89271 -0.00001 -0.00004 0.00004 -0.00000 2.89271 R20 2.84842 -0.00000 0.00003 -0.00002 0.00001 2.84843 R21 2.06960 -0.00001 0.00009 -0.00010 -0.00001 2.06959 R22 2.06510 -0.00000 -0.00001 0.00001 -0.00000 2.06510 R23 2.05972 -0.00000 0.00005 -0.00006 -0.00001 2.05971 R24 2.63322 -0.00001 -0.00010 0.00013 0.00003 2.63325 R25 2.63699 0.00002 -0.00009 0.00009 -0.00000 2.63699 R26 2.06061 0.00001 -0.00003 0.00003 0.00000 2.06061 R27 2.06433 -0.00001 0.00004 -0.00004 -0.00001 2.06432 R28 2.06366 -0.00000 0.00002 -0.00002 -0.00001 2.06365 R29 2.61503 -0.00001 0.00002 -0.00004 -0.00001 2.61502 R30 2.63049 -0.00000 0.00004 -0.00003 0.00001 2.63051 R31 2.04783 -0.00000 0.00001 -0.00002 -0.00000 2.04783 R32 2.58565 0.00001 0.00002 -0.00001 0.00001 2.58566 R33 2.78743 -0.00000 -0.00003 0.00004 0.00002 2.78745 R34 2.62055 0.00001 -0.00002 0.00004 0.00002 2.62056 R35 2.04590 0.00000 -0.00002 0.00002 0.00001 2.04590 R36 2.61809 0.00001 -0.00002 0.00001 -0.00001 2.61807 R37 2.04692 0.00000 -0.00002 0.00003 0.00000 2.04692 R38 2.04315 -0.00001 0.00001 -0.00002 -0.00001 2.04315 R39 2.04063 0.00000 -0.00002 0.00002 0.00000 2.04063 R40 2.64766 0.00002 -0.00003 0.00005 0.00002 2.64768 R41 2.64684 0.00001 -0.00011 0.00013 0.00002 2.64686 R42 2.04173 -0.00001 0.00002 -0.00002 -0.00000 2.04173 R43 2.61872 0.00000 0.00002 -0.00003 -0.00001 2.61871 R44 2.04967 -0.00001 0.00002 -0.00002 -0.00001 2.04966 R45 2.62072 -0.00001 0.00006 -0.00006 -0.00001 2.62071 R46 2.04778 -0.00001 0.00003 -0.00004 -0.00001 2.04777 R47 2.64568 0.00000 -0.00006 0.00008 0.00002 2.64570 R48 2.04871 -0.00000 -0.00001 0.00001 0.00000 2.04871 R49 2.64379 0.00002 -0.00004 0.00005 0.00001 2.64380 R50 2.04888 -0.00000 -0.00002 0.00002 0.00000 2.04888 R51 2.71778 -0.00002 0.00006 -0.00008 -0.00002 2.71776 A1 1.56054 -0.00000 0.00003 -0.00002 0.00001 1.56055 A2 1.87661 -0.00002 0.00011 -0.00023 -0.00012 1.87650 A3 2.09738 0.00001 0.00011 -0.00009 0.00002 2.09740 A4 1.91294 -0.00000 -0.00008 0.00010 0.00002 1.91296 A5 2.26421 -0.00000 -0.00004 -0.00001 -0.00004 2.26417 A6 1.95089 -0.00002 0.00001 -0.00003 -0.00002 1.95087 A7 1.79288 -0.00002 0.00018 -0.00023 -0.00005 1.79283 A8 1.79183 -0.00006 0.00016 -0.00022 -0.00006 1.79177 A9 1.87163 -0.00001 0.00029 -0.00037 -0.00009 1.87155 A10 1.90139 0.00001 0.00021 -0.00028 -0.00007 1.90132 A11 1.92961 0.00001 0.00005 -0.00002 0.00004 1.92965 A12 1.92131 -0.00000 0.00000 0.00001 0.00002 1.92132 A13 1.91041 -0.00001 -0.00027 0.00028 0.00001 1.91042 A14 1.92867 0.00000 -0.00026 0.00035 0.00009 1.92876 A15 1.94015 0.00000 0.00002 -0.00002 -0.00000 1.94014 A16 1.94828 -0.00000 0.00016 -0.00018 -0.00002 1.94826 A17 1.85789 -0.00001 -0.00005 0.00004 -0.00001 1.85788 A18 1.92047 -0.00000 0.00007 -0.00007 -0.00001 1.92046 A19 1.91259 0.00000 -0.00015 0.00016 0.00001 1.91260 A20 1.88236 0.00001 -0.00005 0.00008 0.00003 1.88239 A21 1.92788 0.00003 0.00010 -0.00011 -0.00001 1.92788 A22 1.89960 -0.00001 0.00009 -0.00006 0.00002 1.89962 A23 1.87806 -0.00001 -0.00011 0.00008 -0.00003 1.87803 A24 1.89291 -0.00001 -0.00002 0.00000 -0.00002 1.89289 A25 1.95308 -0.00000 -0.00008 0.00012 0.00005 1.95313 A26 1.91173 0.00000 0.00002 -0.00003 -0.00001 1.91172 A27 2.13299 -0.00003 -0.00028 0.00025 -0.00003 2.13296 A28 2.11488 0.00003 0.00018 -0.00015 0.00003 2.11491 A29 2.03531 -0.00000 0.00010 -0.00010 0.00000 2.03531 A30 1.91616 0.00001 -0.00004 0.00007 0.00003 1.91619 A31 1.92917 -0.00000 -0.00002 0.00001 -0.00001 1.92916 A32 1.91907 -0.00001 0.00004 -0.00005 -0.00001 1.91906 A33 1.90358 -0.00000 0.00000 -0.00001 -0.00000 1.90358 A34 1.89939 -0.00000 0.00001 -0.00001 -0.00001 1.89939 A35 1.89605 0.00000 0.00001 -0.00001 -0.00000 1.89605 A36 1.98867 0.00001 -0.00000 0.00001 0.00001 1.98868 A37 2.11418 -0.00000 -0.00002 0.00006 0.00004 2.11422 A38 2.18033 -0.00001 0.00002 -0.00007 -0.00005 2.18029 A39 2.07461 -0.00002 -0.00016 0.00016 -0.00000 2.07460 A40 2.04849 0.00001 0.00020 -0.00019 0.00001 2.04850 A41 2.16006 0.00001 -0.00004 0.00003 -0.00000 2.16005 A42 2.12731 -0.00000 -0.00006 0.00006 0.00000 2.12731 A43 2.06210 0.00001 0.00006 -0.00002 0.00003 2.06214 A44 2.09373 -0.00001 0.00000 -0.00004 -0.00003 2.09370 A45 2.00327 0.00001 0.00001 -0.00000 0.00001 2.00328 A46 2.07551 0.00001 -0.00006 0.00009 0.00003 2.07554 A47 2.20437 -0.00001 0.00005 -0.00009 -0.00004 2.20433 A48 2.04242 -0.00001 -0.00002 0.00002 -0.00001 2.04241 A49 2.11496 0.00000 -0.00001 0.00003 0.00001 2.11498 A50 2.12580 0.00000 0.00004 -0.00004 -0.00001 2.12579 A51 2.06735 -0.00000 -0.00001 0.00000 -0.00001 2.06733 A52 2.12507 -0.00000 -0.00002 0.00001 -0.00001 2.12506 A53 2.09077 0.00000 0.00004 -0.00002 0.00002 2.09079 A54 1.92552 0.00004 -0.00004 0.00006 0.00002 1.92554 A55 2.13946 -0.00002 0.00005 -0.00004 0.00001 2.13948 A56 2.21818 -0.00002 -0.00001 -0.00002 -0.00003 2.21814 A57 1.92137 0.00001 -0.00005 0.00004 -0.00001 1.92136 A58 2.11042 -0.00001 -0.00000 -0.00001 -0.00002 2.11040 A59 2.25135 0.00000 0.00005 -0.00002 0.00003 2.25138 A60 2.06688 -0.00000 -0.00003 0.00001 -0.00002 2.06686 A61 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A62 2.13392 0.00000 0.00003 -0.00001 0.00002 2.13394 A63 2.11859 -0.00001 0.00009 -0.00012 -0.00003 2.11856 A64 2.08450 0.00001 -0.00004 0.00007 0.00002 2.08452 A65 2.08009 0.00000 -0.00005 0.00005 0.00000 2.08010 A66 2.00141 0.00005 -0.00022 0.00029 0.00007 2.00147 A67 2.12471 -0.00003 0.00013 -0.00018 -0.00005 2.12467 A68 2.15705 -0.00002 0.00009 -0.00011 -0.00002 2.15703 A69 2.10622 0.00000 0.00003 -0.00003 0.00000 2.10622 A70 2.09939 0.00000 -0.00002 0.00003 0.00001 2.09941 A71 2.07749 -0.00001 -0.00001 -0.00001 -0.00002 2.07748 A72 2.10512 -0.00000 0.00001 -0.00001 -0.00000 2.10512 A73 2.07605 0.00001 -0.00002 0.00005 0.00003 2.07607 A74 2.10201 -0.00000 0.00001 -0.00004 -0.00002 2.10199 A75 2.08720 -0.00002 0.00004 -0.00005 -0.00002 2.08718 A76 2.10324 0.00000 0.00001 -0.00002 -0.00001 2.10323 A77 2.09273 0.00001 -0.00005 0.00008 0.00002 2.09275 A78 2.08801 -0.00001 0.00005 -0.00007 -0.00001 2.08800 A79 2.10335 -0.00000 -0.00001 -0.00000 -0.00001 2.10334 A80 2.09182 0.00001 -0.00004 0.00007 0.00003 2.09185 A81 2.09970 0.00002 -0.00008 0.00011 0.00002 2.09972 A82 2.09106 -0.00006 0.00003 -0.00008 -0.00005 2.09101 A83 2.09243 0.00004 0.00006 -0.00003 0.00002 2.09245 A84 3.13867 0.00023 0.00149 0.00137 0.00286 3.14153 A85 3.14155 -0.00001 -0.00005 -0.00000 -0.00006 3.14149 D1 0.00628 -0.00000 0.00000 -0.00004 -0.00004 0.00624 D2 -3.13642 -0.00000 -0.00003 0.00002 -0.00001 -3.13643 D3 -0.00634 0.00000 0.00016 -0.00016 0.00000 -0.00634 D4 3.12604 0.00000 -0.00002 0.00006 0.00003 3.12608 D5 -2.89204 -0.00001 -0.00075 0.00004 -0.00071 -2.89275 D6 -0.81307 -0.00002 -0.00047 -0.00031 -0.00078 -0.81385 D7 1.30955 -0.00000 -0.00062 -0.00007 -0.00069 1.30885 D8 3.02855 -0.00000 -0.00023 0.00017 -0.00005 3.02850 D9 0.01466 -0.00001 -0.00020 0.00012 -0.00009 0.01458 D10 -1.02149 -0.00000 -0.00002 0.00030 0.00029 -1.02120 D11 1.05487 0.00000 0.00007 0.00020 0.00027 1.05514 D12 3.12509 -0.00001 0.00008 0.00017 0.00025 3.12534 D13 1.96346 0.00000 -0.00005 0.00038 0.00033 1.96379 D14 -2.24337 0.00001 0.00004 0.00028 0.00032 -2.24305 D15 -0.17315 -0.00000 0.00005 0.00025 0.00030 -0.17285 D16 -0.02059 0.00001 0.00025 -0.00015 0.00010 -0.02049 D17 3.12756 0.00001 -0.00006 0.00013 0.00007 3.12763 D18 -3.01852 0.00000 0.00026 -0.00021 0.00005 -3.01846 D19 0.12964 -0.00000 -0.00005 0.00007 0.00003 0.12966 D20 -0.00428 0.00000 -0.00017 0.00023 0.00006 -0.00421 D21 3.13847 0.00000 -0.00013 0.00016 0.00003 3.13850 D22 -0.00084 -0.00000 0.00030 -0.00036 -0.00006 -0.00089 D23 -3.13462 0.00000 0.00009 -0.00013 -0.00005 -3.13467 D24 -0.00443 0.00000 0.00010 -0.00005 0.00005 -0.00438 D25 3.13181 0.00000 0.00001 0.00004 0.00004 3.13185 D26 0.01649 -0.00001 -0.00017 0.00010 -0.00006 0.01643 D27 -3.13203 -0.00000 0.00016 -0.00019 -0.00004 -3.13206 D28 -0.00739 0.00000 0.00004 -0.00003 0.00001 -0.00738 D29 3.13967 0.00000 0.00013 -0.00012 0.00001 3.13968 D30 -0.92083 0.00000 -0.00046 -0.00007 -0.00053 -0.92136 D31 1.23075 -0.00000 -0.00024 -0.00031 -0.00056 1.23019 D32 -3.00263 0.00000 -0.00025 -0.00029 -0.00054 -3.00316 D33 -2.98693 -0.00000 -0.00088 0.00048 -0.00041 -2.98734 D34 -0.83535 -0.00000 -0.00067 0.00023 -0.00043 -0.83579 D35 1.21446 -0.00000 -0.00067 0.00026 -0.00041 1.21404 D36 1.17307 0.00000 -0.00038 -0.00015 -0.00053 1.17254 D37 -2.95854 -0.00000 -0.00016 -0.00039 -0.00056 -2.95910 D38 -0.90873 0.00000 -0.00017 -0.00037 -0.00054 -0.90927 D39 1.29128 0.00001 0.00000 0.00017 0.00017 1.29145 D40 -0.78914 0.00001 -0.00015 0.00031 0.00016 -0.78898 D41 -2.89990 0.00001 -0.00012 0.00027 0.00016 -2.89974 D42 -2.94420 0.00000 0.00048 -0.00044 0.00004 -2.94417 D43 1.25857 -0.00000 0.00032 -0.00030 0.00003 1.25859 D44 -0.85219 0.00000 0.00036 -0.00034 0.00002 -0.85217 D45 -0.83191 -0.00001 -0.00004 0.00015 0.00011 -0.83180 D46 -2.91233 -0.00001 -0.00019 0.00029 0.00010 -2.91223 D47 1.26010 -0.00001 -0.00015 0.00025 0.00010 1.26019 D48 -3.04006 -0.00001 0.00024 -0.00001 0.00023 -3.03983 D49 0.10340 -0.00001 0.00046 -0.00019 0.00027 0.10367 D50 1.18512 -0.00000 0.00002 0.00028 0.00031 1.18543 D51 -1.95460 0.00000 0.00024 0.00011 0.00035 -1.95425 D52 -0.93363 0.00001 0.00037 -0.00014 0.00023 -0.93340 D53 2.20984 0.00001 0.00059 -0.00032 0.00027 2.21010 D54 1.10815 -0.00000 0.00007 -0.00016 -0.00009 1.10806 D55 -0.99258 -0.00000 0.00010 -0.00020 -0.00010 -0.99268 D56 -3.08583 0.00000 0.00007 -0.00016 -0.00009 -3.08592 D57 -1.05927 0.00000 -0.00020 0.00014 -0.00006 -1.05933 D58 3.12318 0.00000 -0.00016 0.00010 -0.00007 3.12311 D59 1.02993 0.00000 -0.00019 0.00014 -0.00005 1.02988 D60 -3.12624 -0.00000 -0.00008 -0.00002 -0.00009 -3.12633 D61 1.05622 -0.00001 -0.00004 -0.00006 -0.00011 1.05611 D62 -1.03703 -0.00000 -0.00007 -0.00002 -0.00009 -1.03712 D63 1.86272 -0.00000 -0.00028 0.00010 -0.00018 1.86254 D64 -1.28010 -0.00000 -0.00032 0.00016 -0.00015 -1.28025 D65 -2.25775 -0.00000 -0.00010 -0.00011 -0.00021 -2.25796 D66 0.88261 -0.00000 -0.00013 -0.00004 -0.00018 0.88243 D67 -0.17228 0.00000 -0.00028 0.00010 -0.00018 -0.17245 D68 2.96809 0.00000 -0.00031 0.00016 -0.00015 2.96794 D69 0.00808 -0.00000 -0.00002 0.00006 0.00004 0.00811 D70 3.14099 0.00000 0.00011 -0.00010 0.00002 3.14101 D71 -3.13531 -0.00000 -0.00023 0.00023 0.00000 -3.13531 D72 -0.00239 -0.00000 -0.00010 0.00007 -0.00002 -0.00241 D73 3.13978 0.00000 -0.00012 0.00010 -0.00001 3.13977 D74 0.00721 -0.00000 -0.00009 0.00007 -0.00002 0.00719 D75 -0.00004 0.00000 0.00009 -0.00006 0.00002 -0.00002 D76 -3.13261 0.00000 0.00011 -0.00010 0.00002 -3.13260 D77 3.13608 0.00000 0.00018 -0.00019 -0.00002 3.13607 D78 -0.00367 0.00000 0.00012 -0.00014 -0.00001 -0.00368 D79 0.00304 -0.00000 0.00004 -0.00004 0.00001 0.00305 D80 -3.13671 -0.00000 -0.00001 0.00002 0.00001 -3.13670 D81 0.00163 -0.00000 -0.00003 0.00002 -0.00001 0.00161 D82 -3.13986 0.00000 -0.00005 0.00005 0.00000 -3.13986 D83 3.13404 -0.00000 -0.00006 0.00005 -0.00000 3.13403 D84 -0.00745 0.00000 -0.00008 0.00009 0.00001 -0.00744 D85 0.00550 0.00000 -0.00030 0.00033 0.00003 0.00553 D86 -3.12593 0.00000 -0.00009 0.00009 -0.00000 -3.12593 D87 3.13862 -0.00000 -0.00006 0.00008 0.00002 3.13863 D88 0.00719 -0.00000 0.00014 -0.00016 -0.00002 0.00717 D89 -2.95286 -0.00000 0.00012 -0.00034 -0.00023 -2.95308 D90 0.18899 -0.00000 0.00011 -0.00034 -0.00024 0.18876 D91 0.19753 -0.00000 -0.00013 -0.00008 -0.00021 0.19732 D92 -2.94380 -0.00000 -0.00014 -0.00009 -0.00022 -2.94403 D93 3.14091 -0.00000 0.00003 -0.00005 -0.00001 3.14090 D94 -0.00130 0.00000 0.00002 -0.00001 0.00001 -0.00129 D95 -0.00254 -0.00000 0.00009 -0.00010 -0.00002 -0.00255 D96 3.13844 0.00000 0.00007 -0.00007 0.00001 3.13845 D97 3.14004 0.00000 -0.00004 0.00006 0.00002 3.14006 D98 -0.00093 0.00000 -0.00003 0.00002 -0.00001 -0.00094 D99 -0.00166 0.00000 -0.00002 0.00002 0.00000 -0.00165 D100 3.14056 -0.00000 -0.00001 -0.00001 -0.00002 3.14054 D101 -3.13292 -0.00000 0.00000 -0.00002 -0.00002 -3.13294 D102 0.02240 -0.00000 0.00003 -0.00007 -0.00004 0.02236 D103 0.00842 0.00000 0.00001 -0.00002 -0.00001 0.00841 D104 -3.11944 -0.00000 0.00004 -0.00007 -0.00003 -3.11948 D105 3.13460 0.00000 -0.00001 0.00003 0.00002 3.13462 D106 -0.00439 0.00000 -0.00002 0.00004 0.00002 -0.00437 D107 -0.00674 -0.00000 -0.00002 0.00002 0.00001 -0.00673 D108 3.13745 0.00000 -0.00002 0.00004 0.00001 3.13747 D109 -0.00449 -0.00000 -0.00001 0.00001 0.00001 -0.00449 D110 -3.13929 -0.00000 0.00000 -0.00001 -0.00000 -3.13929 D111 3.12354 0.00000 -0.00003 0.00006 0.00003 3.12357 D112 -0.01125 0.00000 -0.00002 0.00004 0.00002 -0.01123 D113 0.00117 0.00000 0.00001 -0.00002 -0.00000 0.00117 D114 -3.13880 -0.00000 -0.00000 0.00001 0.00000 -3.13880 D115 3.14013 -0.00000 0.00002 -0.00003 -0.00001 3.14012 D116 0.00015 -0.00000 0.00000 -0.00001 -0.00000 0.00015 D117 -0.00119 0.00000 0.00000 -0.00001 -0.00000 -0.00119 D118 -3.13952 0.00000 0.00002 -0.00002 -0.00001 -3.13953 D119 3.13364 -0.00000 -0.00001 0.00002 0.00001 3.13365 D120 -0.00469 0.00000 0.00001 -0.00000 0.00000 -0.00468 D121 0.00284 -0.00000 -0.00001 0.00001 0.00000 0.00284 D122 3.14117 -0.00000 -0.00002 0.00003 0.00001 3.14118 D123 -3.14036 0.00000 0.00001 -0.00001 -0.00000 -3.14036 D124 -0.00203 -0.00000 -0.00000 0.00000 0.00000 -0.00203 Item Value Threshold Converged? Maximum Force 0.000227 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.006094 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-3.786568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752923 -1.558715 2.612570 2 9 0 -3.553217 -0.913034 1.745034 3 9 0 -6.942308 -0.983070 -1.480328 4 8 0 -0.784596 0.299126 -1.228436 5 7 0 -2.194647 2.003818 0.779601 6 7 0 1.566944 -1.040733 0.239940 7 7 0 -1.986543 2.740287 -0.331236 8 7 0 -3.818408 3.468162 0.762113 9 7 0 8.689655 0.794875 -1.726400 10 6 0 -1.505569 -0.183138 -0.120945 11 6 0 -0.868773 -1.542702 0.286974 12 6 0 -1.380523 0.832075 1.040548 13 6 0 -2.976753 -0.398774 -0.489232 14 6 0 -0.781702 -2.493311 -0.909679 15 6 0 0.496283 -1.355629 0.898246 16 6 0 -3.934300 -0.758377 0.457084 17 6 0 -3.422787 -0.244393 -1.802417 18 6 0 2.665666 -0.935902 1.069047 19 6 0 -5.270720 -0.960568 0.160391 20 6 0 -4.755588 -0.438713 -2.153922 21 6 0 -3.296150 2.440422 1.409452 22 6 0 2.411494 -1.178703 2.391398 23 6 0 -5.654902 -0.793450 -1.161551 24 6 0 3.969935 -0.574344 0.482578 25 6 0 -2.983947 3.607408 -0.296745 26 6 0 5.154956 -0.669700 1.223989 27 6 0 4.027959 -0.125686 -0.843012 28 6 0 6.371193 -0.316432 0.661585 29 6 0 5.240029 0.228562 -1.416309 30 6 0 6.415177 0.135123 -0.662911 31 6 0 7.675192 0.500574 -1.252120 32 1 0 -1.522901 -1.974428 1.051921 33 1 0 -0.334878 1.139486 1.120230 34 1 0 -1.708771 0.407216 1.989096 35 1 0 -0.118752 -2.073762 -1.666983 36 1 0 -1.770181 -2.649456 -1.347681 37 1 0 -0.385044 -3.459293 -0.590173 38 1 0 -1.019850 1.236309 -1.345573 39 1 0 -2.697215 0.026689 -2.560300 40 1 0 -5.980506 -1.235138 0.930412 41 1 0 -5.099246 -0.319850 -3.174245 42 1 0 -3.664016 1.988216 2.320028 43 1 0 3.090273 -1.147599 3.230669 44 1 0 -3.105774 4.364030 -1.058336 45 1 0 5.133414 -1.034383 2.245250 46 1 0 3.109658 -0.057056 -1.414218 47 1 0 7.286715 -0.393329 1.237128 48 1 0 5.282700 0.578103 -2.441753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439860 0.000000 3 F 8.734974 4.679082 0.000000 4 O 4.535291 4.239825 6.294831 0.000000 5 N 4.973890 3.359434 6.047237 2.987713 0.000000 6 N 2.561309 5.338319 8.681591 3.079138 4.869300 7 N 5.886602 4.484653 6.304238 2.865119 1.348945 8 N 7.042070 4.497925 5.882241 4.817581 2.186598 9 N 9.346537 12.839615 15.734673 9.500272 11.234305 10 C 3.803301 2.864871 5.660914 1.406740 2.463450 11 C 2.835234 3.119080 6.350148 2.386605 3.818171 12 C 3.569134 2.874422 6.370481 2.405712 1.450473 13 C 4.987696 2.364047 4.129081 2.416410 2.827380 14 C 3.954084 4.150430 6.368637 2.810573 5.007419 15 C 1.745283 4.160696 7.818508 2.983562 4.305934 16 C 5.220797 1.352020 3.584992 3.725578 3.280264 17 C 6.217403 3.612271 3.610597 2.754074 3.637252 18 C 2.535536 6.255556 9.940559 4.325278 5.687563 19 C 6.531097 2.337342 2.342365 4.862199 4.316623 20 C 7.370043 4.107619 2.351977 4.143635 4.596731 21 C 5.816835 3.379995 5.776297 4.225104 1.341881 22 C 1.715862 6.005509 10.125323 5.049967 5.826050 23 C 7.475950 3.588818 1.339773 4.991801 4.854497 24 C 3.981836 7.635857 11.094914 5.127970 6.688588 25 C 7.008361 4.992727 6.175920 4.080431 2.086388 26 C 4.700681 8.727139 12.399812 6.498560 7.833379 27 C 4.971969 8.049355 11.022162 4.846618 6.774104 28 C 6.075736 10.001185 13.501168 7.426736 8.875309 29 C 6.289701 9.413739 12.242610 6.027966 7.952858 30 C 6.757143 10.308525 13.429108 7.223811 8.927593 31 C 8.191111 11.707193 14.694373 8.462219 10.188295 32 H 2.790666 2.393563 6.063419 3.303660 4.043741 33 H 3.269660 3.867935 7.411227 2.534696 2.078902 34 H 3.211470 2.281361 6.431152 3.349372 2.061089 35 H 4.397688 4.978423 6.912697 2.503252 5.188620 36 H 4.820721 3.969794 5.435562 3.111227 5.134049 37 H 3.894191 4.687637 7.065534 3.833111 5.915786 38 H 5.159629 4.537562 6.326082 0.973333 2.546681 39 H 6.416817 4.489067 4.495194 2.346529 3.913637 40 H 6.947908 2.580522 2.607733 5.831987 4.984608 41 H 8.322853 5.190508 2.589613 4.773417 5.428538 42 H 5.672358 2.959754 5.832534 4.871928 2.128897 43 H 2.452401 6.811614 11.084821 6.082042 6.623408 44 H 7.965174 5.992202 6.594585 4.684041 3.127102 45 H 4.427025 8.701867 12.637470 6.990535 8.067172 46 H 4.901449 7.423441 10.094747 3.914920 6.098827 47 H 6.777935 10.864261 14.498188 8.467854 9.790396 48 H 7.115550 9.890708 12.361732 6.193710 8.265621 6 7 8 9 10 6 N 0.000000 7 N 5.220116 0.000000 8 N 7.043068 2.254095 0.000000 9 N 7.613735 10.941312 13.030380 0.000000 10 C 3.210302 2.970180 4.411463 10.367092 0.000000 11 C 2.487348 4.469406 5.833941 10.043977 1.555739 12 C 3.582728 2.426999 3.601356 10.443460 1.547695 13 C 4.646394 3.295327 4.150595 11.792390 1.531834 14 C 2.991278 5.401553 6.896059 10.059115 2.546171 15 C 1.295701 4.944955 6.473334 8.868189 2.533949 16 C 5.512764 4.081159 4.239116 12.905210 2.561982 17 C 5.450027 3.624291 4.529502 12.157184 2.550849 18 C 1.380434 6.092471 7.844310 6.862839 4.402492 19 C 6.838596 4.972308 4.699460 14.196254 3.854855 20 C 6.787298 4.593020 4.964397 13.508482 3.841997 21 C 6.093921 2.198860 1.322139 12.498036 3.525813 22 C 2.315399 6.489526 7.941008 7.763155 4.758823 23 C 7.360732 5.160773 5.023398 14.443273 4.321146 24 C 2.459829 6.865034 8.779423 5.387959 5.522538 25 C 6.527162 1.322083 1.355322 12.092445 4.072437 26 C 3.738963 8.065217 9.892244 4.831550 6.812355 27 C 2.840192 6.682062 8.778249 4.833137 5.580736 28 C 4.876803 8.954383 10.870199 3.508952 7.916660 29 C 4.224432 7.727191 9.863864 3.509528 6.881174 30 C 5.069826 8.802600 10.856616 2.596061 7.945642 31 C 6.473991 9.960595 12.040206 1.157882 9.275419 32 H 3.328399 4.935243 5.913977 10.940037 2.141176 33 H 3.024102 2.719800 4.205467 9.469122 2.158788 34 H 3.985776 3.302168 3.914772 11.049093 2.200472 35 H 2.746830 5.333660 7.092312 9.263943 2.808551 36 H 4.030500 5.489016 6.787614 11.018848 2.767241 37 H 3.216952 6.408326 7.848968 10.086582 3.494130 38 H 3.793451 2.055559 4.153966 9.726992 1.936612 39 H 5.211889 3.582931 4.913170 11.443177 2.722959 40 H 7.581461 5.774730 5.179191 15.046370 4.715625 41 H 7.524255 5.209228 5.611104 13.909445 4.717610 42 H 6.392514 3.226256 2.154338 13.054150 3.915612 43 H 3.358037 7.319623 8.667692 7.726501 5.769338 44 H 7.261630 2.101879 2.150456 12.341691 4.910814 45 H 4.091579 8.460508 10.129547 5.636226 7.099267 46 H 2.466542 5.913480 8.072279 5.653283 4.794661 47 H 5.842028 9.913255 11.766924 3.487487 8.899034 48 H 4.859934 7.872179 10.072108 3.487989 7.214308 11 12 13 14 15 11 C 0.000000 12 C 2.543488 0.000000 13 C 2.520842 2.530448 0.000000 14 C 1.530757 3.901303 3.063023 0.000000 15 C 1.507325 2.885949 3.860394 2.489208 0.000000 16 C 3.168843 3.064596 1.393458 3.849275 4.492372 17 C 3.546005 3.662251 1.395434 3.581891 4.887488 18 C 3.670436 4.415677 5.878233 4.269101 2.216205 19 C 4.442076 4.372857 2.449471 4.862677 5.827420 20 C 4.720604 4.817739 2.436605 4.643413 6.143176 21 C 4.797645 2.528339 3.430459 6.003544 5.390165 22 C 3.914236 4.499713 6.159506 4.777217 2.434921 23 C 5.056346 5.075617 2.789313 5.167305 6.511212 24 C 4.938529 5.560282 7.016531 5.310260 3.584612 25 C 5.598064 3.473009 4.010810 6.514932 6.178328 26 C 6.158363 6.708313 8.314638 6.566734 4.720152 27 C 5.221377 5.806615 7.018955 5.361243 4.125224 28 C 7.352631 7.845494 9.418877 7.640130 5.970804 29 C 6.584528 7.087459 8.292679 6.627707 5.510893 30 C 7.534806 8.010022 9.408695 7.665808 6.300227 31 C 8.918695 9.347309 10.717031 8.977731 7.720511 32 H 1.095179 2.810135 2.640364 2.160207 2.117459 33 H 2.858933 1.092805 3.454868 4.185379 2.639263 34 H 2.721213 1.089952 2.898190 4.204213 3.026523 35 H 2.159283 4.167335 3.515800 1.090428 2.733932 36 H 2.170147 4.239874 2.694126 1.092391 3.443114 37 H 2.162568 4.697454 4.011723 1.092037 2.723514 38 H 3.226598 2.446848 2.690034 3.762549 3.748536 39 H 3.730035 3.917708 2.132718 3.569893 4.906198 40 H 5.161243 5.044338 3.425993 5.656545 6.477990 41 H 5.601099 5.737623 3.423522 5.337919 6.997712 42 H 4.941061 2.861481 3.749933 6.230797 5.523663 43 H 4.949292 5.357589 7.155921 5.826287 3.494604 44 H 6.457826 4.456065 4.798419 7.241998 7.036869 45 H 6.333994 6.882321 8.582319 6.860805 4.839484 46 H 4.574835 5.194050 6.165774 4.618721 3.723374 47 H 8.290707 8.755642 10.407647 8.609184 6.866646 48 H 7.055805 7.522597 8.543137 6.968343 6.148553 16 17 18 19 20 16 C 0.000000 17 C 2.373009 0.000000 18 C 6.630654 6.767035 0.000000 19 C 1.383808 2.789333 7.988272 0.000000 20 C 2.755730 1.392004 8.106155 2.427702 0.000000 21 C 3.398022 4.188123 6.859933 4.126235 4.808016 22 C 6.647357 7.245679 1.368272 8.002586 8.519072 23 C 2.362558 2.386317 8.615550 1.386742 1.385425 24 C 7.906418 7.744831 1.475055 9.254332 9.116155 25 C 4.531171 4.158846 7.377342 5.128812 4.791546 26 C 9.121983 9.105915 2.508273 10.483823 10.472942 27 C 8.092473 7.513200 2.483599 9.389849 8.886348 28 C 10.316992 10.099433 3.778981 11.670486 11.478123 29 C 9.415517 8.684305 3.763019 10.694664 10.044983 30 C 10.448177 9.911006 4.266803 11.765991 11.284431 31 C 11.801976 11.136559 5.704965 13.104455 12.498792 32 H 2.765403 3.840552 4.315429 3.983576 4.804801 33 H 4.122801 4.471261 3.648716 5.449225 5.723064 34 H 2.942558 4.211652 4.667564 4.231132 5.211841 35 H 4.560736 3.779099 4.066149 5.578644 4.940723 36 H 3.393637 2.953340 5.334190 4.168980 3.801324 37 H 4.581366 4.586175 4.292709 5.538664 5.538129 38 H 3.965144 2.859247 4.912425 5.016382 4.173113 39 H 3.354298 1.083664 6.546697 3.872953 2.149103 40 H 2.153671 3.871932 8.652460 1.082644 3.412892 41 H 3.838744 2.167514 8.870113 3.399959 1.083184 42 H 3.329773 4.694389 7.083805 3.992601 5.205550 43 H 7.562334 8.280561 2.213078 8.908860 9.542216 44 H 5.405738 4.678858 8.119394 5.875681 5.195049 45 H 9.246467 9.498225 2.735495 10.611224 10.839737 46 H 7.321952 6.546651 2.671349 8.574757 7.909167 47 H 11.254018 11.133483 4.655827 12.616271 12.510729 48 H 9.754103 8.767597 4.633228 10.977856 10.093760 21 22 23 24 25 21 C 0.000000 22 C 6.829310 0.000000 23 C 4.757278 8.822619 0.000000 24 C 7.921104 2.537239 9.766711 0.000000 25 C 2.090559 7.696996 5.220100 8.151740 0.000000 26 C 9.007132 3.024651 11.070643 1.401092 9.319228 27 C 8.080908 3.766061 9.711085 1.400660 7.962488 28 C 10.080529 4.406244 12.172852 2.421695 10.189875 29 C 9.259783 4.947690 10.945726 2.421480 8.961238 30 C 10.194065 5.204270 12.116009 2.791898 10.026682 31 C 11.455013 6.618286 13.393062 4.230077 11.143715 32 H 4.771073 4.231648 4.834004 5.696985 5.925407 33 H 3.247339 3.812143 6.102902 4.677096 3.887932 34 H 2.643801 4.433235 5.190387 5.956572 4.134292 35 H 6.319665 4.865566 5.704701 4.856565 6.508655 36 H 5.986420 5.799158 4.309345 6.372195 6.459569 37 H 6.876022 4.680970 5.933346 5.332876 7.535162 38 H 3.771153 5.618839 5.063348 5.614138 3.252665 39 H 4.684417 7.216037 3.372987 7.353314 4.245874 40 H 4.576570 8.518411 2.162733 9.982408 5.825422 41 H 5.646285 9.387504 2.141025 9.781981 5.308281 42 H 1.081186 6.851736 4.880849 8.259548 3.151472 43 H 7.548319 1.079854 9.792604 2.941842 8.482269 44 H 3.134723 8.547678 5.753981 8.765136 1.080435 45 H 9.155893 2.729659 11.316011 2.161558 9.690176 46 H 7.432690 4.028429 8.799070 2.146042 7.197851 47 H 10.957046 5.071187 13.168113 3.406339 11.128573 48 H 9.586275 5.889783 11.097351 3.406347 9.061743 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385759 2.791226 0.000000 29 C 2.790212 1.386822 2.427797 0.000000 30 C 2.407548 2.408167 1.400046 1.399040 0.000000 31 C 3.721860 3.723154 2.455642 2.455803 1.438179 32 H 6.806298 6.149851 8.075769 7.528781 8.390705 33 H 5.781194 4.948670 6.877605 6.192205 7.053480 34 H 6.989698 6.419882 8.220205 7.740447 8.550187 35 H 6.175848 4.655012 7.115464 5.837813 6.969904 36 H 7.647904 6.343700 8.704144 7.578307 8.673112 37 H 6.462555 5.536376 7.555873 6.776742 7.692082 38 H 6.954404 5.252425 7.814551 6.340870 7.547069 39 H 8.744277 6.942641 9.629865 8.021802 9.308465 40 H 11.153673 10.224739 12.388735 11.556380 12.572559 41 H 11.163132 9.422219 12.094816 10.501985 11.793885 42 H 9.275779 8.581368 10.429154 9.815223 10.673425 43 H 2.918573 4.303306 4.249172 5.301856 5.278288 44 H 9.939170 8.431730 10.708771 9.321087 10.425379 45 H 1.084635 3.403693 2.134373 3.874715 3.386453 46 H 3.393922 1.083634 3.874770 2.149432 3.395268 47 H 2.149640 3.875320 1.084132 3.408284 2.156151 48 H 3.874402 2.150737 3.408184 1.084221 2.154765 31 32 33 34 35 31 C 0.000000 32 H 9.799957 0.000000 33 H 8.378394 3.333546 0.000000 34 H 9.928391 2.566139 1.782899 0.000000 35 H 8.218569 3.061690 4.259136 4.695778 0.000000 36 H 9.957253 2.504976 4.744129 4.525604 1.777806 37 H 9.004784 2.489180 4.906809 4.832678 1.774860 38 H 8.726614 4.038548 2.561005 3.504571 3.445555 39 H 10.465311 4.293207 4.512788 4.671063 3.443600 40 H 13.937512 4.520128 6.127641 4.697431 6.466059 41 H 12.944262 5.778265 6.578098 6.219649 5.491208 42 H 11.981275 4.679211 3.639095 2.536151 6.705582 43 H 6.620676 5.168362 4.627783 5.195169 5.928121 44 H 11.453955 6.865473 4.777206 5.186023 7.123055 45 H 4.587846 6.827463 5.991127 6.997094 6.631073 46 H 4.602317 5.587376 4.440718 5.917377 3.814922 47 H 2.673262 8.952291 7.775080 9.062290 8.130108 48 H 2.673061 8.064576 6.675333 8.279027 6.066988 36 37 38 39 40 36 H 0.000000 37 H 1.774334 0.000000 38 H 3.957545 4.798154 0.000000 39 H 3.080842 4.623809 2.398395 0.000000 40 H 4.991677 6.210333 5.991349 4.955530 0.000000 41 H 4.454893 6.225531 4.733618 2.503352 4.296810 42 H 6.208599 6.992588 4.581878 5.347887 4.205612 43 H 6.844040 5.658674 6.596826 8.270991 9.358306 44 H 7.145384 8.296140 3.770441 4.608182 6.600749 45 H 7.948411 6.661321 7.477480 9.248672 11.193227 46 H 5.526101 4.946435 4.327856 5.919484 9.461303 47 H 9.684973 8.461386 8.850146 10.689983 13.297439 48 H 7.833087 7.200850 6.430939 7.999822 11.896182 41 42 43 44 45 41 H 0.000000 42 H 6.129771 0.000000 43 H 10.429588 7.502201 0.000000 44 H 5.512688 4.167669 9.336200 0.000000 45 H 11.601242 9.302498 2.271187 10.389455 0.000000 46 H 8.399575 8.000650 4.771230 7.635722 4.294469 47 H 13.148294 11.258904 4.706724 11.657849 2.462512 48 H 10.446419 10.232629 6.321484 9.306642 4.958871 46 47 48 46 H 0.000000 47 H 4.958882 0.000000 48 H 2.486235 4.300456 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893614 0.0618386 0.0598772 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3336910767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000017 0.000045 -0.000130 Rot= 1.000000 -0.000001 -0.000005 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2842 2645. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912427 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016647 -0.000003301 0.000018245 2 9 0.000007817 -0.000007565 -0.000016010 3 9 -0.000006526 -0.000003205 -0.000003625 4 8 0.000019584 -0.000009819 -0.000007513 5 7 0.000005839 -0.000008104 -0.000020905 6 7 0.000010380 -0.000002269 -0.000032519 7 7 0.000001886 -0.000004666 0.000023815 8 7 -0.000050240 0.000031089 0.000010729 9 7 0.000027120 0.000007183 -0.000001552 10 6 -0.000005618 0.000006737 -0.000004230 11 6 -0.000010650 -0.000009202 -0.000007055 12 6 0.000007502 -0.000017159 0.000014560 13 6 0.000006719 0.000003144 0.000030107 14 6 -0.000002712 0.000008312 0.000004303 15 6 -0.000008202 0.000011952 0.000000490 16 6 0.000005391 0.000006157 -0.000000593 17 6 -0.000003004 -0.000006073 -0.000009345 18 6 0.000005548 -0.000005000 0.000003438 19 6 0.000004552 -0.000004168 0.000007133 20 6 0.000007237 0.000009325 -0.000003317 21 6 0.000013942 0.000017359 -0.000010738 22 6 -0.000013090 -0.000006632 -0.000007650 23 6 0.000002870 0.000004923 0.000004796 24 6 -0.000014768 0.000009274 -0.000001875 25 6 0.000007816 -0.000020631 0.000023717 26 6 -0.000005137 -0.000010667 0.000018152 27 6 0.000002322 -0.000006449 0.000003819 28 6 0.000025547 0.000003536 -0.000000652 29 6 -0.000003354 0.000010471 -0.000023248 30 6 0.000005865 -0.000002809 0.000016797 31 6 -0.000043543 -0.000003818 -0.000004215 32 1 -0.000008059 0.000004086 -0.000006934 33 1 -0.000003086 -0.000004486 0.000004189 34 1 0.000001008 -0.000000512 0.000001552 35 1 0.000001121 0.000000734 -0.000008958 36 1 0.000006007 0.000001049 0.000000614 37 1 0.000001587 0.000001960 -0.000002520 38 1 -0.000010620 -0.000000410 -0.000004526 39 1 -0.000006891 0.000001655 -0.000003055 40 1 -0.000001567 -0.000001458 -0.000000539 41 1 0.000000595 0.000003084 -0.000001720 42 1 0.000006465 -0.000002219 -0.000002777 43 1 -0.000004543 -0.000006270 0.000002527 44 1 0.000000022 -0.000002220 0.000008385 45 1 0.000003392 0.000003276 -0.000011937 46 1 0.000002956 0.000004014 -0.000001225 47 1 -0.000003889 -0.000001912 -0.000001165 48 1 -0.000002239 0.000001704 0.000003026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050240 RMS 0.000011282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042128 RMS 0.000008036 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.36D-07 DEPred=-3.79D-07 R= 8.88D-01 Trust test= 8.88D-01 RLast= 3.71D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00317 0.00428 0.00499 0.00729 0.00859 Eigenvalues --- 0.00972 0.01083 0.01301 0.01365 0.01512 Eigenvalues --- 0.01578 0.01710 0.01733 0.01792 0.02004 Eigenvalues --- 0.02093 0.02102 0.02149 0.02154 0.02169 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02243 0.02272 0.02278 Eigenvalues --- 0.02288 0.02390 0.02415 0.02495 0.02564 Eigenvalues --- 0.02613 0.02780 0.03965 0.04885 0.05053 Eigenvalues --- 0.05454 0.05642 0.05717 0.05750 0.06133 Eigenvalues --- 0.06676 0.07550 0.08379 0.09191 0.12431 Eigenvalues --- 0.14671 0.15858 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16049 0.16132 0.16843 Eigenvalues --- 0.17220 0.19130 0.19833 0.21955 0.22259 Eigenvalues --- 0.22540 0.22746 0.23259 0.23597 0.23955 Eigenvalues --- 0.24166 0.24528 0.24596 0.24900 0.24975 Eigenvalues --- 0.25000 0.25062 0.25522 0.25961 0.26628 Eigenvalues --- 0.27868 0.28521 0.28938 0.29349 0.29714 Eigenvalues --- 0.31218 0.32078 0.33067 0.33786 0.34368 Eigenvalues --- 0.34469 0.34574 0.34589 0.34855 0.35242 Eigenvalues --- 0.35413 0.35477 0.35491 0.35512 0.35555 Eigenvalues --- 0.35612 0.35697 0.35880 0.36022 0.36121 Eigenvalues --- 0.36549 0.39189 0.39727 0.41887 0.42511 Eigenvalues --- 0.42981 0.43567 0.45156 0.45766 0.45798 Eigenvalues --- 0.46631 0.46863 0.47249 0.47465 0.47600 Eigenvalues --- 0.47897 0.48131 0.49275 0.49634 0.52661 Eigenvalues --- 0.52822 0.53476 0.54911 0.56588 0.60540 Eigenvalues --- 0.62029 0.65556 1.29526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.15856620D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93521 0.12691 0.14820 -0.10248 -0.02739 RFO-DIIS coefs: -0.02805 -0.01766 -0.01367 -0.02106 Iteration 1 RMS(Cart)= 0.00076650 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29811 0.00001 -0.00013 0.00013 -0.00000 3.29810 R2 3.24251 -0.00002 0.00000 -0.00004 -0.00004 3.24247 R3 2.55495 -0.00001 -0.00004 0.00001 -0.00003 2.55492 R4 2.53180 0.00001 0.00005 -0.00004 0.00001 2.53182 R5 2.65835 0.00001 0.00008 -0.00004 0.00004 2.65840 R6 1.83933 0.00000 0.00001 0.00000 0.00001 1.83934 R7 2.54914 -0.00003 0.00003 -0.00008 -0.00005 2.54909 R8 2.74100 0.00002 0.00004 0.00000 0.00004 2.74104 R9 2.53579 0.00002 -0.00006 0.00008 0.00001 2.53580 R10 2.44852 0.00002 0.00004 0.00000 0.00004 2.44856 R11 2.60864 0.00001 -0.00004 0.00004 0.00000 2.60865 R12 2.49837 0.00001 0.00001 0.00001 0.00002 2.49839 R13 2.49848 0.00001 0.00006 -0.00003 0.00003 2.49851 R14 2.56119 0.00000 -0.00002 0.00002 0.00000 2.56119 R15 2.18808 0.00003 -0.00001 0.00002 0.00002 2.18810 R16 2.93992 -0.00001 -0.00004 0.00000 -0.00004 2.93988 R17 2.92472 0.00001 -0.00001 0.00007 0.00006 2.92478 R18 2.89475 -0.00002 -0.00007 0.00003 -0.00003 2.89471 R19 2.89271 -0.00001 -0.00000 -0.00001 -0.00001 2.89270 R20 2.84843 -0.00000 0.00002 -0.00001 0.00001 2.84844 R21 2.06959 -0.00000 0.00004 -0.00004 -0.00001 2.06958 R22 2.06510 -0.00000 -0.00000 -0.00000 -0.00001 2.06509 R23 2.05971 -0.00000 0.00001 -0.00001 -0.00001 2.05970 R24 2.63325 -0.00002 0.00001 -0.00002 -0.00001 2.63325 R25 2.63699 0.00001 -0.00006 0.00007 0.00001 2.63700 R26 2.06061 0.00000 -0.00001 0.00002 0.00001 2.06062 R27 2.06432 -0.00001 0.00001 -0.00003 -0.00002 2.06430 R28 2.06365 -0.00000 0.00000 -0.00001 -0.00001 2.06364 R29 2.61502 -0.00000 0.00000 -0.00003 -0.00002 2.61500 R30 2.63051 -0.00001 0.00004 -0.00003 0.00000 2.63051 R31 2.04783 -0.00000 0.00001 -0.00001 -0.00001 2.04782 R32 2.58566 0.00000 0.00002 -0.00001 0.00001 2.58567 R33 2.78745 -0.00001 0.00000 0.00000 0.00001 2.78746 R34 2.62056 0.00001 -0.00001 0.00003 0.00003 2.62059 R35 2.04590 0.00000 -0.00001 0.00001 0.00001 2.04591 R36 2.61807 0.00001 -0.00003 0.00003 0.00000 2.61808 R37 2.04692 0.00000 -0.00001 0.00002 0.00001 2.04693 R38 2.04315 -0.00001 0.00000 -0.00002 -0.00002 2.04313 R39 2.04063 0.00000 -0.00001 0.00001 0.00000 2.04063 R40 2.64768 0.00001 -0.00000 0.00004 0.00003 2.64771 R41 2.64686 0.00000 -0.00004 0.00006 0.00002 2.64689 R42 2.04173 -0.00000 0.00001 -0.00002 -0.00001 2.04172 R43 2.61871 0.00001 -0.00000 0.00001 0.00000 2.61871 R44 2.04966 -0.00001 0.00001 -0.00003 -0.00002 2.04964 R45 2.62071 -0.00000 0.00003 -0.00004 -0.00001 2.62070 R46 2.04777 -0.00000 0.00001 -0.00002 -0.00001 2.04776 R47 2.64570 0.00000 -0.00001 0.00004 0.00002 2.64573 R48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R49 2.64380 0.00001 -0.00002 0.00004 0.00002 2.64382 R50 2.04888 -0.00000 -0.00000 0.00000 -0.00000 2.04888 R51 2.71776 -0.00001 0.00002 -0.00006 -0.00003 2.71773 A1 1.56055 -0.00000 0.00004 -0.00004 -0.00000 1.56055 A2 1.87650 -0.00000 -0.00005 -0.00005 -0.00010 1.87640 A3 2.09740 0.00001 0.00005 0.00002 0.00007 2.09747 A4 1.91296 -0.00001 0.00001 -0.00003 -0.00003 1.91293 A5 2.26417 0.00000 -0.00008 0.00006 -0.00001 2.26416 A6 1.95087 -0.00002 -0.00000 -0.00004 -0.00005 1.95083 A7 1.79283 0.00000 0.00005 -0.00008 -0.00003 1.79280 A8 1.79177 -0.00004 0.00008 -0.00021 -0.00012 1.79164 A9 1.87155 -0.00000 0.00009 -0.00011 -0.00003 1.87152 A10 1.90132 0.00001 -0.00005 0.00013 0.00008 1.90140 A11 1.92965 0.00000 -0.00001 0.00011 0.00010 1.92975 A12 1.92132 -0.00001 0.00001 -0.00009 -0.00008 1.92124 A13 1.91042 -0.00000 -0.00003 -0.00007 -0.00009 1.91033 A14 1.92876 0.00000 -0.00000 0.00003 0.00002 1.92878 A15 1.94014 0.00001 0.00006 -0.00001 0.00005 1.94020 A16 1.94826 -0.00000 0.00003 -0.00005 -0.00002 1.94824 A17 1.85788 -0.00001 -0.00001 -0.00007 -0.00009 1.85780 A18 1.92046 -0.00000 0.00002 -0.00003 -0.00000 1.92046 A19 1.91260 0.00000 -0.00006 0.00008 0.00002 1.91262 A20 1.88239 0.00000 -0.00005 0.00008 0.00003 1.88242 A21 1.92788 0.00002 -0.00003 0.00010 0.00007 1.92794 A22 1.89962 -0.00000 0.00004 -0.00000 0.00004 1.89966 A23 1.87803 -0.00001 -0.00004 -0.00002 -0.00007 1.87796 A24 1.89289 -0.00001 -0.00002 -0.00001 -0.00003 1.89285 A25 1.95313 -0.00000 0.00004 -0.00002 0.00003 1.95315 A26 1.91172 0.00000 0.00002 -0.00005 -0.00003 1.91169 A27 2.13296 -0.00002 -0.00010 -0.00001 -0.00011 2.13285 A28 2.11491 0.00002 0.00005 0.00004 0.00010 2.11501 A29 2.03531 0.00000 0.00005 -0.00003 0.00002 2.03533 A30 1.91619 0.00001 0.00001 0.00004 0.00005 1.91624 A31 1.92916 -0.00000 0.00001 -0.00001 -0.00000 1.92915 A32 1.91906 -0.00000 0.00001 -0.00004 -0.00003 1.91902 A33 1.90358 -0.00000 -0.00001 0.00001 -0.00000 1.90357 A34 1.89939 -0.00000 -0.00002 0.00001 -0.00001 1.89938 A35 1.89605 0.00000 -0.00001 0.00000 -0.00001 1.89604 A36 1.98868 0.00001 -0.00000 0.00003 0.00002 1.98870 A37 2.11422 -0.00001 0.00001 0.00001 0.00002 2.11424 A38 2.18029 0.00000 -0.00001 -0.00003 -0.00004 2.18024 A39 2.07460 -0.00002 -0.00004 -0.00002 -0.00006 2.07454 A40 2.04850 0.00001 0.00007 -0.00002 0.00005 2.04855 A41 2.16005 0.00001 -0.00003 0.00004 0.00001 2.16006 A42 2.12731 -0.00000 -0.00002 0.00000 -0.00001 2.12730 A43 2.06214 0.00001 0.00005 0.00001 0.00006 2.06220 A44 2.09370 -0.00001 -0.00004 -0.00001 -0.00004 2.09365 A45 2.00328 0.00001 0.00001 0.00001 0.00002 2.00330 A46 2.07554 -0.00000 -0.00000 0.00002 0.00001 2.07556 A47 2.20433 -0.00000 -0.00001 -0.00002 -0.00003 2.20430 A48 2.04241 -0.00000 -0.00001 -0.00001 -0.00002 2.04240 A49 2.11498 0.00000 -0.00000 0.00003 0.00003 2.11500 A50 2.12579 0.00000 0.00001 -0.00002 -0.00001 2.12578 A51 2.06733 -0.00000 -0.00002 0.00002 -0.00001 2.06733 A52 2.12506 -0.00000 -0.00002 0.00001 -0.00001 2.12505 A53 2.09079 0.00000 0.00005 -0.00003 0.00002 2.09081 A54 1.92554 0.00003 -0.00005 0.00014 0.00009 1.92563 A55 2.13948 -0.00002 0.00007 -0.00012 -0.00004 2.13943 A56 2.21814 -0.00001 -0.00002 -0.00002 -0.00004 2.21810 A57 1.92136 0.00001 -0.00005 0.00005 0.00001 1.92137 A58 2.11040 -0.00001 -0.00001 -0.00004 -0.00005 2.11035 A59 2.25138 0.00000 0.00005 -0.00001 0.00004 2.25142 A60 2.06686 0.00000 -0.00003 0.00002 -0.00001 2.06685 A61 2.08238 -0.00000 -0.00000 0.00000 -0.00000 2.08238 A62 2.13394 0.00000 0.00004 -0.00002 0.00002 2.13396 A63 2.11856 0.00000 0.00002 -0.00004 -0.00002 2.11855 A64 2.08452 -0.00000 0.00000 0.00001 0.00001 2.08453 A65 2.08010 0.00000 -0.00002 0.00003 0.00001 2.08011 A66 2.00147 0.00003 -0.00009 0.00018 0.00009 2.00157 A67 2.12467 -0.00001 0.00004 -0.00011 -0.00006 2.12460 A68 2.15703 -0.00001 0.00005 -0.00008 -0.00003 2.15700 A69 2.10622 -0.00000 0.00001 -0.00002 -0.00001 2.10622 A70 2.09941 0.00000 0.00000 0.00002 0.00002 2.09943 A71 2.07748 -0.00000 -0.00001 -0.00000 -0.00002 2.07746 A72 2.10512 0.00000 0.00001 -0.00000 0.00001 2.10513 A73 2.07607 0.00000 0.00002 0.00000 0.00002 2.07610 A74 2.10199 -0.00001 -0.00003 -0.00000 -0.00003 2.10195 A75 2.08718 -0.00001 0.00002 -0.00004 -0.00003 2.08715 A76 2.10323 0.00000 -0.00001 0.00000 -0.00001 2.10322 A77 2.09275 0.00001 -0.00000 0.00004 0.00004 2.09279 A78 2.08800 -0.00001 0.00001 -0.00005 -0.00003 2.08796 A79 2.10334 0.00000 -0.00002 0.00001 -0.00000 2.10334 A80 2.09185 0.00001 0.00001 0.00003 0.00004 2.09188 A81 2.09972 0.00001 -0.00003 0.00007 0.00005 2.09977 A82 2.09101 -0.00000 0.00003 -0.00005 -0.00002 2.09099 A83 2.09245 -0.00001 -0.00000 -0.00003 -0.00003 2.09242 A84 3.14153 -0.00002 -0.00016 -0.00013 -0.00029 3.14124 A85 3.14149 -0.00000 0.00001 -0.00005 -0.00005 3.14144 D1 0.00624 0.00000 0.00004 0.00002 0.00006 0.00630 D2 -3.13643 -0.00000 -0.00005 -0.00005 -0.00010 -3.13653 D3 -0.00634 -0.00000 0.00000 -0.00004 -0.00003 -0.00637 D4 3.12608 -0.00000 -0.00001 0.00001 0.00000 3.12608 D5 -2.89275 -0.00001 -0.00095 -0.00004 -0.00099 -2.89375 D6 -0.81385 -0.00001 -0.00092 -0.00014 -0.00106 -0.81491 D7 1.30885 -0.00000 -0.00097 0.00005 -0.00092 1.30794 D8 3.02850 0.00000 -0.00009 0.00010 0.00001 3.02851 D9 0.01458 -0.00000 0.00006 -0.00023 -0.00017 0.01441 D10 -1.02120 -0.00000 0.00043 -0.00024 0.00020 -1.02100 D11 1.05514 0.00000 0.00041 -0.00019 0.00022 1.05536 D12 3.12534 -0.00000 0.00043 -0.00026 0.00017 3.12551 D13 1.96379 0.00000 0.00026 0.00016 0.00043 1.96422 D14 -2.24305 0.00001 0.00024 0.00021 0.00045 -2.24260 D15 -0.17285 -0.00000 0.00026 0.00014 0.00039 -0.17246 D16 -0.02049 0.00000 -0.00006 0.00027 0.00021 -0.02028 D17 3.12763 0.00000 -0.00007 0.00021 0.00014 3.12777 D18 -3.01846 -0.00000 0.00009 -0.00010 -0.00001 -3.01847 D19 0.12966 -0.00000 0.00008 -0.00016 -0.00008 0.12958 D20 -0.00421 -0.00000 -0.00008 -0.00000 -0.00008 -0.00429 D21 3.13850 0.00000 0.00002 0.00007 0.00009 3.13859 D22 -0.00089 0.00000 0.00008 -0.00003 0.00005 -0.00084 D23 -3.13467 0.00000 -0.00001 0.00006 0.00006 -3.13461 D24 -0.00438 0.00000 -0.00004 0.00012 0.00008 -0.00430 D25 3.13185 0.00000 -0.00004 0.00012 0.00008 3.13193 D26 0.01643 -0.00000 0.00004 -0.00019 -0.00015 0.01628 D27 -3.13206 -0.00000 0.00004 -0.00012 -0.00007 -3.13214 D28 -0.00738 0.00000 0.00000 0.00004 0.00004 -0.00733 D29 3.13968 0.00000 0.00000 0.00004 0.00004 3.13972 D30 -0.92136 0.00001 0.00012 0.00008 0.00021 -0.92115 D31 1.23019 0.00001 0.00022 0.00001 0.00023 1.23042 D32 -3.00316 0.00000 0.00017 0.00003 0.00020 -3.00296 D33 -2.98734 -0.00000 0.00013 0.00004 0.00017 -2.98716 D34 -0.83579 -0.00000 0.00023 -0.00004 0.00019 -0.83560 D35 1.21404 -0.00000 0.00018 -0.00001 0.00017 1.21421 D36 1.17254 0.00001 0.00015 0.00011 0.00026 1.17280 D37 -2.95910 0.00000 0.00025 0.00003 0.00028 -2.95882 D38 -0.90927 0.00000 0.00020 0.00006 0.00025 -0.90901 D39 1.29145 0.00000 0.00011 0.00013 0.00024 1.29168 D40 -0.78898 0.00000 0.00009 0.00008 0.00017 -0.78881 D41 -2.89974 0.00001 0.00006 0.00016 0.00022 -2.89953 D42 -2.94417 0.00001 0.00018 0.00002 0.00020 -2.94396 D43 1.25859 0.00000 0.00017 -0.00003 0.00014 1.25873 D44 -0.85217 0.00001 0.00014 0.00005 0.00018 -0.85199 D45 -0.83180 -0.00001 0.00015 -0.00011 0.00005 -0.83175 D46 -2.91223 -0.00001 0.00013 -0.00015 -0.00002 -2.91225 D47 1.26019 -0.00001 0.00011 -0.00008 0.00003 1.26022 D48 -3.03983 -0.00001 -0.00003 -0.00016 -0.00019 -3.04002 D49 0.10367 -0.00001 0.00009 -0.00009 0.00000 0.10367 D50 1.18543 -0.00001 -0.00011 -0.00005 -0.00016 1.18527 D51 -1.95425 -0.00001 0.00001 0.00003 0.00003 -1.95422 D52 -0.93340 0.00001 -0.00010 0.00009 -0.00001 -0.93341 D53 2.21010 0.00001 0.00002 0.00017 0.00018 2.21028 D54 1.10806 0.00000 -0.00021 -0.00000 -0.00021 1.10785 D55 -0.99268 -0.00000 -0.00021 -0.00003 -0.00024 -0.99292 D56 -3.08592 0.00000 -0.00021 0.00000 -0.00021 -3.08613 D57 -1.05933 0.00000 -0.00031 0.00009 -0.00022 -1.05955 D58 3.12311 -0.00000 -0.00031 0.00006 -0.00025 3.12286 D59 1.02988 0.00000 -0.00032 0.00009 -0.00022 1.02966 D60 -3.12633 -0.00000 -0.00023 -0.00005 -0.00027 -3.12660 D61 1.05611 -0.00000 -0.00023 -0.00007 -0.00030 1.05581 D62 -1.03712 -0.00000 -0.00023 -0.00004 -0.00027 -1.03740 D63 1.86254 -0.00001 -0.00036 -0.00001 -0.00038 1.86217 D64 -1.28025 -0.00001 -0.00046 -0.00009 -0.00055 -1.28081 D65 -2.25796 0.00000 -0.00024 -0.00008 -0.00032 -2.25828 D66 0.88243 -0.00000 -0.00034 -0.00016 -0.00050 0.88193 D67 -0.17245 0.00000 -0.00034 0.00005 -0.00028 -0.17274 D68 2.96794 -0.00000 -0.00043 -0.00003 -0.00046 2.96748 D69 0.00811 -0.00000 0.00001 -0.00003 -0.00002 0.00810 D70 3.14101 0.00000 0.00005 0.00007 0.00012 3.14113 D71 -3.13531 -0.00001 -0.00010 -0.00010 -0.00020 -3.13550 D72 -0.00241 -0.00000 -0.00006 -0.00000 -0.00006 -0.00247 D73 3.13977 -0.00000 -0.00007 -0.00000 -0.00007 3.13969 D74 0.00719 -0.00000 -0.00006 -0.00004 -0.00010 0.00709 D75 -0.00002 0.00000 0.00004 0.00007 0.00011 0.00009 D76 -3.13260 0.00000 0.00005 0.00003 0.00008 -3.13252 D77 3.13607 0.00001 0.00008 0.00005 0.00013 3.13619 D78 -0.00368 0.00000 0.00005 0.00005 0.00010 -0.00359 D79 0.00305 -0.00000 0.00004 -0.00005 -0.00001 0.00304 D80 -3.13670 -0.00000 0.00001 -0.00004 -0.00004 -3.13674 D81 0.00161 -0.00000 -0.00000 -0.00008 -0.00008 0.00153 D82 -3.13986 -0.00000 -0.00003 0.00003 -0.00000 -3.13986 D83 3.13403 -0.00000 -0.00001 -0.00004 -0.00005 3.13398 D84 -0.00744 0.00000 -0.00004 0.00007 0.00003 -0.00741 D85 0.00553 -0.00000 -0.00005 0.00004 -0.00000 0.00553 D86 -3.12593 -0.00000 -0.00003 -0.00001 -0.00004 -3.12597 D87 3.13863 -0.00000 0.00005 -0.00005 -0.00001 3.13862 D88 0.00717 -0.00000 0.00006 -0.00011 -0.00005 0.00712 D89 -2.95308 -0.00000 -0.00011 -0.00023 -0.00035 -2.95343 D90 0.18876 -0.00000 -0.00009 -0.00034 -0.00043 0.18833 D91 0.19732 -0.00000 -0.00021 -0.00013 -0.00034 0.19698 D92 -2.94403 -0.00000 -0.00019 -0.00023 -0.00042 -2.94445 D93 3.14090 -0.00000 0.00003 -0.00010 -0.00007 3.14083 D94 -0.00129 0.00000 0.00000 0.00003 0.00004 -0.00125 D95 -0.00255 -0.00000 0.00006 -0.00010 -0.00004 -0.00259 D96 3.13845 0.00000 0.00004 0.00003 0.00007 3.13851 D97 3.14006 0.00000 -0.00005 0.00016 0.00011 3.14017 D98 -0.00094 0.00000 -0.00002 0.00003 0.00000 -0.00093 D99 -0.00165 0.00000 -0.00003 0.00006 0.00003 -0.00162 D100 3.14054 -0.00000 0.00000 -0.00008 -0.00007 3.14046 D101 -3.13294 -0.00000 0.00000 -0.00008 -0.00007 -3.13301 D102 0.02236 -0.00000 -0.00000 -0.00010 -0.00011 0.02226 D103 0.00841 0.00000 -0.00002 0.00003 0.00001 0.00842 D104 -3.11948 0.00000 -0.00002 -0.00000 -0.00003 -3.11950 D105 3.13462 0.00000 -0.00001 0.00007 0.00007 3.13469 D106 -0.00437 0.00000 -0.00001 0.00009 0.00008 -0.00428 D107 -0.00673 -0.00000 0.00002 -0.00003 -0.00001 -0.00674 D108 3.13747 -0.00000 0.00001 -0.00001 0.00001 3.13747 D109 -0.00449 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13929 0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D111 3.12357 0.00000 0.00001 0.00002 0.00003 3.12360 D112 -0.01123 0.00000 0.00000 0.00003 0.00003 -0.01120 D113 0.00117 0.00000 -0.00000 0.00001 0.00001 0.00118 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00000 -3.13880 D115 3.14012 0.00000 -0.00000 -0.00000 -0.00001 3.14011 D116 0.00015 -0.00000 -0.00000 -0.00002 -0.00002 0.00013 D117 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D118 -3.13953 0.00000 -0.00000 0.00002 0.00001 -3.13951 D119 3.13365 -0.00000 0.00001 -0.00001 0.00000 3.13365 D120 -0.00468 0.00000 0.00001 0.00000 0.00001 -0.00467 D121 0.00284 -0.00000 -0.00001 -0.00000 -0.00001 0.00284 D122 3.14118 -0.00000 0.00000 -0.00002 -0.00002 3.14116 D123 -3.14036 0.00000 -0.00001 0.00001 0.00001 -3.14035 D124 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003336 0.000006 NO RMS Displacement 0.000767 0.000004 NO Predicted change in Energy=-5.769838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752615 -1.557859 2.612279 2 9 0 -3.552500 -0.913276 1.744819 3 9 0 -6.942396 -0.983988 -1.479716 4 8 0 -0.784716 0.299594 -1.228918 5 7 0 -2.194925 2.004000 0.779746 6 7 0 1.567048 -1.040541 0.239611 7 7 0 -1.987413 2.740649 -0.331051 8 7 0 -3.818928 3.468211 0.763246 9 7 0 8.690507 0.793463 -1.725644 10 6 0 -1.505616 -0.182756 -0.121388 11 6 0 -0.868716 -1.542287 0.286401 12 6 0 -1.380536 0.832317 1.040266 13 6 0 -2.976800 -0.398589 -0.489483 14 6 0 -0.781368 -2.492767 -0.910324 15 6 0 0.496243 -1.355114 0.897877 16 6 0 -3.934026 -0.758512 0.457029 17 6 0 -3.423148 -0.244322 -1.802583 18 6 0 2.665639 -0.935622 1.068883 19 6 0 -5.270449 -0.961058 0.160646 20 6 0 -4.755988 -0.438940 -2.153784 21 6 0 -3.296112 2.440513 1.410229 22 6 0 2.411239 -1.178074 2.391259 23 6 0 -5.654975 -0.793952 -1.161212 24 6 0 3.970056 -0.574332 0.482571 25 6 0 -2.984950 3.607607 -0.295973 26 6 0 5.154881 -0.669249 1.224383 27 6 0 4.028447 -0.126479 -0.843287 28 6 0 6.371277 -0.316326 0.662103 29 6 0 5.240662 0.227426 -1.416475 30 6 0 6.415593 0.134427 -0.662669 31 6 0 7.675753 0.499499 -1.251757 32 1 0 -1.522932 -1.974120 1.051207 33 1 0 -0.334920 1.139845 1.119806 34 1 0 -1.708527 0.407275 1.988817 35 1 0 -0.118547 -2.073003 -1.667630 36 1 0 -1.769798 -2.649185 -1.348313 37 1 0 -0.384426 -3.458645 -0.590865 38 1 0 -1.020770 1.236525 -1.346485 39 1 0 -2.697848 0.026930 -2.560662 40 1 0 -5.979994 -1.235905 0.930796 41 1 0 -5.099892 -0.320165 -3.174038 42 1 0 -3.663409 1.988219 2.320978 43 1 0 3.089868 -1.146875 3.230650 44 1 0 -3.107228 4.364259 -1.057455 45 1 0 5.133070 -1.033281 2.245857 46 1 0 3.110322 -0.058177 -1.414800 47 1 0 7.286632 -0.392881 1.237953 48 1 0 5.283601 0.576338 -2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438693 0.000000 3 F 8.734240 4.679105 0.000000 4 O 4.535230 4.239670 6.295038 0.000000 5 N 4.973229 3.359297 6.047457 2.988047 0.000000 6 N 2.561342 5.337754 8.681585 3.079502 4.869642 7 N 5.886265 4.484406 6.304301 2.865553 1.348919 8 N 7.041258 4.497988 5.882942 4.818226 2.186681 9 N 9.346466 12.839327 15.735548 9.501079 11.235435 10 C 3.803084 2.864633 5.660884 1.406763 2.463553 11 C 2.835254 3.118548 6.349840 2.386582 3.818164 12 C 3.568543 2.874181 6.370523 2.405824 1.450497 13 C 4.987321 2.363988 4.129068 2.416497 2.827491 14 C 3.954224 4.150151 6.368586 2.810479 5.007534 15 C 1.745282 4.159911 7.818186 2.983650 4.305808 16 C 5.220026 1.352006 3.584984 3.725609 3.280259 17 C 6.217185 3.612242 3.610603 2.754317 3.637569 18 C 2.535529 6.254810 9.940424 4.325575 5.687711 19 C 6.530236 2.337357 2.342375 4.862298 4.316678 20 C 7.369671 4.107613 2.351983 4.143889 4.597022 21 C 5.815849 3.380175 5.777056 4.225606 1.341889 22 C 1.715843 6.004513 10.124851 5.050081 5.825745 23 C 7.475293 3.588824 1.339780 4.991979 4.854669 24 C 3.981822 7.635247 11.095043 5.128430 6.689028 25 C 7.007807 4.992527 6.176194 4.080976 2.086352 26 C 4.700620 8.726333 12.399811 6.498934 7.833492 27 C 4.972008 8.049106 11.022693 4.847348 6.775214 28 C 6.075685 10.000499 13.501372 7.427217 8.875672 29 C 6.289727 9.413538 12.243302 6.028729 7.954091 30 C 6.757103 10.308083 13.429605 7.224429 8.928431 31 C 8.191052 11.706796 14.694999 8.462862 10.189250 32 H 2.790759 2.392830 6.062716 3.303591 4.043601 33 H 3.269223 3.867657 7.411270 2.534728 2.078947 34 H 3.210557 2.281146 6.431153 3.349454 2.061059 35 H 4.397944 4.978133 6.912755 2.503091 5.188733 36 H 4.820773 3.969746 5.435616 3.111260 5.134346 37 H 3.894353 4.687326 7.065476 3.832976 5.915824 38 H 5.159970 4.537342 6.325669 0.973337 2.547257 39 H 6.416897 4.489052 4.495173 2.346905 3.914086 40 H 6.946874 2.580591 2.607729 5.832070 4.984632 41 H 8.322571 5.190506 2.589635 4.773713 5.428903 42 H 5.671049 2.960225 5.833614 4.872381 2.128871 43 H 2.452354 6.810530 11.084241 6.082140 6.622988 44 H 7.964723 5.991943 6.594738 4.684546 3.127048 45 H 4.426944 8.700837 12.637215 6.990766 8.066849 46 H 4.901550 7.423448 10.095468 3.915848 6.100348 47 H 6.777855 10.863448 14.498289 8.468272 9.790552 48 H 7.115588 9.890708 12.362679 6.194588 8.267224 6 7 8 9 10 6 N 0.000000 7 N 5.220847 0.000000 8 N 7.043563 2.254170 0.000000 9 N 7.613769 10.943236 13.032069 0.000000 10 C 3.210510 2.970250 4.411752 10.367621 0.000000 11 C 2.487344 4.469482 5.834058 10.044043 1.555718 12 C 3.582861 2.427044 3.601449 10.444026 1.547727 13 C 4.646529 3.295270 4.150982 11.793013 1.531816 14 C 2.991048 5.401735 6.896439 10.058851 2.546194 15 C 1.295721 4.945107 6.473275 8.868214 2.533922 16 C 5.512588 4.080993 4.239364 12.905485 2.561882 17 C 5.450374 3.624471 4.530234 12.158272 2.550910 18 C 1.380436 6.093085 7.844538 6.862810 4.402603 19 C 6.838415 4.972195 4.699837 14.196646 3.854772 20 C 6.787565 4.593164 4.965177 13.509640 3.842029 21 C 6.094129 2.198825 1.322152 12.499021 3.526084 22 C 2.315419 6.489646 7.940615 7.763058 4.758760 23 C 7.360755 5.160774 5.024007 14.444076 4.321109 24 C 2.459843 6.866040 8.780046 5.387926 5.522778 25 C 6.527849 1.322092 1.355322 12.094613 4.072562 26 C 3.739008 8.065924 9.892445 4.831443 6.812487 27 C 2.840188 6.683815 8.779752 4.833183 5.581232 28 C 4.876844 8.955398 10.870751 3.508818 7.916889 29 C 4.224430 7.729134 9.865600 3.509617 6.881698 30 C 5.069818 8.804140 10.857844 2.596051 7.946014 31 C 6.473962 9.962291 12.041644 1.157890 9.275815 32 H 3.328398 4.935122 5.913839 10.940054 2.141089 33 H 3.024287 2.719980 4.205560 9.469684 2.158788 34 H 3.985634 3.302151 3.914735 11.049266 2.200517 35 H 2.746775 5.333887 7.092745 9.263878 2.808533 36 H 4.030356 5.489307 6.788237 11.018720 2.767383 37 H 3.216390 6.408457 7.849252 10.085761 3.494127 38 H 3.794408 2.056184 4.154646 9.728770 1.936569 39 H 5.212519 3.583316 4.914021 11.444626 2.723132 40 H 7.581143 5.774595 5.179477 15.046548 4.715535 41 H 7.524627 5.209480 5.612029 13.910899 4.717666 42 H 6.392430 3.226201 2.154319 13.054572 3.915911 43 H 3.358066 7.319654 8.667097 7.726379 5.769242 44 H 7.262444 2.101847 2.150436 12.344376 4.910880 45 H 4.091649 8.460749 10.129158 5.636061 7.099252 46 H 2.466538 5.915643 8.074268 5.653352 4.795343 47 H 5.842071 9.914066 11.767194 3.487290 8.899190 48 H 4.859913 7.874548 10.074391 3.488194 7.214949 11 12 13 14 15 11 C 0.000000 12 C 2.543426 0.000000 13 C 2.520726 2.530478 0.000000 14 C 1.530749 3.901280 3.063104 0.000000 15 C 1.507332 2.885729 3.860277 2.489204 0.000000 16 C 3.168525 3.064509 1.393453 3.849226 4.491945 17 C 3.545941 3.662404 1.395441 3.581987 4.887532 18 C 3.670420 4.415650 5.878267 4.268937 2.216189 19 C 4.441723 4.372797 2.449463 4.862608 5.826966 20 C 4.720462 4.817855 2.436603 4.643490 6.143121 21 C 4.797702 2.528359 3.430943 6.003845 5.389921 22 C 3.914228 4.499379 6.159321 4.777197 2.434901 23 C 5.056072 5.075636 2.789293 5.167297 6.510932 24 C 4.938535 5.560442 7.016735 5.310045 3.584616 25 C 5.598126 3.473026 4.010875 6.515194 6.178396 26 C 6.158386 6.708224 8.314735 6.566677 4.720161 27 C 5.221390 5.807251 7.019452 5.360796 4.125247 28 C 7.352661 7.845572 9.419101 7.640010 5.970820 29 C 6.584540 7.088141 8.293244 6.627254 5.510914 30 C 7.534803 8.010410 9.409099 7.665490 6.300217 31 C 8.918675 9.347755 10.717487 8.977368 7.720484 32 H 1.095175 2.810069 2.640030 2.160212 2.117486 33 H 2.858905 1.092801 3.454869 4.185286 2.639111 34 H 2.721084 1.089949 2.898259 4.204151 3.026083 35 H 2.159316 4.167277 3.515864 1.090434 2.734073 36 H 2.170130 4.240011 2.694369 1.092380 3.443099 37 H 2.162536 4.697359 4.011811 1.092034 2.723376 38 H 3.226645 2.447324 2.689629 3.762336 3.749011 39 H 3.730139 3.917989 2.132759 3.570068 4.906501 40 H 5.160841 5.044258 3.425998 5.656424 6.477418 41 H 5.600988 5.737785 3.423522 5.338000 6.997738 42 H 4.941082 2.861441 3.750597 6.231108 5.523206 43 H 4.949276 5.357191 7.155682 5.826282 3.494579 44 H 6.457877 4.456065 4.798367 7.242243 7.037013 45 H 6.334034 6.881931 8.582244 6.860915 4.839503 46 H 4.574867 5.195010 6.166453 4.618114 3.723429 47 H 8.290735 8.755569 10.407791 8.609137 6.866653 48 H 7.055806 7.523514 8.543857 6.967759 6.148568 16 17 18 19 20 16 C 0.000000 17 C 2.373022 0.000000 18 C 6.630333 6.767315 0.000000 19 C 1.383797 2.789355 7.987931 0.000000 20 C 2.755738 1.392006 8.106345 2.427728 0.000000 21 C 3.398425 4.188871 6.859831 4.126761 4.808813 22 C 6.646779 7.245708 1.368277 8.001941 8.518972 23 C 2.362546 2.386315 8.615452 1.386756 1.385427 24 C 7.906269 7.745340 1.475058 9.254195 9.116608 25 C 4.531087 4.159236 7.377867 5.128811 4.791929 26 C 9.121679 9.106353 2.508278 10.483520 10.473317 27 C 8.092668 7.514014 2.483618 9.390095 8.887144 28 C 10.316824 10.100031 3.778988 11.670344 11.478688 29 C 9.415785 8.685231 3.763035 10.695012 10.045929 30 C 10.448239 9.911795 4.266783 11.766118 11.285230 31 C 11.802099 11.137428 5.704927 13.104666 12.499701 32 H 2.764801 3.840201 4.315428 3.982873 4.804310 33 H 4.122694 4.471401 3.648769 5.449150 5.723181 34 H 2.942497 4.211795 4.667224 4.231057 5.211933 35 H 4.560695 3.779243 4.066181 5.578630 4.940888 36 H 3.393787 2.953523 5.334064 4.169088 3.801486 37 H 4.581317 4.586281 4.292238 5.538586 5.538221 38 H 3.964833 2.858733 4.913435 5.016034 4.172622 39 H 3.354327 1.083661 6.547297 3.872972 2.149076 40 H 2.153681 3.871958 8.651948 1.082647 3.412913 41 H 3.838754 2.167512 8.870436 3.399992 1.083188 42 H 3.330477 4.695287 7.083322 3.993476 5.206566 43 H 7.561673 8.280545 2.213105 8.908107 9.542052 44 H 5.405557 4.679107 8.120102 5.875568 5.195294 45 H 9.245952 9.498484 2.735511 10.610680 10.839905 46 H 7.322367 6.547614 2.671392 8.575229 7.910114 47 H 11.253742 11.134017 4.655827 12.616010 12.511223 48 H 9.754566 8.768693 4.633239 10.978432 10.094914 21 22 23 24 25 21 C 0.000000 22 C 6.828649 0.000000 23 C 4.757974 8.822211 0.000000 24 C 7.921302 2.537225 9.766856 0.000000 25 C 2.090467 7.696935 5.220287 8.152720 0.000000 26 C 9.006910 3.024579 11.070664 1.401108 9.319862 27 C 8.081890 3.766100 9.711604 1.400672 7.964338 28 C 10.080588 4.406188 12.173058 2.421707 10.190885 29 C 9.260914 4.947718 10.946382 2.421493 8.963361 30 C 10.194712 5.204228 12.116478 2.791875 10.028343 31 C 11.455808 6.618227 13.393638 4.230035 11.145603 32 H 4.770959 4.231682 4.833361 5.696988 5.925206 33 H 3.247267 3.811920 6.102918 4.677316 3.888050 34 H 2.643719 4.432579 5.190384 5.956394 4.134204 35 H 6.319966 4.865726 5.704776 4.856547 6.508997 36 H 5.987004 5.799106 4.309466 6.372054 6.459989 37 H 6.876217 4.680792 5.933344 5.332264 7.535357 38 H 3.771769 5.619583 5.062907 5.615424 3.253245 39 H 4.685219 7.216393 3.372967 7.354164 4.246468 40 H 4.577022 8.517574 2.162743 9.982087 5.825363 41 H 5.647165 9.387525 2.141041 9.782604 5.308825 42 H 1.081176 6.850671 4.881850 8.259310 3.151374 43 H 7.547452 1.079855 9.792103 2.941849 8.482074 44 H 3.134635 8.547781 5.754036 8.766373 1.080430 45 H 9.155142 2.729555 11.315799 2.161577 9.690252 46 H 7.434153 4.028520 8.799778 2.146060 7.200144 47 H 10.956837 5.071105 13.168221 3.406348 11.129341 48 H 9.587869 5.889821 11.098237 3.406357 9.064407 26 27 28 29 30 26 C 0.000000 27 C 2.416343 0.000000 28 C 1.385761 2.791253 0.000000 29 C 2.790253 1.386816 2.427847 0.000000 30 C 2.407541 2.408145 1.400058 1.399048 0.000000 31 C 3.721833 3.723109 2.455624 2.455774 1.438161 32 H 6.806311 6.149854 8.075780 7.528776 8.390681 33 H 5.781148 4.949372 6.877718 6.192927 7.053901 34 H 6.989250 6.420169 8.219914 7.740774 8.550213 35 H 6.176026 4.654681 7.115573 5.837481 6.969769 36 H 7.647881 6.343401 8.704085 7.578000 8.672902 37 H 6.462180 5.535386 7.555371 6.775719 7.691267 38 H 6.955573 5.254101 7.815890 6.342611 7.548624 39 H 8.745089 6.943771 9.630840 8.023049 9.309605 40 H 11.153148 10.224827 12.388370 11.556563 12.572490 41 H 11.163705 9.423188 12.095607 10.503140 11.794915 42 H 9.275069 8.581910 10.428697 9.815877 10.673565 43 H 2.918478 4.303383 4.249104 5.301923 5.278268 44 H 9.940092 8.433887 10.710127 9.323602 10.427438 45 H 1.084622 3.403718 2.134352 3.874743 3.386433 46 H 3.393953 1.083627 3.874790 2.149401 3.395235 47 H 2.149634 3.875345 1.084130 3.408337 2.156183 48 H 3.874443 2.150728 3.408240 1.084221 2.154795 31 32 33 34 35 31 C 0.000000 32 H 9.799911 0.000000 33 H 8.378857 3.333596 0.000000 34 H 9.928471 2.566048 1.782872 0.000000 35 H 8.218384 3.061723 4.258992 4.695681 0.000000 36 H 9.957006 2.504866 4.744179 4.525720 1.777801 37 H 9.003898 2.489260 4.906625 4.832530 1.774857 38 H 8.728213 4.038483 2.561705 3.504983 3.445304 39 H 10.466526 4.293044 4.513076 4.671314 3.443838 40 H 13.937525 4.519387 6.127542 4.697327 6.465996 41 H 12.945429 5.777794 6.578274 6.219775 5.491403 42 H 11.981542 4.679112 3.638873 2.535997 6.705861 43 H 6.620639 5.168388 4.627518 5.194432 5.928303 44 H 11.456300 6.865239 4.777343 5.185929 7.123404 45 H 4.587805 6.827498 5.990775 6.996336 6.631431 46 H 4.602255 5.587403 4.441754 5.917986 3.814320 47 H 2.673278 8.952297 7.775041 9.061839 8.130307 48 H 2.673063 8.064557 6.676275 8.279592 6.066469 36 37 38 39 40 36 H 0.000000 37 H 1.774319 0.000000 38 H 3.957245 4.797971 0.000000 39 H 3.081016 4.623987 2.397903 0.000000 40 H 4.991738 6.210186 5.991062 4.955554 0.000000 41 H 4.455012 6.225629 4.733125 2.503302 4.296839 42 H 6.209266 6.992775 4.582453 5.348773 4.206441 43 H 6.843989 5.658532 6.597583 8.271322 9.357331 44 H 7.145748 8.296336 3.770884 4.608649 6.600589 45 H 7.948508 6.661242 7.478415 9.249321 11.192436 46 H 5.525695 4.945231 4.329762 5.920733 9.461643 47 H 9.684968 8.461006 8.851396 10.690910 13.296932 48 H 7.832678 7.199636 6.432834 8.001214 11.896611 41 42 43 44 45 41 H 0.000000 42 H 6.130850 0.000000 43 H 10.429556 7.500872 0.000000 44 H 5.513118 4.167579 9.336190 0.000000 45 H 11.601607 9.301245 2.270989 10.389794 0.000000 46 H 8.400664 8.001700 4.771361 7.638296 4.294502 47 H 13.149027 11.258152 4.706610 11.658971 2.462481 48 H 10.447791 10.233744 6.321571 9.309762 4.958899 46 47 48 46 H 0.000000 47 H 4.958901 0.000000 48 H 2.486190 4.300520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893932 0.0618317 0.0598756 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3149864153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000019 0.000065 Rot= 1.000000 0.000009 -0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1345 233. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912431 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008260 -0.000003224 0.000012142 2 9 -0.000006433 -0.000005631 0.000000609 3 9 -0.000000535 0.000002281 -0.000001642 4 8 -0.000018087 0.000009186 0.000008421 5 7 0.000004548 -0.000001659 0.000003481 6 7 -0.000006029 0.000000094 -0.000006122 7 7 -0.000017685 -0.000008522 -0.000000372 8 7 0.000002698 0.000004740 0.000013954 9 7 0.000004611 0.000003254 -0.000004240 10 6 -0.000003777 0.000004981 -0.000001794 11 6 0.000002615 -0.000008068 0.000001528 12 6 0.000003584 0.000001361 -0.000001723 13 6 0.000008403 0.000005000 0.000012352 14 6 0.000001914 0.000008705 0.000003064 15 6 0.000002910 -0.000005092 -0.000018838 16 6 0.000008029 0.000004832 -0.000008523 17 6 -0.000001860 0.000002610 0.000002304 18 6 0.000014716 0.000002505 0.000005131 19 6 -0.000006032 -0.000001448 -0.000003683 20 6 0.000007533 0.000005264 -0.000001157 21 6 -0.000009023 -0.000009203 0.000002263 22 6 -0.000008080 -0.000006025 -0.000008613 23 6 -0.000001396 -0.000003189 0.000008512 24 6 -0.000007110 0.000001550 -0.000005540 25 6 0.000014066 0.000004226 -0.000008744 26 6 -0.000010912 -0.000002820 0.000000032 27 6 -0.000000354 -0.000006494 0.000014602 28 6 0.000013560 0.000005267 -0.000011981 29 6 0.000002081 0.000005207 -0.000005697 30 6 -0.000002599 -0.000002972 0.000006572 31 6 -0.000002450 0.000002566 0.000005560 32 1 0.000003046 -0.000003114 -0.000005351 33 1 -0.000001756 0.000001402 0.000000964 34 1 0.000002668 -0.000004891 -0.000000327 35 1 -0.000001077 0.000000544 -0.000002586 36 1 -0.000001703 0.000001781 -0.000003167 37 1 0.000001076 -0.000000674 -0.000002970 38 1 0.000004663 -0.000000603 0.000003285 39 1 -0.000000529 0.000001743 -0.000002829 40 1 0.000000859 -0.000001122 -0.000001997 41 1 -0.000000273 0.000003001 0.000001588 42 1 0.000001620 -0.000008008 0.000002249 43 1 -0.000002817 -0.000004938 -0.000001032 44 1 -0.000000773 0.000002249 0.000005690 45 1 0.000001222 -0.000000253 -0.000004801 46 1 -0.000002836 0.000002063 -0.000000329 47 1 -0.000001673 -0.000000441 -0.000004014 48 1 0.000001117 0.000001978 0.000003770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018838 RMS 0.000005948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022222 RMS 0.000004488 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.04D-08 DEPred=-5.77D-08 R= 7.00D-01 Trust test= 7.00D-01 RLast= 2.70D-03 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00281 0.00400 0.00496 0.00744 0.00828 Eigenvalues --- 0.00971 0.01075 0.01307 0.01463 0.01524 Eigenvalues --- 0.01584 0.01711 0.01728 0.01790 0.02004 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02175 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02241 0.02272 0.02276 Eigenvalues --- 0.02288 0.02398 0.02448 0.02495 0.02562 Eigenvalues --- 0.02733 0.02831 0.03966 0.04882 0.05077 Eigenvalues --- 0.05458 0.05643 0.05723 0.05833 0.06577 Eigenvalues --- 0.06776 0.07709 0.08335 0.09209 0.12478 Eigenvalues --- 0.14679 0.15851 0.15920 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16026 0.16072 0.16203 0.16847 Eigenvalues --- 0.17206 0.19136 0.20420 0.21961 0.22264 Eigenvalues --- 0.22582 0.23026 0.23206 0.23558 0.23976 Eigenvalues --- 0.24208 0.24544 0.24631 0.24897 0.24993 Eigenvalues --- 0.25001 0.25173 0.25809 0.25936 0.26503 Eigenvalues --- 0.28120 0.28849 0.29303 0.29626 0.30118 Eigenvalues --- 0.31621 0.32861 0.33153 0.34041 0.34366 Eigenvalues --- 0.34489 0.34571 0.34594 0.34874 0.35256 Eigenvalues --- 0.35365 0.35475 0.35483 0.35517 0.35586 Eigenvalues --- 0.35641 0.35733 0.35886 0.36072 0.36198 Eigenvalues --- 0.36828 0.39362 0.39833 0.41889 0.42499 Eigenvalues --- 0.42994 0.43706 0.45170 0.45685 0.46577 Eigenvalues --- 0.46676 0.47130 0.47381 0.47484 0.47646 Eigenvalues --- 0.48091 0.48738 0.49305 0.49980 0.52375 Eigenvalues --- 0.52832 0.53598 0.54950 0.56609 0.60840 Eigenvalues --- 0.62223 0.65615 1.29292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.67627405D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98117 0.15585 -0.05756 -0.07978 -0.00748 RFO-DIIS coefs: 0.00326 0.00454 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024200 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29810 0.00001 -0.00001 0.00003 0.00003 3.29813 R2 3.24247 -0.00001 0.00000 -0.00003 -0.00002 3.24245 R3 2.55492 -0.00000 -0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65840 -0.00001 0.00000 -0.00001 -0.00001 2.65839 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83934 R7 2.54909 0.00000 0.00000 -0.00001 -0.00001 2.54908 R8 2.74104 -0.00000 -0.00001 0.00001 -0.00000 2.74104 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44856 -0.00000 0.00001 -0.00000 0.00000 2.44856 R11 2.60865 0.00001 0.00000 0.00001 0.00001 2.60866 R12 2.49839 -0.00001 -0.00000 -0.00001 -0.00001 2.49838 R13 2.49851 0.00001 0.00000 0.00001 0.00001 2.49852 R14 2.56119 0.00001 0.00000 0.00001 0.00001 2.56120 R15 2.18810 0.00001 0.00000 0.00000 0.00001 2.18810 R16 2.93988 0.00001 0.00001 0.00002 0.00003 2.93991 R17 2.92478 -0.00002 0.00001 -0.00004 -0.00003 2.92475 R18 2.89471 -0.00001 0.00002 -0.00006 -0.00004 2.89468 R19 2.89270 -0.00001 0.00001 -0.00003 -0.00002 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00001 0.00000 -0.00001 2.06957 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00001 0.00001 -0.00000 2.05970 R24 2.63325 -0.00000 0.00002 -0.00002 -0.00001 2.63324 R25 2.63700 0.00000 0.00001 -0.00000 0.00000 2.63700 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06364 0.00000 -0.00000 0.00001 0.00000 2.06365 R29 2.61500 0.00001 -0.00001 0.00001 0.00000 2.61500 R30 2.63051 -0.00001 0.00000 -0.00001 -0.00001 2.63050 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04783 R32 2.58567 -0.00000 -0.00000 -0.00000 -0.00000 2.58567 R33 2.78746 -0.00001 0.00001 -0.00002 -0.00001 2.78744 R34 2.62059 -0.00001 0.00001 -0.00001 -0.00001 2.62058 R35 2.04591 -0.00000 0.00000 -0.00001 -0.00000 2.04591 R36 2.61808 0.00000 -0.00000 0.00001 0.00000 2.61808 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00001 -0.00000 2.04063 R40 2.64771 -0.00000 0.00001 -0.00000 0.00000 2.64771 R41 2.64689 -0.00001 0.00002 -0.00003 -0.00002 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61871 0.00001 -0.00001 0.00003 0.00002 2.61873 R44 2.04964 -0.00000 -0.00000 -0.00001 -0.00001 2.04963 R45 2.62070 0.00001 -0.00001 0.00001 0.00001 2.62071 R46 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R47 2.64573 -0.00001 0.00001 -0.00003 -0.00001 2.64571 R48 2.04871 -0.00000 0.00000 -0.00001 -0.00001 2.04870 R49 2.64382 -0.00000 0.00000 -0.00000 0.00000 2.64382 R50 2.04888 -0.00000 0.00000 -0.00001 -0.00001 2.04887 R51 2.71773 0.00000 -0.00001 0.00001 -0.00000 2.71773 A1 1.56055 -0.00000 0.00001 -0.00001 -0.00001 1.56054 A2 1.87640 0.00000 -0.00003 0.00003 0.00000 1.87640 A3 2.09747 -0.00001 0.00000 -0.00001 -0.00001 2.09746 A4 1.91293 0.00000 0.00001 -0.00002 -0.00001 1.91292 A5 2.26416 0.00001 -0.00001 0.00003 0.00002 2.26417 A6 1.95083 -0.00000 0.00000 -0.00001 -0.00001 1.95081 A7 1.79280 0.00001 -0.00001 0.00002 0.00001 1.79282 A8 1.79164 0.00000 0.00001 -0.00001 -0.00001 1.79164 A9 1.87152 0.00000 -0.00002 0.00004 0.00002 1.87154 A10 1.90140 -0.00001 -0.00004 -0.00000 -0.00004 1.90136 A11 1.92975 -0.00000 -0.00000 -0.00004 -0.00004 1.92971 A12 1.92124 0.00001 0.00000 0.00005 0.00006 1.92130 A13 1.91033 0.00000 0.00002 -0.00001 0.00002 1.91034 A14 1.92878 -0.00000 0.00003 -0.00005 -0.00001 1.92876 A15 1.94020 -0.00000 0.00000 -0.00001 -0.00000 1.94019 A16 1.94824 0.00001 -0.00001 0.00004 0.00003 1.94826 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92046 -0.00000 -0.00000 -0.00001 -0.00002 1.92044 A19 1.91262 -0.00000 0.00001 -0.00003 -0.00002 1.91260 A20 1.88242 -0.00000 0.00000 0.00001 0.00001 1.88243 A21 1.92794 -0.00002 -0.00002 -0.00004 -0.00006 1.92788 A22 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A23 1.87796 0.00001 -0.00000 0.00004 0.00004 1.87800 A24 1.89285 0.00001 0.00000 -0.00000 -0.00000 1.89285 A25 1.95315 0.00001 0.00002 0.00001 0.00003 1.95318 A26 1.91169 -0.00000 -0.00000 0.00001 0.00001 1.91170 A27 2.13285 0.00002 0.00001 0.00002 0.00003 2.13288 A28 2.11501 -0.00002 -0.00001 -0.00002 -0.00003 2.11498 A29 2.03533 -0.00000 -0.00000 -0.00000 -0.00001 2.03532 A30 1.91624 0.00000 0.00001 0.00001 0.00002 1.91626 A31 1.92915 -0.00000 0.00000 -0.00001 -0.00001 1.92915 A32 1.91902 -0.00000 -0.00001 -0.00001 -0.00001 1.91901 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89938 -0.00000 -0.00000 0.00000 -0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00001 0.00000 1.98871 A37 2.11424 -0.00000 0.00002 -0.00003 -0.00001 2.11423 A38 2.18024 0.00000 -0.00001 0.00002 0.00001 2.18025 A39 2.07454 0.00001 0.00001 -0.00000 0.00001 2.07455 A40 2.04855 -0.00001 -0.00001 -0.00000 -0.00001 2.04854 A41 2.16006 0.00000 -0.00000 0.00001 0.00001 2.16007 A42 2.12730 0.00000 0.00000 -0.00000 0.00000 2.12730 A43 2.06220 0.00000 0.00000 0.00002 0.00002 2.06221 A44 2.09365 -0.00000 -0.00001 -0.00002 -0.00002 2.09363 A45 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A46 2.07556 -0.00000 0.00002 -0.00003 -0.00001 2.07555 A47 2.20430 0.00001 -0.00002 0.00003 0.00001 2.20431 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04239 A49 2.11500 0.00000 0.00000 0.00000 0.00001 2.11501 A50 2.12578 -0.00000 -0.00000 0.00000 -0.00000 2.12578 A51 2.06733 0.00000 -0.00000 0.00001 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A54 1.92563 -0.00000 -0.00001 0.00002 0.00001 1.92563 A55 2.13943 -0.00000 0.00001 -0.00003 -0.00002 2.13941 A56 2.21810 0.00001 0.00000 0.00001 0.00002 2.21812 A57 1.92137 0.00001 -0.00000 0.00002 0.00002 1.92139 A58 2.11035 -0.00001 0.00000 -0.00003 -0.00003 2.11032 A59 2.25142 0.00000 0.00000 0.00001 0.00001 2.25143 A60 2.06685 0.00000 -0.00000 0.00001 0.00001 2.06686 A61 2.08238 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13396 -0.00000 0.00000 -0.00001 -0.00000 2.13395 A63 2.11855 0.00001 -0.00002 0.00004 0.00002 2.11857 A64 2.08453 -0.00000 0.00001 -0.00002 -0.00001 2.08452 A65 2.08011 -0.00000 0.00001 -0.00001 -0.00001 2.08010 A66 2.00157 -0.00001 0.00000 -0.00001 -0.00001 2.00156 A67 2.12460 0.00000 -0.00001 0.00001 0.00000 2.12461 A68 2.15700 0.00000 0.00001 -0.00000 0.00000 2.15700 A69 2.10622 0.00000 -0.00000 0.00001 0.00001 2.10622 A70 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A71 2.07746 -0.00000 -0.00000 -0.00001 -0.00001 2.07745 A72 2.10513 0.00000 -0.00000 0.00001 0.00001 2.10514 A73 2.07610 -0.00000 0.00001 -0.00002 -0.00001 2.07609 A74 2.10195 -0.00000 -0.00001 0.00001 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00001 2.08715 A76 2.10322 0.00000 -0.00001 0.00001 0.00001 2.10323 A77 2.09279 -0.00000 0.00001 -0.00001 0.00000 2.09279 A78 2.08796 0.00000 -0.00001 0.00000 -0.00001 2.08796 A79 2.10334 0.00000 -0.00000 0.00001 0.00001 2.10334 A80 2.09188 -0.00000 0.00001 -0.00001 -0.00000 2.09188 A81 2.09977 -0.00000 0.00001 -0.00001 0.00000 2.09977 A82 2.09099 -0.00000 -0.00001 -0.00000 -0.00001 2.09098 A83 2.09242 0.00000 -0.00001 0.00001 0.00000 2.09243 A84 3.14124 0.00000 0.00012 -0.00006 0.00006 3.14130 A85 3.14144 0.00000 0.00000 0.00010 0.00010 3.14155 D1 0.00630 -0.00000 -0.00001 0.00002 0.00000 0.00631 D2 -3.13653 0.00000 -0.00001 0.00002 0.00001 -3.13652 D3 -0.00637 0.00000 -0.00000 0.00002 0.00002 -0.00635 D4 3.12608 0.00000 0.00002 -0.00002 0.00000 3.12608 D5 -2.89375 -0.00000 -0.00015 0.00009 -0.00006 -2.89381 D6 -0.81491 0.00001 -0.00018 0.00018 -0.00000 -0.81491 D7 1.30794 -0.00000 -0.00016 0.00009 -0.00007 1.30786 D8 3.02851 0.00001 0.00000 0.00015 0.00016 3.02867 D9 0.01441 0.00001 0.00001 0.00017 0.00018 0.01459 D10 -1.02100 0.00000 0.00008 0.00013 0.00020 -1.02080 D11 1.05536 0.00000 0.00007 0.00009 0.00016 1.05552 D12 3.12551 0.00000 0.00007 0.00011 0.00018 3.12569 D13 1.96422 0.00000 0.00008 0.00010 0.00018 1.96440 D14 -2.24260 -0.00000 0.00007 0.00006 0.00013 -2.24247 D15 -0.17246 0.00000 0.00007 0.00008 0.00015 -0.17230 D16 -0.02028 -0.00001 -0.00001 -0.00020 -0.00021 -0.02049 D17 3.12777 -0.00000 0.00002 -0.00009 -0.00007 3.12770 D18 -3.01847 -0.00001 -0.00001 -0.00017 -0.00018 -3.01865 D19 0.12958 -0.00000 0.00002 -0.00006 -0.00005 0.12954 D20 -0.00429 -0.00000 0.00002 -0.00005 -0.00002 -0.00432 D21 3.13859 -0.00000 0.00002 -0.00005 -0.00003 3.13856 D22 -0.00084 0.00000 -0.00003 0.00007 0.00004 -0.00080 D23 -3.13461 0.00000 -0.00003 0.00006 0.00004 -3.13457 D24 -0.00430 -0.00000 -0.00000 -0.00010 -0.00010 -0.00440 D25 3.13193 -0.00000 0.00001 -0.00007 -0.00006 3.13187 D26 0.01628 0.00001 0.00001 0.00013 0.00014 0.01642 D27 -3.13214 0.00000 -0.00002 0.00001 -0.00001 -3.13214 D28 -0.00733 -0.00000 -0.00000 -0.00002 -0.00002 -0.00736 D29 3.13972 -0.00000 -0.00001 -0.00004 -0.00006 3.13967 D30 -0.92115 -0.00000 -0.00016 0.00001 -0.00014 -0.92129 D31 1.23042 -0.00000 -0.00017 0.00002 -0.00015 1.23027 D32 -3.00296 0.00000 -0.00017 0.00005 -0.00012 -3.00308 D33 -2.98716 0.00000 -0.00010 -0.00004 -0.00014 -2.98731 D34 -0.83560 0.00000 -0.00011 -0.00003 -0.00014 -0.83574 D35 1.21421 0.00000 -0.00011 -0.00000 -0.00012 1.21409 D36 1.17280 -0.00000 -0.00016 -0.00001 -0.00017 1.17262 D37 -2.95882 -0.00000 -0.00017 -0.00001 -0.00018 -2.95900 D38 -0.90901 -0.00000 -0.00017 0.00002 -0.00015 -0.90916 D39 1.29168 -0.00001 0.00008 -0.00006 0.00001 1.29170 D40 -0.78881 -0.00000 0.00009 -0.00002 0.00006 -0.78875 D41 -2.89953 -0.00000 0.00008 -0.00004 0.00004 -2.89949 D42 -2.94396 -0.00000 0.00003 0.00002 0.00005 -2.94391 D43 1.25873 0.00000 0.00004 0.00006 0.00010 1.25883 D44 -0.85199 -0.00000 0.00003 0.00004 0.00007 -0.85191 D45 -0.83175 0.00000 0.00008 0.00001 0.00010 -0.83165 D46 -2.91225 0.00001 0.00009 0.00006 0.00015 -2.91210 D47 1.26022 0.00000 0.00008 0.00004 0.00012 1.26035 D48 -3.04002 0.00000 0.00008 -0.00000 0.00007 -3.03995 D49 0.10367 0.00000 0.00006 0.00005 0.00011 0.10378 D50 1.18527 0.00000 0.00009 -0.00003 0.00007 1.18534 D51 -1.95422 0.00000 0.00007 0.00003 0.00010 -1.95412 D52 -0.93341 -0.00001 0.00005 -0.00006 -0.00001 -0.93342 D53 2.21028 -0.00001 0.00003 -0.00001 0.00002 2.21030 D54 1.10785 0.00000 -0.00001 -0.00002 -0.00003 1.10782 D55 -0.99292 0.00000 -0.00001 -0.00003 -0.00004 -0.99296 D56 -3.08613 0.00000 -0.00001 -0.00002 -0.00003 -3.08616 D57 -1.05955 -0.00000 0.00001 -0.00006 -0.00005 -1.05960 D58 3.12286 -0.00000 -0.00000 -0.00006 -0.00006 3.12280 D59 1.02966 -0.00000 0.00000 -0.00005 -0.00005 1.02961 D60 -3.12660 0.00000 0.00000 -0.00004 -0.00004 -3.12665 D61 1.05581 0.00000 -0.00001 -0.00004 -0.00005 1.05576 D62 -1.03740 0.00000 -0.00000 -0.00004 -0.00004 -1.03744 D63 1.86217 0.00000 -0.00003 0.00003 -0.00001 1.86216 D64 -1.28081 0.00000 -0.00003 0.00003 -0.00000 -1.28081 D65 -2.25828 0.00000 -0.00004 0.00003 -0.00000 -2.25828 D66 0.88193 0.00000 -0.00004 0.00004 0.00000 0.88194 D67 -0.17274 -0.00000 -0.00003 -0.00000 -0.00003 -0.17277 D68 2.96748 -0.00000 -0.00003 0.00000 -0.00002 2.96745 D69 0.00810 -0.00000 0.00002 -0.00005 -0.00003 0.00807 D70 3.14113 0.00000 -0.00001 0.00003 0.00002 3.14116 D71 -3.13550 -0.00000 0.00004 -0.00010 -0.00006 -3.13556 D72 -0.00247 0.00000 0.00001 -0.00002 -0.00001 -0.00248 D73 3.13969 0.00000 0.00000 -0.00001 -0.00001 3.13969 D74 0.00709 0.00000 -0.00000 0.00001 0.00001 0.00710 D75 0.00009 0.00000 -0.00002 0.00004 0.00002 0.00011 D76 -3.13252 0.00000 -0.00002 0.00006 0.00004 -3.13248 D77 3.13619 0.00000 -0.00003 0.00007 0.00004 3.13624 D78 -0.00359 0.00000 -0.00002 0.00006 0.00004 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00001 -0.00001 0.00303 D80 -3.13674 -0.00000 0.00001 -0.00002 -0.00001 -3.13675 D81 0.00153 -0.00000 0.00001 -0.00003 -0.00002 0.00151 D82 -3.13986 0.00000 0.00000 0.00000 0.00001 -3.13986 D83 3.13398 -0.00000 0.00002 -0.00006 -0.00004 3.13394 D84 -0.00741 -0.00000 0.00001 -0.00002 -0.00001 -0.00743 D85 0.00553 -0.00000 0.00002 -0.00005 -0.00003 0.00550 D86 -3.12597 -0.00000 -0.00001 -0.00001 -0.00002 -3.12599 D87 3.13862 -0.00000 0.00002 -0.00005 -0.00003 3.13859 D88 0.00712 -0.00000 -0.00001 -0.00001 -0.00002 0.00711 D89 -2.95343 -0.00000 -0.00006 -0.00011 -0.00017 -2.95360 D90 0.18833 -0.00000 -0.00005 -0.00015 -0.00020 0.18813 D91 0.19698 -0.00000 -0.00006 -0.00011 -0.00017 0.19681 D92 -2.94445 -0.00000 -0.00005 -0.00015 -0.00020 -2.94464 D93 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D94 -0.00125 0.00000 -0.00001 0.00001 0.00001 -0.00125 D95 -0.00259 0.00000 -0.00000 0.00001 0.00001 -0.00259 D96 3.13851 0.00000 -0.00001 0.00002 0.00001 3.13852 D97 3.14017 -0.00000 -0.00001 0.00002 0.00001 3.14018 D98 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D99 -0.00162 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 D100 3.14046 -0.00000 0.00001 -0.00003 -0.00002 3.14045 D101 -3.13301 -0.00000 0.00000 -0.00003 -0.00003 -3.13304 D102 0.02226 -0.00000 -0.00001 -0.00003 -0.00004 0.02221 D103 0.00842 -0.00000 -0.00001 0.00001 0.00000 0.00842 D104 -3.11950 -0.00000 -0.00002 0.00000 -0.00001 -3.11952 D105 3.13469 0.00000 -0.00000 0.00002 0.00002 3.13471 D106 -0.00428 0.00000 0.00000 0.00003 0.00003 -0.00425 D107 -0.00674 -0.00000 0.00001 -0.00001 -0.00001 -0.00675 D108 3.13747 0.00000 0.00001 -0.00001 0.00000 3.13747 D109 -0.00449 -0.00000 0.00000 -0.00001 -0.00000 -0.00449 D110 -3.13929 0.00000 -0.00000 0.00000 0.00000 -3.13929 D111 3.12360 0.00000 0.00001 -0.00000 0.00001 3.12361 D112 -0.01120 0.00000 0.00001 0.00001 0.00002 -0.01119 D113 0.00118 0.00000 -0.00000 0.00001 0.00001 0.00119 D114 -3.13880 -0.00000 0.00000 -0.00001 -0.00000 -3.13881 D115 3.14011 0.00000 -0.00001 0.00001 0.00000 3.14011 D116 0.00013 -0.00000 -0.00000 -0.00001 -0.00001 0.00012 D117 -0.00119 0.00000 -0.00000 0.00001 0.00001 -0.00118 D118 -3.13951 0.00000 -0.00001 0.00001 0.00001 -3.13951 D119 3.13365 0.00000 0.00001 -0.00000 0.00000 3.13366 D120 -0.00467 0.00000 -0.00000 0.00000 0.00000 -0.00467 D121 0.00284 -0.00000 0.00000 -0.00001 -0.00001 0.00283 D122 3.14116 -0.00000 0.00001 -0.00002 -0.00001 3.14115 D123 -3.14035 0.00000 -0.00001 0.00001 0.00000 -3.14035 D124 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001006 0.000006 NO RMS Displacement 0.000242 0.000004 NO Predicted change in Energy=-1.331434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752757 -1.557911 2.612380 2 9 0 -3.552739 -0.913288 1.744770 3 9 0 -6.942169 -0.983926 -1.480249 4 8 0 -0.784646 0.299791 -1.228612 5 7 0 -2.195164 2.003955 0.779886 6 7 0 1.567103 -1.040574 0.239666 7 7 0 -1.987789 2.740453 -0.331032 8 7 0 -3.819153 3.468197 0.763396 9 7 0 8.690437 0.793278 -1.726043 10 6 0 -1.505593 -0.182677 -0.121171 11 6 0 -0.868682 -1.542232 0.286571 12 6 0 -1.380666 0.832370 1.040502 13 6 0 -2.976719 -0.398501 -0.489428 14 6 0 -0.781413 -2.492687 -0.910163 15 6 0 0.496317 -1.355122 0.897978 16 6 0 -3.934078 -0.758448 0.456935 17 6 0 -3.422882 -0.244229 -1.802592 18 6 0 2.665728 -0.935682 1.068910 19 6 0 -5.270458 -0.961008 0.160359 20 6 0 -4.755668 -0.438842 -2.153984 21 6 0 -3.296351 2.440476 1.410366 22 6 0 2.411369 -1.178175 2.391285 23 6 0 -5.654797 -0.793881 -1.161548 24 6 0 3.970114 -0.574377 0.482553 25 6 0 -2.985259 3.607481 -0.295915 26 6 0 5.154963 -0.669119 1.224351 27 6 0 4.028460 -0.126716 -0.843363 28 6 0 6.371338 -0.316205 0.661996 29 6 0 5.240643 0.227181 -1.416632 30 6 0 6.415595 0.134354 -0.662837 31 6 0 7.675724 0.499405 -1.252002 32 1 0 -1.522873 -1.974079 1.051386 33 1 0 -0.335090 1.140021 1.120072 34 1 0 -1.708644 0.407298 1.989043 35 1 0 -0.118656 -2.072923 -1.667525 36 1 0 -1.769877 -2.649112 -1.348072 37 1 0 -0.384438 -3.458564 -0.590735 38 1 0 -1.020770 1.236706 -1.346154 39 1 0 -2.697485 0.027006 -2.560586 40 1 0 -5.980110 -1.235885 0.930397 41 1 0 -5.099421 -0.320067 -3.174288 42 1 0 -3.663575 1.988234 2.321170 43 1 0 3.090017 -1.147021 3.230661 44 1 0 -3.107572 4.364082 -1.057443 45 1 0 5.133200 -1.032989 2.245878 46 1 0 3.110317 -0.058548 -1.414865 47 1 0 7.286708 -0.392624 1.237832 48 1 0 5.283544 0.575941 -2.442328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.734469 4.679099 0.000000 4 O 4.535182 4.239681 6.294946 0.000000 5 N 4.973445 3.359214 6.047289 2.987943 0.000000 6 N 2.561361 5.338008 8.681534 3.079471 4.869872 7 N 5.886442 4.484177 6.303775 2.865316 1.348915 8 N 7.041510 4.497941 5.882904 4.818208 2.186691 9 N 9.346484 12.839559 15.735223 9.500956 11.235734 10 C 3.803119 2.864670 5.660870 1.406757 2.463488 11 C 2.835260 3.118666 6.349851 2.386606 3.818161 12 C 3.568716 2.874234 6.370513 2.405775 1.450497 13 C 4.987428 2.363989 4.129073 2.416441 2.827328 14 C 3.954212 4.150111 6.368381 2.810578 5.007470 15 C 1.745297 4.160184 7.818237 2.983620 4.305975 16 C 5.220297 1.352003 3.584987 3.725568 3.280090 17 C 6.217210 3.612240 3.610601 2.754215 3.637420 18 C 2.535533 6.255128 9.940434 4.325515 5.687994 19 C 6.530530 2.337347 2.342378 4.862239 4.316510 20 C 7.369754 4.107604 2.351983 4.143779 4.596850 21 C 5.816116 3.380132 5.777038 4.225565 1.341889 22 C 1.715831 6.004893 10.124978 5.050005 5.826037 23 C 7.475495 3.588814 1.339782 4.991892 4.854494 24 C 3.981820 7.635534 11.094965 5.128352 6.689310 25 C 7.008011 4.992372 6.175824 4.080863 2.086359 26 C 4.700638 8.726657 12.399781 6.498828 7.833725 27 C 4.971993 8.049330 11.022483 4.847300 6.775559 28 C 6.075713 10.000811 13.501279 7.427109 8.875922 29 C 6.289723 9.413751 12.243029 6.028660 7.954424 30 C 6.757111 10.308338 13.429393 7.224330 8.928720 31 C 8.191061 11.707038 14.694733 8.462757 10.189538 32 H 2.790769 2.392993 6.062866 3.303612 4.043568 33 H 3.269438 3.867763 7.411229 2.534640 2.078938 34 H 3.210777 2.281295 6.431274 3.349423 2.061086 35 H 4.397975 4.978095 6.912403 2.503189 5.188703 36 H 4.820745 3.969553 5.435340 3.111426 5.134210 37 H 3.894309 4.687339 7.065332 3.833051 5.915779 38 H 5.159968 4.537306 6.325516 0.973335 2.547139 39 H 6.416830 4.489064 4.495159 2.346810 3.914002 40 H 6.947249 2.580581 2.607730 5.832021 4.984479 41 H 8.322606 5.190497 2.589632 4.773590 5.428746 42 H 5.671325 2.960296 5.833840 4.872373 2.128857 43 H 2.452323 6.810926 11.084404 6.082054 6.623298 44 H 7.964907 5.991761 6.594246 4.684415 3.127054 45 H 4.426980 8.701206 12.637285 6.990657 8.067037 46 H 4.901519 7.423624 10.095200 3.915844 6.100736 47 H 6.777890 10.863779 14.498226 8.468148 9.790771 48 H 7.115576 9.890879 12.362316 6.194538 8.267585 6 7 8 9 10 6 N 0.000000 7 N 5.221027 0.000000 8 N 7.043797 2.254169 0.000000 9 N 7.613731 10.943585 13.032357 0.000000 10 C 3.210554 2.970058 4.411791 10.367600 0.000000 11 C 2.487350 4.469365 5.834127 10.044002 1.555731 12 C 3.583099 2.427032 3.601471 10.444252 1.547711 13 C 4.646521 3.294860 4.150977 11.792882 1.531797 14 C 2.991031 5.401527 6.896434 10.058785 2.546192 15 C 1.295723 4.945198 6.473469 8.868185 2.533957 16 C 5.512694 4.080593 4.239299 12.905488 2.561885 17 C 5.450224 3.623991 4.530280 12.157910 2.550875 18 C 1.380443 6.093360 7.844819 6.862811 4.402640 19 C 6.838485 4.971740 4.699765 14.196571 3.854772 20 C 6.787421 4.592627 4.965190 13.509218 3.841996 21 C 6.094378 2.198815 1.322158 12.499336 3.526095 22 C 2.315423 6.489935 7.940919 7.763099 4.758786 23 C 7.360713 5.160254 5.023973 14.443803 4.321093 24 C 2.459836 6.866341 8.780317 5.387933 5.522797 25 C 6.528038 1.322088 1.355330 12.094911 4.072499 26 C 3.739027 8.066183 9.892655 4.831460 6.812494 27 C 2.840135 6.684190 8.780097 4.833170 5.581258 28 C 4.876858 8.955683 10.870974 3.508832 7.916895 29 C 4.224384 7.729509 9.865932 3.509597 6.881709 30 C 5.069797 8.804472 10.858118 2.596053 7.946014 31 C 6.473937 9.962629 12.041917 1.157894 9.275808 32 H 3.328404 4.934981 5.913899 10.940022 2.141099 33 H 3.024640 2.720019 4.205511 9.469991 2.158771 34 H 3.985872 3.302163 3.914787 11.049512 2.200524 35 H 2.746799 5.333710 7.092747 9.263835 2.808529 36 H 4.030353 5.489013 6.788173 11.018669 2.767387 37 H 3.216326 6.408275 7.849264 10.085654 3.494126 38 H 3.794459 2.055932 4.154600 9.728745 1.936565 39 H 5.212279 3.582928 4.914142 11.444142 2.723108 40 H 7.581272 5.774175 5.179383 15.046565 4.715543 41 H 7.524411 5.208949 5.612075 13.910325 4.717626 42 H 6.392678 3.226184 2.154334 13.054863 3.915963 43 H 3.358072 7.319988 8.667425 7.726472 5.769260 44 H 7.262602 2.101846 2.150445 12.344662 4.910800 45 H 4.091698 8.460959 10.129317 5.636075 7.099263 46 H 2.466446 5.916062 8.074671 5.653333 4.795381 47 H 5.842093 9.914323 11.767378 3.487316 8.899187 48 H 4.859850 7.874959 10.074766 3.488154 7.214961 11 12 13 14 15 11 C 0.000000 12 C 2.543476 0.000000 13 C 2.520737 2.530437 0.000000 14 C 1.530736 3.901307 3.063005 0.000000 15 C 1.507332 2.885914 3.860310 2.489181 0.000000 16 C 3.168595 3.064501 1.393450 3.849135 4.492097 17 C 3.545892 3.662362 1.395443 3.581808 4.887462 18 C 3.670424 4.415894 5.878281 4.268932 2.216189 19 C 4.441777 4.372796 2.449465 4.862467 5.827101 20 C 4.720427 4.817816 2.436602 4.643282 6.143076 21 C 4.797755 2.528370 3.430914 6.003821 5.390124 22 C 3.914217 4.499604 6.159374 4.777171 2.434892 23 C 5.056083 5.075619 2.789296 5.167108 6.510978 24 C 4.938532 5.560674 7.016706 5.310045 3.584607 25 C 5.598101 3.473035 4.010663 6.515082 6.178526 26 C 6.158414 6.708406 8.314717 6.566743 4.720181 27 C 5.221344 5.807533 7.019378 5.360705 4.125201 28 C 7.352685 7.845766 9.419061 7.640065 5.970838 29 C 6.584495 7.088406 8.293143 6.627168 5.510875 30 C 7.534787 8.010635 9.409015 7.665471 6.300202 31 C 8.918653 9.347975 10.717383 8.977340 7.720465 32 H 1.095171 2.810070 2.640118 2.160184 2.117491 33 H 2.859007 1.092799 3.454814 4.185406 2.639375 34 H 2.721142 1.089948 2.898301 4.204173 3.026285 35 H 2.159320 4.167349 3.515696 1.090433 2.734087 36 H 2.170114 4.239986 2.694250 1.092380 3.443077 37 H 2.162518 4.697394 4.011754 1.092035 2.723318 38 H 3.226672 2.447271 2.689537 3.762413 3.749033 39 H 3.730057 3.917965 2.132773 3.569885 4.906354 40 H 5.160917 5.044273 3.426000 5.656295 6.477606 41 H 5.600927 5.737744 3.423520 5.337765 6.997640 42 H 4.941175 2.861435 3.750698 6.231133 5.523423 43 H 4.949258 5.357405 7.155741 5.826252 3.494566 44 H 6.457828 4.456071 4.798120 7.242098 7.037115 45 H 6.334098 6.882074 8.582264 6.861047 4.839555 46 H 4.574782 5.195333 6.166360 4.617934 3.723351 47 H 8.290771 8.755736 10.407756 8.609223 6.866682 48 H 7.055737 7.523799 8.543728 6.967619 6.148511 16 17 18 19 20 16 C 0.000000 17 C 2.373016 0.000000 18 C 6.630488 6.767186 0.000000 19 C 1.383799 2.789352 7.988064 0.000000 20 C 2.755731 1.392001 8.106233 2.427725 0.000000 21 C 3.398359 4.188884 6.860133 4.126706 4.808811 22 C 6.646998 7.245644 1.368276 8.002166 8.518949 23 C 2.362545 2.386315 8.615462 1.386753 1.385429 24 C 7.906377 7.745146 1.475052 9.254268 9.116412 25 C 4.530826 4.158998 7.378126 5.128490 4.791607 26 C 9.121818 9.106171 2.508288 10.483639 10.473146 27 C 8.092705 7.513750 2.483597 9.390069 8.886847 28 C 10.316938 10.099808 3.779004 11.670425 11.478459 29 C 9.415797 8.684922 3.763025 10.694950 10.045572 30 C 10.448288 9.911509 4.266782 11.766109 11.284910 31 C 11.802125 11.137110 5.704925 13.104626 12.499336 32 H 2.764966 3.840261 4.315433 3.983044 4.804405 33 H 4.122699 4.471306 3.649119 5.449150 5.723090 34 H 2.942597 4.211841 4.667481 4.231179 5.212004 35 H 4.560550 3.778925 4.066225 5.578403 4.940520 36 H 3.393586 2.953383 5.334064 4.168828 3.801280 37 H 4.581286 4.586141 4.292186 5.538513 5.538061 38 H 3.964735 2.858609 4.913459 5.015912 4.172470 39 H 3.354330 1.083662 6.547065 3.872971 2.149060 40 H 2.153685 3.871954 8.652158 1.082646 3.412908 41 H 3.838747 2.167506 8.870246 3.399989 1.083187 42 H 3.330587 4.695449 7.083610 3.993645 5.206761 43 H 7.561908 8.280490 2.213109 8.908361 9.542048 44 H 5.405254 4.678803 8.120337 5.875176 5.194872 45 H 9.246146 9.498358 2.735533 10.610876 10.839811 46 H 7.322362 6.547328 2.671360 8.575147 7.909781 47 H 11.253873 11.133801 4.655846 12.616118 12.511010 48 H 9.754531 8.768341 4.633223 10.978304 10.094489 21 22 23 24 25 21 C 0.000000 22 C 6.828975 0.000000 23 C 4.757948 8.822320 0.000000 24 C 7.921597 2.537227 9.766789 0.000000 25 C 2.090472 7.697217 5.219937 8.152985 0.000000 26 C 9.007158 3.024596 11.070636 1.401110 9.320072 27 C 8.082242 3.766099 9.711427 1.400663 7.964684 28 C 10.080851 4.406222 12.172978 2.421720 10.191114 29 C 9.261256 4.947732 10.946152 2.421496 8.963700 30 C 10.195012 5.204251 12.116299 2.791880 10.028625 31 C 11.456107 6.618251 13.393415 4.230039 11.145888 32 H 4.770994 4.231673 4.833501 5.696986 5.925167 33 H 3.247233 3.812224 6.102872 4.677646 3.888030 34 H 2.643765 4.432835 5.190490 5.956634 4.134241 35 H 6.319962 4.865751 5.704456 4.856595 6.508895 36 H 5.986903 5.799074 4.309208 6.372065 6.459810 37 H 6.876213 4.680721 5.933216 5.332223 7.535263 38 H 3.771701 5.619580 5.062762 5.615436 3.253121 39 H 4.685289 7.216223 3.372960 7.353858 4.246334 40 H 4.576960 8.517890 2.162737 9.982241 5.825047 41 H 5.647186 9.387434 2.141042 9.782312 5.308517 42 H 1.081175 6.850986 4.882054 8.259582 3.151382 43 H 7.547801 1.079854 9.792240 2.941869 8.482394 44 H 3.134642 8.548044 5.753588 8.766619 1.080431 45 H 9.155347 2.729577 11.315856 2.161576 9.690411 46 H 7.434544 4.028508 8.799551 2.146049 7.200546 47 H 10.957069 5.071141 13.168165 3.406358 11.129534 48 H 9.588240 5.889833 11.097933 3.406355 9.064791 26 27 28 29 30 26 C 0.000000 27 C 2.416330 0.000000 28 C 1.385770 2.791252 0.000000 29 C 2.790249 1.386820 2.427845 0.000000 30 C 2.407539 2.408145 1.400051 1.399048 0.000000 31 C 3.721829 3.723110 2.455612 2.455774 1.438159 32 H 6.806345 6.149807 8.075812 7.528733 8.390669 33 H 5.781396 4.949775 6.877979 6.193298 7.054210 34 H 6.989458 6.420441 8.220135 7.741037 8.550452 35 H 6.176137 4.654625 7.115669 5.837424 6.969786 36 H 7.647950 6.343337 8.704148 7.577939 8.672899 37 H 6.462236 5.535223 7.555412 6.775571 7.691209 38 H 6.955526 5.254184 7.815847 6.342666 7.548618 39 H 8.744785 6.943401 9.630491 8.022629 9.309200 40 H 11.153362 10.224870 12.388548 11.556575 12.572568 41 H 11.163434 9.422782 12.095263 10.502655 11.794469 42 H 9.275298 8.582231 10.428939 9.816190 10.673839 43 H 2.918505 4.303414 4.249160 5.301977 5.278325 44 H 9.940281 8.434219 10.710335 9.323930 10.427705 45 H 1.084616 3.403703 2.134350 3.874733 3.386421 46 H 3.393942 1.083628 3.874790 2.149404 3.395236 47 H 2.149644 3.875340 1.084127 3.408331 2.156174 48 H 3.874434 2.150732 3.408231 1.084216 2.154792 31 32 33 34 35 31 C 0.000000 32 H 9.799894 0.000000 33 H 8.379157 3.333641 0.000000 34 H 9.928707 2.566061 1.782875 0.000000 35 H 8.218388 3.061710 4.259171 4.695748 0.000000 36 H 9.956996 2.504811 4.744246 4.525675 1.777800 37 H 9.003832 2.489235 4.906758 4.832563 1.774857 38 H 8.728201 4.038495 2.561596 3.504943 3.445392 39 H 10.466089 4.293063 4.512976 4.671354 3.443489 40 H 13.937572 4.519572 6.127574 4.697468 6.465793 41 H 12.944924 5.777869 6.578163 6.219841 5.490980 42 H 11.981815 4.679196 3.638807 2.536025 6.705902 43 H 6.620702 5.168367 4.627796 5.194677 5.928330 44 H 11.456573 6.865181 4.777321 5.185963 7.123261 45 H 4.587791 6.827575 5.990961 6.996515 6.631604 46 H 4.602258 5.587316 4.442218 5.918276 3.814159 47 H 2.673261 8.952345 7.775260 9.062039 8.130432 48 H 2.673062 8.064487 6.676670 8.279866 6.066347 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957365 4.798034 0.000000 39 H 3.080950 4.623818 2.397830 0.000000 40 H 4.991463 6.210129 5.990947 4.955551 0.000000 41 H 4.454815 6.225430 4.732970 2.503276 4.296833 42 H 6.209219 6.992820 4.582409 5.348952 4.206605 43 H 6.843949 5.658456 6.597572 8.271157 9.357687 44 H 7.145542 8.296208 3.770753 4.608453 6.600198 45 H 7.948635 6.661390 7.478340 9.249071 11.192735 46 H 5.525556 4.944958 4.329929 5.920351 9.461619 47 H 9.685059 8.461094 8.851322 10.690565 13.297145 48 H 7.832567 7.199419 6.432930 8.000758 11.896550 41 42 43 44 45 41 H 0.000000 42 H 6.131065 0.000000 43 H 10.429483 7.501200 0.000000 44 H 5.512690 4.167592 9.336498 0.000000 45 H 11.601422 9.301436 2.270991 10.389930 0.000000 46 H 8.400224 8.002055 4.771383 7.638688 4.294489 47 H 13.148698 11.258366 4.706665 11.659142 2.462482 48 H 10.447228 10.234082 6.321626 9.310142 4.958884 46 47 48 46 H 0.000000 47 H 4.958897 0.000000 48 H 2.486196 4.300507 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893851 0.0618308 0.0598757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3141944127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000003 -0.000015 -0.000031 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.50D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2578 214. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 5 cycles NFock= 5 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 0.000002576 -0.000002803 0.000003704 2 9 -0.000001674 -0.000002015 0.000002265 3 9 -0.000000141 0.000002232 -0.000000788 4 8 -0.000003320 -0.000002207 0.000003507 5 7 -0.000013073 -0.000007976 -0.000001800 6 7 -0.000008561 0.000001092 0.000003587 7 7 -0.000001356 0.000011203 0.000010021 8 7 0.000002011 -0.000009647 0.000004498 9 7 -0.000001922 0.000004222 0.000002601 10 6 0.000002911 0.000001748 -0.000004691 11 6 0.000001985 0.000000355 -0.000000058 12 6 0.000003120 -0.000003275 -0.000002446 13 6 -0.000001365 -0.000002967 0.000008320 14 6 0.000000602 0.000003261 -0.000001436 15 6 0.000000603 0.000000956 -0.000015344 16 6 0.000006383 -0.000000672 -0.000007665 17 6 -0.000003061 0.000003120 -0.000000725 18 6 0.000010078 0.000000150 0.000003973 19 6 -0.000006111 -0.000000196 -0.000005041 20 6 0.000004098 0.000002601 -0.000000597 21 6 0.000005473 0.000008742 0.000014854 22 6 -0.000003291 -0.000003081 -0.000006260 23 6 -0.000001700 -0.000001539 0.000006173 24 6 -0.000000751 -0.000002843 -0.000002151 25 6 0.000005334 -0.000000840 -0.000005550 26 6 -0.000004608 0.000000250 -0.000003981 27 6 0.000001190 -0.000001171 0.000004113 28 6 0.000001370 0.000001376 -0.000005884 29 6 0.000000406 0.000002806 -0.000000685 30 6 -0.000001720 0.000001431 0.000004702 31 6 0.000004415 -0.000000277 -0.000006061 32 1 0.000000254 -0.000002281 -0.000001975 33 1 0.000000582 0.000000174 0.000003182 34 1 -0.000000455 -0.000003422 0.000000254 35 1 -0.000000440 0.000001563 -0.000002596 36 1 -0.000000738 0.000000665 -0.000003752 37 1 0.000000870 -0.000000259 -0.000004424 38 1 0.000002252 0.000001569 0.000002458 39 1 -0.000000710 0.000002648 0.000000179 40 1 0.000001025 -0.000001406 -0.000000952 41 1 -0.000000646 0.000003297 0.000001158 42 1 -0.000000140 -0.000006040 0.000003151 43 1 -0.000000057 -0.000004496 -0.000001560 44 1 -0.000001220 0.000001395 0.000005719 45 1 0.000000636 -0.000001888 -0.000000804 46 1 -0.000001507 0.000001995 -0.000000406 47 1 -0.000000256 -0.000000719 -0.000001956 48 1 0.000000650 0.000003170 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015344 RMS 0.000004105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008647 RMS 0.000002018 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= -1.08D-08 DEPred=-1.33D-08 R= 8.14D-01 Trust test= 8.14D-01 RLast= 9.37D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00280 0.00404 0.00490 0.00747 0.00782 Eigenvalues --- 0.00965 0.01061 0.01306 0.01459 0.01530 Eigenvalues --- 0.01616 0.01691 0.01719 0.01798 0.02008 Eigenvalues --- 0.02088 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02214 0.02236 0.02243 0.02273 0.02280 Eigenvalues --- 0.02290 0.02398 0.02467 0.02498 0.02573 Eigenvalues --- 0.02791 0.03470 0.04042 0.04884 0.05080 Eigenvalues --- 0.05466 0.05644 0.05723 0.05829 0.06531 Eigenvalues --- 0.07190 0.07911 0.08403 0.09249 0.12491 Eigenvalues --- 0.14675 0.15652 0.15893 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16003 Eigenvalues --- 0.16007 0.16032 0.16060 0.16162 0.16937 Eigenvalues --- 0.17436 0.19270 0.20377 0.21967 0.22209 Eigenvalues --- 0.22672 0.22704 0.23480 0.23970 0.24136 Eigenvalues --- 0.24307 0.24537 0.24620 0.24968 0.24990 Eigenvalues --- 0.25026 0.25205 0.25648 0.25985 0.27124 Eigenvalues --- 0.28197 0.28597 0.29299 0.29695 0.31031 Eigenvalues --- 0.31582 0.32527 0.33065 0.33903 0.34404 Eigenvalues --- 0.34493 0.34570 0.34599 0.34872 0.35224 Eigenvalues --- 0.35373 0.35458 0.35480 0.35522 0.35575 Eigenvalues --- 0.35623 0.35708 0.35897 0.36054 0.36200 Eigenvalues --- 0.36623 0.39660 0.39861 0.41892 0.42526 Eigenvalues --- 0.43009 0.43664 0.44866 0.45695 0.46267 Eigenvalues --- 0.46658 0.46955 0.47154 0.47488 0.47613 Eigenvalues --- 0.48022 0.48271 0.49309 0.49923 0.52439 Eigenvalues --- 0.52845 0.53545 0.54892 0.56611 0.61152 Eigenvalues --- 0.62285 0.65934 1.29474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.15923165D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14691 -0.05193 -0.09497 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015141 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 3.29813 0.00000 0.00000 0.00003 0.00003 3.29816 R2 3.24245 -0.00000 -0.00001 -0.00001 -0.00001 3.24244 R3 2.55492 0.00000 -0.00000 0.00001 0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65839 -0.00000 0.00000 -0.00002 -0.00001 2.65837 R6 1.83934 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00001 0.00001 -0.00000 2.54908 R8 2.74104 0.00000 0.00000 0.00000 0.00001 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44856 -0.00001 0.00000 -0.00001 -0.00001 2.44856 R11 2.60866 0.00001 0.00000 0.00001 0.00002 2.60868 R12 2.49838 -0.00001 0.00000 -0.00001 -0.00001 2.49837 R13 2.49852 -0.00000 0.00000 -0.00000 0.00000 2.49852 R14 2.56120 0.00000 0.00000 0.00001 0.00001 2.56122 R15 2.18810 -0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00001 0.00001 2.93991 R17 2.92475 0.00000 0.00000 -0.00001 -0.00000 2.92475 R18 2.89468 0.00000 -0.00001 0.00000 -0.00001 2.89467 R19 2.89267 0.00000 -0.00000 -0.00000 -0.00001 2.89266 R20 2.84844 -0.00000 0.00000 -0.00001 -0.00001 2.84844 R21 2.06957 0.00000 -0.00000 -0.00000 -0.00000 2.06957 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63324 -0.00000 -0.00000 -0.00000 -0.00001 2.63323 R25 2.63700 0.00000 0.00000 0.00001 0.00001 2.63701 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61500 0.00000 -0.00000 0.00001 0.00001 2.61501 R30 2.63050 -0.00000 -0.00000 -0.00001 -0.00001 2.63049 R31 2.04783 -0.00000 -0.00000 0.00000 0.00000 2.04783 R32 2.58567 -0.00000 0.00000 -0.00001 -0.00001 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00001 -0.00001 2.78744 R34 2.62058 -0.00001 0.00000 -0.00001 -0.00001 2.62058 R35 2.04591 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61808 0.00000 0.00000 0.00000 0.00001 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00001 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00001 -0.00001 2.64686 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00001 0.00001 2.61874 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04962 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64571 -0.00000 0.00000 -0.00001 -0.00001 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64382 -0.00000 0.00000 -0.00000 0.00000 2.64382 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00001 0.00000 2.71773 A1 1.56054 -0.00000 -0.00000 -0.00000 -0.00001 1.56053 A2 1.87640 0.00000 -0.00001 0.00002 0.00001 1.87641 A3 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91292 0.00000 -0.00000 0.00001 0.00000 1.91293 A5 2.26417 0.00000 0.00000 0.00001 0.00002 2.26419 A6 1.95081 0.00000 -0.00001 0.00001 0.00001 1.95082 A7 1.79282 0.00000 -0.00000 0.00001 0.00001 1.79283 A8 1.79164 0.00001 -0.00001 0.00003 0.00001 1.79165 A9 1.87154 -0.00000 0.00000 -0.00002 -0.00002 1.87152 A10 1.90136 0.00000 0.00000 -0.00001 -0.00001 1.90136 A11 1.92971 0.00000 0.00000 -0.00001 -0.00000 1.92970 A12 1.92130 -0.00000 0.00000 -0.00000 -0.00000 1.92130 A13 1.91034 0.00000 -0.00001 0.00002 0.00001 1.91036 A14 1.92876 0.00000 -0.00000 0.00002 0.00002 1.92878 A15 1.94019 0.00000 0.00000 -0.00000 0.00000 1.94020 A16 1.94826 -0.00000 0.00000 -0.00002 -0.00001 1.94825 A17 1.85780 0.00000 -0.00001 0.00001 0.00001 1.85780 A18 1.92044 0.00000 -0.00000 -0.00000 -0.00000 1.92044 A19 1.91260 -0.00000 -0.00000 0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00001 1.88244 A21 1.92788 0.00001 -0.00000 0.00002 0.00001 1.92790 A22 1.89965 -0.00000 0.00000 -0.00002 -0.00002 1.89963 A23 1.87800 -0.00000 -0.00000 0.00001 0.00001 1.87801 A24 1.89285 -0.00000 -0.00000 0.00001 0.00000 1.89285 A25 1.95318 -0.00000 0.00001 -0.00001 -0.00000 1.95318 A26 1.91170 0.00000 -0.00000 -0.00000 -0.00001 1.91169 A27 2.13288 0.00001 -0.00001 0.00004 0.00003 2.13292 A28 2.11498 -0.00000 0.00001 -0.00003 -0.00002 2.11496 A29 2.03532 -0.00000 0.00000 -0.00001 -0.00001 2.03531 A30 1.91626 0.00000 0.00001 0.00000 0.00001 1.91627 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91901 0.00000 -0.00000 0.00000 -0.00000 1.91901 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98871 -0.00000 0.00000 -0.00001 -0.00001 1.98870 A37 2.11423 -0.00000 0.00000 -0.00001 -0.00001 2.11422 A38 2.18025 0.00000 -0.00000 0.00002 0.00001 2.18026 A39 2.07455 0.00000 -0.00000 0.00001 0.00001 2.07456 A40 2.04854 -0.00000 0.00000 -0.00002 -0.00002 2.04852 A41 2.16007 0.00000 0.00000 0.00001 0.00001 2.16008 A42 2.12730 0.00000 -0.00000 0.00001 0.00001 2.12731 A43 2.06221 -0.00000 0.00001 -0.00000 0.00001 2.06222 A44 2.09363 -0.00000 -0.00001 -0.00000 -0.00001 2.09362 A45 2.00330 -0.00000 0.00000 -0.00001 -0.00001 2.00329 A46 2.07555 -0.00000 -0.00000 -0.00001 -0.00001 2.07554 A47 2.20431 0.00000 -0.00000 0.00002 0.00002 2.20433 A48 2.04239 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11501 -0.00000 0.00000 -0.00000 0.00000 2.11501 A50 2.12578 0.00000 -0.00000 -0.00000 -0.00000 2.12578 A51 2.06733 0.00000 -0.00000 0.00001 0.00001 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09081 -0.00000 0.00000 -0.00001 -0.00001 2.09080 A54 1.92563 -0.00000 0.00001 -0.00002 -0.00001 1.92562 A55 2.13941 0.00000 -0.00001 -0.00001 -0.00001 2.13940 A56 2.21812 0.00000 -0.00000 0.00003 0.00003 2.21814 A57 1.92139 0.00000 0.00000 0.00001 0.00002 1.92140 A58 2.11032 -0.00000 -0.00001 -0.00001 -0.00002 2.11030 A59 2.25143 -0.00000 0.00001 -0.00000 0.00000 2.25143 A60 2.06686 0.00000 -0.00000 0.00001 0.00001 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13395 -0.00000 0.00000 -0.00001 -0.00001 2.13394 A63 2.11857 0.00000 0.00000 0.00001 0.00001 2.11858 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00001 2.08452 A65 2.08010 -0.00000 -0.00000 -0.00001 -0.00001 2.08009 A66 2.00156 -0.00001 0.00001 -0.00003 -0.00002 2.00154 A67 2.12461 0.00000 -0.00001 0.00002 0.00001 2.12462 A68 2.15700 0.00000 -0.00000 0.00001 0.00001 2.15701 A69 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09943 0.00000 0.00000 0.00000 0.00000 2.09944 A71 2.07745 -0.00000 -0.00000 -0.00000 -0.00001 2.07744 A72 2.10514 0.00000 0.00000 0.00001 0.00001 2.10515 A73 2.07609 -0.00000 0.00000 -0.00001 -0.00001 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 -0.00000 2.08715 A76 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A77 2.09279 -0.00000 0.00000 -0.00001 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 -0.00000 2.08796 A79 2.10334 0.00000 0.00000 0.00001 0.00001 2.10335 A80 2.09188 -0.00000 0.00000 -0.00001 -0.00001 2.09188 A81 2.09977 -0.00000 0.00001 -0.00001 -0.00000 2.09977 A82 2.09098 0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09243 0.00000 -0.00000 0.00001 0.00000 2.09243 A84 3.14130 -0.00000 -0.00002 0.00001 -0.00001 3.14128 A85 3.14155 -0.00000 0.00001 -0.00019 -0.00018 3.14137 D1 0.00631 -0.00000 0.00001 -0.00003 -0.00003 0.00628 D2 -3.13652 0.00000 -0.00001 0.00002 0.00001 -3.13651 D3 -0.00635 0.00000 -0.00000 0.00002 0.00002 -0.00634 D4 3.12608 0.00000 0.00000 0.00003 0.00003 3.12611 D5 -2.89381 0.00000 -0.00010 0.00013 0.00003 -2.89379 D6 -0.81491 -0.00000 -0.00010 0.00011 0.00001 -0.81490 D7 1.30786 0.00000 -0.00010 0.00012 0.00002 1.30789 D8 3.02867 -0.00000 0.00002 0.00001 0.00003 3.02870 D9 0.01459 -0.00000 0.00001 -0.00012 -0.00011 0.01448 D10 -1.02080 -0.00000 0.00005 -0.00003 0.00002 -1.02078 D11 1.05552 0.00000 0.00004 -0.00002 0.00002 1.05554 D12 3.12569 -0.00000 0.00004 -0.00003 0.00001 3.12570 D13 1.96440 0.00000 0.00007 0.00013 0.00019 1.96459 D14 -2.24247 0.00000 0.00006 0.00013 0.00020 -2.24227 D15 -0.17230 0.00000 0.00006 0.00013 0.00019 -0.17212 D16 -0.02049 0.00001 -0.00001 0.00013 0.00012 -0.02037 D17 3.12770 0.00000 0.00000 0.00002 0.00002 3.12773 D18 -3.01865 0.00000 -0.00003 -0.00001 -0.00004 -3.01869 D19 0.12954 -0.00000 -0.00001 -0.00012 -0.00014 0.12940 D20 -0.00432 0.00000 -0.00001 0.00004 0.00003 -0.00429 D21 3.13856 0.00000 0.00000 -0.00001 -0.00001 3.13855 D22 -0.00080 -0.00000 0.00001 -0.00002 -0.00001 -0.00082 D23 -3.13457 -0.00000 0.00001 -0.00003 -0.00001 -3.13459 D24 -0.00440 0.00000 -0.00001 0.00008 0.00007 -0.00433 D25 3.13187 0.00000 -0.00000 0.00004 0.00004 3.13191 D26 0.01642 -0.00000 0.00001 -0.00008 -0.00007 0.01634 D27 -3.13214 0.00000 -0.00001 0.00004 0.00003 -3.13212 D28 -0.00736 0.00000 0.00000 -0.00000 0.00000 -0.00736 D29 3.13967 0.00000 -0.00000 0.00004 0.00003 3.13970 D30 -0.92129 -0.00000 -0.00000 0.00004 0.00004 -0.92125 D31 1.23027 0.00000 0.00000 0.00003 0.00003 1.23030 D32 -3.00308 -0.00000 0.00000 0.00003 0.00003 -3.00304 D33 -2.98731 0.00000 -0.00000 0.00006 0.00006 -2.98725 D34 -0.83574 0.00000 -0.00000 0.00005 0.00005 -0.83569 D35 1.21409 0.00000 -0.00000 0.00005 0.00005 1.21415 D36 1.17262 -0.00000 -0.00000 0.00003 0.00003 1.17265 D37 -2.95900 0.00000 0.00000 0.00002 0.00002 -2.95897 D38 -0.90916 -0.00000 0.00000 0.00002 0.00003 -0.90914 D39 1.29170 0.00000 0.00002 -0.00002 -0.00000 1.29170 D40 -0.78875 0.00000 0.00003 -0.00002 0.00001 -0.78874 D41 -2.89949 0.00000 0.00003 -0.00001 0.00001 -2.89947 D42 -2.94391 -0.00000 0.00003 -0.00005 -0.00002 -2.94393 D43 1.25883 -0.00000 0.00003 -0.00004 -0.00001 1.25882 D44 -0.85191 -0.00000 0.00003 -0.00004 -0.00001 -0.85192 D45 -0.83165 -0.00000 0.00002 -0.00002 -0.00000 -0.83165 D46 -2.91210 -0.00000 0.00002 -0.00001 0.00001 -2.91209 D47 1.26035 0.00000 0.00002 -0.00001 0.00001 1.26036 D48 -3.03995 -0.00000 -0.00001 0.00004 0.00003 -3.03991 D49 0.10378 -0.00000 0.00002 0.00002 0.00004 0.10382 D50 1.18534 0.00000 -0.00001 0.00005 0.00005 1.18539 D51 -1.95412 -0.00000 0.00002 0.00004 0.00005 -1.95407 D52 -0.93342 0.00000 -0.00000 0.00003 0.00003 -0.93339 D53 2.21030 0.00000 0.00002 0.00002 0.00004 2.21034 D54 1.10782 -0.00000 -0.00002 -0.00003 -0.00006 1.10776 D55 -0.99296 -0.00000 -0.00003 -0.00003 -0.00006 -0.99302 D56 -3.08616 -0.00000 -0.00002 -0.00004 -0.00006 -3.08622 D57 -1.05960 0.00000 -0.00003 -0.00001 -0.00004 -1.05965 D58 3.12280 0.00000 -0.00003 -0.00001 -0.00005 3.12276 D59 1.02961 0.00000 -0.00003 -0.00002 -0.00004 1.02956 D60 -3.12665 0.00000 -0.00003 -0.00002 -0.00005 -3.12669 D61 1.05576 0.00000 -0.00004 -0.00002 -0.00005 1.05571 D62 -1.03744 -0.00000 -0.00003 -0.00002 -0.00005 -1.03749 D63 1.86216 -0.00000 -0.00004 0.00000 -0.00003 1.86213 D64 -1.28081 0.00000 -0.00005 0.00006 0.00001 -1.28080 D65 -2.25828 -0.00000 -0.00003 -0.00001 -0.00004 -2.25832 D66 0.88194 0.00000 -0.00005 0.00005 0.00000 0.88194 D67 -0.17277 -0.00000 -0.00003 -0.00001 -0.00004 -0.17280 D68 2.96745 0.00000 -0.00005 0.00005 0.00000 2.96745 D69 0.00807 0.00000 -0.00001 0.00001 0.00001 0.00808 D70 3.14116 -0.00000 0.00001 -0.00002 -0.00000 3.14115 D71 -3.13556 0.00000 -0.00003 0.00003 0.00000 -3.13556 D72 -0.00248 -0.00000 -0.00001 -0.00000 -0.00001 -0.00249 D73 3.13969 0.00000 -0.00001 0.00001 -0.00000 3.13968 D74 0.00710 0.00000 -0.00001 0.00002 0.00001 0.00711 D75 0.00011 -0.00000 0.00001 -0.00001 0.00000 0.00011 D76 -3.13248 0.00000 0.00001 0.00000 0.00001 -3.13247 D77 3.13624 -0.00000 0.00002 -0.00002 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00002 -0.00001 0.00000 -0.00354 D79 0.00303 0.00000 -0.00000 0.00001 0.00001 0.00304 D80 -3.13675 0.00000 -0.00001 0.00002 0.00001 -3.13674 D81 0.00151 0.00000 -0.00001 0.00001 0.00000 0.00151 D82 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13394 0.00000 -0.00001 0.00000 -0.00001 3.13393 D84 -0.00743 -0.00000 0.00000 -0.00001 -0.00001 -0.00743 D85 0.00550 0.00000 -0.00001 -0.00000 -0.00001 0.00549 D86 -3.12599 -0.00000 -0.00001 -0.00001 -0.00002 -3.12601 D87 3.13859 0.00000 -0.00001 0.00000 -0.00000 3.13859 D88 0.00711 -0.00000 -0.00001 -0.00001 -0.00002 0.00709 D89 -2.95360 -0.00000 -0.00006 -0.00015 -0.00021 -2.95380 D90 0.18813 -0.00000 -0.00007 -0.00013 -0.00020 0.18793 D91 0.19681 -0.00000 -0.00006 -0.00015 -0.00021 0.19660 D92 -2.94464 -0.00000 -0.00007 -0.00013 -0.00020 -2.94485 D93 3.14083 0.00000 -0.00001 0.00002 0.00001 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00001 -0.00000 -0.00125 D95 -0.00259 0.00000 -0.00000 0.00001 0.00001 -0.00258 D96 3.13852 -0.00000 0.00001 -0.00001 -0.00001 3.13852 D97 3.14018 -0.00000 0.00001 -0.00003 -0.00002 3.14016 D98 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00163 -0.00000 0.00000 -0.00002 -0.00002 -0.00165 D100 3.14045 0.00000 -0.00001 0.00001 -0.00000 3.14044 D101 -3.13304 0.00000 -0.00001 0.00000 -0.00001 -3.13304 D102 0.02221 -0.00000 -0.00002 -0.00001 -0.00002 0.02219 D103 0.00842 -0.00000 0.00000 -0.00001 -0.00001 0.00841 D104 -3.11952 -0.00000 -0.00000 -0.00003 -0.00003 -3.11954 D105 3.13471 -0.00000 0.00001 -0.00001 0.00000 3.13472 D106 -0.00425 -0.00000 0.00001 -0.00000 0.00001 -0.00424 D107 -0.00675 0.00000 -0.00000 0.00001 0.00001 -0.00674 D108 3.13747 0.00000 0.00000 0.00001 0.00001 3.13749 D109 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D110 -3.13929 0.00000 -0.00000 0.00000 0.00000 -3.13929 D111 3.12361 0.00000 0.00000 0.00002 0.00002 3.12363 D112 -0.01119 0.00000 0.00001 0.00001 0.00002 -0.01117 D113 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D114 -3.13881 -0.00000 -0.00000 -0.00000 -0.00000 -3.13881 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 D117 -0.00118 0.00000 0.00000 0.00001 0.00001 -0.00118 D118 -3.13951 0.00000 0.00000 0.00000 0.00001 -3.13950 D119 3.13366 0.00000 0.00000 0.00001 0.00001 3.13367 D120 -0.00467 0.00000 0.00000 0.00001 0.00001 -0.00466 D121 0.00283 -0.00000 -0.00000 -0.00001 -0.00001 0.00282 D122 3.14115 -0.00000 -0.00000 -0.00001 -0.00001 3.14114 D123 -3.14035 -0.00000 0.00000 -0.00001 -0.00000 -3.14035 D124 -0.00203 -0.00000 0.00000 -0.00000 -0.00000 -0.00203 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000859 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-4.182384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752715 -1.557973 2.612352 2 9 0 -3.552850 -0.913258 1.744768 3 9 0 -6.942204 -0.983839 -1.480321 4 8 0 -0.784681 0.299732 -1.228627 5 7 0 -2.195102 2.003918 0.779924 6 7 0 1.567081 -1.040601 0.239645 7 7 0 -1.987749 2.740420 -0.330996 8 7 0 -3.818942 3.468315 0.763593 9 7 0 8.690376 0.793480 -1.725994 10 6 0 -1.505614 -0.182733 -0.121185 11 6 0 -0.868699 -1.542301 0.286519 12 6 0 -1.380633 0.832298 1.040492 13 6 0 -2.976745 -0.398529 -0.489426 14 6 0 -0.781409 -2.492716 -0.910240 15 6 0 0.496294 -1.355188 0.897931 16 6 0 -3.934137 -0.758432 0.456916 17 6 0 -3.422886 -0.244275 -1.802603 18 6 0 2.665702 -0.935706 1.068907 19 6 0 -5.270523 -0.960954 0.160319 20 6 0 -4.755665 -0.438857 -2.154017 21 6 0 -3.296144 2.440586 1.410555 22 6 0 2.411319 -1.178222 2.391270 23 6 0 -5.654832 -0.793846 -1.161594 24 6 0 3.970083 -0.574377 0.482561 25 6 0 -2.985151 3.607514 -0.295819 26 6 0 5.154908 -0.668872 1.224427 27 6 0 4.028451 -0.126934 -0.843422 28 6 0 6.371280 -0.315941 0.662062 29 6 0 5.240625 0.226983 -1.416702 30 6 0 6.415554 0.134388 -0.662842 31 6 0 7.675680 0.499447 -1.252014 32 1 0 -1.522889 -1.974180 1.051314 33 1 0 -0.335049 1.139929 1.120038 34 1 0 -1.708587 0.407219 1.989038 35 1 0 -0.118694 -2.072905 -1.667611 36 1 0 -1.769876 -2.649185 -1.348129 37 1 0 -0.384374 -3.458581 -0.590844 38 1 0 -1.020771 1.236657 -1.346149 39 1 0 -2.697472 0.026913 -2.560599 40 1 0 -5.980199 -1.235787 0.930350 41 1 0 -5.099395 -0.320097 -3.174330 42 1 0 -3.663301 1.988374 2.321402 43 1 0 3.089949 -1.147091 3.230660 44 1 0 -3.107480 4.364112 -1.057349 45 1 0 5.133138 -1.032546 2.246021 46 1 0 3.110322 -0.058944 -1.414971 47 1 0 7.286630 -0.392169 1.237951 48 1 0 5.283544 0.575570 -2.442453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439173 0.000000 3 F 8.734494 4.679092 0.000000 4 O 4.535171 4.239715 6.294919 0.000000 5 N 4.973378 3.359214 6.047345 2.987945 0.000000 6 N 2.561368 5.338100 8.681558 3.079464 4.869807 7 N 5.886393 4.484161 6.303784 2.865323 1.348915 8 N 7.041416 4.497965 5.883162 4.818257 2.186683 9 N 9.346498 12.839615 15.735208 9.500940 11.235586 10 C 3.803099 2.864720 5.660877 1.406751 2.463500 11 C 2.835265 3.118791 6.349887 2.386590 3.818175 12 C 3.568657 2.874282 6.370552 2.405762 1.450499 13 C 4.987405 2.363994 4.129084 2.416429 2.827360 14 C 3.954230 4.150258 6.368445 2.810542 5.007484 15 C 1.745312 4.160289 7.818263 2.983606 4.305941 16 C 5.220321 1.352004 3.584991 3.725566 3.280115 17 C 6.217176 3.612240 3.610599 2.754182 3.637481 18 C 2.535539 6.255213 9.940460 4.325519 5.687910 19 C 6.530566 2.337339 2.342379 4.862230 4.316548 20 C 7.369732 4.107596 2.351983 4.143739 4.596916 21 C 5.816017 3.380216 5.777336 4.225634 1.341890 22 C 1.715824 6.004955 10.124989 5.049992 5.825939 23 C 7.475508 3.588806 1.339780 4.991872 4.854555 24 C 3.981824 7.635609 11.094980 5.128354 6.689210 25 C 7.007950 4.992360 6.175909 4.080885 2.086366 26 C 4.700652 8.726713 12.399798 6.498798 7.833519 27 C 4.971991 8.049420 11.022486 4.847336 6.775573 28 C 6.075734 10.000870 13.501287 7.427081 8.875727 29 C 6.289728 9.413833 12.243018 6.028680 7.954414 30 C 6.757124 10.308406 13.429386 7.224322 8.928612 31 C 8.191077 11.707105 14.694720 8.462750 10.189432 32 H 2.790778 2.393152 6.062914 3.303598 4.043610 33 H 3.269389 3.867829 7.411259 2.534626 2.078930 34 H 3.210687 2.281366 6.431348 3.349407 2.061092 35 H 4.398022 4.978207 6.912412 2.503128 5.188678 36 H 4.820749 3.969692 5.435424 3.111431 5.134276 37 H 3.894322 4.687536 7.065455 3.833005 5.915795 38 H 5.159936 4.537326 6.325502 0.973334 2.547141 39 H 6.416781 4.489073 4.495150 2.346774 3.914079 40 H 6.947307 2.580567 2.607732 5.832016 4.984503 41 H 8.322573 5.190488 2.589627 4.773542 5.428819 42 H 5.671193 2.960434 5.834240 4.872440 2.128851 43 H 2.452303 6.810971 11.084408 6.082047 6.623196 44 H 7.964854 5.991731 6.594285 4.684433 3.127062 45 H 4.427005 8.701257 12.637321 6.990617 8.066762 46 H 4.901503 7.423723 10.095196 3.915918 6.100859 47 H 6.777914 10.863827 14.498235 8.468105 9.790519 48 H 7.115579 9.890970 12.362297 6.194579 8.267650 6 7 8 9 10 6 N 0.000000 7 N 5.220974 0.000000 8 N 7.043727 2.254157 0.000000 9 N 7.613732 10.943442 13.032107 0.000000 10 C 3.210544 2.970067 4.411856 10.367575 0.000000 11 C 2.487353 4.469373 5.834193 10.044003 1.555734 12 C 3.583034 2.427035 3.601473 10.444145 1.547709 13 C 4.646521 3.294877 4.151125 11.792866 1.531794 14 C 2.991033 5.401527 6.896537 10.058790 2.546194 15 C 1.295720 4.945172 6.473445 8.868187 2.533946 16 C 5.512733 4.080588 4.239423 12.905497 2.561904 17 C 5.450200 3.624038 4.530514 12.157874 2.550860 18 C 1.380452 6.093294 7.844694 6.862816 4.402632 19 C 6.838528 4.971737 4.699942 14.196581 3.854790 20 C 6.787403 4.592664 4.965469 13.509177 3.841983 21 C 6.094313 2.198817 1.322159 12.499102 3.526191 22 C 2.315420 6.489860 7.940768 7.763120 4.758760 23 C 7.360733 5.160275 5.024227 14.443793 4.321101 24 C 2.459836 6.866259 8.780162 5.387941 5.522785 25 C 6.527980 1.322082 1.355337 12.094714 4.072530 26 C 3.739048 8.065987 9.892354 4.831458 6.812456 27 C 2.840099 6.684232 8.780085 4.833181 5.581274 28 C 4.876873 8.955493 10.870672 3.508822 7.916861 29 C 4.224356 7.729522 9.865885 3.509609 6.881714 30 C 5.069790 8.804375 10.857932 2.596056 7.945997 31 C 6.473930 9.962534 12.041727 1.157895 9.275792 32 H 3.328407 4.935010 5.914000 10.940025 2.141106 33 H 3.024550 2.720016 4.205466 9.469858 2.158771 34 H 3.985796 3.302168 3.914795 11.049393 2.200519 35 H 2.746837 5.333667 7.092793 9.263870 2.808511 36 H 4.030366 5.489069 6.788362 11.018693 2.767420 37 H 3.216289 6.408271 7.849372 10.085617 3.494129 38 H 3.794420 2.055939 4.154645 9.728672 1.936564 39 H 5.212232 3.583010 4.914387 11.444093 2.723090 40 H 7.581333 5.774156 5.179519 15.046589 4.715565 41 H 7.524377 5.208997 5.612384 13.910266 4.717608 42 H 6.392597 3.226183 2.154349 13.054597 3.916062 43 H 3.358071 7.319914 8.667247 7.726513 5.769233 44 H 7.262550 2.101847 2.150456 12.344468 4.910822 45 H 4.091744 8.460692 10.128923 5.636063 7.099217 46 H 2.466373 5.916229 8.074800 5.653350 4.795422 47 H 5.842116 9.914072 11.766992 3.487296 8.899140 48 H 4.859810 7.875057 10.074818 3.488166 7.214983 11 12 13 14 15 11 C 0.000000 12 C 2.543477 0.000000 13 C 2.520746 2.530446 0.000000 14 C 1.530732 3.901300 3.063038 0.000000 15 C 1.507329 2.885875 3.860304 2.489172 0.000000 16 C 3.168659 3.064533 1.393446 3.849227 4.492141 17 C 3.545867 3.662376 1.395447 3.581787 4.887431 18 C 3.670433 4.415821 5.878280 4.268944 2.216198 19 C 4.441840 4.372837 2.449471 4.862565 5.827149 20 C 4.720414 4.817838 2.436605 4.643278 6.143054 21 C 4.797847 2.528382 3.431110 6.003953 5.390108 22 C 3.914211 4.499521 6.159347 4.777173 2.434892 23 C 5.056114 5.075658 2.789308 5.167164 6.510998 24 C 4.938534 5.560592 7.016701 5.310047 3.584607 25 C 5.598133 3.473044 4.010728 6.515121 6.178504 26 C 6.158440 6.708251 8.314695 6.566816 4.720203 27 C 5.221313 5.807534 7.019390 5.360611 4.125173 28 C 7.352706 7.845624 9.419040 7.640121 5.970857 29 C 6.584464 7.088390 8.293146 6.627078 5.510851 30 C 7.534780 8.010553 9.409004 7.665453 6.300198 31 C 8.918645 9.347897 10.717371 8.977316 7.720461 32 H 1.095169 2.810102 2.640124 2.160177 2.117493 33 H 2.859002 1.092799 3.454820 4.185377 2.639331 34 H 2.721142 1.089947 2.898316 4.204176 3.026234 35 H 2.159322 4.167316 3.515695 1.090433 2.734106 36 H 2.170112 4.240017 2.694320 1.092381 3.443071 37 H 2.162513 4.697385 4.011806 1.092037 2.723286 38 H 3.226660 2.447257 2.689542 3.762384 3.749005 39 H 3.730003 3.917980 2.132780 3.569805 4.906299 40 H 5.160998 5.044315 3.426004 5.656418 6.477675 41 H 5.600897 5.737763 3.423522 5.337732 6.997603 42 H 4.941277 2.861435 3.750922 6.231290 5.523396 43 H 4.949248 5.357324 7.155708 5.826249 3.494564 44 H 6.457851 4.456080 4.798164 7.242122 7.037094 45 H 6.334157 6.881871 8.582240 6.861192 4.839604 46 H 4.574716 5.195410 6.166387 4.617745 3.723292 47 H 8.290803 8.755556 10.407725 8.609314 6.866709 48 H 7.055690 7.523834 8.543743 6.967476 6.148476 16 17 18 19 20 16 C 0.000000 17 C 2.373007 0.000000 18 C 6.630523 6.767167 0.000000 19 C 1.383804 2.789347 7.988106 0.000000 20 C 2.755722 1.391996 8.106219 2.427718 0.000000 21 C 3.398555 4.189144 6.860006 4.126952 4.809112 22 C 6.647011 7.245604 1.368273 8.002190 8.518917 23 C 2.362545 2.386316 8.615483 1.386749 1.385432 24 C 7.906404 7.745123 1.475049 9.254301 9.116391 25 C 4.530858 4.159122 7.378040 5.128537 4.791736 26 C 9.121832 9.106137 2.508292 10.483665 10.473120 27 C 8.092742 7.513735 2.483586 9.390101 8.886824 28 C 10.316952 10.099772 3.779012 11.670448 11.478428 29 C 9.415824 8.684897 3.763021 10.694972 10.045536 30 C 10.448306 9.911475 4.266784 11.766128 11.284873 31 C 11.802141 11.137075 5.704928 13.104641 12.499294 32 H 2.765044 3.840235 4.315442 3.983122 4.804394 33 H 4.122734 4.471308 3.649025 5.449190 5.723098 34 H 2.942654 4.211866 4.667387 4.231252 5.212047 35 H 4.560599 3.778861 4.066278 5.578450 4.940466 36 H 3.393694 2.953402 5.334082 4.168941 3.801309 37 H 4.581421 4.586139 4.292160 5.538667 5.538089 38 H 3.964734 2.858612 4.913425 5.015907 4.172460 39 H 3.354325 1.083663 6.547029 3.872966 2.149048 40 H 2.153689 3.871948 8.652217 1.082645 3.412901 41 H 3.838738 2.167502 8.870218 3.399980 1.083186 42 H 3.330856 4.695736 7.083450 3.993992 5.207118 43 H 7.561911 8.280449 2.213108 8.908374 9.542012 44 H 5.405258 4.678901 8.120262 5.875185 5.194969 45 H 9.246162 9.498330 2.735546 10.610911 10.839798 46 H 7.322407 6.547321 2.671338 8.575180 7.909758 47 H 11.253879 11.133759 4.655855 12.616137 12.510975 48 H 9.754565 8.768322 4.633217 10.978327 10.094453 21 22 23 24 25 21 C 0.000000 22 C 6.828814 0.000000 23 C 4.758247 8.822323 0.000000 24 C 7.921441 2.537232 9.766801 0.000000 25 C 2.090490 7.697117 5.220033 8.152875 0.000000 26 C 9.006866 3.024606 11.070645 1.401108 9.319827 27 C 8.082218 3.766107 9.711435 1.400659 7.964708 28 C 10.080563 4.406244 12.172982 2.421726 10.190870 29 C 9.261201 4.947750 10.946149 2.421499 8.963692 30 C 10.194832 5.204272 12.116295 2.791886 10.028488 31 C 11.455924 6.618277 13.393406 4.230047 11.145748 32 H 4.771126 4.231669 4.833540 5.696988 5.925225 33 H 3.247182 3.812137 6.102903 4.677540 3.888016 34 H 2.643777 4.432724 5.190558 5.956534 4.134257 35 H 6.320039 4.865793 5.704461 4.856637 6.508883 36 H 5.987120 5.799071 4.309288 6.372078 6.459918 37 H 6.876348 4.680699 5.933320 5.332179 7.535302 38 H 3.771761 5.619536 5.062758 5.615394 3.253144 39 H 4.685540 7.216169 3.372957 7.353820 4.246492 40 H 4.577168 8.517933 2.162730 9.982289 5.825064 41 H 5.647499 9.387391 2.141041 9.782277 5.308670 42 H 1.081176 6.850782 4.882438 8.259393 3.151404 43 H 7.547608 1.079853 9.792235 2.941885 8.482285 44 H 3.134660 8.547958 5.753643 8.766521 1.080431 45 H 9.154968 2.729582 11.315879 2.161575 9.690084 46 H 7.434652 4.028506 8.799557 2.146040 7.200709 47 H 10.956706 5.071162 13.168167 3.406362 11.129214 48 H 9.588274 5.889851 11.097927 3.406357 9.064879 26 27 28 29 30 26 C 0.000000 27 C 2.416320 0.000000 28 C 1.385776 2.791246 0.000000 29 C 2.790245 1.386822 2.427840 0.000000 30 C 2.407538 2.408145 1.400045 1.399048 0.000000 31 C 3.721830 3.723114 2.455606 2.455779 1.438161 32 H 6.806377 6.149774 8.075839 7.528702 8.390666 33 H 5.781201 4.949773 6.877801 6.193276 7.054107 34 H 6.989289 6.420417 8.219981 7.741002 8.550356 35 H 6.176250 4.654557 7.115761 5.837358 6.969800 36 H 7.648026 6.343270 8.704212 7.577874 8.672898 37 H 6.462301 5.535042 7.555450 6.775400 7.691140 38 H 6.955423 5.254213 7.815746 6.342674 7.548566 39 H 8.744736 6.943371 9.630439 8.022588 9.309150 40 H 11.153406 10.224915 12.388589 11.556611 12.572603 41 H 11.163397 9.422739 12.095218 10.502598 11.794413 42 H 9.274972 8.582172 10.428618 9.816100 10.673626 43 H 2.918513 4.303447 4.249193 5.302025 5.278371 44 H 9.940044 8.434261 10.710096 9.323939 10.427578 45 H 1.084614 3.403693 2.134349 3.874727 3.386416 46 H 3.393930 1.083629 3.874785 2.149407 3.395237 47 H 2.149649 3.875332 1.084125 3.408324 2.156166 48 H 3.874428 2.150737 3.408221 1.084214 2.154786 31 32 33 34 35 31 C 0.000000 32 H 9.799889 0.000000 33 H 8.379059 3.333671 0.000000 34 H 9.928615 2.566101 1.782872 0.000000 35 H 8.218393 3.061710 4.259120 4.695728 0.000000 36 H 9.956990 2.504788 4.744256 4.525710 1.777799 37 H 9.003755 2.489246 4.906714 4.832571 1.774855 38 H 8.728150 4.038493 2.561572 3.504930 3.445327 39 H 10.466039 4.293010 4.512974 4.671373 3.443364 40 H 13.937603 4.519676 6.127620 4.697548 6.465865 41 H 12.944863 5.777842 6.578166 6.219882 5.490894 42 H 11.981598 4.679350 3.638735 2.536024 6.706001 43 H 6.620754 5.168356 4.627720 5.194560 5.928371 44 H 11.456442 6.865226 4.777316 5.185979 7.123233 45 H 4.587785 6.827642 5.990705 6.996297 6.631787 46 H 4.602266 5.587247 4.442313 5.918317 3.813976 47 H 2.673249 8.952386 7.775039 9.061849 8.130559 48 H 2.673061 8.064438 6.676708 8.279877 6.066216 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957389 4.797993 0.000000 39 H 3.080912 4.623745 2.397852 0.000000 40 H 4.991592 6.210322 5.990939 4.955545 0.000000 41 H 4.454813 6.225424 4.732958 2.503261 4.296824 42 H 6.209466 6.992986 4.582463 5.349213 4.206929 43 H 6.843939 5.658428 6.597534 8.271107 9.357718 44 H 7.145633 8.296231 3.770774 4.608597 6.600176 45 H 7.948776 6.661561 7.478206 9.249027 11.192790 46 H 5.525409 4.944655 4.330040 5.920330 9.461663 47 H 9.685155 8.461187 8.851190 10.690506 13.297183 48 H 7.832453 7.199175 6.432986 8.000725 11.896584 41 42 43 44 45 41 H 0.000000 42 H 6.131432 0.000000 43 H 10.429438 7.500951 0.000000 44 H 5.512816 4.167616 9.336407 0.000000 45 H 11.601401 9.301020 2.270959 10.389608 0.000000 46 H 8.400178 8.002122 4.771411 7.638872 4.294479 47 H 13.148652 11.257968 4.706690 11.658822 2.462482 48 H 10.447166 10.234078 6.321679 9.310255 4.958875 46 47 48 46 H 0.000000 47 H 4.958890 0.000000 48 H 2.486206 4.300494 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893774 0.0618310 0.0598762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.3089881337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000015 0.000009 0.000005 Rot= 1.000000 -0.000007 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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 495 440. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 5 cycles NFock= 5 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 -0.000000657 -0.000004968 -0.000002516 2 9 0.000002337 -0.000001662 0.000000601 3 9 -0.000000691 0.000001271 -0.000000550 4 8 0.000000119 -0.000000370 -0.000001017 5 7 -0.000005360 0.000000394 0.000003916 6 7 -0.000005399 -0.000001794 0.000005083 7 7 -0.000001122 -0.000001785 0.000001078 8 7 0.000002520 -0.000003512 0.000006353 9 7 -0.000003725 -0.000002807 0.000001032 10 6 0.000003493 0.000001372 -0.000001825 11 6 0.000001467 0.000003435 -0.000000095 12 6 0.000003109 -0.000000846 -0.000000449 13 6 -0.000003842 -0.000002605 0.000003166 14 6 -0.000000292 0.000000165 -0.000003175 15 6 0.000002518 0.000002687 -0.000007088 16 6 0.000004124 -0.000000469 -0.000001872 17 6 -0.000001558 0.000002136 -0.000001523 18 6 0.000003024 0.000000058 0.000000517 19 6 -0.000004031 -0.000000285 -0.000004727 20 6 0.000000369 0.000001586 -0.000000801 21 6 0.000000272 0.000000872 0.000001042 22 6 0.000000228 -0.000002097 -0.000002679 23 6 0.000000313 0.000000849 0.000003527 24 6 0.000001545 -0.000002859 -0.000000546 25 6 0.000001961 -0.000000609 0.000008319 26 6 0.000000558 0.000001749 -0.000004325 27 6 0.000001088 0.000002193 -0.000002415 28 6 -0.000004376 -0.000001765 -0.000001552 29 6 -0.000000143 0.000000617 0.000001835 30 6 -0.000000253 -0.000002305 -0.000001499 31 6 0.000004236 0.000012427 -0.000001866 32 1 -0.000000862 -0.000002314 -0.000000183 33 1 0.000001001 -0.000001654 0.000002980 34 1 -0.000001940 -0.000003218 0.000001198 35 1 -0.000000218 0.000002067 -0.000002057 36 1 -0.000000664 0.000001057 -0.000003602 37 1 0.000000125 0.000000360 -0.000004676 38 1 0.000001173 0.000002542 0.000002354 39 1 -0.000000424 0.000003197 0.000001334 40 1 0.000001198 -0.000001648 0.000000076 41 1 -0.000000472 0.000003562 0.000000593 42 1 -0.000001276 -0.000003779 0.000002618 43 1 0.000001216 -0.000004007 -0.000001642 44 1 -0.000001278 0.000000978 0.000006375 45 1 0.000000542 -0.000002569 0.000000437 46 1 -0.000000217 0.000002036 -0.000000576 47 1 0.000000518 -0.000001207 -0.000000651 48 1 -0.000000250 0.000003523 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012427 RMS 0.000002706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007825 RMS 0.000001353 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= -3.87D-09 DEPred=-4.18D-09 R= 9.26D-01 Trust test= 9.26D-01 RLast= 6.71D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00230 0.00384 0.00475 0.00628 0.00752 Eigenvalues --- 0.00928 0.01032 0.01308 0.01356 0.01512 Eigenvalues --- 0.01629 0.01718 0.01796 0.01975 0.02059 Eigenvalues --- 0.02088 0.02124 0.02153 0.02154 0.02177 Eigenvalues --- 0.02184 0.02186 0.02200 0.02205 0.02212 Eigenvalues --- 0.02218 0.02236 0.02272 0.02274 0.02279 Eigenvalues --- 0.02289 0.02413 0.02494 0.02520 0.02570 Eigenvalues --- 0.02798 0.03907 0.04537 0.04886 0.05135 Eigenvalues --- 0.05515 0.05649 0.05723 0.05826 0.07011 Eigenvalues --- 0.07195 0.07910 0.08405 0.09247 0.12467 Eigenvalues --- 0.14679 0.15685 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16048 0.16140 0.16178 0.16951 Eigenvalues --- 0.17430 0.19283 0.20360 0.21967 0.22182 Eigenvalues --- 0.22639 0.22754 0.23454 0.24001 0.24106 Eigenvalues --- 0.24288 0.24457 0.24599 0.24922 0.24986 Eigenvalues --- 0.25038 0.25149 0.25812 0.26005 0.26988 Eigenvalues --- 0.28219 0.28941 0.29320 0.30172 0.31264 Eigenvalues --- 0.31554 0.32935 0.33613 0.33996 0.34478 Eigenvalues --- 0.34563 0.34578 0.34697 0.34875 0.35225 Eigenvalues --- 0.35448 0.35479 0.35516 0.35528 0.35615 Eigenvalues --- 0.35695 0.35785 0.35910 0.36123 0.36254 Eigenvalues --- 0.37091 0.39615 0.39841 0.41894 0.42619 Eigenvalues --- 0.43001 0.43748 0.44674 0.45879 0.46171 Eigenvalues --- 0.46656 0.46821 0.47212 0.47490 0.47599 Eigenvalues --- 0.48013 0.48867 0.49348 0.50767 0.52693 Eigenvalues --- 0.53223 0.53545 0.55209 0.56646 0.60924 Eigenvalues --- 0.62885 0.66002 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.94346840D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04931 -1.04931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024731 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 -0.00000 0.00003 0.00000 0.00003 3.29819 R2 3.24244 0.00000 -0.00001 0.00000 -0.00001 3.24243 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00001 0.00000 -0.00001 2.65836 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00001 -0.00001 2.54907 R8 2.74105 0.00000 0.00001 -0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53581 R10 2.44856 -0.00001 -0.00001 -0.00001 -0.00001 2.44855 R11 2.60868 0.00000 0.00002 0.00000 0.00002 2.60870 R12 2.49837 -0.00000 -0.00001 -0.00000 -0.00001 2.49836 R13 2.49852 -0.00000 0.00000 -0.00001 -0.00000 2.49851 R14 2.56122 -0.00000 0.00001 -0.00000 0.00001 2.56123 R15 2.18810 -0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00001 -0.00000 0.00000 2.93992 R17 2.92475 -0.00000 -0.00001 -0.00000 -0.00001 2.92474 R18 2.89467 0.00000 -0.00001 0.00000 -0.00000 2.89467 R19 2.89266 0.00000 -0.00001 0.00000 -0.00001 2.89266 R20 2.84844 -0.00000 -0.00001 -0.00000 -0.00001 2.84843 R21 2.06957 0.00000 -0.00000 0.00000 0.00000 2.06957 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63323 -0.00000 -0.00001 -0.00001 -0.00001 2.63322 R25 2.63701 0.00000 0.00001 0.00000 0.00001 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61501 0.00000 0.00001 0.00000 0.00001 2.61502 R30 2.63049 0.00000 -0.00001 -0.00000 -0.00001 2.63048 R31 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04783 R32 2.58566 -0.00000 -0.00001 -0.00000 -0.00001 2.58565 R33 2.78744 0.00000 -0.00001 0.00000 -0.00001 2.78743 R34 2.62058 -0.00000 -0.00001 -0.00000 -0.00001 2.62056 R35 2.04590 -0.00000 -0.00000 0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00001 0.00000 0.00001 2.61810 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64686 0.00000 -0.00001 0.00001 -0.00000 2.64686 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61874 -0.00000 0.00001 -0.00000 0.00001 2.61875 R44 2.04962 0.00000 -0.00000 0.00000 -0.00000 2.04962 R45 2.62071 -0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 0.00000 -0.00001 0.00000 -0.00001 2.64569 R48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R50 2.04887 0.00000 -0.00001 0.00000 -0.00000 2.04886 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 -0.00001 -0.00000 -0.00001 1.56053 A2 1.87641 0.00000 0.00001 -0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26419 0.00000 0.00002 0.00000 0.00002 2.26421 A6 1.95082 0.00000 0.00001 0.00001 0.00001 1.95083 A7 1.79283 -0.00000 0.00001 -0.00001 0.00000 1.79283 A8 1.79165 0.00000 0.00002 -0.00001 0.00000 1.79165 A9 1.87152 -0.00000 -0.00002 0.00001 -0.00001 1.87152 A10 1.90136 0.00000 -0.00001 0.00001 0.00001 1.90136 A11 1.92970 0.00000 -0.00000 0.00002 0.00002 1.92972 A12 1.92130 -0.00000 -0.00000 -0.00002 -0.00002 1.92129 A13 1.91036 -0.00000 0.00001 -0.00002 -0.00001 1.91035 A14 1.92878 -0.00000 0.00002 -0.00001 0.00001 1.92879 A15 1.94020 -0.00000 0.00000 -0.00000 0.00000 1.94020 A16 1.94825 -0.00000 -0.00001 0.00000 -0.00001 1.94824 A17 1.85780 0.00000 0.00001 -0.00001 -0.00000 1.85780 A18 1.92044 0.00000 -0.00000 0.00001 0.00000 1.92044 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88244 -0.00000 0.00001 -0.00000 0.00001 1.88245 A21 1.92790 0.00000 0.00001 -0.00000 0.00001 1.92791 A22 1.89963 -0.00000 -0.00002 0.00001 -0.00000 1.89963 A23 1.87801 -0.00000 0.00001 -0.00001 -0.00001 1.87800 A24 1.89285 0.00000 0.00000 0.00001 0.00001 1.89286 A25 1.95318 -0.00000 -0.00000 -0.00001 -0.00001 1.95317 A26 1.91169 0.00000 -0.00001 0.00000 -0.00000 1.91169 A27 2.13292 -0.00001 0.00004 -0.00002 0.00002 2.13294 A28 2.11496 0.00000 -0.00002 0.00001 -0.00001 2.11495 A29 2.03531 0.00000 -0.00001 0.00000 -0.00001 2.03530 A30 1.91627 -0.00000 0.00001 -0.00000 0.00001 1.91628 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91901 0.00000 -0.00000 0.00000 -0.00000 1.91901 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00001 1.89936 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00001 -0.00000 -0.00001 1.98869 A37 2.11422 -0.00000 -0.00001 0.00000 -0.00001 2.11421 A38 2.18026 0.00000 0.00001 0.00000 0.00002 2.18028 A39 2.07456 -0.00000 0.00001 -0.00001 0.00000 2.07456 A40 2.04852 0.00000 -0.00002 0.00001 -0.00001 2.04851 A41 2.16008 0.00000 0.00001 0.00000 0.00001 2.16009 A42 2.12731 -0.00000 0.00001 -0.00000 0.00000 2.12731 A43 2.06222 -0.00000 0.00001 -0.00000 0.00001 2.06223 A44 2.09362 0.00000 -0.00001 0.00000 -0.00001 2.09361 A45 2.00329 -0.00000 -0.00001 -0.00000 -0.00002 2.00327 A46 2.07554 0.00000 -0.00001 0.00000 -0.00001 2.07553 A47 2.20433 0.00000 0.00002 0.00000 0.00002 2.20435 A48 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A50 2.12578 0.00000 -0.00000 0.00000 0.00000 2.12578 A51 2.06733 -0.00000 0.00001 0.00000 0.00001 2.06734 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00001 -0.00000 -0.00001 2.09080 A54 1.92562 -0.00000 -0.00001 0.00000 -0.00001 1.92562 A55 2.13940 0.00000 -0.00001 -0.00000 -0.00001 2.13938 A56 2.21814 -0.00000 0.00003 -0.00000 0.00002 2.21817 A57 1.92140 -0.00000 0.00002 0.00000 0.00002 1.92142 A58 2.11030 0.00000 -0.00002 -0.00000 -0.00002 2.11028 A59 2.25143 -0.00000 0.00000 0.00000 0.00000 2.25144 A60 2.06687 0.00000 0.00001 0.00000 0.00001 2.06688 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00001 -0.00000 -0.00001 2.13394 A63 2.11858 -0.00000 0.00001 -0.00000 0.00001 2.11859 A64 2.08452 0.00000 -0.00001 0.00000 -0.00000 2.08451 A65 2.08009 -0.00000 -0.00001 -0.00000 -0.00001 2.08008 A66 2.00154 0.00000 -0.00002 0.00001 -0.00001 2.00154 A67 2.12462 0.00000 0.00001 -0.00000 0.00001 2.12463 A68 2.15701 -0.00000 0.00001 -0.00001 -0.00000 2.15701 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09944 0.00000 0.00000 0.00000 0.00001 2.09944 A71 2.07744 -0.00000 -0.00001 -0.00000 -0.00001 2.07743 A72 2.10515 -0.00000 0.00001 0.00000 0.00001 2.10516 A73 2.07608 0.00000 -0.00001 0.00000 -0.00001 2.07607 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08795 A79 2.10335 -0.00000 0.00001 -0.00000 0.00001 2.10336 A80 2.09188 -0.00000 -0.00001 0.00000 -0.00001 2.09187 A81 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09243 0.00000 0.00000 -0.00000 0.00000 2.09243 A84 3.14128 -0.00000 -0.00001 0.00001 -0.00001 3.14128 A85 3.14137 0.00001 -0.00019 0.00050 0.00031 3.14167 D1 0.00628 0.00000 -0.00003 0.00004 0.00002 0.00630 D2 -3.13651 0.00000 0.00001 0.00001 0.00002 -3.13649 D3 -0.00634 -0.00000 0.00002 -0.00004 -0.00002 -0.00636 D4 3.12611 0.00000 0.00003 0.00000 0.00004 3.12615 D5 -2.89379 0.00000 0.00003 -0.00001 0.00001 -2.89377 D6 -0.81490 0.00000 0.00001 -0.00002 -0.00001 -0.81491 D7 1.30789 0.00000 0.00003 -0.00001 0.00002 1.30791 D8 3.02870 0.00000 0.00004 0.00011 0.00015 3.02885 D9 0.01448 0.00000 -0.00012 0.00010 -0.00001 0.01446 D10 -1.02078 -0.00000 0.00002 0.00003 0.00004 -1.02074 D11 1.05554 0.00000 0.00002 0.00004 0.00006 1.05561 D12 3.12570 0.00000 0.00001 0.00004 0.00005 3.12575 D13 1.96459 -0.00000 0.00020 0.00003 0.00024 1.96483 D14 -2.24227 0.00000 0.00021 0.00005 0.00026 -2.24202 D15 -0.17212 0.00000 0.00019 0.00005 0.00025 -0.17187 D16 -0.02037 -0.00000 0.00013 -0.00010 0.00002 -0.02034 D17 3.12773 -0.00000 0.00003 -0.00004 -0.00002 3.12771 D18 -3.01869 -0.00000 -0.00004 -0.00011 -0.00015 -3.01884 D19 0.12940 -0.00000 -0.00014 -0.00005 -0.00019 0.12921 D20 -0.00429 -0.00000 0.00003 -0.00003 -0.00001 -0.00430 D21 3.13855 -0.00000 -0.00001 0.00000 -0.00001 3.13854 D22 -0.00082 -0.00000 -0.00001 0.00000 -0.00001 -0.00083 D23 -3.13459 -0.00000 -0.00002 -0.00001 -0.00002 -3.13461 D24 -0.00433 -0.00000 0.00007 -0.00008 -0.00000 -0.00434 D25 3.13191 -0.00000 0.00004 -0.00002 0.00002 3.13193 D26 0.01634 0.00000 -0.00008 0.00005 -0.00002 0.01632 D27 -3.13212 0.00000 0.00003 -0.00001 0.00002 -3.13210 D28 -0.00736 0.00000 0.00000 0.00002 0.00002 -0.00734 D29 3.13970 -0.00000 0.00003 -0.00004 -0.00000 3.13970 D30 -0.92125 -0.00000 0.00004 -0.00006 -0.00002 -0.92128 D31 1.23030 0.00000 0.00003 -0.00005 -0.00002 1.23028 D32 -3.00304 -0.00000 0.00004 -0.00006 -0.00002 -3.00306 D33 -2.98725 -0.00000 0.00006 -0.00008 -0.00002 -2.98727 D34 -0.83569 -0.00000 0.00005 -0.00007 -0.00002 -0.83571 D35 1.21415 -0.00000 0.00005 -0.00007 -0.00002 1.21413 D36 1.17265 0.00000 0.00003 -0.00004 -0.00001 1.17264 D37 -2.95897 0.00000 0.00002 -0.00003 -0.00001 -2.95899 D38 -0.90914 0.00000 0.00003 -0.00004 -0.00001 -0.90915 D39 1.29170 0.00000 -0.00000 0.00002 0.00002 1.29171 D40 -0.78874 0.00000 0.00001 -0.00000 0.00000 -0.78873 D41 -2.89947 0.00000 0.00001 -0.00001 0.00001 -2.89946 D42 -2.94393 0.00000 -0.00002 0.00002 0.00000 -2.94393 D43 1.25882 -0.00000 -0.00002 0.00000 -0.00001 1.25880 D44 -0.85192 0.00000 -0.00001 0.00000 -0.00001 -0.85193 D45 -0.83165 -0.00000 -0.00000 -0.00001 -0.00001 -0.83167 D46 -2.91209 -0.00000 0.00001 -0.00003 -0.00003 -2.91211 D47 1.26036 -0.00000 0.00001 -0.00004 -0.00002 1.26034 D48 -3.03991 -0.00000 0.00004 -0.00002 0.00001 -3.03990 D49 0.10382 -0.00000 0.00004 -0.00001 0.00003 0.10384 D50 1.18539 -0.00000 0.00005 -0.00003 0.00002 1.18540 D51 -1.95407 -0.00000 0.00006 -0.00002 0.00003 -1.95404 D52 -0.93339 0.00000 0.00003 0.00000 0.00004 -0.93335 D53 2.21034 0.00000 0.00004 0.00001 0.00005 2.21039 D54 1.10776 -0.00000 -0.00006 0.00000 -0.00006 1.10770 D55 -0.99302 0.00000 -0.00007 0.00000 -0.00006 -0.99308 D56 -3.08622 -0.00000 -0.00006 0.00000 -0.00006 -3.08628 D57 -1.05965 0.00000 -0.00004 -0.00000 -0.00005 -1.05969 D58 3.12276 0.00000 -0.00005 -0.00000 -0.00005 3.12270 D59 1.02956 0.00000 -0.00005 -0.00000 -0.00005 1.02951 D60 -3.12669 -0.00000 -0.00005 -0.00001 -0.00006 -3.12675 D61 1.05571 0.00000 -0.00006 -0.00001 -0.00006 1.05564 D62 -1.03749 -0.00000 -0.00005 -0.00001 -0.00006 -1.03755 D63 1.86213 0.00000 -0.00003 0.00000 -0.00003 1.86210 D64 -1.28080 -0.00000 0.00001 -0.00004 -0.00003 -1.28083 D65 -2.25832 0.00000 -0.00004 0.00001 -0.00003 -2.25835 D66 0.88194 -0.00000 0.00000 -0.00003 -0.00003 0.88191 D67 -0.17280 0.00000 -0.00004 0.00001 -0.00003 -0.17283 D68 2.96745 -0.00000 0.00000 -0.00003 -0.00003 2.96743 D69 0.00808 0.00000 0.00001 -0.00000 0.00000 0.00808 D70 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D71 -3.13556 0.00000 0.00000 -0.00001 -0.00001 -3.13557 D72 -0.00249 -0.00000 -0.00001 -0.00001 -0.00002 -0.00250 D73 3.13968 -0.00000 -0.00000 -0.00001 -0.00001 3.13968 D74 0.00711 -0.00000 0.00001 -0.00001 -0.00000 0.00710 D75 0.00011 -0.00000 0.00000 0.00000 0.00001 0.00012 D76 -3.13247 -0.00000 0.00001 -0.00000 0.00001 -3.13246 D77 3.13623 -0.00000 -0.00000 0.00001 0.00001 3.13624 D78 -0.00354 -0.00000 0.00000 0.00001 0.00001 -0.00354 D79 0.00304 0.00000 0.00001 0.00000 0.00001 0.00305 D80 -3.13674 0.00000 0.00001 -0.00000 0.00001 -3.13673 D81 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13393 0.00000 -0.00001 0.00001 0.00000 3.13393 D84 -0.00743 0.00000 -0.00001 0.00001 -0.00000 -0.00744 D85 0.00549 0.00000 -0.00001 0.00003 0.00002 0.00551 D86 -3.12601 -0.00000 -0.00002 -0.00002 -0.00004 -3.12605 D87 3.13859 0.00000 -0.00000 0.00004 0.00003 3.13862 D88 0.00709 -0.00000 -0.00002 -0.00001 -0.00003 0.00706 D89 -2.95380 -0.00000 -0.00022 -0.00013 -0.00035 -2.95416 D90 0.18793 -0.00000 -0.00021 -0.00013 -0.00034 0.18759 D91 0.19660 -0.00000 -0.00022 -0.00015 -0.00037 0.19624 D92 -2.94485 -0.00000 -0.00021 -0.00014 -0.00035 -2.94520 D93 3.14084 0.00000 0.00001 -0.00000 0.00001 3.14085 D94 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00258 0.00000 0.00001 -0.00000 0.00001 -0.00257 D96 3.13852 -0.00000 -0.00001 0.00001 0.00000 3.13852 D97 3.14016 -0.00000 -0.00002 0.00000 -0.00002 3.14015 D98 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00093 D99 -0.00165 0.00000 -0.00002 0.00001 -0.00001 -0.00166 D100 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D101 -3.13304 0.00000 -0.00001 -0.00001 -0.00001 -3.13306 D102 0.02219 -0.00000 -0.00002 -0.00001 -0.00004 0.02215 D103 0.00841 -0.00000 -0.00001 -0.00001 -0.00002 0.00838 D104 -3.11954 -0.00000 -0.00003 -0.00002 -0.00005 -3.11959 D105 3.13472 -0.00000 0.00000 0.00000 0.00001 3.13472 D106 -0.00424 -0.00000 0.00001 0.00000 0.00001 -0.00423 D107 -0.00674 0.00000 0.00001 0.00001 0.00002 -0.00672 D108 3.13749 0.00000 0.00002 0.00001 0.00002 3.13751 D109 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00447 D110 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D111 3.12363 0.00000 0.00002 0.00002 0.00004 3.12367 D112 -0.01117 0.00000 0.00002 0.00000 0.00002 -0.01115 D113 0.00119 -0.00000 0.00000 -0.00001 -0.00001 0.00119 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14011 -0.00000 -0.00000 -0.00001 -0.00001 3.14010 D116 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00010 D117 -0.00118 -0.00000 0.00001 -0.00001 -0.00000 -0.00118 D118 -3.13950 -0.00000 0.00001 -0.00002 -0.00002 -3.13952 D119 3.13367 0.00000 0.00001 0.00000 0.00002 3.13368 D120 -0.00466 -0.00000 0.00001 -0.00001 0.00000 -0.00466 D121 0.00282 0.00000 -0.00001 0.00001 -0.00000 0.00281 D122 3.14114 0.00000 -0.00001 0.00002 0.00001 3.14115 D123 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00203 0.00000 -0.00000 0.00001 0.00001 -0.00202 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001531 0.000006 NO RMS Displacement 0.000247 0.000004 NO Predicted change in Energy=-3.074129D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752684 -1.557970 2.612320 2 9 0 -3.552930 -0.913323 1.744696 3 9 0 -6.942186 -0.983879 -1.480496 4 8 0 -0.784680 0.299785 -1.228598 5 7 0 -2.195148 2.003876 0.780038 6 7 0 1.567073 -1.040588 0.239619 7 7 0 -1.987821 2.740419 -0.330856 8 7 0 -3.818801 3.468474 0.763976 9 7 0 8.690414 0.793155 -1.726130 10 6 0 -1.505635 -0.182727 -0.121197 11 6 0 -0.868706 -1.542305 0.286462 12 6 0 -1.380677 0.832239 1.040535 13 6 0 -2.976755 -0.398538 -0.489464 14 6 0 -0.781402 -2.492678 -0.910325 15 6 0 0.496279 -1.355182 0.897879 16 6 0 -3.934170 -0.758474 0.456830 17 6 0 -3.422866 -0.244277 -1.802657 18 6 0 2.665692 -0.935674 1.068899 19 6 0 -5.270552 -0.961007 0.160194 20 6 0 -4.755626 -0.438876 -2.154112 21 6 0 -3.296057 2.440652 1.410829 22 6 0 2.411275 -1.178179 2.391254 23 6 0 -5.654827 -0.793888 -1.161721 24 6 0 3.970073 -0.574359 0.482554 25 6 0 -2.985102 3.607637 -0.295522 26 6 0 5.154847 -0.668435 1.224549 27 6 0 4.028498 -0.127339 -0.843568 28 6 0 6.371223 -0.315533 0.662164 29 6 0 5.240671 0.226550 -1.416868 30 6 0 6.415550 0.134360 -0.662881 31 6 0 7.675678 0.499405 -1.252060 32 1 0 -1.522895 -1.974216 1.051240 33 1 0 -0.335096 1.139872 1.120127 34 1 0 -1.708648 0.407098 1.989047 35 1 0 -0.118736 -2.072816 -1.667710 36 1 0 -1.769874 -2.649196 -1.348188 37 1 0 -0.384301 -3.458530 -0.590968 38 1 0 -1.020763 1.236715 -1.346086 39 1 0 -2.697441 0.026929 -2.560635 40 1 0 -5.980244 -1.235856 0.930203 41 1 0 -5.099328 -0.320111 -3.174433 42 1 0 -3.663165 1.988408 2.321680 43 1 0 3.089886 -1.147071 3.230660 44 1 0 -3.107429 4.364289 -1.056998 45 1 0 5.133047 -1.031736 2.246275 46 1 0 3.110404 -0.059653 -1.415210 47 1 0 7.286532 -0.391436 1.238159 48 1 0 5.283634 0.574805 -2.442728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439218 0.000000 3 F 8.734515 4.679092 0.000000 4 O 4.535129 4.239731 6.294929 0.000000 5 N 4.973301 3.359194 6.047401 2.987969 0.000000 6 N 2.561372 5.338153 8.681561 3.079448 4.869817 7 N 5.886323 4.484118 6.303792 2.865341 1.348912 8 N 7.041306 4.498072 5.883591 4.818385 2.186677 9 N 9.346523 12.839711 15.735196 9.500966 11.235755 10 C 3.803080 2.864742 5.660886 1.406745 2.463510 11 C 2.835273 3.118833 6.349893 2.386579 3.818175 12 C 3.568590 2.874285 6.370578 2.405760 1.450502 13 C 4.987390 2.363991 4.129094 2.416436 2.827389 14 C 3.954254 4.150284 6.368424 2.810545 5.007494 15 C 1.745330 4.160340 7.818267 2.983568 4.305919 16 C 5.220339 1.352006 3.584996 3.725570 3.280127 17 C 6.217156 3.612237 3.610597 2.754192 3.637553 18 C 2.535547 6.255274 9.940475 4.325495 5.687896 19 C 6.530594 2.337337 2.342381 4.862241 4.316577 20 C 7.369717 4.107588 2.351984 4.143744 4.596990 21 C 5.815915 3.380325 5.777666 4.225742 1.341891 22 C 1.715818 6.004991 10.124990 5.049933 5.825858 23 C 7.475521 3.588802 1.339779 4.991886 4.854615 24 C 3.981832 7.635671 11.094984 5.128337 6.689226 25 C 7.007859 4.992395 6.176140 4.080977 2.086362 26 C 4.700661 8.726735 12.399798 6.498720 7.833344 27 C 4.972003 8.049529 11.022488 4.847408 6.775835 28 C 6.075750 10.000902 13.501279 7.427015 8.875600 29 C 6.289745 9.413937 12.243006 6.028737 7.954665 30 C 6.757142 10.308475 13.429373 7.224314 8.928674 31 C 8.191097 11.707177 14.694702 8.462745 10.189508 32 H 2.790788 2.393202 6.062934 3.303590 4.043599 33 H 3.269290 3.867836 7.411289 2.534636 2.078932 34 H 3.210625 2.281358 6.431366 3.349398 2.061089 35 H 4.398079 4.978215 6.912330 2.503106 5.188677 36 H 4.820757 3.969694 5.435403 3.111495 5.134323 37 H 3.894345 4.687602 7.065480 3.832990 5.915801 38 H 5.159880 4.537341 6.325532 0.973333 2.547178 39 H 6.416754 4.489077 4.495141 2.346792 3.914168 40 H 6.947345 2.580558 2.607738 5.832024 4.984512 41 H 8.322551 5.190480 2.589620 4.773546 5.428905 42 H 5.671067 2.960593 5.834639 4.872535 2.128844 43 H 2.452284 6.811001 11.084408 6.081992 6.623111 44 H 7.964767 5.991757 6.594514 4.684528 3.127060 45 H 4.427018 8.701252 12.637340 6.990506 8.066426 46 H 4.901509 7.423865 10.095198 3.916082 6.101323 47 H 6.777926 10.863834 14.498224 8.468007 9.790284 48 H 7.115598 9.891102 12.362284 6.194690 8.268049 6 7 8 9 10 6 N 0.000000 7 N 5.220989 0.000000 8 N 7.043737 2.254154 0.000000 9 N 7.613723 10.943644 13.032208 0.000000 10 C 3.210552 2.970057 4.411977 10.367622 0.000000 11 C 2.487355 4.469364 5.834294 10.043988 1.555736 12 C 3.583039 2.427032 3.601482 10.444273 1.547705 13 C 4.646521 3.294874 4.151378 11.792892 1.531792 14 C 2.991032 5.401531 6.896696 10.058705 2.546195 15 C 1.295714 4.945148 6.473446 8.868181 2.533935 16 C 5.512753 4.080560 4.239663 12.905542 2.561910 17 C 5.450182 3.624081 4.530882 12.157865 2.550857 18 C 1.380462 6.093287 7.844625 6.862822 4.402638 19 C 6.838549 4.971720 4.700259 14.196615 3.854802 20 C 6.787379 4.592703 4.965910 13.509148 3.841978 21 C 6.094325 2.198819 1.322157 12.499210 3.526306 22 C 2.315414 6.489787 7.940608 7.763157 4.758731 23 C 7.360737 5.160290 5.024643 14.443795 4.321111 24 C 2.459837 6.866287 8.780106 5.387950 5.522796 25 C 6.527991 1.322076 1.355344 12.094860 4.072600 26 C 3.739079 8.065809 9.892043 4.831458 6.812413 27 C 2.840058 6.684534 8.780328 4.833187 5.581354 28 C 4.876896 8.955364 10.870403 3.508816 7.916829 29 C 4.224324 7.729817 9.866114 3.509617 6.881782 30 C 5.069787 8.804455 10.857908 2.596058 7.946014 31 C 6.473928 9.962629 12.041712 1.157895 9.275811 32 H 3.328407 4.934990 5.914101 10.940010 2.141108 33 H 3.024557 2.720037 4.205405 9.470017 2.158777 34 H 3.985804 3.302162 3.914789 11.049528 2.200508 35 H 2.746880 5.333656 7.092917 9.263818 2.808492 36 H 4.030380 5.489118 6.788610 11.018632 2.767453 37 H 3.216237 6.408268 7.849526 10.085429 3.494132 38 H 3.794399 2.055971 4.154771 9.728728 1.936561 39 H 5.212206 3.583086 4.914746 11.444071 2.723089 40 H 7.581360 5.774121 5.179787 15.046634 4.715575 41 H 7.524343 5.209055 5.612860 13.910210 4.717601 42 H 6.392588 3.226181 2.154359 13.054667 3.916174 43 H 3.358069 7.319842 8.667049 7.726588 5.769205 44 H 7.262566 2.101846 2.150460 12.344628 4.910888 45 H 4.091811 8.460349 10.128410 5.636053 7.099143 46 H 2.466285 5.916767 8.075297 5.653359 4.795564 47 H 5.842149 9.913827 11.766571 3.487285 8.899080 48 H 4.859764 7.875528 10.075246 3.488172 7.215090 11 12 13 14 15 11 C 0.000000 12 C 2.543461 0.000000 13 C 2.520740 2.530448 0.000000 14 C 1.530728 3.901289 3.063025 0.000000 15 C 1.507326 2.885849 3.860291 2.489170 0.000000 16 C 3.168673 3.064540 1.393439 3.849224 4.492156 17 C 3.545846 3.662398 1.395453 3.581744 4.887402 18 C 3.670446 4.415815 5.878283 4.268963 2.216210 19 C 4.441857 4.372854 2.449476 4.862560 5.827168 20 C 4.720392 4.817860 2.436609 4.643228 6.143026 21 C 4.797934 2.528397 3.431335 6.004081 5.390110 22 C 3.914207 4.499457 6.159321 4.777187 2.434894 23 C 5.056116 5.075685 2.789320 5.167142 6.510999 24 C 4.938538 5.560610 7.016705 5.310045 3.584610 25 C 5.598191 3.473048 4.010875 6.515222 6.178494 26 C 6.158478 6.708126 8.314664 6.566933 4.720232 27 C 5.221274 5.807736 7.019437 5.360450 4.125143 28 C 7.352734 7.845540 9.419014 7.640205 5.970880 29 C 6.584426 7.088578 8.293184 6.626926 5.510825 30 C 7.534776 8.010606 9.409008 7.665421 6.300197 31 C 8.918640 9.347959 10.717377 8.977280 7.720460 32 H 1.095170 2.810077 2.640121 2.160174 2.117495 33 H 2.858988 1.092801 3.454830 4.185373 2.639294 34 H 2.721115 1.089947 2.898303 4.204145 3.026215 35 H 2.159325 4.167304 3.515643 1.090433 2.734134 36 H 2.170113 4.240030 2.694333 1.092382 3.443071 37 H 2.162510 4.697368 4.011816 1.092038 2.723263 38 H 3.226652 2.447263 2.689564 3.762387 3.748963 39 H 3.729977 3.918012 2.132789 3.569755 4.906261 40 H 5.161020 5.044324 3.426004 5.656421 6.477702 41 H 5.600867 5.737790 3.423526 5.337670 6.997565 42 H 4.941361 2.861436 3.751160 6.231416 5.523385 43 H 4.949239 5.357261 7.155680 5.826258 3.494564 44 H 6.457911 4.456085 4.798301 7.242231 7.037087 45 H 6.334239 6.881628 8.582196 6.861427 4.839670 46 H 4.574632 5.195763 6.166469 4.617431 3.723228 47 H 8.290847 8.755396 10.407679 8.609458 6.866742 48 H 7.055630 7.524123 8.543808 6.967236 6.148437 16 17 18 19 20 16 C 0.000000 17 C 2.372997 0.000000 18 C 6.630551 6.767155 0.000000 19 C 1.383809 2.789342 7.988138 0.000000 20 C 2.755712 1.391991 8.106205 2.427711 0.000000 21 C 3.398780 4.189441 6.859952 4.127226 4.809451 22 C 6.647016 7.245568 1.368269 8.002203 8.518884 23 C 2.362546 2.386320 8.615497 1.386743 1.385437 24 C 7.906429 7.745107 1.475046 9.254327 9.116369 25 C 4.530970 4.159368 7.377993 5.128691 4.792012 26 C 9.121828 9.106099 2.508294 10.483673 10.473086 27 C 8.092802 7.513743 2.483581 9.390147 8.886811 28 C 10.316952 10.099733 3.779017 11.670456 11.478388 29 C 9.415877 8.684894 3.763020 10.695009 10.045510 30 C 10.448331 9.911452 4.266787 11.766148 11.284837 31 C 11.802167 11.137051 5.704934 13.104661 12.499256 32 H 2.765068 3.840222 4.315454 3.983150 4.804383 33 H 4.122744 4.471338 3.649005 5.449210 5.723126 34 H 2.942651 4.211870 4.667393 4.231261 5.212054 35 H 4.560560 3.778761 4.066344 5.578401 4.940354 36 H 3.393686 2.953398 5.334107 4.168927 3.801282 37 H 4.581458 4.586119 4.292134 5.538710 5.538069 38 H 3.964748 2.858652 4.913387 5.015931 4.172495 39 H 3.354319 1.083662 6.547008 3.872961 2.149037 40 H 2.153693 3.871942 8.652257 1.082644 3.412897 41 H 3.838727 2.167498 8.870193 3.399971 1.083186 42 H 3.331136 4.696040 7.083371 3.994341 5.207484 43 H 7.561912 8.280414 2.213107 8.908384 9.541979 44 H 5.405356 4.679144 8.120219 5.875324 5.195249 45 H 9.246146 9.498293 2.735559 10.610919 10.839776 46 H 7.322493 6.547351 2.671325 8.575241 7.909754 47 H 11.253860 11.133707 4.655858 12.616132 12.510929 48 H 9.754639 8.768336 4.633216 10.978377 10.094434 21 22 23 24 25 21 C 0.000000 22 C 6.828675 0.000000 23 C 4.758577 8.822319 0.000000 24 C 7.921404 2.537240 9.766808 0.000000 25 C 2.090498 7.696991 5.220265 8.152850 0.000000 26 C 9.006604 3.024604 11.070640 1.401105 9.319559 27 C 8.082449 3.766131 9.711451 1.400657 7.964985 28 C 10.080345 4.406257 12.172973 2.421729 10.190645 29 C 9.261417 4.947782 10.946153 2.421504 8.963956 30 C 10.194830 5.204298 12.116290 2.791892 10.028502 31 C 11.455933 6.618306 13.393399 4.230055 11.145775 32 H 4.771212 4.231667 4.833553 5.696991 5.925277 33 H 3.247126 3.812043 6.102934 4.677560 3.887989 34 H 2.643775 4.432678 5.190572 5.956564 4.134253 35 H 6.320139 4.865852 5.704383 4.856683 6.508956 36 H 5.987316 5.799079 4.309269 6.372092 6.460097 37 H 6.876471 4.680694 5.933339 5.332117 7.535395 38 H 3.771870 5.619458 5.062794 5.615369 3.253242 39 H 4.685822 7.216126 3.372956 7.353795 4.246759 40 H 4.577398 8.517956 2.162725 9.982323 5.825179 41 H 5.647851 9.387348 2.141040 9.782241 5.308982 42 H 1.081177 6.850615 4.882825 8.259328 3.151416 43 H 7.547438 1.079854 9.792230 2.941906 8.482139 44 H 3.134665 8.547834 5.753868 8.766499 1.080431 45 H 9.154520 2.729562 11.315884 2.161576 9.689626 46 H 7.435103 4.028530 8.799581 2.146034 7.201244 47 H 10.956356 5.071166 13.168150 3.406362 11.128847 48 H 9.588659 5.889888 11.097938 3.406361 9.065349 26 27 28 29 30 26 C 0.000000 27 C 2.416310 0.000000 28 C 1.385780 2.791238 0.000000 29 C 2.790242 1.386822 2.427834 0.000000 30 C 2.407539 2.408143 1.400041 1.399048 0.000000 31 C 3.721832 3.723117 2.455602 2.455783 1.438163 32 H 6.806419 6.149733 8.075873 7.528663 8.390662 33 H 5.781034 4.950037 6.877692 6.193519 7.054175 34 H 6.989191 6.420605 8.219922 7.741181 8.550421 35 H 6.176417 4.654421 7.115893 5.837229 6.969806 36 H 7.648146 6.343147 8.704307 7.577755 8.672888 37 H 6.462422 5.534748 7.555520 6.775119 7.691034 38 H 6.955280 5.254351 7.815626 6.342792 7.548557 39 H 8.744689 6.943369 9.630389 8.022573 9.309115 40 H 11.153424 10.224968 12.388607 11.556656 12.572633 41 H 11.163355 9.422701 12.095167 10.502545 11.794357 42 H 9.274689 8.582357 10.428379 9.816272 10.673593 43 H 2.918499 4.303507 4.249211 5.302096 5.278424 44 H 9.939767 8.434555 10.709859 9.324225 10.427595 45 H 1.084613 3.403687 2.134346 3.874723 3.386411 46 H 3.393920 1.083630 3.874778 2.149408 3.395237 47 H 2.149650 3.875323 1.084123 3.408317 2.156160 48 H 3.874423 2.150741 3.408212 1.084212 2.154781 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379139 3.333641 0.000000 34 H 9.928689 2.566056 1.782870 0.000000 35 H 8.218393 3.061711 4.259133 4.695707 0.000000 36 H 9.956976 2.504765 4.744281 4.525684 1.777797 37 H 9.003642 2.489263 4.906686 4.832541 1.774852 38 H 8.728148 4.038488 2.561586 3.504933 3.445300 39 H 10.466002 4.292992 4.513018 4.671386 3.443249 40 H 13.937633 4.519710 6.127630 4.697551 6.465828 41 H 12.944803 5.777824 6.578200 6.219893 5.490764 42 H 11.981574 4.679441 3.638652 2.536006 6.706098 43 H 6.620812 5.168346 4.627630 5.194514 5.928430 44 H 11.456473 6.865280 4.777297 5.185975 7.123312 45 H 4.587779 6.827733 5.990382 6.996084 6.632069 46 H 4.602271 5.587163 4.442776 5.918621 3.813649 47 H 2.673243 8.952438 7.774835 9.061719 8.130751 48 H 2.673060 8.064376 6.677077 8.280142 6.065983 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957458 4.797980 0.000000 39 H 3.080918 4.623703 2.397908 0.000000 40 H 4.991574 6.210380 5.990955 4.955540 0.000000 41 H 4.454782 6.225387 4.732996 2.503247 4.296817 42 H 6.209659 6.993111 4.582558 5.349489 4.207249 43 H 6.843938 5.658415 6.597460 8.271066 9.357737 44 H 7.145825 8.296331 3.770870 4.608873 6.600277 45 H 7.949003 6.661862 7.477988 9.248983 11.192807 46 H 5.525154 4.944158 4.330345 5.920351 9.461727 47 H 9.685306 8.461351 8.851009 10.690444 13.297189 48 H 7.832252 7.198770 6.433209 8.000727 11.896642 41 42 43 44 45 41 H 0.000000 42 H 6.131809 0.000000 43 H 10.429397 7.500745 0.000000 44 H 5.513148 4.167627 9.336263 0.000000 45 H 11.601379 9.300554 2.270863 10.389135 0.000000 46 H 8.400143 8.002509 4.771478 7.639439 4.294473 47 H 13.148597 11.257600 4.706684 11.658434 2.462474 48 H 10.447113 10.234406 6.321765 9.310766 4.958870 46 47 48 46 H 0.000000 47 H 4.958881 0.000000 48 H 2.486214 4.300483 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618302 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2993938542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000007 -0.000010 -0.000006 Rot= 1.000000 -0.000006 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2308 2045. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1643 990. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 5 cycles NFock= 5 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 -0.000004454 -0.000003463 -0.000008155 2 9 0.000002955 -0.000001621 -0.000000282 3 9 -0.000001425 0.000000513 -0.000000214 4 8 -0.000000187 0.000001672 -0.000004497 5 7 -0.000001447 0.000000115 0.000005388 6 7 0.000000530 -0.000001639 0.000004463 7 7 0.000003967 -0.000003853 0.000000676 8 7 0.000002852 0.000000297 0.000003875 9 7 -0.000006104 0.000007969 0.000004871 10 6 0.000004025 -0.000001502 0.000003513 11 6 0.000000303 0.000004532 -0.000000806 12 6 -0.000000239 0.000000353 0.000000780 13 6 -0.000004532 -0.000000352 -0.000005872 14 6 -0.000000495 -0.000002752 -0.000004509 15 6 0.000004290 -0.000000218 0.000002406 16 6 0.000000386 -0.000000834 0.000004468 17 6 0.000001039 0.000001844 -0.000000038 18 6 -0.000005829 0.000000603 -0.000004249 19 6 -0.000001197 -0.000000476 -0.000003089 20 6 -0.000003807 0.000000865 -0.000000381 21 6 0.000002411 -0.000004040 -0.000002802 22 6 0.000004527 -0.000004135 0.000001484 23 6 0.000003375 0.000002851 -0.000000088 24 6 0.000002669 -0.000001174 0.000000173 25 6 -0.000006513 -0.000000446 0.000012545 26 6 0.000005252 0.000000909 -0.000004159 27 6 -0.000000012 0.000002728 -0.000007078 28 6 -0.000008492 -0.000002717 0.000003109 29 6 -0.000000394 0.000000616 0.000004199 30 6 -0.000000146 0.000008543 -0.000001843 31 6 0.000006717 -0.000008835 -0.000008744 32 1 -0.000000387 -0.000002256 0.000000255 33 1 0.000000415 -0.000002140 0.000002048 34 1 -0.000001650 -0.000003157 0.000001591 35 1 0.000000210 0.000002690 -0.000001886 36 1 -0.000000158 0.000001585 -0.000003059 37 1 -0.000000387 0.000001007 -0.000004824 38 1 0.000000168 0.000002702 0.000002358 39 1 0.000000595 0.000003625 0.000001972 40 1 0.000001118 -0.000001890 0.000000838 41 1 -0.000000211 0.000003760 0.000000153 42 1 -0.000001968 -0.000001566 0.000002665 43 1 0.000001889 -0.000003625 -0.000001991 44 1 -0.000001089 0.000001122 0.000006441 45 1 0.000000487 -0.000003193 0.000000366 46 1 0.000000878 0.000001855 -0.000000633 47 1 0.000001211 -0.000001087 0.000000257 48 1 -0.000001148 0.000004213 -0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012545 RMS 0.000003397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012687 RMS 0.000001814 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= -1.08D-09 DEPred=-3.07D-09 R= 3.51D-01 Trust test= 3.51D-01 RLast= 9.73D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00366 0.00472 0.00563 0.00752 Eigenvalues --- 0.00908 0.01025 0.01307 0.01368 0.01516 Eigenvalues --- 0.01647 0.01720 0.01796 0.02015 0.02085 Eigenvalues --- 0.02099 0.02148 0.02152 0.02174 0.02183 Eigenvalues --- 0.02185 0.02198 0.02202 0.02209 0.02214 Eigenvalues --- 0.02236 0.02252 0.02272 0.02279 0.02289 Eigenvalues --- 0.02409 0.02453 0.02498 0.02550 0.02783 Eigenvalues --- 0.03471 0.04053 0.04885 0.05111 0.05451 Eigenvalues --- 0.05648 0.05723 0.05823 0.05886 0.06802 Eigenvalues --- 0.07289 0.07941 0.08399 0.09260 0.12459 Eigenvalues --- 0.14689 0.15752 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16025 0.16049 0.16131 0.16456 0.16983 Eigenvalues --- 0.17390 0.19441 0.20388 0.21971 0.22302 Eigenvalues --- 0.22667 0.23179 0.23463 0.24041 0.24088 Eigenvalues --- 0.24221 0.24445 0.24761 0.24913 0.25000 Eigenvalues --- 0.25041 0.25198 0.25869 0.26017 0.26987 Eigenvalues --- 0.28188 0.29214 0.29324 0.30493 0.30853 Eigenvalues --- 0.31594 0.33037 0.33837 0.34054 0.34491 Eigenvalues --- 0.34562 0.34583 0.34688 0.34883 0.35242 Eigenvalues --- 0.35438 0.35479 0.35515 0.35546 0.35613 Eigenvalues --- 0.35692 0.35884 0.35933 0.36140 0.36481 Eigenvalues --- 0.37319 0.39604 0.39838 0.41895 0.42607 Eigenvalues --- 0.43009 0.43737 0.45007 0.45836 0.46645 Eigenvalues --- 0.46734 0.46818 0.47245 0.47490 0.47597 Eigenvalues --- 0.48031 0.49287 0.49607 0.50734 0.52769 Eigenvalues --- 0.53245 0.53715 0.55988 0.56681 0.61187 Eigenvalues --- 0.63726 0.65946 1.30398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.87842442D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32772 -0.32772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012035 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 3.29819 -0.00001 0.00001 -0.00000 0.00001 3.29820 R2 3.24243 0.00000 -0.00000 0.00000 0.00000 3.24243 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 -0.00000 2.53181 R5 2.65836 0.00000 -0.00000 0.00000 -0.00000 2.65836 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54907 -0.00000 -0.00000 -0.00000 -0.00000 2.54907 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53581 R10 2.44855 -0.00000 -0.00000 -0.00000 -0.00001 2.44854 R11 2.60870 -0.00000 0.00001 -0.00000 0.00000 2.60870 R12 2.49836 0.00000 -0.00000 0.00000 -0.00000 2.49836 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00001 2.49851 R14 2.56123 -0.00001 0.00000 -0.00000 -0.00000 2.56123 R15 2.18810 -0.00001 0.00000 -0.00000 -0.00000 2.18810 R16 2.93992 -0.00000 0.00000 -0.00000 0.00000 2.93992 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92473 R18 2.89467 0.00000 -0.00000 0.00000 0.00000 2.89467 R19 2.89266 0.00000 -0.00000 0.00000 0.00000 2.89266 R20 2.84843 0.00000 -0.00000 0.00000 -0.00000 2.84843 R21 2.06957 0.00000 0.00000 0.00000 0.00000 2.06957 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06510 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00001 2.63321 R25 2.63702 -0.00000 0.00000 -0.00000 0.00000 2.63703 R26 2.06062 0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.63048 0.00000 -0.00000 0.00000 -0.00000 2.63048 R31 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58565 0.00000 -0.00000 0.00000 -0.00000 2.58565 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78743 R34 2.62056 0.00000 -0.00000 0.00000 -0.00000 2.62056 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61810 0.00000 0.00000 0.00000 0.00000 2.61810 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64770 R41 2.64686 0.00000 -0.00000 0.00001 0.00000 2.64686 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61875 -0.00001 0.00000 -0.00001 -0.00000 2.61874 R44 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04962 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64382 -0.00000 -0.00000 -0.00000 -0.00000 2.64382 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 A1 1.56053 0.00000 -0.00000 0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09745 A4 1.91293 -0.00000 0.00000 -0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00001 0.00000 0.00001 2.26422 A6 1.95083 0.00000 0.00000 0.00000 0.00001 1.95084 A7 1.79283 -0.00000 0.00000 -0.00001 -0.00001 1.79283 A8 1.79165 -0.00000 0.00000 -0.00001 -0.00001 1.79165 A9 1.87152 0.00000 -0.00000 0.00001 0.00001 1.87152 A10 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A11 1.92972 0.00000 0.00001 0.00000 0.00001 1.92973 A12 1.92129 -0.00000 -0.00001 -0.00000 -0.00001 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00001 -0.00001 1.91034 A14 1.92879 -0.00000 0.00000 -0.00001 -0.00001 1.92878 A15 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A16 1.94824 0.00000 -0.00000 0.00001 0.00000 1.94824 A17 1.85780 0.00000 -0.00000 -0.00000 -0.00000 1.85780 A18 1.92044 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88245 -0.00000 0.00000 -0.00001 -0.00000 1.88245 A21 1.92791 -0.00000 0.00000 -0.00001 -0.00000 1.92791 A22 1.89963 0.00000 -0.00000 0.00001 0.00001 1.89964 A23 1.87800 -0.00000 -0.00000 -0.00001 -0.00001 1.87799 A24 1.89286 0.00000 0.00000 0.00001 0.00001 1.89287 A25 1.95317 -0.00000 -0.00000 -0.00000 -0.00001 1.95316 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13294 -0.00001 0.00001 -0.00001 -0.00001 2.13293 A28 2.11495 0.00001 -0.00000 0.00001 0.00000 2.11496 A29 2.03530 0.00000 -0.00000 0.00000 0.00000 2.03530 A30 1.91628 -0.00000 0.00000 -0.00000 -0.00000 1.91627 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92916 A32 1.91901 0.00000 -0.00000 0.00000 0.00000 1.91901 A33 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89936 0.00000 -0.00000 0.00000 -0.00000 1.89936 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98869 0.00000 -0.00000 -0.00000 -0.00000 1.98869 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00001 0.00000 0.00001 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04851 0.00000 -0.00000 0.00001 0.00000 2.04851 A41 2.16009 -0.00000 0.00000 -0.00000 0.00000 2.16009 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A44 2.09361 0.00000 -0.00000 0.00001 0.00000 2.09361 A45 2.00327 0.00000 -0.00001 -0.00000 -0.00001 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20435 -0.00000 0.00001 0.00000 0.00001 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11501 -0.00000 -0.00000 -0.00000 -0.00001 2.11501 A50 2.12578 0.00000 0.00000 0.00000 0.00001 2.12578 A51 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13938 0.00000 -0.00000 0.00000 -0.00000 2.13938 A56 2.21817 -0.00000 0.00001 -0.00001 -0.00000 2.21816 A57 1.92142 -0.00000 0.00001 -0.00000 0.00000 1.92143 A58 2.11028 0.00000 -0.00001 0.00000 -0.00000 2.11028 A59 2.25144 0.00000 0.00000 -0.00000 0.00000 2.25144 A60 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08451 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00001 0.00001 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A68 2.15701 -0.00000 -0.00000 -0.00001 -0.00001 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09944 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07743 -0.00000 -0.00000 -0.00000 -0.00000 2.07743 A72 2.10516 -0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07607 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10323 -0.00000 -0.00000 -0.00000 -0.00000 2.10323 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08795 0.00000 -0.00000 0.00000 0.00000 2.08795 A79 2.10336 -0.00000 0.00000 -0.00000 -0.00000 2.10336 A80 2.09187 0.00000 -0.00000 0.00000 -0.00000 2.09187 A81 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A84 3.14128 -0.00000 -0.00000 -0.00001 -0.00001 3.14127 A85 3.14167 -0.00001 0.00010 -0.00036 -0.00026 3.14141 D1 0.00630 0.00000 0.00001 0.00000 0.00001 0.00631 D2 -3.13649 -0.00000 0.00001 -0.00001 -0.00001 -3.13650 D3 -0.00636 0.00000 -0.00001 0.00000 -0.00000 -0.00636 D4 3.12615 0.00000 0.00001 0.00001 0.00002 3.12617 D5 -2.89377 0.00000 0.00000 0.00001 0.00002 -2.89375 D6 -0.81491 0.00000 -0.00000 0.00002 0.00002 -0.81489 D7 1.30791 -0.00000 0.00001 0.00001 0.00002 1.30793 D8 3.02885 0.00000 0.00005 0.00004 0.00009 3.02894 D9 0.01446 0.00000 -0.00000 0.00004 0.00004 0.01450 D10 -1.02074 -0.00000 0.00001 -0.00000 0.00001 -1.02072 D11 1.05561 -0.00000 0.00002 0.00001 0.00003 1.05563 D12 3.12575 0.00000 0.00002 0.00001 0.00003 3.12578 D13 1.96483 -0.00000 0.00008 -0.00001 0.00007 1.96490 D14 -2.24202 -0.00000 0.00008 0.00000 0.00009 -2.24193 D15 -0.17187 0.00000 0.00008 0.00001 0.00009 -0.17178 D16 -0.02034 -0.00000 0.00001 -0.00005 -0.00004 -0.02039 D17 3.12771 -0.00000 -0.00001 -0.00002 -0.00002 3.12768 D18 -3.01884 -0.00000 -0.00005 -0.00005 -0.00010 -3.01894 D19 0.12921 -0.00000 -0.00006 -0.00001 -0.00008 0.12913 D20 -0.00430 -0.00000 -0.00000 -0.00001 -0.00001 -0.00431 D21 3.13854 0.00000 -0.00000 0.00001 0.00000 3.13855 D22 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00082 D23 -3.13461 -0.00000 -0.00001 -0.00000 -0.00001 -3.13462 D24 -0.00434 -0.00000 -0.00000 -0.00002 -0.00002 -0.00436 D25 3.13193 -0.00000 0.00001 -0.00001 -0.00001 3.13192 D26 0.01632 0.00000 -0.00001 0.00004 0.00003 0.01635 D27 -3.13210 0.00000 0.00001 0.00000 0.00001 -3.13209 D28 -0.00734 -0.00000 0.00001 -0.00001 -0.00000 -0.00734 D29 3.13970 -0.00000 -0.00000 -0.00002 -0.00002 3.13968 D30 -0.92128 0.00000 -0.00001 -0.00002 -0.00003 -0.92130 D31 1.23028 0.00000 -0.00001 -0.00001 -0.00002 1.23026 D32 -3.00306 0.00000 -0.00001 -0.00002 -0.00002 -3.00309 D33 -2.98727 -0.00000 -0.00001 -0.00004 -0.00004 -2.98731 D34 -0.83571 -0.00000 -0.00001 -0.00003 -0.00003 -0.83575 D35 1.21413 -0.00000 -0.00001 -0.00003 -0.00004 1.21409 D36 1.17264 0.00000 -0.00000 -0.00002 -0.00002 1.17262 D37 -2.95899 0.00000 -0.00000 -0.00001 -0.00001 -2.95900 D38 -0.90915 0.00000 -0.00000 -0.00001 -0.00002 -0.90916 D39 1.29171 -0.00000 0.00001 -0.00001 -0.00001 1.29171 D40 -0.78873 -0.00000 0.00000 -0.00002 -0.00002 -0.78875 D41 -2.89946 -0.00000 0.00000 -0.00003 -0.00002 -2.89949 D42 -2.94393 0.00000 0.00000 0.00000 0.00001 -2.94393 D43 1.25880 0.00000 -0.00000 -0.00001 -0.00001 1.25880 D44 -0.85193 0.00000 -0.00000 -0.00001 -0.00001 -0.85194 D45 -0.83167 -0.00000 -0.00000 -0.00001 -0.00002 -0.83169 D46 -2.91211 -0.00000 -0.00001 -0.00002 -0.00003 -2.91215 D47 1.26034 -0.00000 -0.00001 -0.00003 -0.00003 1.26031 D48 -3.03990 0.00000 0.00000 -0.00001 -0.00001 -3.03991 D49 0.10384 0.00000 0.00001 -0.00002 -0.00001 0.10383 D50 1.18540 -0.00000 0.00001 -0.00002 -0.00002 1.18539 D51 -1.95404 -0.00000 0.00001 -0.00003 -0.00002 -1.95405 D52 -0.93335 0.00000 0.00001 -0.00001 0.00000 -0.93335 D53 2.21039 0.00000 0.00002 -0.00001 0.00001 2.21040 D54 1.10770 0.00000 -0.00002 0.00002 -0.00000 1.10770 D55 -0.99308 0.00000 -0.00002 0.00002 -0.00000 -0.99309 D56 -3.08628 0.00000 -0.00002 0.00002 -0.00000 -3.08628 D57 -1.05969 -0.00000 -0.00002 0.00001 -0.00001 -1.05970 D58 3.12270 -0.00000 -0.00002 0.00001 -0.00001 3.12270 D59 1.02951 -0.00000 -0.00002 0.00001 -0.00001 1.02950 D60 -3.12675 0.00000 -0.00002 0.00001 -0.00001 -3.12676 D61 1.05564 0.00000 -0.00002 0.00001 -0.00001 1.05564 D62 -1.03755 0.00000 -0.00002 0.00001 -0.00001 -1.03755 D63 1.86210 0.00000 -0.00001 0.00001 0.00000 1.86210 D64 -1.28083 0.00000 -0.00001 -0.00001 -0.00002 -1.28085 D65 -2.25835 0.00000 -0.00001 0.00002 0.00001 -2.25835 D66 0.88191 -0.00000 -0.00001 -0.00000 -0.00001 0.88189 D67 -0.17283 0.00000 -0.00001 0.00002 0.00001 -0.17283 D68 2.96743 -0.00000 -0.00001 -0.00000 -0.00001 2.96741 D69 0.00808 0.00000 0.00000 -0.00001 -0.00000 0.00808 D70 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D71 -3.13557 0.00000 -0.00000 -0.00000 -0.00001 -3.13558 D72 -0.00250 0.00000 -0.00001 0.00001 0.00000 -0.00250 D73 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D74 0.00710 -0.00000 -0.00000 -0.00001 -0.00001 0.00709 D75 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D76 -3.13246 -0.00000 0.00000 -0.00001 -0.00001 -3.13246 D77 3.13624 -0.00000 0.00000 0.00000 0.00001 3.13625 D78 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00353 D79 0.00305 -0.00000 0.00000 -0.00000 0.00000 0.00305 D80 -3.13673 -0.00000 0.00000 -0.00001 -0.00000 -3.13673 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13393 0.00000 0.00000 0.00001 0.00001 3.13394 D84 -0.00744 0.00000 -0.00000 0.00001 0.00000 -0.00743 D85 0.00551 -0.00000 0.00001 -0.00001 -0.00000 0.00551 D86 -3.12605 -0.00000 -0.00001 -0.00002 -0.00003 -3.12608 D87 3.13862 0.00000 0.00001 0.00001 0.00002 3.13864 D88 0.00706 0.00000 -0.00001 0.00000 -0.00000 0.00705 D89 -2.95416 -0.00000 -0.00012 -0.00006 -0.00018 -2.95434 D90 0.18759 -0.00000 -0.00011 -0.00006 -0.00018 0.18742 D91 0.19624 -0.00000 -0.00012 -0.00008 -0.00020 0.19603 D92 -2.94520 -0.00000 -0.00012 -0.00008 -0.00020 -2.94540 D93 3.14085 -0.00000 0.00000 -0.00001 -0.00000 3.14085 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14015 0.00000 -0.00001 0.00001 0.00000 3.14015 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 -0.00166 0.00000 -0.00000 0.00001 0.00001 -0.00166 D100 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D101 -3.13306 0.00000 -0.00000 -0.00000 -0.00000 -3.13306 D102 0.02215 0.00000 -0.00001 -0.00000 -0.00002 0.02214 D103 0.00838 0.00000 -0.00001 -0.00000 -0.00001 0.00837 D104 -3.11959 0.00000 -0.00002 -0.00000 -0.00002 -3.11961 D105 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13473 D106 -0.00423 -0.00000 0.00000 -0.00000 0.00000 -0.00423 D107 -0.00672 -0.00000 0.00001 0.00000 0.00001 -0.00671 D108 3.13751 -0.00000 0.00001 -0.00000 0.00001 3.13752 D109 -0.00447 -0.00000 0.00000 -0.00000 0.00000 -0.00447 D110 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D111 3.12367 -0.00000 0.00001 0.00000 0.00001 3.12369 D112 -0.01115 0.00000 0.00001 0.00000 0.00001 -0.01114 D113 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00119 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 -0.00000 0.00000 0.00000 -0.00117 D118 -3.13952 0.00000 -0.00001 0.00001 0.00001 -3.13951 D119 3.13368 0.00000 0.00001 0.00000 0.00001 3.13369 D120 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00465 D121 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D123 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00001 -0.00001 -0.00202 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000815 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-2.519604D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752684 -1.557963 2.612303 2 9 0 -3.552911 -0.913388 1.744659 3 9 0 -6.942169 -0.983938 -1.480537 4 8 0 -0.784678 0.299849 -1.228586 5 7 0 -2.195204 2.003869 0.780075 6 7 0 1.567078 -1.040572 0.239609 7 7 0 -1.987869 2.740436 -0.330798 8 7 0 -3.818787 3.468546 0.764109 9 7 0 8.690426 0.793236 -1.726092 10 6 0 -1.505640 -0.182696 -0.121204 11 6 0 -0.868704 -1.542274 0.286444 12 6 0 -1.380722 0.832236 1.040558 13 6 0 -2.976753 -0.398527 -0.489485 14 6 0 -0.781409 -2.492641 -0.910350 15 6 0 0.496281 -1.355156 0.897861 16 6 0 -3.934159 -0.758508 0.456798 17 6 0 -3.422867 -0.244243 -1.802676 18 6 0 2.665699 -0.935664 1.068888 19 6 0 -5.270537 -0.961065 0.160156 20 6 0 -4.755621 -0.438867 -2.154137 21 6 0 -3.296092 2.440658 1.410893 22 6 0 2.411277 -1.178178 2.391241 23 6 0 -5.654816 -0.793923 -1.161754 24 6 0 3.970085 -0.574373 0.482538 25 6 0 -2.985098 3.607710 -0.295397 26 6 0 5.154831 -0.668256 1.224600 27 6 0 4.028544 -0.127569 -0.843658 28 6 0 6.371211 -0.315384 0.662209 29 6 0 5.240723 0.226287 -1.416965 30 6 0 6.415574 0.134285 -0.662912 31 6 0 7.675711 0.499291 -1.252101 32 1 0 -1.522892 -1.974191 1.051223 33 1 0 -0.335146 1.139877 1.120201 34 1 0 -1.708726 0.407061 1.989044 35 1 0 -0.118751 -2.072771 -1.667738 36 1 0 -1.769883 -2.649161 -1.348206 37 1 0 -0.384300 -3.458494 -0.591006 38 1 0 -1.020762 1.236782 -1.346048 39 1 0 -2.697447 0.027006 -2.560644 40 1 0 -5.980218 -1.235952 0.930162 41 1 0 -5.099326 -0.320083 -3.174455 42 1 0 -3.663213 1.988385 2.321725 43 1 0 3.089891 -1.147101 3.230647 44 1 0 -3.107406 4.364402 -1.056836 45 1 0 5.133009 -1.031370 2.246393 46 1 0 3.110472 -0.060026 -1.415352 47 1 0 7.286497 -0.391139 1.238261 48 1 0 5.283712 0.574374 -2.442881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439193 0.000000 3 F 8.734507 4.679096 0.000000 4 O 4.535127 4.239722 6.294942 0.000000 5 N 4.973304 3.359192 6.047399 2.987974 0.000000 6 N 2.561369 5.338130 8.681554 3.079460 4.869855 7 N 5.886316 4.484117 6.303804 2.865337 1.348910 8 N 7.041304 4.498167 5.883755 4.818432 2.186676 9 N 9.346527 12.839703 15.735205 9.500976 11.235812 10 C 3.803085 2.864730 5.660886 1.406744 2.463507 11 C 2.835273 3.118790 6.349876 2.386586 3.818168 12 C 3.568594 2.874259 6.370565 2.405768 1.450502 13 C 4.987393 2.363988 4.129094 2.416443 2.827385 14 C 3.954257 4.150221 6.368380 2.810567 5.007490 15 C 1.745333 4.160310 7.818255 2.983567 4.305927 16 C 5.220329 1.352007 3.584998 3.725570 3.280121 17 C 6.217164 3.612237 3.610597 2.754207 3.637550 18 C 2.535550 6.255259 9.940474 4.325504 5.687939 19 C 6.530583 2.337341 2.342381 4.862247 4.316573 20 C 7.369719 4.107589 2.351985 4.143759 4.596987 21 C 5.815923 3.380381 5.777725 4.225768 1.341891 22 C 1.715819 6.004974 10.124986 5.049934 5.825886 23 C 7.475515 3.588804 1.339779 4.991898 4.854611 24 C 3.981836 7.635663 11.094985 5.128350 6.689294 25 C 7.007847 4.992451 6.176261 4.081009 2.086356 26 C 4.700659 8.726702 12.399792 6.498701 7.833318 27 C 4.972017 8.049556 11.022501 4.847469 6.776030 28 C 6.075748 10.000875 13.501274 7.427002 8.875602 29 C 6.289757 9.413964 12.243020 6.028794 7.954860 30 C 6.757149 10.308477 13.429380 7.224335 8.928777 31 C 8.191106 11.707185 14.694712 8.462772 10.189625 32 H 2.790782 2.393143 6.062918 3.303596 4.043574 33 H 3.269264 3.867796 7.411287 2.534664 2.078938 34 H 3.210657 2.281299 6.431313 3.349403 2.061083 35 H 4.398089 4.978160 6.912281 2.503126 5.188684 36 H 4.820756 3.969623 5.435349 3.111527 5.134313 37 H 3.894348 4.687536 7.065433 3.833009 5.915797 38 H 5.159871 4.537343 6.325563 0.973333 2.547182 39 H 6.416769 4.489075 4.495142 2.346809 3.914159 40 H 6.947321 2.580557 2.607744 5.832025 4.984506 41 H 8.322557 5.190481 2.589620 4.773565 5.428903 42 H 5.671082 2.960651 5.834676 4.872558 2.128843 43 H 2.452283 6.810991 11.084408 6.081998 6.623152 44 H 7.964753 5.991820 6.594670 4.684565 3.127054 45 H 4.427012 8.701199 12.637333 6.990467 8.066317 46 H 4.901529 7.423919 10.095220 3.916195 6.101620 47 H 6.777919 10.863791 14.498214 8.467978 9.790233 48 H 7.115614 9.891148 12.362306 6.194774 8.268318 6 7 8 9 10 6 N 0.000000 7 N 5.221018 0.000000 8 N 7.043776 2.254157 0.000000 9 N 7.613733 10.943694 13.032222 0.000000 10 C 3.210565 2.970046 4.412028 10.367636 0.000000 11 C 2.487355 4.469354 5.834335 10.043998 1.555737 12 C 3.583079 2.427029 3.601487 10.444324 1.547702 13 C 4.646525 3.294869 4.151478 11.792904 1.531793 14 C 2.991036 5.401530 6.896755 10.058732 2.546195 15 C 1.295710 4.945147 6.473468 8.868187 2.533938 16 C 5.512743 4.080559 4.239780 12.905544 2.561904 17 C 5.450193 3.624080 4.530998 12.157882 2.550862 18 C 1.380464 6.093319 7.844649 6.862824 4.402653 19 C 6.838538 4.971726 4.700403 14.196620 3.854799 20 C 6.787384 4.592709 4.966054 13.509163 3.841981 21 C 6.094366 2.198819 1.322154 12.499252 3.526334 22 C 2.315411 6.489801 7.940611 7.763158 4.758739 23 C 7.360733 5.160298 5.024798 14.443806 4.321112 24 C 2.459838 6.866345 8.780148 5.387951 5.522814 25 C 6.528021 1.322076 1.355344 12.094876 4.072630 26 C 3.739091 8.065768 9.891966 4.831457 6.812403 27 C 2.840045 6.684737 8.780522 4.833189 5.581413 28 C 4.876903 8.955352 10.870353 3.508815 7.916825 29 C 4.224315 7.730022 9.866308 3.509621 6.881836 30 C 5.069788 8.804554 10.857984 2.596059 7.946040 31 C 6.473931 9.962746 12.041804 1.157894 9.275841 32 H 3.328404 4.934967 5.914132 10.940018 2.141107 33 H 3.024609 2.720051 4.205383 9.470085 2.158782 34 H 3.985857 3.302155 3.914781 11.049604 2.200501 35 H 2.746894 5.333664 7.092978 9.263855 2.808489 36 H 4.030387 5.489116 6.788683 11.018665 2.767455 37 H 3.216232 6.408267 7.849581 10.085449 3.494134 38 H 3.794412 2.055967 4.154813 9.728739 1.936560 39 H 5.212227 3.583074 4.914833 11.444092 2.723095 40 H 7.581340 5.774126 5.179929 15.046631 4.715567 41 H 7.524352 5.209062 5.613001 13.910231 4.717605 42 H 6.392631 3.226180 2.154355 13.054716 3.916199 43 H 3.358067 7.319869 8.667054 7.726588 5.769218 44 H 7.262596 2.101846 2.150456 12.344634 4.910922 45 H 4.091838 8.460221 10.128231 5.636048 7.099114 46 H 2.466259 5.917088 8.075612 5.653362 4.795660 47 H 5.842160 9.913757 11.766449 3.487284 8.899060 48 H 4.859750 7.875824 10.075539 3.488179 7.215166 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520732 2.530439 0.000000 14 C 1.530730 3.901286 3.063002 0.000000 15 C 1.507325 2.885860 3.860289 2.489174 0.000000 16 C 3.168646 3.064520 1.393436 3.849174 4.492140 17 C 3.545850 3.662396 1.395454 3.581737 4.887407 18 C 3.670450 4.415858 5.878292 4.268971 2.216213 19 C 4.441833 4.372836 2.449475 4.862508 5.827152 20 C 4.720388 4.817854 2.436609 4.643206 6.143024 21 C 4.797952 2.528401 3.431382 6.004102 5.390130 22 C 3.914207 4.499485 6.159327 4.777191 2.434895 23 C 5.056102 5.075672 2.789319 5.167102 6.510989 24 C 4.938539 5.560672 7.016717 5.310045 3.584611 25 C 5.598214 3.473047 4.010945 6.515267 6.178503 26 C 6.158492 6.708115 8.314656 6.566988 4.720242 27 C 5.221261 5.807896 7.019476 5.360379 4.125135 28 C 7.352743 7.845550 9.419010 7.640246 5.970885 29 C 6.584415 7.088733 8.293222 6.626862 5.510818 30 C 7.534776 8.010692 9.409026 7.665411 6.300197 31 C 8.918640 9.348054 10.717399 8.977267 7.720462 32 H 1.095172 2.810047 2.640116 2.160175 2.117494 33 H 2.858981 1.092801 3.454832 4.185388 2.639298 34 H 2.721101 1.089948 2.898270 4.204126 3.026242 35 H 2.159325 4.167314 3.515615 1.090433 2.734143 36 H 2.170115 4.240020 2.694307 1.092382 3.443075 37 H 2.162514 4.697364 4.011798 1.092038 2.723267 38 H 3.226656 2.447267 2.689580 3.762410 3.748959 39 H 3.729993 3.918012 2.132789 3.569775 4.906274 40 H 5.160986 5.044299 3.426001 5.656357 6.477676 41 H 5.600869 5.737786 3.423527 5.337658 6.997568 42 H 4.941376 2.861439 3.751196 6.231428 5.523408 43 H 4.949239 5.357298 7.155691 5.826258 3.494566 44 H 6.457941 4.456084 4.798379 7.242290 7.037097 45 H 6.334271 6.881552 8.582177 6.861536 4.839693 46 H 4.574606 5.196004 6.166533 4.617291 3.723213 47 H 8.290861 8.755366 10.407664 8.609526 6.866749 48 H 7.055610 7.524328 8.543862 6.967131 6.148426 16 17 18 19 20 16 C 0.000000 17 C 2.372996 0.000000 18 C 6.630548 6.767169 0.000000 19 C 1.383811 2.789342 7.988134 0.000000 20 C 2.755712 1.391990 8.106213 2.427711 0.000000 21 C 3.398837 4.189486 6.859991 4.127286 4.809503 22 C 6.647010 7.245578 1.368269 8.002196 8.518889 23 C 2.362546 2.386321 8.615499 1.386742 1.385439 24 C 7.906430 7.745123 1.475046 9.254327 9.116379 25 C 4.531046 4.159457 7.378010 5.128788 4.792124 26 C 9.121809 9.106102 2.508293 10.483658 10.473087 27 C 8.092831 7.513777 2.483585 9.390169 8.886834 28 C 10.316938 10.099736 3.779015 11.670444 11.478390 29 C 9.415905 8.684927 3.763023 10.695032 10.045534 30 C 10.448340 9.911471 4.266789 11.766156 11.284851 31 C 11.802181 11.137073 5.704937 13.104673 12.499273 32 H 2.765038 3.840230 4.315454 3.983123 4.804383 33 H 4.122725 4.471355 3.649052 5.449195 5.723139 34 H 2.942597 4.211842 4.667461 4.231205 5.212015 35 H 4.560513 3.778743 4.066363 5.578350 4.940322 36 H 3.393626 2.953392 5.334117 4.168861 3.801257 37 H 4.581410 4.586114 4.292135 5.538656 5.538048 38 H 3.964759 2.858680 4.913394 5.015952 4.172526 39 H 3.354317 1.083662 6.547028 3.872961 2.149038 40 H 2.153691 3.871942 8.652243 1.082644 3.412899 41 H 3.838728 2.167498 8.870204 3.399971 1.083186 42 H 3.331184 4.696071 7.083417 3.994386 5.207518 43 H 7.561912 8.280429 2.213107 8.908382 9.541988 44 H 5.405442 4.679252 8.120231 5.875440 5.195389 45 H 9.246115 9.498291 2.735561 10.610895 10.839775 46 H 7.322544 6.547402 2.671332 8.575279 7.909788 47 H 11.253833 11.133703 4.655853 12.616110 12.510925 48 H 9.754683 8.768381 4.633220 10.978412 10.094465 21 22 23 24 25 21 C 0.000000 22 C 6.828699 0.000000 23 C 4.758634 8.822317 0.000000 24 C 7.921464 2.537245 9.766812 0.000000 25 C 2.090491 7.696987 5.220378 8.152888 0.000000 26 C 9.006562 3.024593 11.070634 1.401104 9.319481 27 C 8.082641 3.766152 9.711471 1.400659 7.965179 28 C 10.080330 4.406251 12.172968 2.421727 10.190594 29 C 9.261611 4.947799 10.946174 2.421505 8.964155 30 C 10.194925 5.204306 12.116300 2.791893 10.028579 31 C 11.456043 6.618316 13.393413 4.230058 11.145869 32 H 4.771216 4.231662 4.833539 5.696989 5.925290 33 H 3.247112 3.812055 6.102932 4.677637 3.887977 34 H 2.643768 4.432739 5.190521 5.956650 4.134241 35 H 6.320167 4.865866 5.704339 4.856693 6.509004 36 H 5.987337 5.799082 4.309220 6.372096 6.460154 37 H 6.876492 4.680693 5.933298 5.332103 7.535435 38 H 3.771892 5.619453 5.062823 5.615387 3.253273 39 H 4.685851 7.216141 3.372958 7.353815 4.246826 40 H 4.577455 8.517939 2.162727 9.982314 5.825273 41 H 5.647899 9.387356 2.141042 9.782254 5.309096 42 H 1.081177 6.850649 4.882862 8.259394 3.151409 43 H 7.547470 1.079854 9.792232 2.941915 8.482140 44 H 3.134657 8.547824 5.754009 8.766530 1.080430 45 H 9.154387 2.729535 11.315874 2.161579 9.689449 46 H 7.435399 4.028559 8.799613 2.146036 7.201567 47 H 10.956280 5.071150 13.168139 3.406359 11.128727 48 H 9.588933 5.889911 11.097968 3.406363 9.065651 26 27 28 29 30 26 C 0.000000 27 C 2.416310 0.000000 28 C 1.385778 2.791236 0.000000 29 C 2.790242 1.386821 2.427833 0.000000 30 C 2.407539 2.408142 1.400041 1.399048 0.000000 31 C 3.721834 3.723118 2.455605 2.455784 1.438165 32 H 6.806432 6.149718 8.075880 7.528648 8.390660 33 H 5.781012 4.950248 6.877701 6.193721 7.054285 34 H 6.989213 6.420771 8.219964 7.741345 8.550528 35 H 6.176484 4.654351 7.115945 5.837167 6.969805 36 H 7.648202 6.343087 8.704349 7.577700 8.672884 37 H 6.462494 5.534627 7.555569 6.775006 7.691003 38 H 6.955240 5.254460 7.815599 6.342896 7.548594 39 H 8.744698 6.943407 9.630399 8.022610 9.309138 40 H 11.153399 10.224983 12.388585 11.556672 12.572633 41 H 11.163362 9.422723 12.095174 10.502567 11.794373 42 H 9.274661 8.582543 10.428376 9.816459 10.673692 43 H 2.918475 4.303541 4.249199 5.302128 5.278439 44 H 9.939676 8.434752 10.709795 9.324427 10.427666 45 H 1.084614 3.403691 2.134343 3.874725 3.386411 46 H 3.393920 1.083629 3.874775 2.149406 3.395235 47 H 2.149646 3.875321 1.084124 3.408318 2.156162 48 H 3.874423 2.150740 3.408212 1.084212 2.154781 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379260 3.333604 0.000000 34 H 9.928806 2.566009 1.782871 0.000000 35 H 8.218388 3.061712 4.259172 4.695705 0.000000 36 H 9.956969 2.504765 4.744293 4.525645 1.777797 37 H 9.003604 2.489270 4.906696 4.832523 1.774851 38 H 8.728194 4.038489 2.561610 3.504935 3.445323 39 H 10.466028 4.293012 4.513044 4.671367 3.443257 40 H 13.937637 4.519670 6.127603 4.697485 6.465767 41 H 12.944821 5.777830 6.578219 6.219857 5.490741 42 H 11.981687 4.679440 3.638633 2.535997 6.706118 43 H 6.620829 5.168339 4.627648 5.194586 5.928442 44 H 11.456562 6.865301 4.777287 5.185965 7.123374 45 H 4.587779 6.827764 5.990271 6.996046 6.632189 46 H 4.602270 5.587135 4.443094 5.918848 3.813493 47 H 2.673248 8.952450 7.774793 9.061724 8.130832 48 H 2.673061 8.064353 6.677343 8.280347 6.065874 36 37 38 39 40 36 H 0.000000 37 H 1.774320 0.000000 38 H 3.957492 4.797999 0.000000 39 H 3.080950 4.623725 2.397932 0.000000 40 H 4.991497 6.210310 5.990973 4.955539 0.000000 41 H 4.454771 6.225376 4.733032 2.503249 4.296820 42 H 6.209663 6.993123 4.582577 5.349508 4.207292 43 H 6.843937 5.658407 6.597462 8.271086 9.357724 44 H 7.145903 8.296385 3.770906 4.608960 6.600392 45 H 7.949107 6.662017 7.477904 9.248990 11.192772 46 H 5.525034 4.943942 4.330545 5.920405 9.461759 47 H 9.685376 8.461443 8.850951 10.690448 13.297157 48 H 7.832158 7.198599 6.433368 8.000774 11.896672 41 42 43 44 45 41 H 0.000000 42 H 6.131838 0.000000 43 H 10.429409 7.500788 0.000000 44 H 5.513298 4.167619 9.336255 0.000000 45 H 11.601388 9.300437 2.270789 10.388942 0.000000 46 H 8.400171 8.002784 4.771525 7.639772 4.294477 47 H 13.148602 11.257539 4.706653 11.658296 2.462465 48 H 10.447140 10.234665 6.321807 9.311084 4.958872 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486212 4.300485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893635 0.0618297 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2949124072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000003 -0.000003 -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= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3498 810. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3683 242. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 5 cycles NFock= 5 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 -0.000004248 -0.000002602 -0.000008431 2 9 0.000000887 -0.000001757 -0.000000604 3 9 -0.000001599 0.000000633 -0.000000073 4 8 -0.000000675 0.000001224 -0.000003532 5 7 -0.000001970 -0.000003133 0.000004280 6 7 0.000003336 0.000000540 0.000001883 7 7 0.000005397 0.000000975 0.000003995 8 7 0.000001899 -0.000001322 0.000000231 9 7 -0.000002993 -0.000000672 0.000000482 10 6 0.000003262 -0.000003408 0.000004827 11 6 -0.000000586 0.000003530 -0.000001469 12 6 -0.000002191 -0.000000485 0.000000958 13 6 -0.000003407 0.000000730 -0.000008530 14 6 -0.000000005 -0.000002446 -0.000004353 15 6 0.000003069 -0.000002360 0.000004860 16 6 -0.000001356 -0.000001746 0.000005487 17 6 0.000001754 0.000002180 0.000001371 18 6 -0.000007301 -0.000000842 -0.000005802 19 6 0.000000143 -0.000000509 -0.000001399 20 6 -0.000004519 0.000001047 0.000000335 21 6 0.000006008 -0.000003705 0.000002946 22 6 0.000004782 -0.000004322 0.000002413 23 6 0.000004068 0.000002708 -0.000001590 24 6 0.000001784 -0.000000311 -0.000000677 25 6 -0.000008629 0.000001504 0.000008662 26 6 0.000004975 0.000000905 -0.000002641 27 6 -0.000001075 0.000002757 -0.000005191 28 6 -0.000006269 -0.000002973 0.000002365 29 6 0.000000587 0.000000287 0.000003437 30 6 0.000001495 0.000000563 -0.000004852 31 6 0.000001569 0.000008012 -0.000000447 32 1 0.000000513 -0.000001834 -0.000000879 33 1 -0.000000114 -0.000001502 0.000001442 34 1 -0.000000351 -0.000003019 0.000001199 35 1 0.000000339 0.000002770 -0.000002136 36 1 0.000000154 0.000001804 -0.000002734 37 1 -0.000000277 0.000001111 -0.000004566 38 1 -0.000000031 0.000002412 0.000002269 39 1 0.000000811 0.000003360 0.000001653 40 1 0.000000740 -0.000001875 0.000000497 41 1 -0.000000181 0.000003704 0.000000218 42 1 -0.000001422 -0.000001397 0.000003157 43 1 0.000001351 -0.000003434 -0.000002131 44 1 -0.000000703 0.000001247 0.000005912 45 1 0.000000403 -0.000002791 -0.000000730 46 1 0.000000680 0.000001924 -0.000000420 47 1 0.000001049 -0.000001211 -0.000000358 48 1 -0.000001156 0.000003728 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008662 RMS 0.000003030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005897 RMS 0.000001274 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= -1.95D-09 DEPred=-2.52D-09 R= 7.74D-01 Trust test= 7.74D-01 RLast= 5.32D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00348 0.00445 0.00534 0.00753 Eigenvalues --- 0.00899 0.01016 0.01305 0.01378 0.01515 Eigenvalues --- 0.01677 0.01737 0.01798 0.02024 0.02086 Eigenvalues --- 0.02098 0.02148 0.02153 0.02179 0.02182 Eigenvalues --- 0.02185 0.02198 0.02205 0.02209 0.02214 Eigenvalues --- 0.02237 0.02250 0.02273 0.02280 0.02296 Eigenvalues --- 0.02412 0.02492 0.02516 0.02548 0.02787 Eigenvalues --- 0.03933 0.04637 0.04892 0.05170 0.05530 Eigenvalues --- 0.05649 0.05723 0.05823 0.06747 0.06929 Eigenvalues --- 0.07291 0.07939 0.08400 0.09259 0.12451 Eigenvalues --- 0.14706 0.15786 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16056 0.16116 0.16520 0.17000 Eigenvalues --- 0.17359 0.19427 0.20377 0.21981 0.22342 Eigenvalues --- 0.22673 0.23368 0.23614 0.23988 0.24104 Eigenvalues --- 0.24207 0.24440 0.24856 0.24935 0.25013 Eigenvalues --- 0.25137 0.25392 0.25886 0.25984 0.27034 Eigenvalues --- 0.28221 0.29284 0.29589 0.30489 0.31077 Eigenvalues --- 0.31618 0.33090 0.33805 0.34065 0.34500 Eigenvalues --- 0.34535 0.34578 0.34602 0.34884 0.35275 Eigenvalues --- 0.35424 0.35479 0.35503 0.35549 0.35608 Eigenvalues --- 0.35684 0.35880 0.35934 0.36125 0.36438 Eigenvalues --- 0.37128 0.39689 0.39830 0.41896 0.42567 Eigenvalues --- 0.43031 0.43849 0.45240 0.45797 0.46652 Eigenvalues --- 0.46750 0.47234 0.47433 0.47559 0.47606 Eigenvalues --- 0.48024 0.49393 0.50137 0.50888 0.52844 Eigenvalues --- 0.53147 0.54015 0.56355 0.56664 0.62228 Eigenvalues --- 0.63370 0.65310 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.10798386D-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: 0.87091 0.12909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29820 -0.00001 -0.00000 -0.00001 -0.00001 3.29819 R2 3.24243 0.00000 -0.00000 0.00001 0.00001 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53181 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54907 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53581 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60870 -0.00001 -0.00000 -0.00001 -0.00001 2.60869 R12 2.49836 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56123 -0.00001 0.00000 -0.00001 -0.00001 2.56122 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93992 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92473 0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89467 0.00000 -0.00000 0.00001 0.00001 2.89467 R19 2.89266 0.00000 -0.00000 0.00001 0.00001 2.89267 R20 2.84843 0.00000 0.00000 0.00000 0.00000 2.84843 R21 2.06957 0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06510 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63321 0.00000 0.00000 0.00000 0.00000 2.63321 R25 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63048 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04783 R32 2.58565 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78743 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61810 -0.00000 -0.00000 -0.00000 -0.00000 2.61810 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64770 0.00000 0.00000 0.00000 0.00000 2.64770 R41 2.64686 0.00000 -0.00000 0.00000 0.00000 2.64686 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61874 -0.00000 0.00000 -0.00001 -0.00001 2.61874 R44 2.04962 0.00000 -0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64382 -0.00000 0.00000 -0.00000 -0.00000 2.64382 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26422 -0.00000 -0.00000 -0.00000 -0.00000 2.26422 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79283 -0.00000 0.00000 -0.00000 -0.00000 1.79283 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87152 0.00000 -0.00000 0.00001 0.00001 1.87153 A10 1.90137 0.00000 -0.00000 0.00001 0.00001 1.90138 A11 1.92973 -0.00000 -0.00000 -0.00001 -0.00001 1.92972 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91034 A14 1.92878 -0.00000 0.00000 -0.00001 -0.00001 1.92877 A15 1.94020 -0.00000 0.00000 -0.00000 -0.00000 1.94020 A16 1.94824 0.00000 -0.00000 0.00001 0.00001 1.94825 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88245 -0.00000 0.00000 -0.00001 -0.00001 1.88244 A21 1.92791 0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89287 0.00000 -0.00000 0.00001 0.00001 1.89288 A25 1.95316 -0.00000 0.00000 -0.00001 -0.00001 1.95316 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13293 -0.00000 0.00000 -0.00001 -0.00001 2.13292 A28 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A29 2.03530 0.00000 -0.00000 0.00001 0.00001 2.03530 A30 1.91627 -0.00000 0.00000 -0.00001 -0.00001 1.91627 A31 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91901 0.00000 -0.00000 0.00001 0.00001 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98869 0.00000 0.00000 0.00000 0.00000 1.98869 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 A41 2.16009 -0.00000 -0.00000 -0.00001 -0.00001 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06223 -0.00000 0.00000 -0.00001 -0.00001 2.06222 A44 2.09361 0.00000 -0.00000 0.00001 0.00001 2.09362 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11501 -0.00000 0.00000 -0.00001 -0.00001 2.11500 A50 2.12578 0.00000 -0.00000 0.00001 0.00001 2.12579 A51 2.06734 -0.00000 0.00000 -0.00000 -0.00000 2.06734 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13938 0.00000 0.00000 0.00001 0.00001 2.13939 A56 2.21816 -0.00000 0.00000 -0.00001 -0.00001 2.21815 A57 1.92143 -0.00000 -0.00000 -0.00001 -0.00001 1.92142 A58 2.11028 0.00000 0.00000 0.00001 0.00001 2.11029 A59 2.25144 0.00000 -0.00000 -0.00000 -0.00000 2.25144 A60 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 -0.00000 2.00154 A67 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08795 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10336 -0.00000 0.00000 -0.00001 -0.00001 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 A85 3.14141 0.00000 0.00003 0.00002 0.00006 3.14147 D1 0.00631 -0.00000 -0.00000 -0.00001 -0.00001 0.00629 D2 -3.13650 -0.00000 0.00000 -0.00001 -0.00001 -3.13651 D3 -0.00636 0.00000 0.00000 0.00002 0.00002 -0.00634 D4 3.12617 0.00000 -0.00000 0.00000 0.00000 3.12617 D5 -2.89375 0.00000 -0.00000 0.00007 0.00007 -2.89369 D6 -0.81489 0.00000 -0.00000 0.00008 0.00008 -0.81481 D7 1.30793 -0.00000 -0.00000 0.00007 0.00007 1.30799 D8 3.02894 -0.00000 -0.00001 -0.00002 -0.00003 3.02890 D9 0.01450 -0.00000 -0.00000 -0.00002 -0.00003 0.01447 D10 -1.02072 -0.00000 -0.00000 -0.00005 -0.00005 -1.02077 D11 1.05563 -0.00000 -0.00000 -0.00004 -0.00004 1.05559 D12 3.12578 -0.00000 -0.00000 -0.00004 -0.00004 3.12574 D13 1.96490 -0.00000 -0.00001 -0.00005 -0.00006 1.96484 D14 -2.24193 -0.00000 -0.00001 -0.00004 -0.00005 -2.24198 D15 -0.17178 -0.00000 -0.00001 -0.00004 -0.00005 -0.17183 D16 -0.02039 0.00000 0.00001 0.00002 0.00003 -0.02036 D17 3.12768 0.00000 0.00000 0.00000 0.00001 3.12769 D18 -3.01894 0.00000 0.00001 0.00002 0.00003 -3.01891 D19 0.12913 0.00000 0.00001 0.00000 0.00001 0.12914 D20 -0.00431 0.00000 0.00000 0.00000 0.00001 -0.00430 D21 3.13855 0.00000 -0.00000 0.00001 0.00000 3.13855 D22 -0.00082 0.00000 -0.00000 0.00001 0.00001 -0.00081 D23 -3.13462 -0.00000 0.00000 -0.00000 -0.00000 -3.13462 D24 -0.00436 0.00000 0.00000 0.00002 0.00002 -0.00433 D25 3.13192 0.00000 0.00000 0.00000 0.00001 3.13192 D26 0.01635 -0.00000 -0.00000 -0.00001 -0.00001 0.01634 D27 -3.13209 0.00000 -0.00000 0.00001 0.00001 -3.13208 D28 -0.00734 -0.00000 0.00000 -0.00001 -0.00001 -0.00735 D29 3.13968 0.00000 0.00000 0.00001 0.00001 3.13969 D30 -0.92130 0.00000 0.00000 0.00004 0.00004 -0.92126 D31 1.23026 0.00000 0.00000 0.00004 0.00005 1.23031 D32 -3.00309 0.00000 0.00000 0.00004 0.00004 -3.00304 D33 -2.98731 -0.00000 0.00001 0.00002 0.00003 -2.98728 D34 -0.83575 -0.00000 0.00000 0.00003 0.00003 -0.83571 D35 1.21409 -0.00000 0.00000 0.00002 0.00003 1.21412 D36 1.17262 0.00000 0.00000 0.00003 0.00004 1.17266 D37 -2.95900 0.00000 0.00000 0.00004 0.00004 -2.95896 D38 -0.90916 0.00000 0.00000 0.00004 0.00004 -0.90912 D39 1.29171 -0.00000 0.00000 -0.00004 -0.00004 1.29167 D40 -0.78875 -0.00000 0.00000 -0.00004 -0.00004 -0.78879 D41 -2.89949 -0.00000 0.00000 -0.00004 -0.00004 -2.89953 D42 -2.94393 0.00000 -0.00000 -0.00002 -0.00002 -2.94395 D43 1.25880 -0.00000 0.00000 -0.00003 -0.00002 1.25877 D44 -0.85194 0.00000 0.00000 -0.00003 -0.00003 -0.85196 D45 -0.83169 0.00000 0.00000 -0.00003 -0.00002 -0.83171 D46 -2.91215 0.00000 0.00000 -0.00003 -0.00003 -2.91217 D47 1.26031 0.00000 0.00000 -0.00003 -0.00003 1.26028 D48 -3.03991 0.00000 0.00000 -0.00001 -0.00001 -3.03992 D49 0.10383 -0.00000 0.00000 -0.00003 -0.00003 0.10381 D50 1.18539 0.00000 0.00000 -0.00002 -0.00001 1.18537 D51 -1.95405 -0.00000 0.00000 -0.00003 -0.00003 -1.95409 D52 -0.93335 0.00000 -0.00000 -0.00001 -0.00001 -0.93336 D53 2.21040 0.00000 -0.00000 -0.00003 -0.00003 2.21037 D54 1.10770 0.00000 0.00000 0.00003 0.00003 1.10773 D55 -0.99309 0.00000 0.00000 0.00003 0.00003 -0.99305 D56 -3.08628 0.00000 0.00000 0.00003 0.00003 -3.08625 D57 -1.05970 -0.00000 0.00000 0.00002 0.00002 -1.05968 D58 3.12270 -0.00000 0.00000 0.00002 0.00002 3.12272 D59 1.02950 -0.00000 0.00000 0.00002 0.00002 1.02952 D60 -3.12676 0.00000 0.00000 0.00003 0.00003 -3.12673 D61 1.05564 0.00000 0.00000 0.00003 0.00003 1.05567 D62 -1.03755 0.00000 0.00000 0.00003 0.00003 -1.03752 D63 1.86210 0.00000 -0.00000 0.00004 0.00003 1.86213 D64 -1.28085 0.00000 0.00000 0.00003 0.00004 -1.28081 D65 -2.25835 -0.00000 -0.00000 0.00004 0.00004 -2.25831 D66 0.88189 -0.00000 0.00000 0.00004 0.00004 0.88193 D67 -0.17283 0.00000 -0.00000 0.00003 0.00003 -0.17280 D68 2.96741 0.00000 0.00000 0.00003 0.00003 2.96745 D69 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14115 0.00000 -0.00000 -0.00000 -0.00001 3.14115 D71 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13556 D72 -0.00250 0.00000 -0.00000 0.00001 0.00001 -0.00249 D73 3.13967 0.00000 0.00000 0.00001 0.00001 3.13968 D74 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D75 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D76 -3.13246 -0.00000 0.00000 -0.00002 -0.00002 -3.13248 D77 3.13625 -0.00000 -0.00000 -0.00001 -0.00001 3.13624 D78 -0.00353 -0.00000 -0.00000 -0.00001 -0.00001 -0.00354 D79 0.00305 -0.00000 -0.00000 -0.00001 -0.00001 0.00305 D80 -3.13673 -0.00000 0.00000 -0.00001 -0.00001 -3.13673 D81 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00153 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13394 0.00000 -0.00000 0.00001 0.00001 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00551 -0.00000 0.00000 -0.00002 -0.00002 0.00549 D86 -3.12608 -0.00000 0.00000 -0.00001 -0.00000 -3.12608 D87 3.13864 -0.00000 -0.00000 -0.00000 -0.00001 3.13863 D88 0.00705 0.00000 0.00000 0.00001 0.00001 0.00706 D89 -2.95434 -0.00000 0.00002 -0.00002 0.00000 -2.95433 D90 0.18742 -0.00000 0.00002 -0.00002 -0.00000 0.18742 D91 0.19603 -0.00000 0.00003 -0.00004 -0.00001 0.19602 D92 -2.94540 -0.00000 0.00003 -0.00004 -0.00001 -2.94542 D93 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 -0.00166 0.00000 -0.00000 0.00001 0.00001 -0.00165 D100 3.14044 0.00000 -0.00000 0.00001 0.00001 3.14045 D101 -3.13306 -0.00000 0.00000 -0.00000 0.00000 -3.13306 D102 0.02214 -0.00000 0.00000 0.00000 0.00000 0.02214 D103 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00838 D104 -3.11961 0.00000 0.00000 0.00000 0.00000 -3.11961 D105 3.13473 0.00000 -0.00000 0.00000 0.00000 3.13473 D106 -0.00423 -0.00000 -0.00000 -0.00000 -0.00000 -0.00423 D107 -0.00671 0.00000 -0.00000 0.00000 -0.00000 -0.00671 D108 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13751 D109 -0.00447 0.00000 -0.00000 0.00000 0.00000 -0.00447 D110 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D111 3.12369 0.00000 -0.00000 -0.00000 -0.00000 3.12369 D112 -0.01114 -0.00000 -0.00000 -0.00000 -0.00000 -0.01114 D113 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 0.00010 0.00000 0.00000 0.00000 0.00001 0.00010 D117 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13952 D119 3.13369 -0.00000 -0.00000 -0.00000 -0.00000 3.13369 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14115 0.00000 0.00000 0.00000 0.00001 3.14115 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-8.650086D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752673 -1.558053 2.612268 2 9 0 -3.552847 -0.913395 1.744696 3 9 0 -6.942226 -0.983905 -1.480376 4 8 0 -0.784717 0.299804 -1.228657 5 7 0 -2.195152 2.003870 0.780008 6 7 0 1.567073 -1.040570 0.239601 7 7 0 -1.987772 2.740451 -0.330850 8 7 0 -3.818741 3.468538 0.763983 9 7 0 8.690428 0.793306 -1.726017 10 6 0 -1.505640 -0.182722 -0.121240 11 6 0 -0.868705 -1.542298 0.286411 12 6 0 -1.380693 0.832226 1.040504 13 6 0 -2.976770 -0.398543 -0.489474 14 6 0 -0.781407 -2.492665 -0.910387 15 6 0 0.496278 -1.355188 0.897838 16 6 0 -3.934142 -0.758513 0.456849 17 6 0 -3.422929 -0.244238 -1.802645 18 6 0 2.665690 -0.935687 1.068885 19 6 0 -5.270533 -0.961055 0.160254 20 6 0 -4.755700 -0.438845 -2.154057 21 6 0 -3.296058 2.440660 1.410790 22 6 0 2.411272 -1.178267 2.391228 23 6 0 -5.654858 -0.793900 -1.161641 24 6 0 3.970076 -0.574367 0.482549 25 6 0 -2.985021 3.607708 -0.295492 26 6 0 5.154819 -0.668273 1.224615 27 6 0 4.028539 -0.127513 -0.843631 28 6 0 6.371197 -0.315377 0.662245 29 6 0 5.240721 0.226368 -1.416915 30 6 0 6.415569 0.134346 -0.662860 31 6 0 7.675705 0.499386 -1.252029 32 1 0 -1.522891 -1.974219 1.051191 33 1 0 -0.335112 1.139848 1.120142 34 1 0 -1.708706 0.407067 1.988995 35 1 0 -0.118727 -2.072800 -1.667758 36 1 0 -1.769878 -2.649158 -1.348263 37 1 0 -0.384327 -3.458530 -0.591045 38 1 0 -1.020751 1.236754 -1.346089 39 1 0 -2.697530 0.027018 -2.560630 40 1 0 -5.980184 -1.235940 0.930288 41 1 0 -5.099444 -0.320045 -3.174361 42 1 0 -3.663219 1.988390 2.321608 43 1 0 3.089889 -1.147220 3.230633 44 1 0 -3.107309 4.364402 -1.056932 45 1 0 5.132993 -1.031430 2.246394 46 1 0 3.110473 -0.059955 -1.415331 47 1 0 7.286480 -0.391149 1.238302 48 1 0 5.283711 0.574494 -2.442819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439118 0.000000 3 F 8.734464 4.679097 0.000000 4 O 4.535186 4.239720 6.294933 0.000000 5 N 4.973344 3.359225 6.047383 2.987960 0.000000 6 N 2.561364 5.338078 8.681573 3.079497 4.869805 7 N 5.886351 4.484188 6.303875 2.865337 1.348912 8 N 7.041350 4.498204 5.883668 4.818381 2.186676 9 N 9.346527 12.839644 15.735269 9.501015 11.235723 10 C 3.803102 2.864727 5.660884 1.406746 2.463506 11 C 2.835264 3.118772 6.349882 2.386593 3.818169 12 C 3.568632 2.874253 6.370543 2.405775 1.450500 13 C 4.987385 2.363991 4.129089 2.416439 2.827384 14 C 3.954238 4.150233 6.368432 2.810549 5.007488 15 C 1.745327 4.160260 7.818254 2.983610 4.305921 16 C 5.220281 1.352008 3.584998 3.725566 3.280134 17 C 6.217172 3.612240 3.610598 2.754198 3.637516 18 C 2.535548 6.255192 9.940478 4.325557 5.687902 19 C 6.530528 2.337343 2.342380 4.862240 4.316578 20 C 7.369713 4.107594 2.351985 4.143751 4.596956 21 C 5.815968 3.380402 5.777631 4.225729 1.341889 22 C 1.715823 6.004905 10.124970 5.050010 5.825905 23 C 7.475479 3.588806 1.339780 4.991889 4.854594 24 C 3.981837 7.635597 11.095005 5.128398 6.689233 25 C 7.007890 4.992511 6.176272 4.080976 2.086358 26 C 4.700657 8.726627 12.399802 6.498754 7.833269 27 C 4.972020 8.049501 11.022547 4.847503 6.775938 28 C 6.075743 10.000799 13.501296 7.427050 8.875535 29 C 6.289758 9.413909 12.243079 6.028826 7.954759 30 C 6.757149 10.308414 13.429426 7.224376 8.928690 31 C 8.191106 11.707122 14.694768 8.462808 10.189528 32 H 2.790761 2.393119 6.062899 3.303602 4.043596 33 H 3.269310 3.867777 7.411274 2.534695 2.078936 34 H 3.210694 2.281262 6.431257 3.349410 2.061082 35 H 4.398060 4.978177 6.912376 2.503118 5.188675 36 H 4.820745 3.969666 5.435412 3.111466 5.134303 37 H 3.894329 4.687528 7.065460 3.833005 5.915800 38 H 5.159900 4.537356 6.325601 0.973333 2.547150 39 H 6.416792 4.489073 4.495148 2.346788 3.914102 40 H 6.947243 2.580555 2.607747 5.832018 4.984519 41 H 8.322561 5.190486 2.589622 4.773557 5.428861 42 H 5.671141 2.960636 5.834509 4.872523 2.128847 43 H 2.452292 6.810920 11.084385 6.082081 6.623186 44 H 7.964796 5.991892 6.594716 4.684537 3.127058 45 H 4.427007 8.701118 12.637325 6.990526 8.066290 46 H 4.901538 7.423878 10.095279 3.916220 6.101520 47 H 6.777911 10.863710 14.498229 8.468030 9.790174 48 H 7.115615 9.891100 12.362380 6.194794 8.268200 6 7 8 9 10 6 N 0.000000 7 N 5.220963 0.000000 8 N 7.043723 2.254156 0.000000 9 N 7.613734 10.943574 13.032125 0.000000 10 C 3.210557 2.970072 4.412002 10.367629 0.000000 11 C 2.487355 4.469370 5.834319 10.044000 1.555736 12 C 3.583035 2.427031 3.601484 10.444263 1.547702 13 C 4.646532 3.294929 4.151432 11.792924 1.531796 14 C 2.991056 5.401544 6.896728 10.058754 2.546194 15 C 1.295709 4.945143 6.473457 8.868187 2.533944 16 C 5.512724 4.080634 4.239766 12.905534 2.561903 17 C 5.450233 3.624117 4.530889 12.157952 2.550864 18 C 1.380460 6.093272 7.844617 6.862825 4.402652 19 C 6.838529 4.971805 4.700371 14.196627 3.854797 20 C 6.787425 4.592758 4.965934 13.509248 3.841984 21 C 6.094317 2.198818 1.322154 12.499167 3.526308 22 C 2.315411 6.489811 7.940641 7.763157 4.758761 23 C 7.360749 5.160365 5.024712 14.443856 4.321109 24 C 2.459836 6.866265 8.780089 5.387951 5.522809 25 C 6.527969 1.322078 1.355340 12.094766 4.072627 26 C 3.739087 8.065698 9.891925 4.831457 6.812400 27 C 2.840049 6.684622 8.780423 4.833189 5.581401 28 C 4.876899 8.955260 10.870290 3.508818 7.916818 29 C 4.224318 7.729894 9.866197 3.509621 6.881825 30 C 5.069790 8.804439 10.857892 2.596058 7.946032 31 C 6.473933 9.962617 12.041697 1.157893 9.275832 32 H 3.328402 4.935004 5.914138 10.940017 2.141110 33 H 3.024547 2.720036 4.205392 9.470009 2.158786 34 H 3.985820 3.302157 3.914781 11.049547 2.200495 35 H 2.746897 5.333670 7.092948 9.263864 2.808495 36 H 4.030398 5.489124 6.788640 11.018678 2.767438 37 H 3.216281 6.408283 7.849559 10.085507 3.494135 38 H 3.794397 2.055953 4.154758 9.728720 1.936565 39 H 5.212281 3.583070 4.914695 11.444185 2.723089 40 H 7.581314 5.774211 5.179924 15.046616 4.715562 41 H 7.524410 5.209097 5.612853 13.910349 4.717609 42 H 6.392598 3.226182 2.154349 13.054657 3.916169 43 H 3.358066 7.319890 8.667108 7.726581 5.769245 44 H 7.262546 2.101850 2.150451 12.344513 4.910926 45 H 4.091831 8.460175 10.128218 5.636050 7.099115 46 H 2.466270 5.916965 8.075499 5.653360 4.795648 47 H 5.842154 9.913673 11.766397 3.487290 8.899054 48 H 4.859754 7.875675 10.075402 3.488180 7.215150 11 12 13 14 15 11 C 0.000000 12 C 2.543454 0.000000 13 C 2.520737 2.530432 0.000000 14 C 1.530733 3.901284 3.063027 0.000000 15 C 1.507326 2.885855 3.860294 2.489179 0.000000 16 C 3.168639 3.064508 1.393437 3.849201 4.492117 17 C 3.545868 3.662376 1.395453 3.581786 4.887433 18 C 3.670448 4.415828 5.878295 4.268978 2.216210 19 C 4.441830 4.372819 2.449472 4.862545 5.827133 20 C 4.720406 4.817833 2.436608 4.643264 6.143047 21 C 4.797941 2.528398 3.431329 6.004084 5.390120 22 C 3.914207 4.499504 6.159335 4.777186 2.434896 23 C 5.056107 5.075649 2.789314 5.167151 6.510989 24 C 4.938538 5.560625 7.016724 5.310060 3.584609 25 C 5.598212 3.473047 4.010953 6.515256 6.178496 26 C 6.158488 6.708078 8.314661 6.566995 4.720237 27 C 5.221265 5.807828 7.019490 5.360409 4.125139 28 C 7.352739 7.845501 9.419016 7.640256 5.970878 29 C 6.584420 7.088660 8.293240 6.626896 5.510820 30 C 7.534778 8.010629 9.409041 7.665437 6.300197 31 C 8.918644 9.347986 10.717416 8.977296 7.720463 32 H 1.095173 2.810066 2.640107 2.160178 2.117489 33 H 2.858975 1.092801 3.454832 4.185377 2.639286 34 H 2.721106 1.089949 2.898241 4.204134 3.026239 35 H 2.159323 4.167304 3.515665 1.090433 2.734133 36 H 2.170117 4.240013 2.694323 1.092382 3.443078 37 H 2.162520 4.697370 4.011808 1.092038 2.723286 38 H 3.226655 2.447249 2.689609 3.762404 3.748966 39 H 3.730013 3.917982 2.132783 3.569822 4.906312 40 H 5.160975 5.044282 3.425997 5.656388 6.477642 41 H 5.600893 5.737763 3.423526 5.337724 6.997602 42 H 4.941366 2.861444 3.751111 6.231411 5.523409 43 H 4.949241 5.357329 7.155701 5.826251 3.494567 44 H 6.457943 4.456086 4.798405 7.242283 7.037093 45 H 6.334263 6.881532 8.582177 6.861530 4.839684 46 H 4.574617 5.195930 6.166553 4.617334 3.723223 47 H 8.290855 8.755322 10.407668 8.609532 6.866741 48 H 7.055617 7.524245 8.543881 6.967172 6.148429 16 17 18 19 20 16 C 0.000000 17 C 2.373000 0.000000 18 C 6.630517 6.767205 0.000000 19 C 1.383811 2.789344 7.988109 0.000000 20 C 2.755717 1.391992 8.106247 2.427713 0.000000 21 C 3.398804 4.189384 6.859961 4.127233 4.809391 22 C 6.646977 7.245611 1.368270 8.002159 8.518912 23 C 2.362546 2.386320 8.615502 1.386742 1.385438 24 C 7.906405 7.745168 1.475048 9.254310 9.116427 25 C 4.531086 4.159419 7.377974 5.128827 4.792094 26 C 9.121777 9.106145 2.508291 10.483632 10.473130 27 C 8.092818 7.513835 2.483590 9.390172 8.886901 28 C 10.316907 10.099785 3.779011 11.670423 11.478443 29 C 9.415896 8.684993 3.763025 10.695041 10.045613 30 C 10.448323 9.911532 4.266791 11.766154 11.284922 31 C 11.802166 11.137138 5.704939 13.104675 12.499351 32 H 2.765016 3.840229 4.315446 3.983101 4.804378 33 H 4.122712 4.471353 3.649011 5.449180 5.723133 34 H 2.942553 4.211804 4.667433 4.231154 5.211969 35 H 4.560559 3.778834 4.066352 5.578415 4.940427 36 H 3.393671 2.953419 5.334121 4.168921 3.801306 37 H 4.581415 4.586148 4.292168 5.538668 5.538087 38 H 3.964785 2.858713 4.913394 5.015982 4.172564 39 H 3.354317 1.083662 6.547083 3.872963 2.149045 40 H 2.153687 3.871944 8.652196 1.082645 3.412903 41 H 3.838732 2.167499 8.870257 3.399973 1.083186 42 H 3.331096 4.695937 7.083405 3.994262 5.207356 43 H 7.561877 8.280463 2.213107 8.908341 9.542010 44 H 5.405502 4.679238 8.120194 5.875506 5.195388 45 H 9.246074 9.498325 2.735558 10.610857 10.839805 46 H 7.322543 6.547466 2.671342 8.575296 7.909864 47 H 11.253799 11.133750 4.655849 12.616083 12.510975 48 H 9.754681 8.768451 4.633222 10.978432 10.094554 21 22 23 24 25 21 C 0.000000 22 C 6.828727 0.000000 23 C 4.758542 8.822305 0.000000 24 C 7.921410 2.537246 9.766827 0.000000 25 C 2.090489 7.697012 5.220383 8.152820 0.000000 26 C 9.006523 3.024587 11.070642 1.401105 9.319428 27 C 8.082553 3.766158 9.711508 1.400661 7.965072 28 C 10.080272 4.406242 12.172984 2.421724 10.190519 29 C 9.261512 4.947801 10.946221 2.421504 8.964033 30 C 10.194842 5.204305 12.116337 2.791893 10.028474 31 C 11.455948 6.618315 13.393457 4.230058 11.145749 32 H 4.771226 4.231652 4.833522 5.696984 5.925310 33 H 3.247121 3.812078 6.102919 4.677574 3.887978 34 H 2.643768 4.432752 5.190467 5.956607 4.134243 35 H 6.320144 4.865845 5.704427 4.856690 6.508989 36 H 5.987307 5.799080 4.309279 6.372103 6.460130 37 H 6.876479 4.680697 5.933324 5.332150 7.535428 38 H 3.771843 5.619487 5.062857 5.615375 3.253235 39 H 4.685732 7.216194 3.372961 7.353882 4.246745 40 H 4.577423 8.517876 2.162731 9.982276 5.825330 41 H 5.647770 9.387395 2.141043 9.782324 5.309041 42 H 1.081177 6.850693 4.882703 8.259362 3.151406 43 H 7.547518 1.079854 9.792217 2.941913 8.482183 44 H 3.134655 8.547849 5.754046 8.766460 1.080431 45 H 9.154373 2.729524 11.315867 2.161580 9.689424 46 H 7.435300 4.028572 8.799662 2.146040 7.201447 47 H 10.956232 5.071138 13.168150 3.406357 11.128662 48 H 9.588813 5.889914 11.098028 3.406362 9.065502 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385775 2.791236 0.000000 29 C 2.790240 1.386821 2.427832 0.000000 30 C 2.407540 2.408144 1.400043 1.399047 0.000000 31 C 3.721835 3.723118 2.455610 2.455784 1.438165 32 H 6.806422 6.149720 8.075870 7.528651 8.390659 33 H 5.780965 4.950158 6.877640 6.193627 7.054205 34 H 6.989178 6.420711 8.219917 7.741280 8.550471 35 H 6.176471 4.654368 7.115937 5.837189 6.969816 36 H 7.648204 6.343105 8.704354 7.577721 8.672900 37 H 6.462529 5.534696 7.555611 6.775079 7.691065 38 H 6.955236 5.254429 7.815587 6.342864 7.548573 39 H 8.744763 6.943484 9.630471 8.022696 9.309222 40 H 11.153348 10.224967 12.388540 11.556662 12.572609 41 H 11.163429 9.422816 12.095254 10.502676 11.794474 42 H 9.274645 8.582478 10.428343 9.816385 10.673635 43 H 2.918464 4.303544 4.249184 5.302124 5.278432 44 H 9.939619 8.434639 10.709714 9.324297 10.427553 45 H 1.084616 3.403694 2.134341 3.874725 3.386413 46 H 3.393923 1.083629 3.874775 2.149405 3.395235 47 H 2.149643 3.875323 1.084125 3.408318 2.156166 48 H 3.874423 2.150738 3.408213 1.084214 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379175 3.333615 0.000000 34 H 9.928743 2.566034 1.782873 0.000000 35 H 8.218403 3.061712 4.259145 4.695702 0.000000 36 H 9.956989 2.504780 4.744275 4.525654 1.777798 37 H 9.003672 2.489266 4.906696 4.832538 1.774852 38 H 8.728168 4.038495 2.561598 3.504918 3.445325 39 H 10.466116 4.293014 4.513036 4.671327 3.443353 40 H 13.937618 4.519639 6.127582 4.697431 6.465823 41 H 12.944932 5.777829 6.578214 6.219811 5.490860 42 H 11.981620 4.679448 3.638659 2.536007 6.706096 43 H 6.620821 5.168330 4.627686 5.194611 5.928419 44 H 11.456431 6.865324 4.777287 5.185968 7.123363 45 H 4.587782 6.827748 5.990247 6.996025 6.632164 46 H 4.602269 5.587145 4.442995 5.918786 3.813528 47 H 2.673256 8.952438 7.774739 9.061681 8.130820 48 H 2.673062 8.064359 6.677237 8.280273 6.065907 36 37 38 39 40 36 H 0.000000 37 H 1.774320 0.000000 38 H 3.957462 4.798001 0.000000 39 H 3.080956 4.623766 2.397949 0.000000 40 H 4.991559 6.210312 5.991000 4.955541 0.000000 41 H 4.454819 6.225426 4.733069 2.503260 4.296825 42 H 6.209633 6.993112 4.582531 5.349372 4.207185 43 H 6.843934 5.658405 6.597505 8.271141 9.357654 44 H 7.145881 8.296381 3.770878 4.608897 6.600476 45 H 7.949102 6.662033 7.477910 9.249047 11.192706 46 H 5.525060 4.944024 4.330503 5.920487 9.461761 47 H 9.685378 8.461478 8.850945 10.690519 13.297102 48 H 7.832184 7.198681 6.433323 8.000864 11.896675 41 42 43 44 45 41 H 0.000000 42 H 6.131663 0.000000 43 H 10.429446 7.500856 0.000000 44 H 5.513271 4.167613 9.336297 0.000000 45 H 11.601440 9.300447 2.270772 10.388914 0.000000 46 H 8.400272 8.002707 4.771535 7.639646 4.294482 47 H 13.148679 11.257516 4.706634 11.658225 2.462461 48 H 10.447261 10.234570 6.321804 9.310924 4.958873 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486207 4.300489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893661 0.0618302 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2963431227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000002 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41381388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2527 2090. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3358 2816. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 -0.000001643 -0.000003703 -0.000005893 2 9 0.000000273 -0.000002262 -0.000001062 3 9 -0.000001041 0.000000926 -0.000000038 4 8 0.000000931 0.000000943 -0.000001075 5 7 0.000000351 0.000000148 0.000004596 6 7 0.000003063 0.000001062 -0.000000788 7 7 0.000001611 -0.000001297 0.000002026 8 7 0.000000440 -0.000000527 0.000001989 9 7 -0.000000714 0.000002226 -0.000000189 10 6 0.000001042 -0.000002276 0.000002800 11 6 -0.000000830 0.000001862 -0.000001697 12 6 -0.000000759 -0.000000735 0.000001805 13 6 -0.000001677 0.000000666 -0.000005277 14 6 0.000000143 -0.000000593 -0.000003719 15 6 0.000000609 -0.000001680 0.000003412 16 6 -0.000001624 -0.000001868 0.000003183 17 6 0.000000915 0.000001958 0.000001086 18 6 -0.000004111 -0.000001952 -0.000004601 19 6 0.000000803 -0.000000554 -0.000000027 20 6 -0.000003009 0.000001601 0.000000724 21 6 0.000002347 -0.000005273 0.000002963 22 6 0.000002707 -0.000002648 0.000000908 23 6 0.000002433 0.000001975 -0.000001809 24 6 0.000000505 -0.000000219 -0.000001357 25 6 -0.000004048 0.000002126 0.000008392 26 6 0.000002670 -0.000000208 -0.000001449 27 6 -0.000001006 0.000001398 -0.000002421 28 6 -0.000002292 -0.000001554 0.000000920 29 6 0.000000561 0.000001526 0.000001423 30 6 0.000000952 0.000001704 -0.000002992 31 6 -0.000000675 0.000002941 0.000000183 32 1 0.000000509 -0.000001250 -0.000001844 33 1 -0.000000034 -0.000001551 0.000001386 34 1 0.000000330 -0.000002569 0.000000781 35 1 0.000000127 0.000002381 -0.000002257 36 1 0.000000158 0.000001830 -0.000002714 37 1 -0.000000108 0.000000995 -0.000004102 38 1 -0.000000332 0.000002132 0.000001954 39 1 0.000000092 0.000002943 0.000001145 40 1 0.000000284 -0.000001732 -0.000000177 41 1 -0.000000306 0.000003563 0.000000336 42 1 -0.000000530 -0.000002021 0.000003211 43 1 0.000000671 -0.000003528 -0.000001862 44 1 -0.000000309 0.000000968 0.000005708 45 1 0.000000448 -0.000002254 -0.000001726 46 1 0.000000381 0.000001950 -0.000000288 47 1 0.000000511 -0.000001017 -0.000001041 48 1 -0.000000821 0.000003449 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008392 RMS 0.000002166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003449 RMS 0.000000667 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= -1.07D-09 DEPred=-8.65D-10 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.85D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00203 0.00296 0.00437 0.00524 0.00753 Eigenvalues --- 0.00890 0.00994 0.01313 0.01401 0.01523 Eigenvalues --- 0.01647 0.01797 0.01800 0.02039 0.02087 Eigenvalues --- 0.02097 0.02148 0.02152 0.02182 0.02184 Eigenvalues --- 0.02186 0.02196 0.02204 0.02209 0.02214 Eigenvalues --- 0.02236 0.02254 0.02273 0.02281 0.02294 Eigenvalues --- 0.02412 0.02498 0.02527 0.02661 0.02800 Eigenvalues --- 0.03989 0.04875 0.05058 0.05245 0.05584 Eigenvalues --- 0.05642 0.05723 0.05827 0.06763 0.07121 Eigenvalues --- 0.07525 0.08008 0.08436 0.09255 0.12478 Eigenvalues --- 0.14720 0.15354 0.15864 0.15957 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16064 0.16160 0.16216 0.17032 Eigenvalues --- 0.17407 0.19304 0.20403 0.21816 0.22043 Eigenvalues --- 0.22538 0.22732 0.23466 0.23925 0.24127 Eigenvalues --- 0.24255 0.24481 0.24802 0.24974 0.24986 Eigenvalues --- 0.25100 0.25226 0.25850 0.26007 0.27253 Eigenvalues --- 0.28457 0.28502 0.29329 0.30274 0.30881 Eigenvalues --- 0.31650 0.32832 0.33597 0.34058 0.34494 Eigenvalues --- 0.34524 0.34570 0.34623 0.34884 0.35206 Eigenvalues --- 0.35466 0.35479 0.35535 0.35562 0.35596 Eigenvalues --- 0.35634 0.35712 0.35904 0.36092 0.36306 Eigenvalues --- 0.37166 0.39737 0.39960 0.41896 0.42632 Eigenvalues --- 0.43045 0.43909 0.44501 0.45832 0.46397 Eigenvalues --- 0.46668 0.46897 0.47248 0.47489 0.47632 Eigenvalues --- 0.48076 0.48932 0.49425 0.51650 0.52320 Eigenvalues --- 0.52903 0.53586 0.54842 0.56672 0.61488 Eigenvalues --- 0.63430 0.66281 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.18303643D-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= 2.03482922D-03 Quartic linear search produced a step of 0.45289. Iteration 1 RMS(Cart)= 0.00014624 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 3.29819 -0.00000 -0.00001 -0.00001 -0.00002 3.29817 R2 3.24244 0.00000 0.00000 0.00001 0.00001 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65836 0.00000 0.00000 0.00000 0.00001 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54907 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00001 -0.00001 2.53580 R10 2.44854 0.00000 -0.00000 -0.00000 -0.00000 2.44853 R11 2.60869 -0.00000 -0.00000 -0.00001 -0.00001 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00001 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56122 -0.00000 -0.00000 -0.00001 -0.00001 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00001 -0.00001 2.93991 R17 2.92473 0.00000 -0.00000 0.00000 -0.00000 2.92473 R18 2.89467 0.00000 0.00000 0.00001 0.00001 2.89469 R19 2.89267 0.00000 0.00000 0.00000 0.00001 2.89267 R20 2.84843 0.00000 0.00000 0.00000 0.00000 2.84843 R21 2.06958 -0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05971 R24 2.63321 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63048 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00001 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62056 0.00000 0.00000 -0.00000 -0.00000 2.62056 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61810 -0.00000 -0.00000 -0.00000 -0.00000 2.61810 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64770 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64686 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61874 -0.00000 -0.00000 -0.00001 -0.00001 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64382 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00001 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26422 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79283 -0.00000 -0.00000 0.00000 -0.00000 1.79283 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00001 0.00001 1.90139 A11 1.92972 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91034 0.00000 0.00000 0.00000 0.00000 1.91034 A14 1.92877 0.00000 -0.00001 -0.00000 -0.00001 1.92876 A15 1.94020 -0.00000 -0.00000 -0.00000 -0.00001 1.94019 A16 1.94825 0.00000 0.00000 0.00000 0.00001 1.94826 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88244 -0.00000 -0.00000 -0.00000 -0.00001 1.88243 A21 1.92791 0.00000 0.00000 0.00001 0.00001 1.92792 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00001 1.89289 A25 1.95316 -0.00000 -0.00000 -0.00001 -0.00001 1.95314 A26 1.91169 0.00000 0.00000 -0.00000 0.00000 1.91169 A27 2.13292 -0.00000 -0.00000 -0.00001 -0.00001 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03530 0.00000 0.00000 0.00000 0.00001 2.03531 A30 1.91627 -0.00000 -0.00000 -0.00000 -0.00001 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00001 1.91903 A33 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A34 1.89936 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98869 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 -0.00000 -0.00000 -0.00001 2.11420 A38 2.18028 -0.00000 0.00000 0.00000 0.00000 2.18029 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07457 A40 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00001 2.16007 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06222 -0.00000 -0.00000 -0.00001 -0.00001 2.06221 A44 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 -0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00001 -0.00001 2.11499 A50 2.12579 0.00000 0.00000 0.00001 0.00001 2.12580 A51 2.06734 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A55 2.13939 0.00000 0.00000 0.00001 0.00001 2.13940 A56 2.21815 -0.00000 -0.00000 -0.00001 -0.00001 2.21814 A57 1.92142 -0.00000 -0.00000 -0.00000 -0.00001 1.92141 A58 2.11029 0.00000 0.00000 0.00000 0.00001 2.11029 A59 2.25144 0.00000 -0.00000 0.00000 0.00000 2.25144 A60 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00001 2.13394 A63 2.11858 -0.00000 -0.00000 0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09945 A71 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00001 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00001 -0.00001 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00001 2.09976 A82 2.09098 0.00000 0.00000 0.00000 0.00001 2.09099 A83 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A84 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 A85 3.14147 0.00000 0.00003 -0.00001 0.00001 3.14148 D1 0.00629 0.00000 -0.00001 0.00003 0.00002 0.00631 D2 -3.13651 0.00000 -0.00001 0.00003 0.00002 -3.13649 D3 -0.00634 -0.00000 0.00001 -0.00003 -0.00002 -0.00636 D4 3.12617 -0.00000 0.00000 0.00000 0.00000 3.12617 D5 -2.89369 0.00000 0.00003 0.00005 0.00008 -2.89361 D6 -0.81481 -0.00000 0.00004 0.00004 0.00008 -0.81473 D7 1.30799 0.00000 0.00003 0.00005 0.00008 1.30807 D8 3.02890 -0.00000 -0.00002 0.00004 0.00002 3.02892 D9 0.01447 0.00000 -0.00001 0.00001 0.00000 0.01447 D10 -1.02077 0.00000 -0.00002 -0.00001 -0.00003 -1.02080 D11 1.05559 0.00000 -0.00002 0.00000 -0.00002 1.05557 D12 3.12574 0.00000 -0.00002 0.00000 -0.00002 3.12572 D13 1.96484 -0.00000 -0.00003 0.00002 -0.00000 1.96484 D14 -2.24198 -0.00000 -0.00002 0.00003 0.00001 -2.24197 D15 -0.17183 -0.00000 -0.00002 0.00003 0.00001 -0.17182 D16 -0.02036 -0.00000 0.00001 0.00000 0.00001 -0.02035 D17 3.12769 0.00000 0.00000 -0.00001 -0.00000 3.12769 D18 -3.01891 0.00000 0.00001 -0.00002 -0.00001 -3.01892 D19 0.12914 0.00000 0.00001 -0.00003 -0.00003 0.12912 D20 -0.00430 -0.00000 0.00000 -0.00002 -0.00001 -0.00432 D21 3.13855 -0.00000 0.00000 -0.00002 -0.00002 3.13854 D22 -0.00081 -0.00000 0.00000 -0.00001 -0.00000 -0.00081 D23 -3.13462 0.00000 -0.00000 -0.00000 -0.00001 -3.13463 D24 -0.00433 -0.00000 0.00001 -0.00003 -0.00002 -0.00435 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13193 D26 0.01634 -0.00000 -0.00000 -0.00002 -0.00002 0.01631 D27 -3.13208 -0.00000 0.00000 -0.00001 -0.00000 -3.13208 D28 -0.00735 0.00000 -0.00000 0.00003 0.00002 -0.00733 D29 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92126 0.00000 0.00002 0.00002 0.00004 -0.92122 D31 1.23031 0.00000 0.00002 0.00002 0.00005 1.23035 D32 -3.00304 -0.00000 0.00002 0.00002 0.00004 -3.00300 D33 -2.98728 0.00000 0.00001 0.00002 0.00003 -2.98725 D34 -0.83571 0.00000 0.00001 0.00002 0.00003 -0.83568 D35 1.21412 0.00000 0.00001 0.00002 0.00003 1.21415 D36 1.17266 0.00000 0.00002 0.00003 0.00004 1.17270 D37 -2.95896 -0.00000 0.00002 0.00002 0.00004 -2.95892 D38 -0.90912 -0.00000 0.00002 0.00002 0.00004 -0.90908 D39 1.29167 0.00000 -0.00002 -0.00002 -0.00004 1.29163 D40 -0.78879 0.00000 -0.00002 -0.00003 -0.00005 -0.78884 D41 -2.89953 0.00000 -0.00002 -0.00003 -0.00004 -2.89957 D42 -2.94395 -0.00000 -0.00001 -0.00002 -0.00003 -2.94398 D43 1.25877 -0.00000 -0.00001 -0.00003 -0.00004 1.25873 D44 -0.85196 -0.00000 -0.00001 -0.00003 -0.00004 -0.85200 D45 -0.83171 -0.00000 -0.00001 -0.00003 -0.00004 -0.83175 D46 -2.91217 -0.00000 -0.00001 -0.00003 -0.00004 -2.91222 D47 1.26028 0.00000 -0.00001 -0.00003 -0.00004 1.26024 D48 -3.03992 -0.00000 -0.00000 -0.00002 -0.00003 -3.03995 D49 0.10381 -0.00000 -0.00001 -0.00003 -0.00005 0.10376 D50 1.18537 -0.00000 -0.00001 -0.00002 -0.00003 1.18534 D51 -1.95409 -0.00000 -0.00001 -0.00003 -0.00005 -1.95413 D52 -0.93336 0.00000 -0.00001 -0.00002 -0.00002 -0.93338 D53 2.21037 -0.00000 -0.00001 -0.00003 -0.00004 2.21033 D54 1.10773 0.00000 0.00001 0.00003 0.00005 1.10777 D55 -0.99305 0.00000 0.00001 0.00004 0.00005 -0.99300 D56 -3.08625 0.00000 0.00001 0.00004 0.00005 -3.08620 D57 -1.05968 -0.00000 0.00001 0.00003 0.00004 -1.05964 D58 3.12272 0.00000 0.00001 0.00004 0.00005 3.12277 D59 1.02952 0.00000 0.00001 0.00004 0.00005 1.02957 D60 -3.12673 0.00000 0.00001 0.00004 0.00005 -3.12668 D61 1.05567 0.00000 0.00002 0.00004 0.00006 1.05573 D62 -1.03752 0.00000 0.00001 0.00004 0.00005 -1.03747 D63 1.86213 0.00000 0.00002 0.00003 0.00004 1.86218 D64 -1.28081 0.00000 0.00002 0.00003 0.00005 -1.28076 D65 -2.25831 -0.00000 0.00002 0.00002 0.00004 -2.25827 D66 0.88193 -0.00000 0.00002 0.00003 0.00004 0.88197 D67 -0.17280 0.00000 0.00001 0.00002 0.00004 -0.17276 D68 2.96745 0.00000 0.00001 0.00003 0.00004 2.96749 D69 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13556 0.00000 0.00001 0.00001 0.00001 -3.13555 D72 -0.00249 0.00000 0.00001 0.00001 0.00001 -0.00248 D73 3.13968 0.00000 0.00000 0.00000 0.00001 3.13969 D74 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D76 -3.13248 -0.00000 -0.00001 -0.00001 -0.00001 -3.13249 D77 3.13624 -0.00000 -0.00000 -0.00000 -0.00001 3.13623 D78 -0.00354 -0.00000 -0.00000 -0.00000 -0.00001 -0.00355 D79 0.00305 -0.00000 -0.00000 -0.00000 -0.00001 0.00304 D80 -3.13673 -0.00000 -0.00000 -0.00000 -0.00001 -3.13674 D81 0.00153 -0.00000 0.00000 0.00000 0.00000 0.00153 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D83 3.13395 0.00000 0.00000 0.00000 0.00001 3.13396 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00001 0.00003 0.00002 0.00550 D86 -3.12608 0.00000 -0.00000 -0.00001 -0.00001 -3.12609 D87 3.13863 0.00000 -0.00000 0.00002 0.00002 3.13865 D88 0.00706 -0.00000 0.00001 -0.00001 -0.00000 0.00706 D89 -2.95433 -0.00000 0.00000 -0.00023 -0.00023 -2.95456 D90 0.18742 -0.00000 -0.00000 -0.00023 -0.00023 0.18719 D91 0.19602 -0.00000 -0.00001 -0.00022 -0.00023 0.19579 D92 -2.94542 -0.00000 -0.00001 -0.00022 -0.00023 -2.94565 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14015 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00165 0.00000 0.00000 0.00000 0.00001 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00001 3.14045 D101 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D102 0.02214 -0.00000 0.00000 -0.00002 -0.00002 0.02212 D103 0.00838 -0.00000 0.00000 -0.00001 -0.00001 0.00837 D104 -3.11961 -0.00000 0.00000 -0.00002 -0.00002 -3.11963 D105 3.13473 0.00000 0.00000 0.00000 0.00000 3.13473 D106 -0.00423 -0.00000 -0.00000 0.00000 0.00000 -0.00423 D107 -0.00671 0.00000 -0.00000 0.00001 0.00000 -0.00671 D108 3.13751 -0.00000 -0.00000 0.00000 0.00000 3.13751 D109 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13929 -0.00000 -0.00000 -0.00001 -0.00001 -3.13930 D111 3.12369 0.00000 -0.00000 0.00002 0.00002 3.12370 D112 -0.01114 0.00000 -0.00000 0.00001 0.00001 -0.01114 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13952 -0.00000 -0.00000 -0.00001 -0.00001 -3.13953 D119 3.13369 0.00000 -0.00000 0.00001 0.00001 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D122 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000872 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-5.865301D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752645 -1.558231 2.612196 2 9 0 -3.552783 -0.913473 1.744706 3 9 0 -6.942297 -0.983837 -1.480228 4 8 0 -0.784748 0.299748 -1.228730 5 7 0 -2.195067 2.003853 0.779977 6 7 0 1.567057 -1.040596 0.239572 7 7 0 -1.987644 2.740458 -0.330860 8 7 0 -3.818589 3.468593 0.763975 9 7 0 8.690400 0.793454 -1.725928 10 6 0 -1.505643 -0.182767 -0.121286 11 6 0 -0.868718 -1.542349 0.286344 12 6 0 -1.380656 0.832173 1.040460 13 6 0 -2.976795 -0.398562 -0.489477 14 6 0 -0.781422 -2.492690 -0.910479 15 6 0 0.496263 -1.355265 0.897784 16 6 0 -3.934130 -0.758550 0.456880 17 6 0 -3.423005 -0.244197 -1.802622 18 6 0 2.665662 -0.935734 1.068865 19 6 0 -5.270535 -0.961065 0.160331 20 6 0 -4.755796 -0.438773 -2.153985 21 6 0 -3.295953 2.440678 1.410764 22 6 0 2.411240 -1.178380 2.391198 23 6 0 -5.654911 -0.793855 -1.161542 24 6 0 3.970049 -0.574368 0.482552 25 6 0 -2.984852 3.607768 -0.295480 26 6 0 5.154756 -0.668034 1.224708 27 6 0 4.028552 -0.127714 -0.843695 28 6 0 6.371131 -0.315104 0.662362 29 6 0 5.240736 0.226199 -1.416953 30 6 0 6.415545 0.134417 -0.662812 31 6 0 7.675679 0.499505 -1.251957 32 1 0 -1.522908 -1.974285 1.051113 33 1 0 -0.335064 1.139754 1.120109 34 1 0 -1.708693 0.407014 1.988944 35 1 0 -0.118697 -2.072827 -1.667813 36 1 0 -1.769885 -2.649122 -1.348393 37 1 0 -0.384396 -3.458582 -0.591156 38 1 0 -1.020716 1.236722 -1.346113 39 1 0 -2.697628 0.027085 -2.560617 40 1 0 -5.980152 -1.235971 0.930390 41 1 0 -5.099583 -0.319926 -3.174268 42 1 0 -3.663155 1.988407 2.321564 43 1 0 3.089850 -1.147368 3.230609 44 1 0 -3.107103 4.364489 -1.056898 45 1 0 5.132904 -1.031019 2.246548 46 1 0 3.110518 -0.060338 -1.415467 47 1 0 7.286382 -0.390687 1.238497 48 1 0 5.283752 0.574169 -2.442911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439027 0.000000 3 F 8.734414 4.679098 0.000000 4 O 4.535237 4.239722 6.294939 0.000000 5 N 4.973377 3.359299 6.047397 2.987955 0.000000 6 N 2.561358 5.338010 8.681592 3.079516 4.869731 7 N 5.886382 4.484289 6.303967 2.865344 1.348914 8 N 7.041382 4.498332 5.883717 4.818365 2.186674 9 N 9.346534 12.839565 15.735322 9.501020 11.235570 10 C 3.803116 2.864724 5.660887 1.406748 2.463511 11 C 2.835253 3.118736 6.349888 2.386592 3.818171 12 C 3.568664 2.874261 6.370527 2.405786 1.450500 13 C 4.987377 2.363995 4.129085 2.416444 2.827404 14 C 3.954215 4.150226 6.368488 2.810517 5.007488 15 C 1.745318 4.160196 7.818252 2.983641 4.305904 16 C 5.220224 1.352008 3.584998 3.725571 3.280183 17 C 6.217182 3.612245 3.610598 2.754203 3.637496 18 C 2.535548 6.255103 9.940476 4.325585 5.687822 19 C 6.530463 2.337345 2.342379 4.862245 4.316619 20 C 7.369708 4.107600 2.351984 4.143759 4.596943 21 C 5.816000 3.380505 5.777626 4.225713 1.341885 22 C 1.715827 6.004806 10.124941 5.050057 5.825866 23 C 7.475436 3.588807 1.339782 4.991891 4.854605 24 C 3.981840 7.635511 11.095020 5.128417 6.689121 25 C 7.007924 4.992647 6.176393 4.080981 2.086363 26 C 4.700654 8.726504 12.399802 6.498743 7.833049 27 C 4.972034 8.049464 11.022597 4.847559 6.775937 28 C 6.075738 10.000679 13.501306 7.427037 8.875311 29 C 6.289769 9.413868 12.243141 6.028872 7.954730 30 C 6.757157 10.308336 13.429468 7.224391 8.928554 31 C 8.191114 11.707043 14.694817 8.462816 10.189379 32 H 2.790739 2.393070 6.062875 3.303602 4.043624 33 H 3.269335 3.867762 7.411270 2.534732 2.078935 34 H 3.210734 2.281230 6.431193 3.349418 2.061081 35 H 4.398014 4.978186 6.912496 2.503104 5.188671 36 H 4.820733 3.969693 5.435476 3.111374 5.134288 37 H 3.894311 4.687484 7.065471 3.832993 5.915804 38 H 5.159920 4.537386 6.325662 0.973334 2.547126 39 H 6.416822 4.489070 4.495156 2.346781 3.914045 40 H 6.947149 2.580550 2.607752 5.832020 4.984571 41 H 8.322568 5.190492 2.589623 4.773565 5.428832 42 H 5.671190 2.960718 5.834434 4.872512 2.128851 43 H 2.452299 6.810814 11.084345 6.082135 6.623152 44 H 7.964830 5.992037 6.594886 4.684547 3.127063 45 H 4.426998 8.700966 12.637308 6.990500 8.066005 46 H 4.901563 7.423889 10.095353 3.916329 6.101647 47 H 6.777900 10.863566 14.498228 8.468002 9.789890 48 H 7.115627 9.891085 12.362460 6.194855 8.268237 6 7 8 9 10 6 N 0.000000 7 N 5.220887 0.000000 8 N 7.043647 2.254153 0.000000 9 N 7.613734 10.943385 13.031915 0.000000 10 C 3.210541 2.970099 4.412011 10.367602 0.000000 11 C 2.487357 4.469382 5.834331 10.044001 1.555732 12 C 3.582973 2.427036 3.601482 10.444165 1.547702 13 C 4.646537 3.295000 4.151464 11.792928 1.531802 14 C 2.991078 5.401553 6.896744 10.058783 2.546187 15 C 1.295708 4.945129 6.473443 8.868187 2.533946 16 C 5.512697 4.080735 4.239858 12.905507 2.561904 17 C 5.450278 3.624157 4.530863 12.158009 2.550871 18 C 1.380455 6.093183 7.844525 6.862830 4.402637 19 C 6.838513 4.971912 4.700468 14.196620 3.854798 20 C 6.787472 4.592816 4.965920 13.509323 3.841991 21 C 6.094245 2.198816 1.322155 12.498993 3.526308 22 C 2.315410 6.489767 7.940591 7.763164 4.758760 23 C 7.360763 5.160451 5.024755 14.443893 4.321110 24 C 2.459833 6.866136 8.779956 5.387953 5.522787 25 C 6.527897 1.322082 1.355335 12.094546 4.072659 26 C 3.739101 8.065450 9.891657 4.831457 6.812349 27 C 2.840031 6.684611 8.780413 4.833189 5.581417 28 C 4.876907 8.955003 10.870009 3.508823 7.916766 29 C 4.224306 7.729850 9.866152 3.509619 6.881834 30 C 5.069792 8.804274 10.857715 2.596057 7.946011 31 C 6.473935 9.962435 12.041498 1.157892 9.275806 32 H 3.328402 4.935041 5.914180 10.940018 2.141111 33 H 3.024455 2.720035 4.205387 9.469891 2.158791 34 H 3.985776 3.302161 3.914777 11.049468 2.200487 35 H 2.746887 5.333678 7.092963 9.263862 2.808503 36 H 4.030406 5.489113 6.788647 11.018685 2.767403 37 H 3.216354 6.408296 7.849575 10.085605 3.494130 38 H 3.794356 2.055946 4.154735 9.728644 1.936570 39 H 5.212345 3.583056 4.914616 11.444265 2.723086 40 H 7.581277 5.774327 5.180055 15.046584 4.715558 41 H 7.524477 5.209135 5.612805 13.910461 4.717618 42 H 6.392547 3.226185 2.154343 13.054517 3.916167 43 H 3.358066 7.319850 8.667060 7.726591 5.769248 44 H 7.262475 2.101855 2.150447 12.344269 4.910965 45 H 4.091859 8.459863 10.127870 5.636049 7.099047 46 H 2.466239 5.917102 8.075634 5.653355 4.795711 47 H 5.842167 9.913351 11.766037 3.487302 8.898986 48 H 4.859732 7.875708 10.075437 3.488180 7.215177 11 12 13 14 15 11 C 0.000000 12 C 2.543449 0.000000 13 C 2.520741 2.530430 0.000000 14 C 1.530736 3.901277 3.063050 0.000000 15 C 1.507326 2.885839 3.860298 2.489183 0.000000 16 C 3.168623 3.064505 1.393439 3.849218 4.492087 17 C 3.545893 3.662360 1.395450 3.581844 4.887466 18 C 3.670445 4.415767 5.878291 4.268993 2.216206 19 C 4.441820 4.372812 2.449470 4.862576 5.827108 20 C 4.720430 4.817816 2.436606 4.643332 6.143075 21 C 4.797947 2.528393 3.431336 6.004095 5.390105 22 C 3.914206 4.499478 6.159328 4.777193 2.434895 23 C 5.056112 5.075632 2.789308 5.167202 6.510987 24 C 4.938537 5.560546 7.016722 5.310082 3.584607 25 C 5.598236 3.473054 4.011032 6.515283 6.178489 26 C 6.158505 6.707919 8.314635 6.567084 4.720246 27 C 5.221248 5.807836 7.019523 5.360356 4.125130 28 C 7.352750 7.845343 9.418992 7.640335 5.970882 29 C 6.584407 7.088648 8.293271 6.626859 5.510813 30 C 7.534782 8.010541 9.409047 7.665466 6.300200 31 C 8.918646 9.347890 10.717420 8.977327 7.720464 32 H 1.095173 2.810081 2.640096 2.160182 2.117486 33 H 2.858956 1.092801 3.454841 4.185352 2.639251 34 H 2.721107 1.089949 2.898208 4.204137 3.026233 35 H 2.159321 4.167291 3.515730 1.090433 2.734111 36 H 2.170118 4.239992 2.694325 1.092382 3.443081 37 H 2.162527 4.697371 4.011807 1.092037 2.723315 38 H 3.226648 2.447233 2.689651 3.762387 3.748959 39 H 3.730043 3.917951 2.132775 3.569883 4.906360 40 H 5.160951 5.044273 3.425993 5.656406 6.477595 41 H 5.600926 5.737742 3.423524 5.337805 6.997644 42 H 4.941380 2.861451 3.751088 6.231429 5.523408 43 H 4.949240 5.357310 7.155692 5.826256 3.494566 44 H 6.457972 4.456095 4.798500 7.242316 7.037088 45 H 6.334297 6.881322 8.582135 6.861672 4.839704 46 H 4.574586 5.196038 6.166622 4.617202 3.723211 47 H 8.290874 8.755122 10.407630 8.609645 6.866747 48 H 7.055591 7.524279 8.543930 6.967087 6.148415 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630473 6.767240 0.000000 19 C 1.383811 2.789345 7.988072 0.000000 20 C 2.755723 1.391994 8.106280 2.427715 0.000000 21 C 3.398856 4.189337 6.859877 4.127277 4.809347 22 C 6.646921 7.245636 1.368273 8.002103 8.518927 23 C 2.362546 2.386318 8.615497 1.386742 1.385437 24 C 7.906366 7.745211 1.475050 9.254283 9.116473 25 C 4.531214 4.159458 7.377883 5.128970 4.792158 26 C 9.121710 9.106171 2.508294 10.483580 10.473164 27 C 8.092820 7.513908 2.483597 9.390184 8.886978 28 C 10.316844 10.099816 3.779011 11.670376 11.478485 29 C 9.415899 8.685070 3.763029 10.695057 10.045699 30 C 10.448295 9.911589 4.266797 11.766143 11.284991 31 C 11.802139 11.137195 5.704945 13.104666 12.499424 32 H 2.764980 3.840231 4.315440 3.983066 4.804374 33 H 4.122706 4.471360 3.648922 5.449173 5.723138 34 H 2.942504 4.211760 4.667387 4.231097 5.211915 35 H 4.560611 3.778956 4.066331 5.578490 4.940565 36 H 3.393704 2.953437 5.334127 4.168973 3.801353 37 H 4.581394 4.586183 4.292236 5.538653 5.538125 38 H 3.964830 2.858762 4.913356 5.016034 4.172621 39 H 3.354318 1.083662 6.547140 3.872964 2.149053 40 H 2.153683 3.871946 8.652134 1.082645 3.412908 41 H 3.838738 2.167501 8.870312 3.399976 1.083186 42 H 3.331102 4.695860 7.083345 3.994243 5.207264 43 H 7.561816 8.280485 2.213111 8.908275 9.542019 44 H 5.405647 4.679304 8.120102 5.875679 5.195490 45 H 9.245985 9.498339 2.735561 10.610783 10.839826 46 H 7.322585 6.547566 2.671353 8.575343 7.909964 47 H 11.253717 11.133771 4.655847 12.616019 12.511008 48 H 9.754705 8.768541 4.633225 10.978469 10.094655 21 22 23 24 25 21 C 0.000000 22 C 6.828681 0.000000 23 C 4.758534 8.822280 0.000000 24 C 7.921291 2.537251 9.766836 0.000000 25 C 2.090490 7.696964 5.220495 8.152683 0.000000 26 C 9.006285 3.024571 11.070633 1.401106 9.319155 27 C 8.082548 3.766182 9.711551 1.400662 7.965061 28 C 10.080027 4.406229 12.172983 2.421723 10.190231 29 C 9.261477 4.947818 10.946273 2.421502 8.963984 30 C 10.194692 5.204313 12.116367 2.791897 10.028288 31 C 11.455782 6.618323 13.393491 4.230061 11.145540 32 H 4.771262 4.231644 4.833499 5.696982 5.925361 33 H 3.247114 3.812033 6.102914 4.677466 3.887977 34 H 2.643762 4.432734 5.190404 5.956545 4.134247 35 H 6.320151 4.865819 5.704537 4.856675 6.509016 36 H 5.987311 5.799089 4.309334 6.372112 6.460142 37 H 6.876491 4.680741 5.933334 5.332235 7.535456 38 H 3.771814 5.619478 5.062912 5.615318 3.253232 39 H 4.685647 7.216242 3.372963 7.353947 4.246721 40 H 4.577492 8.517789 2.162736 9.982223 5.825494 41 H 5.647702 9.387429 2.141043 9.782397 5.309076 42 H 1.081177 6.850668 4.882633 8.259272 3.151403 43 H 7.547476 1.079854 9.792182 2.941920 8.482136 44 H 3.134656 8.547800 5.754198 8.766316 1.080431 45 H 9.154061 2.729486 11.315842 2.161583 9.689076 46 H 7.435424 4.028612 8.799732 2.146043 7.201591 47 H 10.955917 5.071114 13.168137 3.406356 11.128296 48 H 9.588847 5.889937 11.098097 3.406360 9.065539 26 27 28 29 30 26 C 0.000000 27 C 2.416314 0.000000 28 C 1.385771 2.791237 0.000000 29 C 2.790236 1.386820 2.427829 0.000000 30 C 2.407540 2.408147 1.400046 1.399046 0.000000 31 C 3.721837 3.723119 2.455616 2.455782 1.438165 32 H 6.806440 6.149701 8.075881 7.528636 8.390662 33 H 5.780757 4.950165 6.877441 6.193610 7.054093 34 H 6.989042 6.420728 8.219782 7.741278 8.550401 35 H 6.176522 4.654278 7.115980 5.837121 6.969812 36 H 7.648281 6.343034 8.704419 7.577663 8.672911 37 H 6.462718 5.534669 7.555786 6.775077 7.691162 38 H 6.955118 5.254447 7.815468 6.342867 7.548507 39 H 8.744816 6.943578 9.630528 8.022795 9.309302 40 H 11.153266 10.224957 12.388463 11.556655 12.572572 41 H 11.163495 9.422917 12.095331 10.502791 11.794576 42 H 9.274444 8.582492 10.428135 9.816372 10.673517 43 H 2.918430 4.303581 4.249160 5.302153 5.278442 44 H 9.939332 8.434626 10.709406 9.324243 10.427351 45 H 1.084617 3.403697 2.134335 3.874721 3.386412 46 H 3.393925 1.083627 3.874774 2.149403 3.395235 47 H 2.149638 3.875325 1.084126 3.408318 2.156170 48 H 3.874420 2.150734 3.408214 1.084215 2.154783 31 32 33 34 35 31 C 0.000000 32 H 9.799886 0.000000 33 H 8.379058 3.333612 0.000000 34 H 9.928667 2.566053 1.782874 0.000000 35 H 8.218402 3.061711 4.259107 4.695697 0.000000 36 H 9.956999 2.504801 4.744238 4.525653 1.777798 37 H 9.003772 2.489256 4.906685 4.832548 1.774854 38 H 8.728094 4.038497 2.561596 3.504901 3.445321 39 H 10.466196 4.293022 4.513035 4.671279 3.443488 40 H 13.937583 4.519591 6.127567 4.697372 6.465882 41 H 12.945040 5.777833 6.578220 6.219754 5.491019 42 H 11.981487 4.679490 3.638667 2.536012 6.706111 43 H 6.620832 5.168321 4.627653 5.194598 5.928389 44 H 11.456201 6.865380 4.777288 5.185973 7.123400 45 H 4.587782 6.827785 5.989974 6.995837 6.632262 46 H 4.602266 5.587115 4.443130 5.918888 3.813348 47 H 2.673267 8.952457 7.774491 9.061505 8.130894 48 H 2.673062 8.064331 6.677281 8.280311 6.065791 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957403 4.797994 0.000000 39 H 3.080953 4.623818 2.397973 0.000000 40 H 4.991612 6.210281 5.991050 4.955543 0.000000 41 H 4.454869 6.225482 4.733124 2.503272 4.296831 42 H 6.209647 6.993131 4.582507 5.349273 4.207190 43 H 6.843943 5.658444 6.597502 8.271188 9.357553 44 H 7.145898 8.296415 3.770887 4.608896 6.600672 45 H 7.949236 6.662298 7.477760 9.249089 11.192599 46 H 5.524911 4.943883 4.330620 5.920606 9.461789 47 H 9.685479 8.461705 8.850794 10.690569 13.297006 48 H 7.832073 7.198609 6.433370 8.000973 11.896692 41 42 43 44 45 41 H 0.000000 42 H 6.131549 0.000000 43 H 10.429474 7.500835 0.000000 44 H 5.513346 4.167609 9.336248 0.000000 45 H 11.601495 9.300172 2.270678 10.388550 0.000000 46 H 8.400389 8.002837 4.771592 7.639796 4.294488 47 H 13.148751 11.257241 4.706587 11.657834 2.462451 48 H 10.447389 10.234619 6.321845 9.310962 4.958872 46 47 48 46 H 0.000000 47 H 4.958881 0.000000 48 H 2.486198 4.300493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893641 0.0618309 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2958838228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000012 0.000006 Rot= 1.000000 -0.000006 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2518 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2253 2152. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000001300 -0.000001513 -0.000002257 2 9 -0.000000324 -0.000002651 -0.000001578 3 9 0.000000066 0.000001305 0.000000129 4 8 0.000000365 0.000001946 0.000001514 5 7 0.000001674 0.000001348 0.000002226 6 7 0.000002419 0.000001475 -0.000003780 7 7 0.000001542 0.000000031 0.000003164 8 7 -0.000000333 0.000001429 0.000006364 9 7 0.000001347 0.000003267 -0.000001085 10 6 -0.000001578 0.000000072 0.000000119 11 6 -0.000000278 -0.000001821 -0.000002224 12 6 -0.000000501 -0.000001265 0.000001776 13 6 0.000001302 0.000001263 -0.000000808 14 6 0.000000178 0.000001264 -0.000003136 15 6 -0.000002142 -0.000002906 0.000001398 16 6 -0.000001650 -0.000001448 0.000000501 17 6 0.000000392 0.000001889 0.000001251 18 6 -0.000000628 -0.000000508 -0.000001464 19 6 0.000002189 -0.000000629 0.000001916 20 6 -0.000000790 0.000002241 0.000000907 21 6 -0.000002547 -0.000004749 0.000002733 22 6 0.000000708 -0.000003998 -0.000001772 23 6 -0.000000516 0.000001048 -0.000002253 24 6 -0.000000239 -0.000000081 -0.000001405 25 6 -0.000001568 -0.000002633 0.000005334 26 6 -0.000000211 -0.000001426 -0.000000439 27 6 -0.000000383 0.000000322 0.000000370 28 6 0.000001712 -0.000000189 -0.000000740 29 6 0.000000325 0.000002737 -0.000001250 30 6 -0.000000005 0.000001530 -0.000001204 31 6 -0.000002472 0.000001190 0.000001298 32 1 0.000000673 -0.000000978 -0.000002622 33 1 0.000000202 -0.000001513 0.000001064 34 1 0.000000966 -0.000002178 0.000000620 35 1 -0.000000200 0.000001921 -0.000002334 36 1 0.000000149 0.000001563 -0.000002836 37 1 0.000000137 0.000000727 -0.000003602 38 1 -0.000000600 0.000001262 0.000001632 39 1 -0.000000515 0.000002686 0.000000250 40 1 -0.000000326 -0.000001555 -0.000001076 41 1 -0.000000473 0.000003398 0.000000409 42 1 0.000000636 -0.000002825 0.000003191 43 1 0.000000020 -0.000004214 -0.000001760 44 1 0.000000179 0.000000740 0.000005678 45 1 0.000000397 -0.000001927 -0.000002666 46 1 -0.000000227 0.000002092 -0.000000185 47 1 -0.000000055 -0.000000926 -0.000001820 48 1 -0.000000317 0.000003187 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003216 RMS 0.000000538 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= -5.58D-10 DEPred=-5.87D-10 R= 9.51D-01 Trust test= 9.51D-01 RLast= 5.57D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00176 0.00265 0.00427 0.00524 0.00753 Eigenvalues --- 0.00880 0.00972 0.01313 0.01384 0.01520 Eigenvalues --- 0.01611 0.01799 0.01842 0.02084 0.02092 Eigenvalues --- 0.02110 0.02148 0.02153 0.02182 0.02184 Eigenvalues --- 0.02188 0.02199 0.02209 0.02211 0.02216 Eigenvalues --- 0.02236 0.02255 0.02273 0.02281 0.02298 Eigenvalues --- 0.02418 0.02502 0.02551 0.02783 0.03124 Eigenvalues --- 0.04000 0.04872 0.04943 0.05179 0.05550 Eigenvalues --- 0.05646 0.05723 0.05828 0.06679 0.06903 Eigenvalues --- 0.07522 0.08031 0.08404 0.09256 0.12506 Eigenvalues --- 0.14706 0.15263 0.15903 0.15957 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16020 0.16062 0.16132 0.16508 0.17094 Eigenvalues --- 0.17442 0.19271 0.20387 0.21415 0.21995 Eigenvalues --- 0.22485 0.22758 0.23466 0.23926 0.24114 Eigenvalues --- 0.24316 0.24507 0.24897 0.24957 0.25014 Eigenvalues --- 0.25133 0.25465 0.25994 0.26043 0.27376 Eigenvalues --- 0.28263 0.28595 0.29368 0.30255 0.31471 Eigenvalues --- 0.32130 0.32915 0.33530 0.34003 0.34525 Eigenvalues --- 0.34543 0.34571 0.34648 0.34878 0.35179 Eigenvalues --- 0.35462 0.35479 0.35529 0.35588 0.35620 Eigenvalues --- 0.35693 0.35716 0.35902 0.36145 0.36279 Eigenvalues --- 0.36898 0.39927 0.40036 0.41896 0.42658 Eigenvalues --- 0.43058 0.43500 0.44401 0.45849 0.46240 Eigenvalues --- 0.46667 0.46868 0.47250 0.47496 0.47639 Eigenvalues --- 0.48106 0.49288 0.49545 0.50712 0.52686 Eigenvalues --- 0.53177 0.53510 0.55167 0.56662 0.61187 Eigenvalues --- 0.63927 0.67228 1.30611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.38194187D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75812503D-03 Quartic linear search produced a step of -0.15492. Iteration 1 RMS(Cart)= 0.00004458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00001 -0.00001 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44853 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93990 R17 2.92473 -0.00000 0.00000 -0.00000 -0.00000 2.92473 R18 2.89469 -0.00000 -0.00000 0.00000 0.00000 2.89469 R19 2.89267 -0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84843 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05971 -0.00000 -0.00000 -0.00000 -0.00000 2.05971 R24 2.63322 0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62056 0.00000 0.00000 0.00000 0.00000 2.62056 R35 2.04590 -0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61810 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79283 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92972 A12 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91034 -0.00000 -0.00000 0.00000 0.00000 1.91034 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 0.00000 1.88243 A21 1.92792 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89289 0.00000 -0.00000 -0.00000 -0.00000 1.89289 A25 1.95314 0.00000 0.00000 -0.00000 0.00000 1.95314 A26 1.91169 -0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91903 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11420 0.00000 0.00000 0.00000 0.00000 2.11420 A38 2.18029 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07457 0.00000 -0.00000 0.00000 -0.00000 2.07457 A40 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 A41 2.16007 0.00000 0.00000 -0.00000 -0.00000 2.16007 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A50 2.12580 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 0.00000 2.13941 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11029 -0.00000 -0.00000 -0.00000 -0.00000 2.11029 A59 2.25144 0.00000 -0.00000 0.00000 0.00000 2.25144 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 0.00000 2.13395 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A64 2.08452 -0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00001 -0.00001 2.12463 A68 2.15700 -0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00631 -0.00000 -0.00000 -0.00003 -0.00003 0.00628 D2 -3.13649 -0.00000 -0.00000 -0.00002 -0.00003 -3.13652 D3 -0.00636 0.00000 0.00000 0.00003 0.00003 -0.00633 D4 3.12617 0.00000 -0.00000 0.00002 0.00002 3.12619 D5 -2.89361 -0.00000 -0.00001 -0.00001 -0.00002 -2.89363 D6 -0.81473 -0.00000 -0.00001 -0.00001 -0.00002 -0.81475 D7 1.30807 -0.00000 -0.00001 -0.00001 -0.00002 1.30805 D8 3.02892 -0.00000 -0.00000 -0.00001 -0.00001 3.02891 D9 0.01447 0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.02080 0.00000 0.00000 0.00001 0.00001 -1.02079 D11 1.05557 -0.00000 0.00000 0.00001 0.00001 1.05558 D12 3.12572 0.00000 0.00000 0.00001 0.00001 3.12573 D13 1.96484 -0.00000 0.00000 -0.00000 0.00000 1.96484 D14 -2.24197 -0.00000 -0.00000 -0.00000 -0.00000 -2.24197 D15 -0.17182 -0.00000 -0.00000 0.00000 -0.00000 -0.17182 D16 -0.02035 -0.00000 -0.00000 -0.00002 -0.00002 -0.02036 D17 3.12769 0.00000 0.00000 0.00000 0.00001 3.12769 D18 -3.01892 -0.00000 0.00000 -0.00001 -0.00001 -3.01893 D19 0.12912 0.00000 0.00000 0.00001 0.00001 0.12913 D20 -0.00432 0.00000 0.00000 0.00002 0.00002 -0.00430 D21 3.13854 0.00000 0.00000 0.00001 0.00002 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13463 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D24 -0.00435 0.00000 0.00000 0.00002 0.00002 -0.00433 D25 3.13193 -0.00000 -0.00000 -0.00001 -0.00001 3.13192 D26 0.01631 0.00000 0.00000 0.00003 0.00003 0.01634 D27 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D28 -0.00733 -0.00000 -0.00000 -0.00003 -0.00003 -0.00736 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92122 -0.00000 -0.00001 0.00000 -0.00001 -0.92122 D31 1.23035 -0.00000 -0.00001 -0.00000 -0.00001 1.23034 D32 -3.00300 -0.00000 -0.00001 -0.00000 -0.00001 -3.00301 D33 -2.98725 0.00000 -0.00001 0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 -0.00001 0.00000 -0.00000 -0.83568 D35 1.21415 0.00000 -0.00000 0.00000 -0.00000 1.21415 D36 1.17270 -0.00000 -0.00001 0.00000 -0.00000 1.17270 D37 -2.95892 -0.00000 -0.00001 0.00000 -0.00000 -2.95892 D38 -0.90908 -0.00000 -0.00001 0.00000 -0.00001 -0.90909 D39 1.29163 0.00000 0.00001 0.00001 0.00001 1.29164 D40 -0.78884 0.00000 0.00001 0.00001 0.00001 -0.78883 D41 -2.89957 0.00000 0.00001 0.00001 0.00001 -2.89956 D42 -2.94398 -0.00000 0.00001 0.00000 0.00001 -2.94397 D43 1.25873 0.00000 0.00001 0.00000 0.00001 1.25874 D44 -0.85200 -0.00000 0.00001 0.00000 0.00001 -0.85199 D45 -0.83175 0.00000 0.00001 0.00001 0.00001 -0.83173 D46 -2.91222 0.00000 0.00001 0.00000 0.00001 -2.91221 D47 1.26024 0.00000 0.00001 0.00000 0.00001 1.26025 D48 -3.03995 0.00000 0.00000 -0.00001 -0.00000 -3.03995 D49 0.10376 0.00000 0.00001 -0.00001 -0.00000 0.10376 D50 1.18534 0.00000 0.00000 -0.00001 -0.00000 1.18534 D51 -1.95413 0.00000 0.00001 -0.00001 -0.00000 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00001 -0.00001 -0.93339 D53 2.21033 -0.00000 0.00001 -0.00001 -0.00000 2.21033 D54 1.10777 0.00000 -0.00001 0.00001 0.00001 1.10778 D55 -0.99300 -0.00000 -0.00001 0.00002 0.00001 -0.99299 D56 -3.08620 0.00000 -0.00001 0.00001 0.00001 -3.08619 D57 -1.05964 0.00000 -0.00001 0.00001 0.00001 -1.05963 D58 3.12277 0.00000 -0.00001 0.00002 0.00001 3.12278 D59 1.02957 0.00000 -0.00001 0.00002 0.00001 1.02958 D60 -3.12668 0.00000 -0.00001 0.00002 0.00001 -3.12667 D61 1.05573 -0.00000 -0.00001 0.00002 0.00001 1.05574 D62 -1.03747 0.00000 -0.00001 0.00002 0.00001 -1.03746 D63 1.86218 -0.00000 -0.00001 0.00001 -0.00000 1.86218 D64 -1.28076 0.00000 -0.00001 0.00001 0.00000 -1.28076 D65 -2.25827 0.00000 -0.00001 0.00001 0.00000 -2.25827 D66 0.88197 0.00000 -0.00001 0.00001 0.00001 0.88198 D67 -0.17276 0.00000 -0.00001 0.00001 0.00000 -0.17276 D68 2.96749 0.00000 -0.00001 0.00001 0.00001 2.96749 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13249 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D82 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D83 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00550 -0.00000 -0.00000 -0.00002 -0.00003 0.00548 D86 -3.12609 -0.00000 0.00000 -0.00002 -0.00002 -3.12610 D87 3.13865 -0.00000 -0.00000 -0.00000 -0.00001 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95456 -0.00000 0.00004 -0.00011 -0.00008 -2.95464 D90 0.18719 -0.00000 0.00004 -0.00011 -0.00008 0.18711 D91 0.19579 -0.00000 0.00004 -0.00013 -0.00010 0.19569 D92 -2.94565 -0.00000 0.00004 -0.00014 -0.00010 -2.94575 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13306 -0.00000 0.00000 -0.00001 -0.00001 -3.13307 D102 0.02212 -0.00000 0.00000 -0.00001 -0.00001 0.02211 D103 0.00837 -0.00000 0.00000 -0.00001 -0.00000 0.00837 D104 -3.11963 -0.00000 0.00000 -0.00001 -0.00001 -3.11963 D105 3.13473 0.00000 -0.00000 0.00000 0.00000 3.13473 D106 -0.00423 0.00000 -0.00000 0.00001 0.00001 -0.00423 D107 -0.00671 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13751 0.00000 -0.00000 0.00001 0.00001 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12370 0.00000 -0.00000 0.00001 0.00001 3.12371 D112 -0.01114 0.00000 -0.00000 0.00001 0.00001 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.367700D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752649 -1.558221 2.612194 2 9 0 -3.552786 -0.913490 1.744694 3 9 0 -6.942289 -0.983827 -1.480252 4 8 0 -0.784739 0.299775 -1.228714 5 7 0 -2.195087 2.003851 0.779998 6 7 0 1.567058 -1.040566 0.239575 7 7 0 -1.987681 2.740456 -0.330841 8 7 0 -3.818623 3.468576 0.764015 9 7 0 8.690412 0.793406 -1.725951 10 6 0 -1.505643 -0.182752 -0.121280 11 6 0 -0.868715 -1.542335 0.286342 12 6 0 -1.380663 0.832180 1.040474 13 6 0 -2.976792 -0.398549 -0.489481 14 6 0 -0.781413 -2.492670 -0.910484 15 6 0 0.496265 -1.355248 0.897786 16 6 0 -3.934130 -0.758552 0.456869 17 6 0 -3.422998 -0.244173 -1.802625 18 6 0 2.665666 -0.935726 1.068865 19 6 0 -5.270532 -0.961068 0.160313 20 6 0 -4.755787 -0.438749 -2.153995 21 6 0 -3.295976 2.440657 1.410791 22 6 0 2.411251 -1.178406 2.391193 23 6 0 -5.654904 -0.793845 -1.161560 24 6 0 3.970056 -0.574366 0.482551 25 6 0 -2.984906 3.607745 -0.295456 26 6 0 5.154755 -0.667964 1.224729 27 6 0 4.028570 -0.127790 -0.843721 28 6 0 6.371132 -0.315048 0.662379 29 6 0 5.240756 0.226111 -1.416984 30 6 0 6.415557 0.134395 -0.662822 31 6 0 7.675691 0.499468 -1.251972 32 1 0 -1.522905 -1.974276 1.051108 33 1 0 -0.335072 1.139769 1.120121 34 1 0 -1.708692 0.407012 1.988956 35 1 0 -0.118682 -2.072804 -1.667812 36 1 0 -1.769873 -2.649097 -1.348406 37 1 0 -0.384391 -3.458564 -0.591161 38 1 0 -1.020723 1.236744 -1.346101 39 1 0 -2.697618 0.027117 -2.560616 40 1 0 -5.980153 -1.235985 0.930364 41 1 0 -5.099570 -0.319893 -3.174279 42 1 0 -3.663164 1.988384 2.321596 43 1 0 3.089866 -1.147430 3.230602 44 1 0 -3.107169 4.364465 -1.056874 45 1 0 5.132896 -1.030881 2.246592 46 1 0 3.110543 -0.060462 -1.415510 47 1 0 7.286376 -0.390579 1.238531 48 1 0 5.283779 0.574020 -2.442962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439032 0.000000 3 F 8.734421 4.679097 0.000000 4 O 4.535227 4.239723 6.294944 0.000000 5 N 4.973374 3.359295 6.047385 2.987956 0.000000 6 N 2.561357 5.338008 8.681590 3.079502 4.869730 7 N 5.886381 4.484275 6.303933 2.865339 1.348914 8 N 7.041376 4.498322 5.883699 4.818373 2.186673 9 N 9.346536 12.839579 15.735319 9.501022 11.235616 10 C 3.803114 2.864722 5.660888 1.406749 2.463508 11 C 2.835253 3.118729 6.349889 2.386590 3.818166 12 C 3.568661 2.874267 6.370528 2.405783 1.450499 13 C 4.987379 2.363995 4.129085 2.416447 2.827395 14 C 3.954213 4.150215 6.368487 2.810521 5.007485 15 C 1.745315 4.160194 7.818254 2.983634 4.305902 16 C 5.220229 1.352006 3.584997 3.725574 3.280176 17 C 6.217184 3.612243 3.610599 2.754208 3.637488 18 C 2.535547 6.255109 9.940479 4.325579 5.687837 19 C 6.530469 2.337344 2.342379 4.862248 4.316609 20 C 7.369711 4.107599 2.351984 4.143764 4.596934 21 C 5.815992 3.380495 5.777613 4.225716 1.341885 22 C 1.715827 6.004821 10.124952 5.050059 5.825896 23 C 7.475442 3.588806 1.339782 4.991895 4.854594 24 C 3.981840 7.635519 11.095022 5.128414 6.689146 25 C 7.007921 4.992622 6.176338 4.080977 2.086359 26 C 4.700654 8.726506 12.399804 6.498730 7.833043 27 C 4.972036 8.049483 11.022600 4.847574 6.776006 28 C 6.075739 10.000684 13.501307 7.427027 8.875316 29 C 6.289771 9.413888 12.243143 6.028886 7.954801 30 C 6.757159 10.308349 13.429469 7.224393 8.928594 31 C 8.191116 11.707056 14.694816 8.462819 10.189423 32 H 2.790741 2.393062 6.062879 3.303601 4.043615 33 H 3.269338 3.867770 7.411269 2.534722 2.078937 34 H 3.210726 2.281244 6.431203 3.349416 2.061081 35 H 4.398007 4.978180 6.912500 2.503112 5.188675 36 H 4.820734 3.969682 5.435475 3.111376 5.134281 37 H 3.894309 4.687467 7.065467 3.832996 5.915799 38 H 5.159920 4.537385 6.325652 0.973334 2.547132 39 H 6.416822 4.489070 4.495156 2.346787 3.914041 40 H 6.947158 2.580551 2.607750 5.832024 4.984563 41 H 8.322571 5.190491 2.589624 4.773571 5.428822 42 H 5.671178 2.960722 5.834445 4.872518 2.128853 43 H 2.452297 6.810835 11.084360 6.082143 6.623199 44 H 7.964827 5.992009 6.594818 4.684540 3.127058 45 H 4.426998 8.700963 12.637312 6.990480 8.065968 46 H 4.901566 7.423914 10.095357 3.916362 6.101750 47 H 6.777900 10.863567 14.498229 8.467986 9.789878 48 H 7.115630 9.891108 12.362461 6.194879 8.268333 6 7 8 9 10 6 N 0.000000 7 N 5.220887 0.000000 8 N 7.043646 2.254156 0.000000 9 N 7.613733 10.943446 13.031977 0.000000 10 C 3.210537 2.970088 4.412009 10.367613 0.000000 11 C 2.487357 4.469373 5.834325 10.043999 1.555730 12 C 3.582970 2.427034 3.601481 10.444193 1.547701 13 C 4.646534 3.294975 4.151456 11.792933 1.531803 14 C 2.991079 5.401544 6.896741 10.058765 2.546188 15 C 1.295710 4.945129 6.473440 8.868188 2.533944 16 C 5.512695 4.080712 4.239846 12.905516 2.561904 17 C 5.450273 3.624126 4.530856 12.158008 2.550871 18 C 1.380455 6.093204 7.844540 6.862832 4.402639 19 C 6.838511 4.971883 4.700451 14.196624 3.854797 20 C 6.787468 4.592782 4.965909 13.509319 3.841993 21 C 6.094240 2.198818 1.322156 12.499044 3.526303 22 C 2.315410 6.489804 7.940622 7.763169 4.758771 23 C 7.360760 5.160417 5.024739 14.443892 4.321110 24 C 2.459833 6.866169 8.779984 5.387954 5.522793 25 C 6.527896 1.322082 1.355334 12.094622 4.072644 26 C 3.739108 8.065451 9.891649 4.831458 6.812346 27 C 2.840023 6.684695 8.780495 4.833188 5.581438 28 C 4.876912 8.955017 10.870015 3.508825 7.916767 29 C 4.224301 7.729938 9.866239 3.509617 6.881854 30 C 5.069792 8.804327 10.857765 2.596056 7.946021 31 C 6.473934 9.962493 12.041555 1.157892 9.275817 32 H 3.328403 4.935027 5.914167 10.940017 2.141109 33 H 3.024454 2.720038 4.205387 9.469924 2.158790 34 H 3.985769 3.302159 3.914775 11.049489 2.200488 35 H 2.746882 5.333678 7.092971 9.263838 2.808508 36 H 4.030405 5.489095 6.788639 11.018663 2.767402 37 H 3.216363 6.408287 7.849567 10.085586 3.494128 38 H 3.794353 2.055945 4.154745 9.728669 1.936570 39 H 5.212339 3.583031 4.914616 11.444261 2.723088 40 H 7.581277 5.774302 5.180036 15.046592 4.715559 41 H 7.524473 5.209100 5.612796 13.910453 4.717619 42 H 6.392540 3.226187 2.154343 13.054557 3.916168 43 H 3.358066 7.319905 8.667109 7.726602 5.769264 44 H 7.262475 2.101853 2.150447 12.344353 4.910948 45 H 4.091872 8.459832 10.127825 5.636049 7.099038 46 H 2.466223 5.917223 8.075752 5.653353 4.795744 47 H 5.842175 9.913347 11.766021 3.487304 8.898982 48 H 4.859723 7.875825 10.075558 3.488178 7.215203 11 12 13 14 15 11 C 0.000000 12 C 2.543447 0.000000 13 C 2.520741 2.530432 0.000000 14 C 1.530736 3.901278 3.063050 0.000000 15 C 1.507327 2.885837 3.860298 2.489183 0.000000 16 C 3.168621 3.064509 1.393440 3.849213 4.492087 17 C 3.545895 3.662360 1.395450 3.581847 4.887466 18 C 3.670445 4.415776 5.878294 4.268988 2.216206 19 C 4.441818 4.372814 2.449470 4.862571 5.827108 20 C 4.720432 4.817817 2.436606 4.643335 6.143076 21 C 4.797938 2.528391 3.431327 6.004087 5.390098 22 C 3.914207 4.499501 6.159340 4.777182 2.434894 23 C 5.056112 5.075633 2.789307 5.167201 6.510988 24 C 4.938538 5.560561 7.016726 5.310075 3.584609 25 C 5.598221 3.473049 4.010998 6.515267 6.178485 26 C 6.158513 6.707910 8.314635 6.567098 4.720252 27 C 5.221243 5.807885 7.019536 5.360322 4.125128 28 C 7.352756 7.845343 9.418993 7.640343 5.970887 29 C 6.584403 7.088696 8.293284 6.626827 5.510812 30 C 7.534783 8.010565 9.409053 7.665454 6.300202 31 C 8.918646 9.347917 10.717426 8.977311 7.720466 32 H 1.095173 2.810078 2.640098 2.160182 2.117486 33 H 2.858958 1.092801 3.454841 4.185354 2.639254 34 H 2.721104 1.089949 2.898216 4.204136 3.026226 35 H 2.159321 4.167294 3.515734 1.090433 2.734107 36 H 2.170118 4.239991 2.694322 1.092382 3.443081 37 H 2.162525 4.697369 4.011804 1.092037 2.723317 38 H 3.226648 2.447237 2.689644 3.762387 3.748960 39 H 3.730045 3.917952 2.132775 3.569888 4.906359 40 H 5.160951 5.044278 3.425994 5.656401 6.477598 41 H 5.600929 5.737742 3.423524 5.337809 6.997645 42 H 4.941374 2.861450 3.751095 6.231427 5.523401 43 H 4.949240 5.357345 7.155709 5.826239 3.494565 44 H 6.457956 4.456089 4.798462 7.242297 7.037084 45 H 6.334311 6.881291 8.582131 6.861706 4.839715 46 H 4.574576 5.196114 6.166643 4.617143 3.723206 47 H 8.290882 8.755109 10.407628 8.609662 6.866754 48 H 7.055582 7.524344 8.543946 6.967039 6.148411 16 17 18 19 20 16 C 0.000000 17 C 2.373006 0.000000 18 C 6.630478 6.767240 0.000000 19 C 1.383810 2.789345 7.988076 0.000000 20 C 2.755723 1.391995 8.106281 2.427716 0.000000 21 C 3.398845 4.189330 6.859888 4.127263 4.809338 22 C 6.646935 7.245644 1.368274 8.002116 8.518936 23 C 2.362546 2.386317 8.615499 1.386743 1.385436 24 C 7.906373 7.745211 1.475051 9.254287 9.116474 25 C 4.531178 4.159417 7.377904 5.128924 4.792109 26 C 9.121712 9.106169 2.508296 10.483582 10.473164 27 C 8.092835 7.513914 2.483597 9.390193 8.886981 28 C 10.316848 10.099814 3.779014 11.670379 11.478484 29 C 9.415913 8.685075 3.763030 10.695066 10.045701 30 C 10.448305 9.911590 4.266799 11.766149 11.284991 31 C 11.802148 11.137195 5.704946 13.104671 12.499422 32 H 2.764979 3.840235 4.315441 3.983066 4.804379 33 H 4.122710 4.471356 3.648937 5.449175 5.723135 34 H 2.942517 4.211766 4.667389 4.231109 5.211924 35 H 4.560610 3.778964 4.066319 5.578490 4.940572 36 H 3.393698 2.953438 5.334122 4.168967 3.801354 37 H 4.581383 4.586184 4.292231 5.538643 5.538125 38 H 3.964826 2.858750 4.913365 5.016028 4.172610 39 H 3.354318 1.083662 6.547138 3.872964 2.149054 40 H 2.153683 3.871946 8.652140 1.082645 3.412907 41 H 3.838738 2.167502 8.870311 3.399976 1.083186 42 H 3.331109 4.695869 7.083350 3.994251 5.207276 43 H 7.561834 8.280497 2.213113 8.908291 9.542033 44 H 5.405607 4.679256 8.120125 5.875627 5.195429 45 H 9.245984 9.498336 2.735565 10.610784 10.839827 46 H 7.322605 6.547577 2.671352 8.575356 7.909969 47 H 11.253718 11.133767 4.655849 12.616020 12.511005 48 H 9.754722 8.768548 4.633225 10.978480 10.094656 21 22 23 24 25 21 C 0.000000 22 C 6.828708 0.000000 23 C 4.758522 8.822290 0.000000 24 C 7.921314 2.537252 9.766838 0.000000 25 C 2.090488 7.697002 5.220443 8.152720 0.000000 26 C 9.006275 3.024567 11.070634 1.401107 9.319159 27 C 8.082618 3.766190 9.711556 1.400662 7.965153 28 C 10.080030 4.406228 12.172984 2.421725 10.190250 29 C 9.261551 4.947826 10.946276 2.421503 8.964084 30 C 10.194734 5.204317 12.116369 2.791899 10.028351 31 C 11.455828 6.618326 13.393491 4.230062 11.145611 32 H 4.771246 4.231645 4.833502 5.696983 5.925339 33 H 3.247114 3.812067 6.102913 4.677487 3.887980 34 H 2.643759 4.432750 5.190415 5.956554 4.134242 35 H 6.320152 4.865803 5.704540 4.856661 6.509012 36 H 5.987300 5.799081 4.309331 6.372103 6.460115 37 H 6.876478 4.680724 5.933329 5.332229 7.535439 38 H 3.771821 5.619499 5.062902 5.615333 3.253232 39 H 4.685646 7.216249 3.372962 7.353946 4.246690 40 H 4.577479 8.517805 2.162735 9.982230 5.825450 41 H 5.647694 9.387436 2.141043 9.782396 5.309026 42 H 1.081177 6.850688 4.882643 8.259287 3.151401 43 H 7.547520 1.079854 9.792197 2.941924 8.482195 44 H 3.134654 8.547839 5.754136 8.766356 1.080431 45 H 9.154017 2.729473 11.315844 2.161584 9.689044 46 H 7.435527 4.028622 8.799739 2.146042 7.201720 47 H 10.955901 5.071109 13.168136 3.406357 11.128295 48 H 9.588949 5.889946 11.098100 3.406360 9.065672 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790235 1.386821 2.427828 0.000000 30 C 2.407540 2.408147 1.400046 1.399045 0.000000 31 C 3.721836 3.723119 2.455616 2.455781 1.438164 32 H 6.806448 6.149695 8.075887 7.528631 8.390662 33 H 5.780747 4.950227 6.877441 6.193669 7.054123 34 H 6.989028 6.420766 8.219776 7.741316 8.550419 35 H 6.176529 4.654235 7.115981 5.837081 6.969793 36 H 7.648293 6.342999 8.704425 7.577629 8.672896 37 H 6.462743 5.534624 7.555802 6.775035 7.691149 38 H 6.955114 5.254493 7.815470 6.342912 7.548530 39 H 8.744812 6.943582 9.630524 8.022798 9.309301 40 H 11.153271 10.224970 12.388469 11.556668 12.572581 41 H 11.163494 9.422916 12.095328 10.502788 11.794572 42 H 9.274427 8.582552 10.428130 9.816434 10.673549 43 H 2.918421 4.303596 4.249157 5.302169 5.278451 44 H 9.939338 8.434723 10.709429 9.324350 10.427420 45 H 1.084616 3.403696 2.134333 3.874720 3.386411 46 H 3.393924 1.083627 3.874774 2.149403 3.395235 47 H 2.149638 3.875324 1.084126 3.408317 2.156169 48 H 3.874419 2.150734 3.408213 1.084215 2.154783 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379089 3.333614 0.000000 34 H 9.928686 2.566049 1.782874 0.000000 35 H 8.218380 3.061711 4.259111 4.695697 0.000000 36 H 9.956980 2.504805 4.744237 4.525653 1.777798 37 H 9.003756 2.489251 4.906688 4.832541 1.774854 38 H 8.728119 4.038495 2.561595 3.504905 3.445328 39 H 10.466194 4.293026 4.513030 4.671285 3.443498 40 H 13.937592 4.519592 6.127573 4.697386 6.465882 41 H 12.945034 5.777838 6.578216 6.219762 5.491028 42 H 11.981523 4.679479 3.638665 2.536010 6.706115 43 H 6.620841 5.168318 4.627700 5.194625 5.928369 44 H 11.456279 6.865356 4.777289 5.185967 7.123394 45 H 4.587780 6.827800 5.989936 6.995801 6.632288 46 H 4.602265 5.587104 4.443224 5.918948 3.813276 47 H 2.673266 8.952467 7.774475 9.061487 8.130905 48 H 2.673062 8.064321 6.677358 8.280364 6.065734 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957397 4.797996 0.000000 39 H 3.080956 4.623823 2.397961 0.000000 40 H 4.991606 6.210269 5.991045 4.955543 0.000000 41 H 4.454872 6.225485 4.733111 2.503272 4.296830 42 H 6.209646 6.993121 4.582516 5.349284 4.207199 43 H 6.843930 5.658416 6.597532 8.271199 9.357573 44 H 7.145866 8.296396 3.770882 4.608856 6.600621 45 H 7.949268 6.662353 7.477740 9.249084 11.192604 46 H 5.524853 4.943806 4.330695 5.920615 9.461804 47 H 9.685495 8.461736 8.850786 10.690563 13.297010 48 H 7.832021 7.198545 6.433432 8.000978 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131562 0.000000 43 H 10.429486 7.500869 0.000000 44 H 5.513281 4.167608 9.336310 0.000000 45 H 11.601496 9.300121 2.270645 10.388519 0.000000 46 H 8.400389 8.002927 4.771612 7.639931 4.294487 47 H 13.148747 11.257217 4.706578 11.657835 2.462449 48 H 10.447384 10.234707 6.321864 9.311107 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486197 4.300492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893652 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2962024991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000001838 -0.000004352 -0.000001854 2 9 -0.000000013 -0.000002515 -0.000000702 3 9 0.000000453 0.000001320 0.000000117 4 8 -0.000000659 0.000001699 0.000001287 5 7 0.000002144 -0.000000660 0.000003246 6 7 0.000001305 -0.000000225 -0.000002975 7 7 -0.000001281 -0.000000543 0.000003330 8 7 -0.000002241 -0.000002164 0.000003721 9 7 0.000000608 0.000003074 -0.000000588 10 6 -0.000000977 0.000000158 -0.000000539 11 6 -0.000000038 -0.000001105 -0.000002066 12 6 -0.000000848 -0.000001547 0.000001443 13 6 0.000001400 0.000000863 0.000000067 14 6 0.000000336 0.000001378 -0.000002679 15 6 -0.000001319 -0.000000820 -0.000000167 16 6 -0.000001093 -0.000001087 -0.000000535 17 6 0.000000059 0.000001878 0.000000812 18 6 0.000000501 -0.000001878 -0.000001226 19 6 0.000001570 -0.000000659 0.000001199 20 6 -0.000000183 0.000002341 0.000000571 21 6 -0.000000685 -0.000001731 0.000003993 22 6 -0.000000286 -0.000001655 -0.000001887 23 6 -0.000001160 0.000000931 -0.000001402 24 6 -0.000000145 -0.000000186 -0.000001273 25 6 0.000001145 0.000001545 0.000005923 26 6 -0.000000202 -0.000001395 -0.000000955 27 6 -0.000000014 0.000000917 0.000000052 28 6 0.000001200 -0.000000182 -0.000001153 29 6 -0.000000152 0.000002460 -0.000001023 30 6 -0.000000262 0.000001351 -0.000000665 31 6 -0.000001385 0.000001513 0.000000504 32 1 0.000000606 -0.000001223 -0.000002472 33 1 -0.000000016 -0.000001420 0.000001077 34 1 0.000000758 -0.000002282 0.000000888 35 1 -0.000000144 0.000001942 -0.000002386 36 1 0.000000061 0.000001522 -0.000002794 37 1 0.000000191 0.000000623 -0.000003818 38 1 -0.000000477 0.000001141 0.000001738 39 1 -0.000000442 0.000002832 0.000000230 40 1 -0.000000180 -0.000001566 -0.000000972 41 1 -0.000000459 0.000003403 0.000000390 42 1 0.000000759 -0.000003058 0.000003188 43 1 0.000000166 -0.000003739 -0.000001559 44 1 -0.000000278 0.000000893 0.000005659 45 1 0.000000407 -0.000002103 -0.000002174 46 1 -0.000000302 0.000001974 -0.000000304 47 1 0.000000029 -0.000000927 -0.000001623 48 1 -0.000000294 0.000003266 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005923 RMS 0.000001727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001658 RMS 0.000000353 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.92D-10 DEPred=-2.37D-10 R= 8.12D-01 Trust test= 8.12D-01 RLast= 2.12D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00262 0.00428 0.00524 0.00742 Eigenvalues --- 0.00859 0.00920 0.01328 0.01339 0.01509 Eigenvalues --- 0.01565 0.01799 0.01851 0.02085 0.02100 Eigenvalues --- 0.02131 0.02148 0.02153 0.02182 0.02184 Eigenvalues --- 0.02189 0.02199 0.02206 0.02210 0.02214 Eigenvalues --- 0.02237 0.02254 0.02273 0.02281 0.02300 Eigenvalues --- 0.02419 0.02501 0.02520 0.02798 0.03979 Eigenvalues --- 0.04813 0.04923 0.05188 0.05550 0.05640 Eigenvalues --- 0.05722 0.05776 0.05952 0.06642 0.06968 Eigenvalues --- 0.07555 0.08039 0.08397 0.09252 0.12470 Eigenvalues --- 0.14728 0.15480 0.15927 0.15988 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16013 Eigenvalues --- 0.16022 0.16051 0.16172 0.16596 0.17155 Eigenvalues --- 0.17444 0.19410 0.20394 0.21986 0.22069 Eigenvalues --- 0.22576 0.22769 0.23442 0.23992 0.24100 Eigenvalues --- 0.24275 0.24531 0.24905 0.24967 0.25014 Eigenvalues --- 0.25150 0.25493 0.25965 0.26059 0.27475 Eigenvalues --- 0.28417 0.28680 0.29394 0.30815 0.31524 Eigenvalues --- 0.31785 0.33114 0.33920 0.34056 0.34518 Eigenvalues --- 0.34569 0.34590 0.34692 0.34906 0.35161 Eigenvalues --- 0.35456 0.35479 0.35519 0.35596 0.35619 Eigenvalues --- 0.35695 0.35817 0.35901 0.36146 0.36458 Eigenvalues --- 0.37024 0.39737 0.40015 0.41896 0.42644 Eigenvalues --- 0.43032 0.43714 0.44401 0.45848 0.46307 Eigenvalues --- 0.46677 0.46871 0.47262 0.47510 0.47610 Eigenvalues --- 0.48030 0.49437 0.49986 0.50376 0.52722 Eigenvalues --- 0.53118 0.53504 0.55298 0.56682 0.61058 Eigenvalues --- 0.64130 0.66589 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.25843145D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39800051D-03 Quartic linear search produced a step of -0.18566. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29816 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93990 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92473 0.00000 0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 -0.00000 -0.00000 -0.00000 2.89469 R19 2.89267 -0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05971 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62056 0.00000 -0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64571 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 0.00000 1.91294 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92972 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91034 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89289 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95314 0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11420 0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16007 0.00000 0.00000 -0.00000 -0.00000 2.16007 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11499 0.00000 -0.00000 0.00000 0.00000 2.11499 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13941 -0.00000 -0.00000 0.00000 0.00000 2.13941 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A59 2.25144 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13395 -0.00000 -0.00000 0.00000 0.00000 2.13395 A63 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 0.00000 2.00155 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10515 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00628 0.00000 0.00001 0.00001 0.00001 0.00629 D2 -3.13652 0.00000 0.00000 -0.00001 -0.00000 -3.13652 D3 -0.00633 -0.00000 -0.00001 -0.00001 -0.00001 -0.00634 D4 3.12619 -0.00000 -0.00000 0.00000 -0.00000 3.12619 D5 -2.89363 -0.00000 0.00000 -0.00002 -0.00002 -2.89365 D6 -0.81475 0.00000 0.00000 -0.00002 -0.00002 -0.81477 D7 1.30805 -0.00000 0.00000 -0.00002 -0.00002 1.30803 D8 3.02891 -0.00000 0.00000 -0.00002 -0.00001 3.02890 D9 0.01447 0.00000 0.00000 0.00001 0.00001 0.01448 D10 -1.02079 0.00000 -0.00000 0.00000 0.00000 -1.02079 D11 1.05558 -0.00000 -0.00000 -0.00000 -0.00000 1.05558 D12 3.12573 -0.00000 -0.00000 -0.00000 -0.00000 3.12573 D13 1.96484 -0.00000 -0.00000 -0.00002 -0.00002 1.96481 D14 -2.24197 -0.00000 0.00000 -0.00003 -0.00003 -2.24200 D15 -0.17182 -0.00000 0.00000 -0.00003 -0.00003 -0.17185 D16 -0.02036 0.00000 0.00000 0.00000 0.00000 -0.02036 D17 3.12769 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D18 -3.01893 0.00000 0.00000 0.00002 0.00003 -3.01890 D19 0.12913 0.00000 -0.00000 0.00003 0.00002 0.12915 D20 -0.00430 -0.00000 -0.00000 -0.00001 -0.00001 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00001 0.00001 3.13856 D22 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 0.00000 -3.13464 D24 -0.00433 -0.00000 -0.00000 -0.00001 -0.00001 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00001 -0.00001 -0.00001 0.01633 D27 -3.13208 -0.00000 -0.00000 -0.00001 -0.00001 -3.13209 D28 -0.00736 0.00000 0.00001 0.00001 0.00002 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92122 0.00000 0.00000 -0.00001 -0.00001 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00001 -0.00001 1.23034 D32 -3.00301 0.00000 0.00000 -0.00001 -0.00001 -3.00301 D33 -2.98725 0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17270 -0.00000 0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 -0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29164 -0.00000 -0.00000 0.00001 0.00001 1.29165 D40 -0.78883 -0.00000 -0.00000 0.00001 0.00001 -0.78882 D41 -2.89956 -0.00000 -0.00000 0.00001 0.00001 -2.89955 D42 -2.94397 -0.00000 -0.00000 0.00001 0.00001 -2.94397 D43 1.25874 0.00000 -0.00000 0.00001 0.00001 1.25875 D44 -0.85199 0.00000 -0.00000 0.00001 0.00001 -0.85198 D45 -0.83173 0.00000 -0.00000 0.00002 0.00001 -0.83172 D46 -2.91221 0.00000 -0.00000 0.00002 0.00002 -2.91219 D47 1.26025 0.00000 -0.00000 0.00002 0.00002 1.26026 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00000 0.00000 0.00001 0.10376 D50 1.18534 0.00000 0.00000 0.00000 0.00001 1.18535 D51 -1.95413 0.00000 0.00000 0.00001 0.00001 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 0.00000 -0.00000 0.00001 0.00000 1.10779 D55 -0.99299 0.00000 -0.00000 0.00001 0.00000 -0.99299 D56 -3.08619 0.00000 -0.00000 0.00001 0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 0.00000 0.00000 -1.05963 D58 3.12278 -0.00000 -0.00000 0.00000 0.00000 3.12278 D59 1.02958 -0.00000 -0.00000 0.00000 0.00000 1.02958 D60 -3.12667 0.00000 -0.00000 0.00001 0.00000 -3.12667 D61 1.05574 0.00000 -0.00000 0.00001 0.00000 1.05574 D62 -1.03746 0.00000 -0.00000 0.00001 0.00001 -1.03746 D63 1.86218 0.00000 0.00000 0.00002 0.00002 1.86219 D64 -1.28076 -0.00000 -0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25827 0.00000 -0.00000 0.00002 0.00002 -2.25825 D66 0.88198 -0.00000 -0.00000 0.00000 -0.00000 0.88198 D67 -0.17276 0.00000 -0.00000 0.00002 0.00002 -0.17274 D68 2.96749 -0.00000 -0.00000 -0.00000 -0.00000 2.96749 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13249 D77 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D82 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00548 0.00000 0.00000 0.00000 0.00001 0.00549 D86 -3.12610 0.00000 0.00000 -0.00001 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D89 -2.95464 -0.00000 0.00001 -0.00005 -0.00003 -2.95467 D90 0.18711 -0.00000 0.00001 -0.00005 -0.00003 0.18707 D91 0.19569 0.00000 0.00002 -0.00005 -0.00003 0.19566 D92 -2.94575 0.00000 0.00002 -0.00005 -0.00004 -2.94578 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13307 D102 0.02211 -0.00000 0.00000 -0.00001 -0.00001 0.02211 D103 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11963 -0.00000 0.00000 -0.00001 -0.00000 -3.11964 D105 3.13473 0.00000 -0.00000 0.00000 0.00000 3.13474 D106 -0.00423 0.00000 -0.00000 0.00001 0.00000 -0.00422 D107 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12371 0.00000 -0.00000 0.00000 0.00000 3.12371 D112 -0.01113 0.00000 -0.00000 0.00000 0.00000 -0.01113 D113 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 -0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.216609D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558242 2.612196 2 9 0 -3.552799 -0.913482 1.744692 3 9 0 -6.942274 -0.983813 -1.480282 4 8 0 -0.784734 0.299796 -1.228693 5 7 0 -2.195106 2.003854 0.780016 6 7 0 1.567063 -1.040558 0.239580 7 7 0 -1.987709 2.740460 -0.330825 8 7 0 -3.818686 3.468531 0.764010 9 7 0 8.690417 0.793377 -1.725977 10 6 0 -1.505640 -0.182739 -0.121265 11 6 0 -0.868710 -1.542322 0.286353 12 6 0 -1.380668 0.832193 1.040492 13 6 0 -2.976786 -0.398535 -0.489477 14 6 0 -0.781408 -2.492655 -0.910476 15 6 0 0.496271 -1.355239 0.897796 16 6 0 -3.934132 -0.758541 0.456865 17 6 0 -3.422980 -0.244157 -1.802624 18 6 0 2.665676 -0.935729 1.068866 19 6 0 -5.270531 -0.961056 0.160297 20 6 0 -4.755767 -0.438733 -2.154007 21 6 0 -3.296013 2.440632 1.410797 22 6 0 2.411266 -1.178419 2.391194 23 6 0 -5.654892 -0.793831 -1.161581 24 6 0 3.970065 -0.574371 0.482549 25 6 0 -2.984956 3.607726 -0.295447 26 6 0 5.154763 -0.667943 1.224732 27 6 0 4.028579 -0.127825 -0.843733 28 6 0 6.371139 -0.315033 0.662377 29 6 0 5.240765 0.226072 -1.417001 30 6 0 6.415564 0.134379 -0.662835 31 6 0 7.675697 0.499445 -1.251991 32 1 0 -1.522898 -1.974266 1.051118 33 1 0 -0.335080 1.139793 1.120133 34 1 0 -1.708687 0.407022 1.988975 35 1 0 -0.118674 -2.072789 -1.667801 36 1 0 -1.769867 -2.649079 -1.348400 37 1 0 -0.384389 -3.458549 -0.591152 38 1 0 -1.020735 1.236761 -1.346085 39 1 0 -2.697594 0.027133 -2.560609 40 1 0 -5.980161 -1.235975 0.930339 41 1 0 -5.099541 -0.319876 -3.174294 42 1 0 -3.663196 1.988353 2.321601 43 1 0 3.089884 -1.147457 3.230600 44 1 0 -3.107231 4.364438 -1.056870 45 1 0 5.132904 -1.030833 2.246605 46 1 0 3.110554 -0.060515 -1.415525 47 1 0 7.286383 -0.390545 1.238532 48 1 0 5.283787 0.573957 -2.442987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439067 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535233 4.239723 6.294939 0.000000 5 N 4.973407 3.359283 6.047372 2.987955 0.000000 6 N 2.561357 5.338025 8.681588 3.079501 4.869747 7 N 5.886414 4.484257 6.303901 2.865337 1.348913 8 N 7.041414 4.498274 5.883623 4.818362 2.186675 9 N 9.346536 12.839597 15.735304 9.501021 11.235651 10 C 3.803126 2.864723 5.660887 1.406749 2.463505 11 C 2.835254 3.118738 6.349890 2.386591 3.818166 12 C 3.568690 2.874271 6.370529 2.405781 1.450499 13 C 4.987395 2.363995 4.129085 2.416444 2.827386 14 C 3.954204 4.150219 6.368481 2.810526 5.007484 15 C 1.745313 4.160211 7.818258 2.983634 4.305914 16 C 5.220255 1.352006 3.584997 3.725573 3.280163 17 C 6.217193 3.612243 3.610599 2.754202 3.637480 18 C 2.535546 6.255132 9.940481 4.325578 5.687863 19 C 6.530494 2.337343 2.342379 4.862244 4.316594 20 C 7.369724 4.107599 2.351984 4.143759 4.596924 21 C 5.816026 3.380459 5.777576 4.225708 1.341885 22 C 1.715826 6.004851 10.124965 5.050061 5.825927 23 C 7.475461 3.588806 1.339782 4.991890 4.854581 24 C 3.981840 7.635541 11.095021 5.128414 6.689175 25 C 7.007955 4.992587 6.176280 4.080971 2.086357 26 C 4.700653 8.726528 12.399805 6.498726 7.833061 27 C 4.972036 8.049503 11.022592 4.847580 6.776051 28 C 6.075739 10.000705 13.501304 7.427023 8.875338 29 C 6.289772 9.413908 12.243131 6.028891 7.954846 30 C 6.757159 10.308369 13.429460 7.224392 8.928628 31 C 8.191115 11.707075 14.694803 8.462818 10.189458 32 H 2.790741 2.393075 6.062888 3.303601 4.043612 33 H 3.269379 3.867781 7.411267 2.534712 2.078937 34 H 3.210753 2.281262 6.431221 3.349414 2.061082 35 H 4.397996 4.978184 6.912492 2.503120 5.188680 36 H 4.820729 3.969680 5.435466 3.111380 5.134274 37 H 3.894291 4.687469 7.065460 3.833001 5.915797 38 H 5.159940 4.537377 6.325629 0.973334 2.547133 39 H 6.416824 4.489070 4.495156 2.346781 3.914038 40 H 6.947191 2.580553 2.607747 5.832022 4.984549 41 H 8.322581 5.190491 2.589624 4.773564 5.428815 42 H 5.671211 2.960685 5.834419 4.872510 2.128853 43 H 2.452295 6.810867 11.084375 6.082146 6.623235 44 H 7.964860 5.991971 6.594743 4.684531 3.127056 45 H 4.426997 8.700985 12.637319 6.990473 8.065974 46 H 4.901567 7.423934 10.095346 3.916375 6.101806 47 H 6.777900 10.863588 14.498227 8.467981 9.789894 48 H 7.115631 9.891127 12.362444 6.194887 8.268385 6 7 8 9 10 6 N 0.000000 7 N 5.220907 0.000000 8 N 7.043665 2.254158 0.000000 9 N 7.613731 10.943489 13.032043 0.000000 10 C 3.210541 2.970083 4.411991 10.367617 0.000000 11 C 2.487358 4.469372 5.834309 10.043997 1.555731 12 C 3.582984 2.427033 3.601480 10.444213 1.547702 13 C 4.646535 3.294955 4.151413 11.792930 1.531802 14 C 2.991075 5.401541 6.896716 10.058753 2.546189 15 C 1.295711 4.945140 6.473447 8.868188 2.533947 16 C 5.512704 4.080689 4.239789 12.905522 2.561905 17 C 5.450265 3.624104 4.530811 12.157991 2.550869 18 C 1.380454 6.093233 7.844577 6.862832 4.402645 19 C 6.838516 4.971855 4.700380 14.196624 3.854797 20 C 6.787462 4.592756 4.965849 13.509299 3.841992 21 C 6.094255 2.198818 1.322156 12.499092 3.526290 22 C 2.315411 6.489837 7.940666 7.763170 4.758779 23 C 7.360758 5.160387 5.024667 14.443880 4.321109 24 C 2.459833 6.866204 8.780030 5.387954 5.522799 25 C 6.527915 1.322083 1.355334 12.094681 4.072632 26 C 3.739111 8.065474 9.891687 4.831458 6.812349 27 C 2.840019 6.684748 8.780557 4.833187 5.581448 28 C 4.876914 8.955045 10.870061 3.508825 7.916770 29 C 4.224298 7.729991 9.866306 3.509616 6.881863 30 C 5.069792 8.804368 10.857823 2.596056 7.946026 31 C 6.473932 9.962536 12.041619 1.157893 9.275822 32 H 3.328403 4.935023 5.914145 10.940014 2.141109 33 H 3.024476 2.720036 4.205396 9.469949 2.158789 34 H 3.985777 3.302159 3.914776 11.049503 2.200490 35 H 2.746874 5.333681 7.092956 9.263821 2.808512 36 H 4.030400 5.489084 6.788600 11.018649 2.767402 37 H 3.216359 6.408285 7.849542 10.085574 3.494129 38 H 3.794366 2.055943 4.154736 9.728688 1.936568 39 H 5.212325 3.583018 4.914586 11.444236 2.723087 40 H 7.581288 5.774274 5.179963 15.046599 4.715561 41 H 7.524462 5.209075 5.612740 13.910424 4.717617 42 H 6.392553 3.226187 2.154343 13.054601 3.916156 43 H 3.358067 7.319945 8.667165 7.726608 5.769274 44 H 7.262492 2.101851 2.150447 12.344418 4.910933 45 H 4.091878 8.459842 10.127849 5.636049 7.099038 46 H 2.466216 5.917290 8.075822 5.653352 4.795758 47 H 5.842178 9.913368 11.766061 3.487304 8.898983 48 H 4.859718 7.875889 10.075634 3.488176 7.215214 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530433 0.000000 14 C 1.530736 3.901282 3.063048 0.000000 15 C 1.507328 2.885848 3.860302 2.489181 0.000000 16 C 3.168627 3.064513 1.393442 3.849213 4.492098 17 C 3.545892 3.662360 1.395449 3.581839 4.887464 18 C 3.670445 4.415795 5.878298 4.268981 2.216206 19 C 4.441822 4.372817 2.449470 4.862569 5.827117 20 C 4.720431 4.817818 2.436606 4.643328 6.143076 21 C 4.797926 2.528389 3.431300 6.004071 5.390105 22 C 3.914208 4.499524 6.159350 4.777175 2.434894 23 C 5.056114 5.075635 2.789307 5.167195 6.510992 24 C 4.938539 5.560581 7.016729 5.310068 3.584609 25 C 5.598212 3.473047 4.010965 6.515253 6.178494 26 C 6.158516 6.707921 8.314636 6.567101 4.720255 27 C 5.221239 5.807916 7.019538 5.360303 4.125126 28 C 7.352758 7.845356 9.418994 7.640342 5.970890 29 C 6.584400 7.088725 8.293285 6.626809 5.510812 30 C 7.534782 8.010586 9.409053 7.665444 6.300203 31 C 8.918644 9.347938 10.717424 8.977300 7.720466 32 H 1.095172 2.810081 2.640104 2.160182 2.117486 33 H 2.858967 1.092801 3.454838 4.185362 2.639273 34 H 2.721108 1.089949 2.898228 4.204140 3.026232 35 H 2.159321 4.167301 3.515732 1.090433 2.734104 36 H 2.170118 4.239992 2.694317 1.092382 3.443080 37 H 2.162524 4.697372 4.011801 1.092037 2.723315 38 H 3.226649 2.447238 2.689629 3.762389 3.748969 39 H 3.730040 3.917951 2.132775 3.569880 4.906352 40 H 5.160959 5.044283 3.425996 5.656401 6.477612 41 H 5.600926 5.737743 3.423524 5.337800 6.997642 42 H 4.941361 2.861448 3.751074 6.231409 5.523405 43 H 4.949240 5.357370 7.155721 5.826231 3.494564 44 H 6.457944 4.456086 4.798423 7.242279 7.037091 45 H 6.334318 6.881293 8.582134 6.861717 4.839720 46 H 4.574569 5.196153 6.166646 4.617114 3.723202 47 H 8.290886 8.755117 10.407628 8.609666 6.866757 48 H 7.055576 7.524378 8.543946 6.967014 6.148409 16 17 18 19 20 16 C 0.000000 17 C 2.373006 0.000000 18 C 6.630491 6.767234 0.000000 19 C 1.383809 2.789345 7.988086 0.000000 20 C 2.755723 1.391995 8.106277 2.427716 0.000000 21 C 3.398808 4.189307 6.859917 4.127222 4.809309 22 C 6.646955 7.245646 1.368274 8.002134 8.518940 23 C 2.362546 2.386317 8.615502 1.386744 1.385435 24 C 7.906384 7.745203 1.475052 9.254295 9.116467 25 C 4.531136 4.159381 7.377938 5.128872 4.792061 26 C 9.121724 9.106160 2.508298 10.483591 10.473157 27 C 8.092844 7.513903 2.483596 9.390197 8.886969 28 C 10.316858 10.099803 3.779015 11.670386 11.478474 29 C 9.415921 8.685062 3.763031 10.695068 10.045685 30 C 10.448313 9.911577 4.266800 11.766152 11.284976 31 C 11.802155 11.137180 5.704946 13.104673 12.499404 32 H 2.764990 3.840238 4.315440 3.983077 4.804386 33 H 4.122714 4.471348 3.648966 5.449177 5.723129 34 H 2.942534 4.211777 4.667401 4.231127 5.211938 35 H 4.560611 3.778956 4.066308 5.578487 4.940563 36 H 3.393693 2.953430 5.334115 4.168960 3.801345 37 H 4.581382 4.586177 4.292223 5.538640 5.538118 38 H 3.964813 2.858729 4.913382 5.016010 4.172587 39 H 3.354319 1.083662 6.547126 3.872964 2.149054 40 H 2.153684 3.871946 8.652157 1.082645 3.412906 41 H 3.838739 2.167502 8.870302 3.399977 1.083186 42 H 3.331077 4.695853 7.083377 3.994218 5.207257 43 H 7.561856 8.280501 2.213114 8.908313 9.542039 44 H 5.405560 4.679209 8.120159 5.875564 5.195367 45 H 9.245997 9.498330 2.735567 10.610797 10.839824 46 H 7.322615 6.547567 2.671351 8.575358 7.909956 47 H 11.253728 11.133756 4.655851 12.616028 12.510996 48 H 9.754729 8.768533 4.633225 10.978478 10.094637 21 22 23 24 25 21 C 0.000000 22 C 6.828744 0.000000 23 C 4.758486 8.822302 0.000000 24 C 7.921349 2.537253 9.766837 0.000000 25 C 2.090486 7.697041 5.220388 8.152762 0.000000 26 C 9.006302 3.024565 11.070636 1.401107 9.319190 27 C 8.082668 3.766192 9.711550 1.400661 7.965214 28 C 10.080062 4.406227 12.172982 2.421725 10.190288 29 C 9.261603 4.947829 10.946268 2.421504 8.964148 30 C 10.194777 5.204319 12.116362 2.791899 10.028404 31 C 11.455875 6.618327 13.393481 4.230062 11.145668 32 H 4.771229 4.231646 4.833511 5.696983 5.925325 33 H 3.247121 3.812102 6.102911 4.677515 3.887981 34 H 2.643759 4.432767 5.190432 5.956566 4.134241 35 H 6.320144 4.865793 5.704533 4.856650 6.509007 36 H 5.987274 5.799076 4.309323 6.372096 6.460089 37 H 6.876460 4.680713 5.933322 5.332221 7.535425 38 H 3.771816 5.619517 5.062880 5.615352 3.253226 39 H 4.685632 7.216243 3.372962 7.353931 4.246667 40 H 4.577437 8.517832 2.162735 9.982245 5.825396 41 H 5.647670 9.387437 2.141042 9.782382 5.308981 42 H 1.081177 6.850721 4.882618 8.259318 3.151399 43 H 7.547565 1.079854 9.792211 2.941926 8.482243 44 H 3.134653 8.547878 5.754067 8.766400 1.080431 45 H 9.154031 2.729469 11.315849 2.161584 9.689061 46 H 7.435585 4.028625 8.799732 2.146041 7.201791 47 H 10.955927 5.071109 13.168135 3.406357 11.128327 48 H 9.589009 5.889950 11.098088 3.406360 9.065748 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790235 1.386821 2.427829 0.000000 30 C 2.407540 2.408147 1.400047 1.399045 0.000000 31 C 3.721835 3.723118 2.455616 2.455780 1.438163 32 H 6.806451 6.149692 8.075890 7.528628 8.390661 33 H 5.780763 4.950267 6.877458 6.193705 7.054149 34 H 6.989032 6.420788 8.219782 7.741337 8.550432 35 H 6.176527 4.654212 7.115976 5.837058 6.969779 36 H 7.648295 6.342980 8.704423 7.577609 8.672884 37 H 6.462749 5.534601 7.555805 6.775014 7.691140 38 H 6.955125 5.254524 7.815483 6.342941 7.548550 39 H 8.744796 6.943564 9.630506 8.022778 9.309280 40 H 11.153289 10.224980 12.388485 11.556676 12.572592 41 H 11.163481 9.422896 12.095311 10.502764 11.794550 42 H 9.274450 8.582596 10.428159 9.816481 10.673588 43 H 2.918419 4.303602 4.249158 5.302176 5.278456 44 H 9.939371 8.434787 10.709470 9.324419 10.427477 45 H 1.084616 3.403696 2.134332 3.874720 3.386411 46 H 3.393924 1.083627 3.874774 2.149403 3.395235 47 H 2.149638 3.875324 1.084126 3.408317 2.156169 48 H 3.874420 2.150734 3.408214 1.084215 2.154783 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379115 3.333622 0.000000 34 H 9.928699 2.566053 1.782874 0.000000 35 H 8.218364 3.061711 4.259118 4.695702 0.000000 36 H 9.956967 2.504806 4.744241 4.525657 1.777798 37 H 9.003744 2.489247 4.906698 4.832543 1.774855 38 H 8.728139 4.038494 2.561592 3.504906 3.445335 39 H 10.466171 4.293027 4.513019 4.671292 3.443487 40 H 13.937600 4.519607 6.127580 4.697407 6.465881 41 H 12.945008 5.777844 6.578208 6.219776 5.491015 42 H 11.981565 4.679460 3.638673 2.536011 6.706105 43 H 6.620845 5.168318 4.627738 5.194643 5.928357 44 H 11.456342 6.865340 4.777290 5.185966 7.123384 45 H 4.587779 6.827808 5.989942 6.995797 6.632294 46 H 4.602264 5.587096 4.443274 5.918978 3.813241 47 H 2.673265 8.952471 7.774487 9.061488 8.130904 48 H 2.673061 8.064315 6.677399 8.280390 6.065704 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957392 4.797999 0.000000 39 H 3.080948 4.623815 2.397942 0.000000 40 H 4.991602 6.210269 5.991030 4.955543 0.000000 41 H 4.454862 6.225476 4.733088 2.503272 4.296829 42 H 6.209620 6.993101 4.582512 5.349275 4.207164 43 H 6.843924 5.658402 6.597554 8.271195 9.357603 44 H 7.145835 8.296378 3.770872 4.608823 6.600557 45 H 7.949279 6.662372 7.477745 9.249070 11.192625 46 H 5.524824 4.943769 4.330738 5.920598 9.461811 47 H 9.685498 8.461746 8.850795 10.690544 13.297027 48 H 7.831994 7.198515 6.433467 8.000956 11.896710 41 42 43 44 45 41 H 0.000000 42 H 6.131547 0.000000 43 H 10.429488 7.500911 0.000000 44 H 5.513218 4.167607 9.336360 0.000000 45 H 11.601488 9.300134 2.270634 10.388538 0.000000 46 H 8.400368 8.002978 4.771619 7.640005 4.294486 47 H 13.148731 11.257241 4.706576 11.657870 2.462449 48 H 10.447356 10.234761 6.321873 9.311189 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486197 4.300492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893661 0.0618304 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2962108484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3487 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001043 -0.000003118 -0.000001130 2 9 0.000000439 -0.000002393 -0.000000427 3 9 0.000000429 0.000001352 0.000000040 4 8 -0.000000320 0.000001390 0.000001153 5 7 0.000001772 -0.000001193 0.000004042 6 7 0.000000051 0.000000102 -0.000001728 7 7 -0.000001400 0.000000815 0.000004121 8 7 0.000000215 -0.000001430 0.000005198 9 7 0.000000104 0.000002860 -0.000000240 10 6 -0.000000453 0.000000026 -0.000000898 11 6 0.000000164 -0.000000572 -0.000001820 12 6 -0.000000436 -0.000002027 0.000001414 13 6 0.000000765 0.000000248 0.000001090 14 6 0.000000202 0.000001467 -0.000002587 15 6 -0.000000053 -0.000001482 -0.000002059 16 6 -0.000000399 -0.000000954 -0.000001032 17 6 -0.000000387 0.000001884 0.000000185 18 6 0.000000990 -0.000001404 -0.000001351 19 6 0.000000719 -0.000000618 0.000000245 20 6 0.000000126 0.000002398 0.000000333 21 6 -0.000001698 -0.000001966 0.000003275 22 6 -0.000000220 -0.000002555 -0.000002277 23 6 -0.000001154 0.000000762 -0.000000444 24 6 -0.000000115 -0.000000182 -0.000001203 25 6 0.000000061 0.000000602 0.000003563 26 6 -0.000000563 -0.000001407 -0.000001351 27 6 0.000000033 0.000001152 0.000000158 28 6 0.000000887 -0.000000202 -0.000001289 29 6 -0.000000635 0.000002281 -0.000000931 30 6 -0.000000413 0.000001095 -0.000000207 31 6 -0.000000239 0.000002050 -0.000000242 32 1 0.000000210 -0.000001268 -0.000002217 33 1 0.000000057 -0.000001477 0.000001240 34 1 0.000000482 -0.000002478 0.000001023 35 1 -0.000000118 0.000001934 -0.000002418 36 1 -0.000000025 0.000001444 -0.000002860 37 1 0.000000241 0.000000606 -0.000003956 38 1 -0.000000201 0.000001355 0.000001672 39 1 -0.000000531 0.000002830 0.000000310 40 1 0.000000016 -0.000001572 -0.000000840 41 1 -0.000000432 0.000003424 0.000000423 42 1 0.000000695 -0.000003263 0.000003203 43 1 0.000000382 -0.000003726 -0.000001469 44 1 -0.000000386 0.000001101 0.000005824 45 1 0.000000429 -0.000002260 -0.000001952 46 1 -0.000000283 0.000001952 -0.000000333 47 1 0.000000182 -0.000000942 -0.000001506 48 1 -0.000000234 0.000003364 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005824 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000987 RMS 0.000000228 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.21D-10 DEPred=-1.22D-10 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.17D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00208 0.00256 0.00429 0.00539 0.00666 Eigenvalues --- 0.00854 0.00938 0.01255 0.01420 0.01500 Eigenvalues --- 0.01554 0.01803 0.01892 0.02080 0.02101 Eigenvalues --- 0.02130 0.02148 0.02154 0.02182 0.02184 Eigenvalues --- 0.02189 0.02199 0.02207 0.02210 0.02217 Eigenvalues --- 0.02236 0.02254 0.02273 0.02281 0.02300 Eigenvalues --- 0.02438 0.02491 0.02507 0.02815 0.04005 Eigenvalues --- 0.04884 0.05078 0.05234 0.05557 0.05642 Eigenvalues --- 0.05718 0.05753 0.06087 0.06641 0.06853 Eigenvalues --- 0.07719 0.08223 0.08445 0.09253 0.12431 Eigenvalues --- 0.14717 0.15639 0.15887 0.15926 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16044 0.16114 0.16349 0.17190 Eigenvalues --- 0.17544 0.19407 0.20427 0.21972 0.22282 Eigenvalues --- 0.22725 0.23023 0.23454 0.23957 0.24190 Eigenvalues --- 0.24322 0.24433 0.24902 0.25005 0.25021 Eigenvalues --- 0.25170 0.25532 0.25952 0.26226 0.27583 Eigenvalues --- 0.28590 0.28881 0.29393 0.30549 0.31529 Eigenvalues --- 0.32577 0.33573 0.33848 0.34108 0.34521 Eigenvalues --- 0.34569 0.34587 0.34665 0.34892 0.35352 Eigenvalues --- 0.35457 0.35481 0.35514 0.35583 0.35627 Eigenvalues --- 0.35668 0.35760 0.35908 0.36136 0.36405 Eigenvalues --- 0.36991 0.39952 0.40641 0.42060 0.42606 Eigenvalues --- 0.43151 0.44064 0.44573 0.45840 0.46346 Eigenvalues --- 0.46690 0.46799 0.47272 0.47484 0.47610 Eigenvalues --- 0.48130 0.49437 0.49629 0.51045 0.52568 Eigenvalues --- 0.52885 0.53607 0.55208 0.56675 0.61296 Eigenvalues --- 0.64639 0.65286 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.48478596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07612373D-03 Quartic linear search produced a step of -0.08522. Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 0.00000 0.00000 -0.00000 -0.00000 3.29816 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92473 0.00000 -0.00000 0.00000 0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89469 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 0.00000 -0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64571 -0.00000 -0.00000 0.00000 0.00000 2.64571 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91294 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16007 0.00000 0.00000 0.00000 0.00000 2.16007 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11499 0.00000 -0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13941 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A59 2.25145 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13395 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 -0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00155 -0.00000 -0.00000 -0.00000 -0.00000 2.00155 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10515 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 -0.00000 0.00000 0.00000 0.00629 D2 -3.13652 0.00000 0.00000 0.00000 0.00001 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D4 3.12619 -0.00000 0.00000 -0.00001 -0.00001 3.12619 D5 -2.89365 0.00000 0.00000 -0.00000 -0.00000 -2.89365 D6 -0.81477 -0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02890 -0.00000 0.00000 -0.00002 -0.00002 3.02888 D9 0.01448 0.00000 -0.00000 0.00001 0.00001 0.01448 D10 -1.02079 0.00000 -0.00000 -0.00001 -0.00001 -1.02080 D11 1.05558 0.00000 0.00000 -0.00001 -0.00001 1.05557 D12 3.12573 -0.00000 0.00000 -0.00001 -0.00001 3.12572 D13 1.96481 0.00000 0.00000 -0.00004 -0.00004 1.96478 D14 -2.24200 -0.00000 0.00000 -0.00004 -0.00004 -2.24204 D15 -0.17185 -0.00000 0.00000 -0.00004 -0.00004 -0.17189 D16 -0.02036 -0.00000 -0.00000 -0.00001 -0.00001 -0.02037 D17 3.12769 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01890 -0.00000 -0.00000 0.00002 0.00002 -3.01888 D19 0.12915 0.00000 -0.00000 0.00003 0.00003 0.12918 D20 -0.00431 0.00000 0.00000 -0.00000 0.00000 -0.00431 D21 3.13856 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 0.00001 0.00001 -3.13463 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01633 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00001 -0.00001 -3.13209 D28 -0.00734 -0.00000 -0.00000 0.00000 -0.00000 -0.00734 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92122 D31 1.23034 0.00000 0.00000 0.00001 0.00001 1.23035 D32 -3.00301 -0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D35 1.21415 0.00000 0.00000 0.00001 0.00001 1.21416 D36 1.17269 0.00000 0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 -0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29165 -0.00000 -0.00000 0.00000 0.00000 1.29165 D40 -0.78882 0.00000 -0.00000 0.00001 0.00000 -0.78881 D41 -2.89955 0.00000 -0.00000 0.00001 0.00001 -2.89954 D42 -2.94397 -0.00000 -0.00000 -0.00000 -0.00000 -2.94397 D43 1.25875 -0.00000 -0.00000 0.00000 0.00000 1.25875 D44 -0.85198 0.00000 -0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 0.00000 -0.00000 -0.83172 D46 -2.91219 -0.00000 -0.00000 0.00001 0.00000 -2.91218 D47 1.26026 0.00000 -0.00000 0.00001 0.00001 1.26027 D48 -3.03995 -0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10376 -0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 -0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21032 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10779 -0.00000 -0.00000 0.00000 0.00000 1.10779 D55 -0.99299 -0.00000 -0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 -0.00000 -0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 0.00000 0.00000 3.12278 D59 1.02958 0.00000 -0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 0.00000 -3.12667 D61 1.05574 -0.00000 -0.00000 0.00000 0.00000 1.05574 D62 -1.03746 -0.00000 -0.00000 0.00000 0.00000 -1.03746 D63 1.86219 -0.00000 -0.00000 0.00001 0.00001 1.86221 D64 -1.28076 0.00000 0.00000 0.00002 0.00002 -1.28074 D65 -2.25825 0.00000 -0.00000 0.00002 0.00001 -2.25824 D66 0.88198 0.00000 0.00000 0.00002 0.00002 0.88200 D67 -0.17274 0.00000 -0.00000 0.00002 0.00001 -0.17273 D68 2.96749 0.00000 0.00000 0.00002 0.00002 2.96751 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00001 0.00001 -3.12610 D87 3.13866 -0.00000 -0.00000 -0.00001 -0.00001 3.13865 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95467 0.00000 0.00000 0.00004 0.00005 -2.95463 D90 0.18707 0.00000 0.00000 0.00005 0.00005 0.18712 D91 0.19566 0.00000 0.00000 0.00005 0.00006 0.19571 D92 -2.94578 0.00000 0.00000 0.00005 0.00006 -2.94572 D93 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02211 0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 0.00000 0.00000 -3.11963 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13473 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D108 3.13752 0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12371 0.00000 -0.00000 -0.00000 -0.00000 3.12371 D112 -0.01113 0.00000 -0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.181580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752664 -1.558275 2.612196 2 9 0 -3.552792 -0.913453 1.744707 3 9 0 -6.942287 -0.983790 -1.480244 4 8 0 -0.784734 0.299761 -1.228710 5 7 0 -2.195069 2.003858 0.779993 6 7 0 1.567056 -1.040572 0.239581 7 7 0 -1.987668 2.740454 -0.330854 8 7 0 -3.818656 3.468528 0.763959 9 7 0 8.690395 0.793448 -1.725951 10 6 0 -1.505637 -0.182754 -0.121272 11 6 0 -0.868717 -1.542340 0.286355 12 6 0 -1.380642 0.832189 1.040473 13 6 0 -2.976787 -0.398540 -0.489472 14 6 0 -0.781419 -2.492680 -0.910468 15 6 0 0.496266 -1.355262 0.897797 16 6 0 -3.934132 -0.758525 0.456880 17 6 0 -3.422988 -0.244174 -1.802618 18 6 0 2.665669 -0.935745 1.068867 19 6 0 -5.270534 -0.961030 0.160323 20 6 0 -4.755779 -0.438741 -2.153990 21 6 0 -3.295986 2.440635 1.410758 22 6 0 2.411261 -1.178444 2.391194 23 6 0 -5.654902 -0.793817 -1.161554 24 6 0 3.970055 -0.574372 0.482554 25 6 0 -2.984918 3.607717 -0.295492 26 6 0 5.154760 -0.667998 1.224718 27 6 0 4.028557 -0.127752 -0.843704 28 6 0 6.371134 -0.315069 0.662367 29 6 0 5.240739 0.226164 -1.416967 30 6 0 6.415547 0.134416 -0.662820 31 6 0 7.675677 0.499501 -1.251970 32 1 0 -1.522908 -1.974274 1.051121 33 1 0 -0.335050 1.139778 1.120095 34 1 0 -1.708653 0.407034 1.988966 35 1 0 -0.118679 -2.072825 -1.667794 36 1 0 -1.769878 -2.649100 -1.348393 37 1 0 -0.384409 -3.458576 -0.591136 38 1 0 -1.020726 1.236726 -1.346111 39 1 0 -2.697604 0.027098 -2.560612 40 1 0 -5.980164 -1.235931 0.930372 41 1 0 -5.099558 -0.319893 -3.174276 42 1 0 -3.663172 1.988364 2.321565 43 1 0 3.089879 -1.147479 3.230600 44 1 0 -3.107186 4.364423 -1.056923 45 1 0 5.132909 -1.030947 2.246570 46 1 0 3.110525 -0.060401 -1.415480 47 1 0 7.286385 -0.390624 1.238506 48 1 0 5.283754 0.574107 -2.442934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439063 0.000000 3 F 8.734436 4.679096 0.000000 4 O 4.535246 4.239722 6.294937 0.000000 5 N 4.973419 3.359284 6.047380 2.987956 0.000000 6 N 2.561357 5.338015 8.681587 3.079495 4.869721 7 N 5.886428 4.484261 6.303915 2.865341 1.348914 8 N 7.041428 4.498256 5.883592 4.818350 2.186676 9 N 9.346534 12.839572 15.735301 9.501002 11.235576 10 C 3.803134 2.864723 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349890 2.386590 3.818168 12 C 3.568702 2.874273 6.370533 2.405780 1.450499 13 C 4.987397 2.363995 4.129085 2.416443 2.827391 14 C 3.954198 4.150231 6.368493 2.810519 5.007487 15 C 1.745313 4.160206 7.818257 2.983638 4.305908 16 C 5.220253 1.352006 3.584996 3.725573 3.280168 17 C 6.217195 3.612242 3.610599 2.754200 3.637487 18 C 2.535546 6.255118 9.940478 4.325577 5.687836 19 C 6.530490 2.337343 2.342379 4.862243 4.316600 20 C 7.369724 4.107599 2.351984 4.143758 4.596932 21 C 5.816039 3.380440 5.777551 4.225698 1.341886 22 C 1.715826 6.004839 10.124959 5.050068 5.825916 23 C 7.475459 3.588807 1.339782 4.991889 4.854589 24 C 3.981839 7.635524 11.095017 5.128406 6.689132 25 C 7.007970 4.992582 6.176273 4.080965 2.086359 26 C 4.700653 8.726517 12.399803 6.498728 7.833044 27 C 4.972033 8.049475 11.022587 4.847553 6.775963 28 C 6.075738 10.000691 13.501302 7.427021 8.875308 29 C 6.289769 9.413878 12.243126 6.028863 7.954752 30 C 6.757157 10.308345 13.429456 7.224376 8.928562 31 C 8.191113 11.707050 14.694800 8.462801 10.189386 32 H 2.790742 2.393080 6.062882 3.303600 4.043618 33 H 3.269401 3.867785 7.411268 2.534705 2.078935 34 H 3.210754 2.281270 6.431232 3.349415 2.061083 35 H 4.397990 4.978196 6.912510 2.503116 5.188680 36 H 4.820725 3.969700 5.435481 3.111368 5.134280 37 H 3.894279 4.687479 7.065469 3.832997 5.915799 38 H 5.159956 4.537376 6.325628 0.973334 2.547134 39 H 6.416829 4.489070 4.495155 2.346781 3.914047 40 H 6.947187 2.580556 2.607744 5.832022 4.984556 41 H 8.322581 5.190491 2.589625 4.773563 5.428823 42 H 5.671219 2.960657 5.834385 4.872498 2.128852 43 H 2.452295 6.810853 11.084368 6.082153 6.623222 44 H 7.964875 5.991967 6.594739 4.684525 3.127057 45 H 4.426997 8.700981 12.637315 6.990483 8.065987 46 H 4.901562 7.423898 10.095339 3.916330 6.101687 47 H 6.777901 10.863579 14.498226 8.467983 9.789879 48 H 7.115628 9.891092 12.362439 6.194848 8.268266 6 7 8 9 10 6 N 0.000000 7 N 5.220883 0.000000 8 N 7.043639 2.254157 0.000000 9 N 7.613731 10.943407 13.031964 0.000000 10 C 3.210531 2.970088 4.411979 10.367596 0.000000 11 C 2.487358 4.469376 5.834299 10.043998 1.555731 12 C 3.582958 2.427033 3.601479 10.444156 1.547703 13 C 4.646529 3.294966 4.151391 11.792915 1.531802 14 C 2.991081 5.401545 6.896704 10.058773 2.546189 15 C 1.295712 4.945139 6.473439 8.868189 2.533947 16 C 5.512698 4.080698 4.239765 12.905505 2.561905 17 C 5.450263 3.624119 4.530787 12.157984 2.550869 18 C 1.380454 6.093210 7.844556 6.862831 4.402638 19 C 6.838512 4.971865 4.700352 14.196611 3.854796 20 C 6.787461 4.592770 4.965820 13.509297 3.841991 21 C 6.094230 2.198818 1.322156 12.499020 3.526278 22 C 2.315411 6.489829 7.940662 7.763167 4.758779 23 C 7.360757 5.160400 5.024637 14.443874 4.321109 24 C 2.459833 6.866161 8.779991 5.387954 5.522786 25 C 6.527891 1.322083 1.355334 12.094596 4.072628 26 C 3.739108 8.065459 9.891681 4.831458 6.812345 27 C 2.840024 6.684653 8.780466 4.833188 5.581419 28 C 4.876912 8.955014 10.870039 3.508824 7.916762 29 C 4.224301 7.729888 9.866206 3.509616 6.881834 30 C 5.069792 8.804297 10.857758 2.596056 7.946007 31 C 6.473932 9.962458 12.041545 1.157893 9.275801 32 H 3.328405 4.935030 5.914137 10.940018 2.141109 33 H 3.024441 2.720029 4.205404 9.469878 2.158786 34 H 3.985748 3.302160 3.914780 11.049441 2.200493 35 H 2.746877 5.333684 7.092943 9.263838 2.808514 36 H 4.030404 5.489090 6.788585 11.018666 2.767401 37 H 3.216372 6.408288 7.849529 10.085613 3.494128 38 H 3.794354 2.055948 4.154726 9.728651 1.936568 39 H 5.212325 3.583034 4.914567 11.444234 2.723087 40 H 7.581285 5.774283 5.179937 15.046585 4.715562 41 H 7.524463 5.209091 5.612712 13.910427 4.717617 42 H 6.392527 3.226186 2.154344 13.054533 3.916141 43 H 3.358067 7.319936 8.667162 7.726603 5.769273 44 H 7.262468 2.101850 2.150448 12.344326 4.910930 45 H 4.091871 8.459858 10.127879 5.636049 7.099042 46 H 2.466224 5.917159 8.075695 5.653353 4.795717 47 H 5.842175 9.913354 11.766061 3.487302 8.898980 48 H 4.859724 7.875755 10.075500 3.488177 7.215177 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530736 3.901281 3.063054 0.000000 15 C 1.507328 2.885842 3.860301 2.489181 0.000000 16 C 3.168629 3.064516 1.393442 3.849225 4.492095 17 C 3.545891 3.662362 1.395449 3.581843 4.887464 18 C 3.670444 4.415771 5.878292 4.268984 2.216206 19 C 4.441824 4.372820 2.449470 4.862582 5.827114 20 C 4.720431 4.817821 2.436606 4.643335 6.143076 21 C 4.797917 2.528389 3.431279 6.004060 5.390096 22 C 3.914208 4.499514 6.159346 4.777174 2.434894 23 C 5.056114 5.075639 2.789308 5.167206 6.510991 24 C 4.938539 5.560544 7.016720 5.310077 3.584610 25 C 5.598209 3.473047 4.010959 6.515248 6.178490 26 C 6.158513 6.707906 8.314632 6.567093 4.720252 27 C 5.221243 5.807844 7.019519 5.360337 4.125129 28 C 7.352756 7.845330 9.418987 7.640341 5.970888 29 C 6.584403 7.088651 8.293265 6.626843 5.510814 30 C 7.534782 8.010534 9.409039 7.665460 6.300203 31 C 8.918645 9.347882 10.717410 8.977318 7.720466 32 H 1.095172 2.810087 2.640100 2.160181 2.117486 33 H 2.858965 1.092801 3.454837 4.185354 2.639267 34 H 2.721110 1.089949 2.898235 4.204144 3.026219 35 H 2.159321 4.167297 3.515743 1.090433 2.734102 36 H 2.170117 4.239995 2.694326 1.092382 3.443079 37 H 2.162523 4.697371 4.011805 1.092037 2.723314 38 H 3.226648 2.447238 2.689629 3.762383 3.748972 39 H 3.730038 3.917955 2.132775 3.569877 4.906355 40 H 5.160962 5.044288 3.425997 5.656418 6.477610 41 H 5.600925 5.737746 3.423524 5.337805 6.997643 42 H 4.941349 2.861447 3.751048 6.231396 5.523393 43 H 4.949240 5.357360 7.155716 5.826230 3.494563 44 H 6.457940 4.456086 4.798419 7.242273 7.037087 45 H 6.334310 6.881301 8.582134 6.861693 4.839714 46 H 4.574576 5.196057 6.166619 4.617169 3.723207 47 H 8.290882 8.755104 10.407625 8.609656 6.866755 48 H 7.055583 7.524287 8.543921 6.967062 6.148414 16 17 18 19 20 16 C 0.000000 17 C 2.373006 0.000000 18 C 6.630482 6.767232 0.000000 19 C 1.383808 2.789345 7.988079 0.000000 20 C 2.755723 1.391995 8.106276 2.427716 0.000000 21 C 3.398785 4.189286 6.859895 4.127196 4.809285 22 C 6.646948 7.245646 1.368274 8.002126 8.518939 23 C 2.362547 2.386317 8.615498 1.386744 1.385434 24 C 7.906373 7.745200 1.475051 9.254286 9.116465 25 C 4.531131 4.159375 7.377917 5.128865 4.792054 26 C 9.121717 9.106160 2.508297 10.483585 10.473157 27 C 8.092825 7.513894 2.483595 9.390182 8.886964 28 C 10.316849 10.099802 3.779015 11.670379 11.478474 29 C 9.415900 8.685051 3.763030 10.695052 10.045680 30 C 10.448297 9.911570 4.266799 11.766140 11.284973 31 C 11.802138 11.137173 5.704945 13.104659 12.499402 32 H 2.764989 3.840231 4.315441 3.983074 4.804379 33 H 4.122717 4.471346 3.648936 5.449179 5.723128 34 H 2.942545 4.211784 4.667369 4.231138 5.211948 35 H 4.560625 3.778967 4.066308 5.578504 4.940578 36 H 3.393711 2.953431 5.334117 4.168980 3.801352 37 H 4.581391 4.586178 4.292232 5.538650 5.538122 38 H 3.964813 2.858728 4.913375 5.016009 4.172587 39 H 3.354320 1.083662 6.547128 3.872964 2.149053 40 H 2.153685 3.871946 8.652150 1.082645 3.412905 41 H 3.838739 2.167502 8.870303 3.399977 1.083186 42 H 3.331046 4.695828 7.083353 3.994183 5.207227 43 H 7.561847 8.280500 2.213114 8.908303 9.542037 44 H 5.405557 4.679206 8.120137 5.875561 5.195363 45 H 9.245996 9.498332 2.735566 10.610794 10.839824 46 H 7.322588 6.547552 2.671349 8.575339 7.909948 47 H 11.253723 11.133757 4.655851 12.616023 12.510997 48 H 9.754703 8.768519 4.633224 10.978459 10.094630 21 22 23 24 25 21 C 0.000000 22 C 6.828738 0.000000 23 C 4.758461 8.822298 0.000000 24 C 7.921312 2.537251 9.766833 0.000000 25 C 2.090487 7.697036 5.220381 8.152721 0.000000 26 C 9.006294 3.024567 11.070633 1.401107 9.319181 27 C 8.082583 3.766187 9.711542 1.400661 7.965118 28 C 10.080040 4.406228 12.172979 2.421725 10.190263 29 C 9.261512 4.947824 10.946259 2.421504 8.964042 30 C 10.194717 5.204316 12.116356 2.791898 10.028334 31 C 11.455807 6.618324 13.393475 4.230061 11.145588 32 H 4.771223 4.231646 4.833506 5.696985 5.925324 33 H 3.247130 3.812096 6.102912 4.677467 3.887982 34 H 2.643763 4.432744 5.190443 5.956522 4.134244 35 H 6.320133 4.865789 5.704551 4.856656 6.509001 36 H 5.987263 5.799075 4.309337 6.372103 6.460083 37 H 6.876449 4.680712 5.933331 5.332241 7.535420 38 H 3.771808 5.619522 5.062880 5.615335 3.253221 39 H 4.685616 7.216247 3.372961 7.353931 4.246663 40 H 4.577414 8.517823 2.162734 9.982236 5.825390 41 H 5.647647 9.387437 2.141042 9.782384 5.308975 42 H 1.081177 6.850713 4.882585 8.259281 3.151400 43 H 7.547560 1.079854 9.792205 2.941924 8.482239 44 H 3.134654 8.547874 5.754063 8.766358 1.080431 45 H 9.154056 2.729476 11.315848 2.161583 9.689087 46 H 7.435468 4.028617 8.799721 2.146041 7.201658 47 H 10.955924 5.071112 13.168134 3.406358 11.128321 48 H 9.588890 5.889944 11.098078 3.406360 9.065606 26 27 28 29 30 26 C 0.000000 27 C 2.416313 0.000000 28 C 1.385771 2.791237 0.000000 29 C 2.790236 1.386821 2.427830 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723118 2.455615 2.455781 1.438163 32 H 6.806449 6.149697 8.075890 7.528633 8.390664 33 H 5.780746 4.950173 6.877427 6.193610 7.054084 34 H 6.989007 6.420717 8.219748 7.741263 8.550375 35 H 6.176515 4.654246 7.115970 5.837091 6.969792 36 H 7.648287 6.343009 8.704421 7.577638 8.672898 37 H 6.462743 5.534659 7.555810 6.775072 7.691172 38 H 6.955125 5.254472 7.815475 6.342886 7.548518 39 H 8.744799 6.943559 9.630508 8.022771 9.309278 40 H 11.153283 10.224965 12.388477 11.556660 12.572579 41 H 11.163484 9.422896 12.095314 10.502764 11.794551 42 H 9.274441 8.582516 10.428137 9.816395 10.673530 43 H 2.918425 4.303593 4.249160 5.302168 5.278451 44 H 9.939362 8.434687 10.709443 9.324306 10.427403 45 H 1.084615 3.403696 2.134333 3.874720 3.386411 46 H 3.393924 1.083627 3.874774 2.149403 3.395235 47 H 2.149639 3.875324 1.084125 3.408318 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154783 31 32 33 34 35 31 C 0.000000 32 H 9.799886 0.000000 33 H 8.379045 3.333630 0.000000 34 H 9.928639 2.566064 1.782873 0.000000 35 H 8.218380 3.061710 4.259103 4.695702 0.000000 36 H 9.956983 2.504806 4.744234 4.525668 1.777798 37 H 9.003781 2.489245 4.906690 4.832545 1.774855 38 H 8.728103 4.038494 2.561586 3.504907 3.445330 39 H 10.466168 4.293019 4.513017 4.671299 3.443495 40 H 13.937587 4.519608 6.127585 4.697420 6.465899 41 H 12.945010 5.777835 6.578206 6.219785 5.491030 42 H 11.981501 4.679451 3.638684 2.536015 6.706092 43 H 6.620840 5.168319 4.627734 5.194620 5.928354 44 H 11.456257 6.865339 4.777288 5.185968 7.123378 45 H 4.587779 6.827801 5.989956 6.995794 6.632265 46 H 4.602265 5.587105 4.443147 5.918887 3.813303 47 H 2.673264 8.952469 7.774473 9.061466 8.130889 48 H 2.673062 8.064323 6.677283 8.280302 6.065754 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957383 4.797995 0.000000 39 H 3.080938 4.623811 2.397944 0.000000 40 H 4.991625 6.210282 5.991030 4.955543 0.000000 41 H 4.454864 6.225478 4.733088 2.503271 4.296828 42 H 6.209607 6.993087 4.582502 5.349255 4.207130 43 H 6.843923 5.658402 6.597560 8.271199 9.357593 44 H 7.145828 8.296373 3.770867 4.608821 6.600554 45 H 7.949255 6.662339 7.477762 9.249076 11.192622 46 H 5.524871 4.943855 4.330656 5.920587 9.461792 47 H 9.685487 8.461737 8.850797 10.690548 13.297022 48 H 7.832037 7.198594 6.433393 8.000946 11.896691 41 42 43 44 45 41 H 0.000000 42 H 6.131518 0.000000 43 H 10.429488 7.500903 0.000000 44 H 5.513216 4.167608 9.336356 0.000000 45 H 11.601489 9.300157 2.270654 10.388564 0.000000 46 H 8.400367 8.002869 4.771606 7.639867 4.294486 47 H 13.148734 11.257238 4.706584 11.657864 2.462451 48 H 10.447356 10.234649 6.321862 9.311036 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486199 4.300492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893663 0.0618308 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2979716890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 495 440. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 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 0.000000893 -0.000003115 -0.000001393 2 9 0.000000551 -0.000002391 -0.000000252 3 9 0.000000104 0.000001320 -0.000000103 4 8 -0.000000300 0.000001574 0.000000853 5 7 0.000000132 -0.000001138 0.000003151 6 7 -0.000000572 -0.000000141 -0.000001430 7 7 -0.000000678 0.000000754 0.000004144 8 7 -0.000000160 -0.000001848 0.000005393 9 7 -0.000000361 0.000002717 -0.000000046 10 6 -0.000000252 0.000000142 -0.000000507 11 6 0.000000325 -0.000000456 -0.000001621 12 6 0.000000002 -0.000001726 0.000001263 13 6 0.000000260 0.000000150 0.000000847 14 6 0.000000068 0.000001269 -0.000002584 15 6 0.000000226 -0.000001051 -0.000002406 16 6 0.000000260 -0.000000734 -0.000001108 17 6 -0.000000382 0.000001890 0.000000215 18 6 0.000001014 -0.000001163 -0.000000824 19 6 -0.000000006 -0.000000628 -0.000000369 20 6 0.000000120 0.000002335 0.000000177 21 6 -0.000000622 -0.000001585 0.000003625 22 6 -0.000000099 -0.000002761 -0.000001992 23 6 -0.000000596 0.000000770 0.000000141 24 6 -0.000000017 -0.000000276 -0.000001170 25 6 0.000000513 -0.000000044 0.000003774 26 6 -0.000000060 -0.000001202 -0.000001418 27 6 0.000000070 0.000001325 -0.000000371 28 6 0.000000445 -0.000000044 -0.000001644 29 6 -0.000000208 0.000002091 -0.000000518 30 6 -0.000000335 0.000001085 -0.000000160 31 6 -0.000000029 0.000002119 -0.000000424 32 1 0.000000134 -0.000001374 -0.000002032 33 1 0.000000099 -0.000001486 0.000001457 34 1 0.000000250 -0.000002557 0.000000931 35 1 -0.000000101 0.000001948 -0.000002425 36 1 -0.000000041 0.000001434 -0.000002917 37 1 0.000000214 0.000000589 -0.000004056 38 1 -0.000000189 0.000001507 0.000001694 39 1 -0.000000527 0.000002877 0.000000439 40 1 0.000000185 -0.000001600 -0.000000661 41 1 -0.000000409 0.000003447 0.000000444 42 1 0.000000346 -0.000003280 0.000003088 43 1 0.000000454 -0.000003776 -0.000001651 44 1 -0.000000571 0.000001117 0.000005855 45 1 0.000000376 -0.000002316 -0.000001777 46 1 -0.000000340 0.000001866 -0.000000426 47 1 0.000000126 -0.000000922 -0.000001391 48 1 -0.000000316 0.000003290 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000751 RMS 0.000000150 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -9.55D-12 DEPred=-6.18D-11 R= 1.54D-01 Trust test= 1.54D-01 RLast= 1.46D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00274 0.00428 0.00520 0.00556 Eigenvalues --- 0.00827 0.00921 0.01257 0.01438 0.01492 Eigenvalues --- 0.01548 0.01803 0.01886 0.02076 0.02100 Eigenvalues --- 0.02139 0.02148 0.02158 0.02183 0.02189 Eigenvalues --- 0.02194 0.02200 0.02210 0.02213 0.02235 Eigenvalues --- 0.02240 0.02255 0.02273 0.02281 0.02300 Eigenvalues --- 0.02427 0.02497 0.02514 0.02802 0.03993 Eigenvalues --- 0.04886 0.05098 0.05231 0.05588 0.05641 Eigenvalues --- 0.05724 0.05795 0.06226 0.06721 0.07082 Eigenvalues --- 0.07698 0.08250 0.08431 0.09261 0.12419 Eigenvalues --- 0.14791 0.15423 0.15784 0.15942 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16029 0.16088 0.16118 0.16270 0.17211 Eigenvalues --- 0.17506 0.19403 0.20417 0.21965 0.22184 Eigenvalues --- 0.22697 0.22746 0.23506 0.23944 0.24142 Eigenvalues --- 0.24245 0.24481 0.24916 0.24997 0.25053 Eigenvalues --- 0.25210 0.25590 0.25957 0.26170 0.27575 Eigenvalues --- 0.28610 0.29003 0.29430 0.30501 0.31621 Eigenvalues --- 0.32497 0.33061 0.33851 0.34077 0.34536 Eigenvalues --- 0.34570 0.34571 0.34724 0.34883 0.35242 Eigenvalues --- 0.35473 0.35479 0.35568 0.35573 0.35640 Eigenvalues --- 0.35646 0.35728 0.35918 0.36136 0.36339 Eigenvalues --- 0.37050 0.39966 0.40390 0.41937 0.42625 Eigenvalues --- 0.43135 0.43943 0.44703 0.45862 0.46597 Eigenvalues --- 0.46703 0.47158 0.47281 0.47501 0.47596 Eigenvalues --- 0.48023 0.49449 0.49613 0.51304 0.52443 Eigenvalues --- 0.52920 0.53905 0.54961 0.56679 0.62195 Eigenvalues --- 0.63908 0.65770 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.21967437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40492 0.59508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 0.00000 0.00000 0.00000 0.00000 3.29816 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92473 -0.00000 -0.00000 0.00000 -0.00000 2.92473 R18 2.89469 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64571 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 0.00000 1.95084 A7 1.79282 0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 0.00000 2.18028 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A40 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16007 0.00000 -0.00000 0.00000 0.00000 2.16007 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 -0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11029 -0.00000 0.00000 -0.00000 -0.00000 2.11029 A59 2.25145 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00155 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10515 0.00000 -0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00629 0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 -0.00000 0.00001 0.00001 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 0.00000 0.00000 -0.00000 0.00000 3.12619 D5 -2.89365 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 0.00000 -0.00000 0.00000 -0.81477 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02888 -0.00000 0.00001 -0.00001 -0.00000 3.02888 D9 0.01448 -0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02080 -0.00000 0.00000 -0.00000 -0.00000 -1.02080 D11 1.05557 -0.00000 0.00001 -0.00001 -0.00000 1.05556 D12 3.12572 -0.00000 0.00001 -0.00001 -0.00000 3.12571 D13 1.96478 -0.00000 0.00002 -0.00003 -0.00000 1.96477 D14 -2.24204 -0.00000 0.00002 -0.00003 -0.00001 -2.24205 D15 -0.17189 -0.00000 0.00003 -0.00003 -0.00001 -0.17190 D16 -0.02037 0.00000 0.00000 -0.00001 -0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01888 0.00000 -0.00001 0.00001 0.00000 -3.01888 D19 0.12918 0.00000 -0.00002 0.00002 0.00000 0.12919 D20 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13463 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 0.00001 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 -0.00001 0.00001 0.00000 -0.92122 D31 1.23035 -0.00000 -0.00001 0.00001 0.00000 1.23035 D32 -3.00301 -0.00000 -0.00001 0.00001 0.00000 -3.00300 D33 -2.98724 -0.00000 -0.00001 0.00001 0.00000 -2.98724 D34 -0.83568 -0.00000 -0.00001 0.00001 0.00000 -0.83567 D35 1.21416 -0.00000 -0.00001 0.00001 0.00000 1.21416 D36 1.17270 0.00000 -0.00001 0.00001 0.00000 1.17270 D37 -2.95892 0.00000 -0.00001 0.00001 0.00000 -2.95892 D38 -0.90909 0.00000 -0.00001 0.00001 0.00000 -0.90909 D39 1.29165 0.00000 -0.00000 0.00000 -0.00000 1.29165 D40 -0.78881 0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25875 0.00000 -0.00000 0.00000 0.00000 1.25875 D44 -0.85198 0.00000 -0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10779 -0.00000 -0.00000 0.00000 -0.00000 1.10779 D55 -0.99299 -0.00000 -0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 -0.00000 0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 0.00000 -0.00000 3.12278 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 -0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 -0.00000 0.00000 -0.00000 -1.03746 D63 1.86221 -0.00000 -0.00001 0.00000 -0.00000 1.86220 D64 -1.28074 -0.00000 -0.00001 0.00001 0.00000 -1.28074 D65 -2.25824 -0.00000 -0.00001 0.00001 -0.00000 -2.25824 D66 0.88200 0.00000 -0.00001 0.00002 0.00000 0.88200 D67 -0.17273 -0.00000 -0.00001 0.00001 -0.00000 -0.17273 D68 2.96751 0.00000 -0.00001 0.00002 0.00000 2.96751 D69 0.00807 0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12610 -0.00000 -0.00000 0.00000 -0.00000 -3.12610 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13865 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95463 -0.00000 -0.00003 -0.00001 -0.00003 -2.95466 D90 0.18712 -0.00000 -0.00003 -0.00001 -0.00004 0.18709 D91 0.19571 -0.00000 -0.00003 -0.00000 -0.00003 0.19568 D92 -2.94572 -0.00000 -0.00003 -0.00000 -0.00003 -2.94576 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 -0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11963 -0.00000 -0.00000 -0.00000 -0.00000 -3.11964 D105 3.13473 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.821661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752660 -1.558286 2.612190 2 9 0 -3.552790 -0.913456 1.744704 3 9 0 -6.942289 -0.983777 -1.480243 4 8 0 -0.784733 0.299761 -1.228712 5 7 0 -2.195059 2.003854 0.780002 6 7 0 1.567054 -1.040577 0.239577 7 7 0 -1.987657 2.740454 -0.330841 8 7 0 -3.818644 3.468527 0.763973 9 7 0 8.690391 0.793454 -1.725950 10 6 0 -1.505636 -0.182757 -0.121275 11 6 0 -0.868719 -1.542346 0.286347 12 6 0 -1.380637 0.832180 1.040474 13 6 0 -2.976786 -0.398539 -0.489473 14 6 0 -0.781421 -2.492683 -0.910478 15 6 0 0.496263 -1.355272 0.897791 16 6 0 -3.934131 -0.758524 0.456879 17 6 0 -3.422989 -0.244169 -1.802619 18 6 0 2.665665 -0.935749 1.068866 19 6 0 -5.270534 -0.961025 0.160323 20 6 0 -4.755781 -0.438731 -2.153990 21 6 0 -3.295977 2.440629 1.410768 22 6 0 2.411255 -1.178449 2.391191 23 6 0 -5.654903 -0.793808 -1.161554 24 6 0 3.970051 -0.574371 0.482555 25 6 0 -2.984905 3.607719 -0.295478 26 6 0 5.154751 -0.667955 1.224732 27 6 0 4.028558 -0.127790 -0.843716 28 6 0 6.371125 -0.315025 0.662381 29 6 0 5.240740 0.226127 -1.416980 30 6 0 6.415542 0.134420 -0.662820 31 6 0 7.675673 0.499506 -1.251969 32 1 0 -1.522912 -1.974281 1.051112 33 1 0 -0.335043 1.139765 1.120095 34 1 0 -1.708646 0.407022 1.988967 35 1 0 -0.118682 -2.072827 -1.667803 36 1 0 -1.769881 -2.649100 -1.348404 37 1 0 -0.384413 -3.458580 -0.591148 38 1 0 -1.020722 1.236728 -1.346108 39 1 0 -2.697606 0.027103 -2.560613 40 1 0 -5.980164 -1.235927 0.930371 41 1 0 -5.099560 -0.319880 -3.174275 42 1 0 -3.663163 1.988354 2.321572 43 1 0 3.089870 -1.147485 3.230600 44 1 0 -3.107171 4.364429 -1.056904 45 1 0 5.132897 -1.030871 2.246595 46 1 0 3.110530 -0.060470 -1.415502 47 1 0 7.286371 -0.390546 1.238530 48 1 0 5.283758 0.574039 -2.442957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439058 0.000000 3 F 8.734433 4.679096 0.000000 4 O 4.535245 4.239721 6.294937 0.000000 5 N 4.973409 3.359282 6.047383 2.987956 0.000000 6 N 2.561358 5.338012 8.681586 3.079494 4.869714 7 N 5.886420 4.484260 6.303920 2.865341 1.348914 8 N 7.041418 4.498253 5.883595 4.818349 2.186676 9 N 9.346535 12.839566 15.735298 9.500998 11.235563 10 C 3.803132 2.864723 5.660886 1.406749 2.463508 11 C 2.835255 3.118742 6.349890 2.386590 3.818167 12 C 3.568694 2.874271 6.370534 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827393 14 C 3.954200 4.150233 6.368495 2.810521 5.007488 15 C 1.745314 4.160204 7.818256 2.983639 4.305905 16 C 5.220249 1.352006 3.584996 3.725572 3.280169 17 C 6.217192 3.612242 3.610599 2.754200 3.637491 18 C 2.535546 6.255113 9.940476 4.325575 5.687824 19 C 6.530485 2.337343 2.342379 4.862243 4.316602 20 C 7.369721 4.107598 2.351984 4.143758 4.596936 21 C 5.816030 3.380437 5.777551 4.225697 1.341886 22 C 1.715825 6.004832 10.124954 5.050064 5.825900 23 C 7.475456 3.588807 1.339781 4.991889 4.854593 24 C 3.981839 7.635518 11.095015 5.128402 6.689118 25 C 7.007962 4.992580 6.176277 4.080964 2.086360 26 C 4.700654 8.726507 12.399800 6.498718 7.833011 27 C 4.972034 8.049474 11.022585 4.847556 6.775971 28 C 6.075739 10.000681 13.501299 7.427011 8.875277 29 C 6.289770 9.413876 12.243124 6.028864 7.954757 30 C 6.757158 10.308339 13.429453 7.224371 8.928548 31 C 8.191114 11.707044 14.694797 8.462795 10.189372 32 H 2.790742 2.393079 6.062880 3.303599 4.043616 33 H 3.269393 3.867783 7.411268 2.534703 2.078935 34 H 3.210742 2.281270 6.431234 3.349414 2.061084 35 H 4.397992 4.978197 6.912512 2.503118 5.188681 36 H 4.820726 3.969703 5.435484 3.111370 5.134283 37 H 3.894281 4.687481 7.065471 3.832998 5.915798 38 H 5.159953 4.537376 6.325630 0.973334 2.547135 39 H 6.416829 4.489070 4.495154 2.346782 3.914052 40 H 6.947183 2.580557 2.607743 5.832022 4.984557 41 H 8.322578 5.190490 2.589625 4.773563 5.428828 42 H 5.671208 2.960652 5.834384 4.872496 2.128852 43 H 2.452293 6.810844 11.084362 6.082149 6.623205 44 H 7.964867 5.991966 6.594745 4.684524 3.127058 45 H 4.426998 8.700968 12.637313 6.990472 8.065940 46 H 4.901562 7.423902 10.095339 3.916342 6.101716 47 H 6.777902 10.863566 14.498222 8.467971 9.789838 48 H 7.115629 9.891094 12.362437 6.194853 8.268285 6 7 8 9 10 6 N 0.000000 7 N 5.220876 0.000000 8 N 7.043632 2.254157 0.000000 9 N 7.613731 10.943393 13.031948 0.000000 10 C 3.210529 2.970089 4.411978 10.367591 0.000000 11 C 2.487358 4.469376 5.834298 10.043997 1.555731 12 C 3.582951 2.427033 3.601480 10.444146 1.547703 13 C 4.646527 3.294969 4.151391 11.792911 1.531801 14 C 2.991083 5.401547 6.896704 10.058773 2.546190 15 C 1.295712 4.945136 6.473435 8.868188 2.533947 16 C 5.512696 4.080700 4.239765 12.905500 2.561905 17 C 5.450262 3.624125 4.530789 12.157981 2.550868 18 C 1.380454 6.093198 7.844544 6.862831 4.402634 19 C 6.838510 4.971868 4.700352 14.196607 3.854796 20 C 6.787461 4.592777 4.965823 13.509294 3.841990 21 C 6.094223 2.198817 1.322156 12.499008 3.526277 22 C 2.315411 6.489815 7.940647 7.763169 4.758774 23 C 7.360756 5.160406 5.024640 14.443871 4.321109 24 C 2.459833 6.866146 8.779976 5.387954 5.522782 25 C 6.527884 1.322082 1.355334 12.094580 4.072627 26 C 3.739111 8.065424 9.891643 4.831458 6.812335 27 C 2.840019 6.684663 8.780475 4.833188 5.581420 28 C 4.876913 8.954980 10.870003 3.508824 7.916753 29 C 4.224298 7.729894 9.866213 3.509617 6.881833 30 C 5.069790 8.804282 10.857742 2.596056 7.946001 31 C 6.473931 9.962443 12.041529 1.157893 9.275796 32 H 3.328405 4.935029 5.914135 10.940017 2.141108 33 H 3.024431 2.720028 4.205404 9.469866 2.158785 34 H 3.985739 3.302161 3.914782 11.049430 2.200494 35 H 2.746879 5.333686 7.092944 9.263839 2.808515 36 H 4.030405 5.489094 6.788588 11.018666 2.767403 37 H 3.216374 6.408290 7.849529 10.085615 3.494129 38 H 3.794351 2.055949 4.154725 9.728642 1.936568 39 H 5.212326 3.583041 4.914570 11.444231 2.723088 40 H 7.581284 5.774286 5.179937 15.046582 4.715562 41 H 7.524463 5.209098 5.612716 13.910424 4.717616 42 H 6.392519 3.226185 2.154345 13.054521 3.916139 43 H 3.358067 7.319919 8.667144 7.726607 5.769267 44 H 7.262462 2.101850 2.150449 12.344309 4.910929 45 H 4.091877 8.459809 10.127825 5.636048 7.099031 46 H 2.466215 5.917193 8.075728 5.653354 4.795724 47 H 5.842177 9.913309 11.766011 3.487301 8.898969 48 H 4.859719 7.875777 10.075524 3.488178 7.215180 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901280 3.063056 0.000000 15 C 1.507328 2.885838 3.860300 2.489180 0.000000 16 C 3.168629 3.064516 1.393442 3.849227 4.492094 17 C 3.545890 3.662363 1.395449 3.581844 4.887463 18 C 3.670445 4.415760 5.878288 4.268987 2.216206 19 C 4.441823 4.372820 2.449470 4.862584 5.827113 20 C 4.720430 4.817822 2.436607 4.643336 6.143076 21 C 4.797916 2.528390 3.431278 6.004060 5.390093 22 C 3.914207 4.499501 6.159341 4.777176 2.434893 23 C 5.056114 5.075640 2.789308 5.167208 6.510990 24 C 4.938538 5.560532 7.016716 5.310080 3.584610 25 C 5.598208 3.473047 4.010960 6.515249 6.178487 26 C 6.158516 6.707880 8.314625 6.567107 4.720255 27 C 5.221239 5.807849 7.019519 5.360325 4.125126 28 C 7.352758 7.845307 9.418980 7.640353 5.970890 29 C 6.584398 7.088654 8.293263 6.626832 5.510812 30 C 7.534780 8.010523 9.409034 7.665461 6.300202 31 C 8.918643 9.347872 10.717405 8.977319 7.720465 32 H 1.095172 2.810085 2.640098 2.160181 2.117486 33 H 2.858962 1.092801 3.454837 4.185351 2.639261 34 H 2.721108 1.089949 2.898236 4.204142 3.026214 35 H 2.159321 4.167297 3.515745 1.090433 2.734102 36 H 2.170117 4.239996 2.694329 1.092382 3.443079 37 H 2.162523 4.697369 4.011806 1.092037 2.723313 38 H 3.226649 2.447238 2.689630 3.762385 3.748971 39 H 3.730038 3.917957 2.132776 3.569878 4.906355 40 H 5.160963 5.044288 3.425997 5.656420 6.477609 41 H 5.600924 5.737748 3.423524 5.337806 6.997642 42 H 4.941346 2.861447 3.751046 6.231394 5.523388 43 H 4.949239 5.357346 7.155710 5.826232 3.494563 44 H 6.457940 4.456086 4.798421 7.242275 7.037084 45 H 6.334317 6.881265 8.582126 6.861718 4.839720 46 H 4.574567 5.196078 6.166623 4.617141 3.723201 47 H 8.290886 8.755074 10.407616 8.609674 6.866758 48 H 7.055576 7.524300 8.543922 6.967042 6.148410 16 17 18 19 20 16 C 0.000000 17 C 2.373006 0.000000 18 C 6.630479 6.767231 0.000000 19 C 1.383808 2.789345 7.988075 0.000000 20 C 2.755723 1.391995 8.106274 2.427716 0.000000 21 C 3.398783 4.189287 6.859884 4.127195 4.809286 22 C 6.646942 7.245642 1.368274 8.002121 8.518935 23 C 2.362547 2.386317 8.615497 1.386744 1.385435 24 C 7.906369 7.745197 1.475051 9.254282 9.116463 25 C 4.531131 4.159379 7.377905 5.128867 4.792059 26 C 9.121710 9.106156 2.508298 10.483579 10.473154 27 C 8.092824 7.513893 2.483595 9.390181 8.886963 28 C 10.316842 10.099797 3.779015 11.670373 11.478470 29 C 9.415899 8.685050 3.763030 10.695050 10.045678 30 C 10.448292 9.911567 4.266799 11.766135 11.284970 31 C 11.802133 11.137170 5.704946 13.104655 12.499398 32 H 2.764988 3.840229 4.315442 3.983072 4.804376 33 H 4.122717 4.471346 3.648922 5.449179 5.723129 34 H 2.942546 4.211786 4.667357 4.231139 5.211950 35 H 4.560627 3.778969 4.066312 5.578506 4.940580 36 H 3.393715 2.953433 5.334120 4.168984 3.801354 37 H 4.581393 4.586180 4.292237 5.538652 5.538124 38 H 3.964813 2.858731 4.913370 5.016010 4.172589 39 H 3.354320 1.083662 6.547128 3.872964 2.149052 40 H 2.153685 3.871946 8.652148 1.082645 3.412904 41 H 3.838738 2.167502 8.870302 3.399977 1.083186 42 H 3.331042 4.695827 7.083341 3.994180 5.207226 43 H 7.561840 8.280495 2.213115 8.908295 9.542032 44 H 5.405558 4.679210 8.120125 5.875564 5.195369 45 H 9.245987 9.498327 2.735568 10.610787 10.839822 46 H 7.322591 6.547555 2.671348 8.575340 7.909949 47 H 11.253714 11.133751 4.655852 12.616016 12.510993 48 H 9.754704 8.768520 4.633224 10.978460 10.094630 21 22 23 24 25 21 C 0.000000 22 C 6.828723 0.000000 23 C 4.758461 8.822294 0.000000 24 C 7.921298 2.537252 9.766831 0.000000 25 C 2.090487 7.697022 5.220385 8.152706 0.000000 26 C 9.006260 3.024567 11.070629 1.401107 9.319143 27 C 8.082592 3.766189 9.711541 1.400661 7.965128 28 C 10.080008 4.406229 12.172975 2.421725 10.190226 29 C 9.261518 4.947827 10.946258 2.421504 8.964049 30 C 10.194703 5.204318 12.116352 2.791898 10.028317 31 C 11.455794 6.618326 13.393472 4.230061 11.145572 32 H 4.771220 4.231646 4.833504 5.696985 5.925322 33 H 3.247132 3.812081 6.102912 4.677452 3.887982 34 H 2.643765 4.432729 5.190445 5.956509 4.134246 35 H 6.320133 4.865792 5.704553 4.856660 6.509002 36 H 5.987265 5.799077 4.309341 6.372106 6.460087 37 H 6.876448 4.680716 5.933333 5.332246 7.535420 38 H 3.771807 5.619515 5.062882 5.615327 3.253220 39 H 4.685618 7.216245 3.372961 7.353930 4.246668 40 H 4.577412 8.517818 2.162733 9.982233 5.825392 41 H 5.647649 9.387433 2.141042 9.782383 5.308981 42 H 1.081177 6.850697 4.882583 8.259267 3.151401 43 H 7.547543 1.079854 9.792199 2.941926 8.482222 44 H 3.134655 8.547859 5.754068 8.766342 1.080431 45 H 9.154007 2.729473 11.315844 2.161584 9.689033 46 H 7.435498 4.028620 8.799721 2.146040 7.201694 47 H 10.955881 5.071112 13.168129 3.406358 11.128271 48 H 9.588911 5.889947 11.098077 3.406360 9.065631 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427830 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806454 6.149693 8.075893 7.528629 8.390663 33 H 5.780713 4.950179 6.877398 6.193613 7.054070 34 H 6.988981 6.420719 8.219725 7.741264 8.550363 35 H 6.176530 4.654233 7.115983 5.837080 6.969793 36 H 7.648301 6.342998 8.704432 7.577628 8.672898 37 H 6.462766 5.534642 7.555829 6.775058 7.691175 38 H 6.955106 5.254478 7.815456 6.342889 7.548509 39 H 8.744796 6.943560 9.630505 8.022771 9.309275 40 H 11.153277 10.224964 12.388471 11.556659 12.572575 41 H 11.163482 9.422895 12.095311 10.502762 11.794548 42 H 9.274409 8.582523 10.428106 9.816400 10.673517 43 H 2.918423 4.303599 4.249161 5.302174 5.278456 44 H 9.939322 8.434698 10.709404 9.324314 10.427385 45 H 1.084615 3.403696 2.134333 3.874720 3.386411 46 H 3.393923 1.083627 3.874774 2.149403 3.395235 47 H 2.149640 3.875324 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379033 3.333627 0.000000 34 H 9.928628 2.566061 1.782873 0.000000 35 H 8.218380 3.061710 4.259100 4.695700 0.000000 36 H 9.956983 2.504806 4.744233 4.525668 1.777798 37 H 9.003783 2.489245 4.906686 4.832542 1.774855 38 H 8.728094 4.038494 2.561584 3.504908 3.445332 39 H 10.466166 4.293018 4.513018 4.671302 3.443496 40 H 13.937583 4.519607 6.127585 4.697422 6.465902 41 H 12.945008 5.777832 6.578206 6.219787 5.491031 42 H 11.981488 4.679446 3.638686 2.536016 6.706090 43 H 6.620845 5.168318 4.627719 5.194603 5.928357 44 H 11.456239 6.865337 4.777288 5.185970 7.123379 45 H 4.587779 6.827811 5.989911 6.995757 6.632290 46 H 4.602265 5.587095 4.443173 5.918903 3.813272 47 H 2.673263 8.952475 7.774435 9.061435 8.130907 48 H 2.673062 8.064317 6.677298 8.280312 6.065733 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957386 4.797996 0.000000 39 H 3.080940 4.623813 2.397948 0.000000 40 H 4.991629 6.210285 5.991031 4.955543 0.000000 41 H 4.454866 6.225479 4.733090 2.503270 4.296828 42 H 6.209607 6.993085 4.582501 5.349256 4.207127 43 H 6.843925 5.658406 6.597552 8.271196 9.357585 44 H 7.145832 8.296374 3.770866 4.608827 6.600556 45 H 7.949279 6.662377 7.477737 9.249073 11.192615 46 H 5.524846 4.943818 4.330679 5.920591 9.461794 47 H 9.685505 8.461766 8.850772 10.690544 13.297015 48 H 7.832018 7.198567 6.433405 8.000948 11.896692 41 42 43 44 45 41 H 0.000000 42 H 6.131518 0.000000 43 H 10.429483 7.500885 0.000000 44 H 5.513223 4.167609 9.336339 0.000000 45 H 11.601488 9.300109 2.270644 10.388508 0.000000 46 H 8.400366 8.002895 4.771613 7.639904 4.294485 47 H 13.148732 11.257196 4.706583 11.657810 2.462450 48 H 10.447354 10.234668 6.321870 9.311063 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486199 4.300492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893662 0.0618309 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985801906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000459 -0.000003216 -0.000001623 2 9 0.000000442 -0.000002388 -0.000000369 3 9 -0.000000094 0.000001278 -0.000000155 4 8 -0.000000200 0.000001465 0.000000667 5 7 -0.000000047 -0.000001036 0.000002938 6 7 -0.000000395 -0.000000425 -0.000000993 7 7 -0.000000379 0.000000529 0.000003624 8 7 -0.000000363 -0.000001926 0.000004964 9 7 -0.000000306 0.000002747 -0.000000098 10 6 -0.000000052 0.000000078 -0.000000149 11 6 0.000000408 -0.000000609 -0.000001523 12 6 0.000000125 -0.000001561 0.000001214 13 6 0.000000062 0.000000232 0.000000432 14 6 -0.000000005 0.000001171 -0.000002626 15 6 0.000000322 -0.000000688 -0.000002303 16 6 0.000000277 -0.000000823 -0.000000619 17 6 -0.000000325 0.000001920 0.000000166 18 6 0.000000727 -0.000000883 -0.000001284 19 6 -0.000000141 -0.000000605 -0.000000531 20 6 -0.000000131 0.000002254 0.000000146 21 6 -0.000000373 -0.000001397 0.000003678 22 6 0.000000304 -0.000002772 -0.000001909 23 6 -0.000000188 0.000000861 0.000000203 24 6 -0.000000010 -0.000000393 -0.000001165 25 6 0.000000423 -0.000000046 0.000004709 26 6 -0.000000024 -0.000001123 -0.000001501 27 6 0.000000022 0.000001319 -0.000000440 28 6 0.000000304 -0.000000195 -0.000001643 29 6 -0.000000152 0.000002134 -0.000000242 30 6 -0.000000064 0.000001205 -0.000000425 31 6 -0.000000411 0.000002027 -0.000000241 32 1 0.000000161 -0.000001456 -0.000002038 33 1 0.000000067 -0.000001425 0.000001516 34 1 0.000000187 -0.000002511 0.000000900 35 1 -0.000000083 0.000001972 -0.000002433 36 1 -0.000000040 0.000001449 -0.000002932 37 1 0.000000188 0.000000637 -0.000004104 38 1 -0.000000269 0.000001576 0.000001735 39 1 -0.000000429 0.000002902 0.000000493 40 1 0.000000249 -0.000001609 -0.000000571 41 1 -0.000000382 0.000003456 0.000000453 42 1 0.000000195 -0.000003235 0.000003154 43 1 0.000000566 -0.000003794 -0.000001634 44 1 -0.000000573 0.000001006 0.000005907 45 1 0.000000398 -0.000002438 -0.000001773 46 1 -0.000000221 0.000001977 -0.000000380 47 1 0.000000147 -0.000001022 -0.000001356 48 1 -0.000000374 0.000003380 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000001618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000127 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -7.59D-11 DEPred=-3.82D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 7.24D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00228 0.00262 0.00398 0.00519 0.00571 Eigenvalues --- 0.00879 0.00943 0.01222 0.01431 0.01497 Eigenvalues --- 0.01556 0.01803 0.01899 0.02074 0.02101 Eigenvalues --- 0.02147 0.02149 0.02169 0.02184 0.02190 Eigenvalues --- 0.02196 0.02201 0.02211 0.02215 0.02236 Eigenvalues --- 0.02255 0.02268 0.02274 0.02281 0.02299 Eigenvalues --- 0.02439 0.02505 0.02526 0.02802 0.03997 Eigenvalues --- 0.04883 0.05067 0.05137 0.05567 0.05638 Eigenvalues --- 0.05722 0.05786 0.06065 0.06621 0.06993 Eigenvalues --- 0.07703 0.08237 0.08397 0.09268 0.12412 Eigenvalues --- 0.14669 0.14762 0.15772 0.15934 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16031 0.16063 0.16171 0.16260 0.17194 Eigenvalues --- 0.17457 0.19219 0.20495 0.21503 0.22005 Eigenvalues --- 0.22482 0.22730 0.23489 0.23982 0.24081 Eigenvalues --- 0.24178 0.24555 0.24897 0.24996 0.25050 Eigenvalues --- 0.25183 0.25518 0.25947 0.26161 0.27585 Eigenvalues --- 0.28198 0.28771 0.29464 0.30619 0.31539 Eigenvalues --- 0.32581 0.32753 0.33827 0.34051 0.34525 Eigenvalues --- 0.34558 0.34574 0.34733 0.34878 0.35238 Eigenvalues --- 0.35468 0.35480 0.35532 0.35601 0.35631 Eigenvalues --- 0.35679 0.35722 0.35939 0.36172 0.36258 Eigenvalues --- 0.36984 0.39936 0.40268 0.41934 0.42628 Eigenvalues --- 0.43165 0.43611 0.44449 0.45861 0.46387 Eigenvalues --- 0.46690 0.46870 0.47302 0.47498 0.47628 Eigenvalues --- 0.48096 0.49150 0.49524 0.50817 0.52335 Eigenvalues --- 0.52955 0.53844 0.54764 0.56702 0.61578 Eigenvalues --- 0.64210 0.66601 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22309825D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27715336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 0.00000 0.00000 -0.00000 -0.00000 3.29816 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92473 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92877 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92044 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16007 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11029 -0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00155 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00001 -0.00001 -3.13652 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81477 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02888 -0.00000 0.00000 -0.00003 -0.00003 3.02884 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01449 D10 -1.02080 -0.00000 0.00000 -0.00001 -0.00001 -1.02081 D11 1.05556 -0.00000 0.00000 -0.00002 -0.00002 1.05555 D12 3.12571 0.00000 0.00000 -0.00001 -0.00001 3.12570 D13 1.96477 -0.00000 0.00000 -0.00005 -0.00005 1.96472 D14 -2.24205 -0.00000 0.00000 -0.00006 -0.00006 -2.24211 D15 -0.17190 -0.00000 0.00000 -0.00006 -0.00006 -0.17196 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01888 0.00000 0.00000 0.00004 0.00004 -3.01884 D19 0.12919 0.00000 0.00000 0.00004 0.00004 0.12923 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D22 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13210 D28 -0.00735 0.00000 0.00000 0.00001 0.00001 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00000 -0.00000 -0.92122 D31 1.23035 -0.00000 0.00000 -0.00000 -0.00000 1.23035 D32 -3.00300 0.00000 0.00000 0.00000 0.00000 -3.00300 D33 -2.98724 -0.00000 0.00000 0.00000 0.00000 -2.98724 D34 -0.83567 -0.00000 0.00000 0.00000 0.00000 -0.83567 D35 1.21416 -0.00000 0.00000 0.00000 0.00000 1.21416 D36 1.17270 -0.00000 0.00000 -0.00000 -0.00000 1.17270 D37 -2.95892 -0.00000 0.00000 -0.00000 -0.00000 -2.95892 D38 -0.90909 0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29165 0.00000 0.00000 0.00001 0.00001 1.29166 D40 -0.78881 0.00000 0.00000 0.00001 0.00001 -0.78880 D41 -2.89954 -0.00000 0.00000 0.00001 0.00001 -2.89953 D42 -2.94397 0.00000 0.00000 0.00001 0.00001 -2.94396 D43 1.25875 0.00000 0.00000 0.00001 0.00001 1.25876 D44 -0.85198 0.00000 0.00000 0.00001 0.00001 -0.85197 D45 -0.83172 -0.00000 0.00000 0.00001 0.00001 -0.83172 D46 -2.91218 -0.00000 0.00000 0.00001 0.00001 -2.91218 D47 1.26027 -0.00000 0.00000 0.00001 0.00001 1.26028 D48 -3.03995 0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10779 0.00000 0.00000 0.00000 0.00000 1.10779 D55 -0.99299 0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08618 D57 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12278 -0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02958 -0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12666 D61 1.05574 -0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 0.00000 0.00000 -1.03745 D63 1.86220 0.00000 0.00000 0.00003 0.00003 1.86223 D64 -1.28074 0.00000 0.00000 0.00001 0.00001 -1.28073 D65 -2.25824 0.00000 0.00000 0.00003 0.00003 -2.25822 D66 0.88200 -0.00000 0.00000 0.00001 0.00001 0.88201 D67 -0.17273 0.00000 0.00000 0.00003 0.00003 -0.17271 D68 2.96751 -0.00000 0.00000 0.00001 0.00001 2.96753 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12610 -0.00000 0.00000 0.00000 0.00000 -3.12610 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95466 0.00000 0.00000 0.00006 0.00006 -2.95460 D90 0.18709 0.00000 0.00000 0.00006 0.00006 0.18715 D91 0.19568 0.00000 0.00000 0.00006 0.00006 0.19574 D92 -2.94576 0.00000 0.00000 0.00006 0.00006 -2.94570 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13307 D102 0.02211 0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00001 0.00001 -3.11963 D105 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01113 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.143944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752673 -1.558297 2.612200 2 9 0 -3.552785 -0.913429 1.744717 3 9 0 -6.942285 -0.983782 -1.480229 4 8 0 -0.784730 0.299761 -1.228709 5 7 0 -2.195060 2.003867 0.779987 6 7 0 1.567055 -1.040561 0.239589 7 7 0 -1.987654 2.740461 -0.330860 8 7 0 -3.818694 3.468485 0.763899 9 7 0 8.690391 0.793456 -1.725952 10 6 0 -1.505633 -0.182749 -0.121268 11 6 0 -0.868716 -1.542334 0.286364 12 6 0 -1.380631 0.832201 1.040471 13 6 0 -2.976782 -0.398533 -0.489465 14 6 0 -0.781421 -2.492681 -0.910453 15 6 0 0.496267 -1.355259 0.897806 16 6 0 -3.934128 -0.758510 0.456890 17 6 0 -3.422985 -0.244175 -1.802611 18 6 0 2.665672 -0.935750 1.068872 19 6 0 -5.270530 -0.961014 0.160337 20 6 0 -4.755777 -0.438741 -2.153980 21 6 0 -3.296010 2.440613 1.410719 22 6 0 2.411269 -1.178467 2.391196 23 6 0 -5.654900 -0.793809 -1.161542 24 6 0 3.970056 -0.574371 0.482559 25 6 0 -2.984929 3.607695 -0.295530 26 6 0 5.154769 -0.668045 1.224704 27 6 0 4.028549 -0.127700 -0.843681 28 6 0 6.371142 -0.315113 0.662352 29 6 0 5.240729 0.226221 -1.416947 30 6 0 6.415544 0.134423 -0.662818 31 6 0 7.675673 0.499509 -1.251969 32 1 0 -1.522910 -1.974262 1.051132 33 1 0 -0.335039 1.139791 1.120080 34 1 0 -1.708632 0.407052 1.988971 35 1 0 -0.118678 -2.072834 -1.667780 36 1 0 -1.769880 -2.649098 -1.348379 37 1 0 -0.384416 -3.458577 -0.591114 38 1 0 -1.020717 1.236726 -1.346113 39 1 0 -2.697603 0.027090 -2.560609 40 1 0 -5.980162 -1.235909 0.930386 41 1 0 -5.099556 -0.319899 -3.174267 42 1 0 -3.663204 1.988336 2.321520 43 1 0 3.089889 -1.147516 3.230601 44 1 0 -3.107200 4.364393 -1.056969 45 1 0 5.132925 -1.031036 2.246541 46 1 0 3.110509 -0.060311 -1.415443 47 1 0 7.286399 -0.390706 1.238474 48 1 0 5.283736 0.574204 -2.442900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734439 4.679096 0.000000 4 O 4.535259 4.239720 6.294937 0.000000 5 N 4.973444 3.359277 6.047378 2.987955 0.000000 6 N 2.561358 5.338009 8.681583 3.079489 4.869710 7 N 5.886452 4.484258 6.303920 2.865341 1.348914 8 N 7.041460 4.498209 5.883503 4.818324 2.186677 9 N 9.346533 12.839562 15.735295 9.500994 11.235562 10 C 3.803147 2.864721 5.660885 1.406749 2.463506 11 C 2.835255 3.118740 6.349888 2.386590 3.818166 12 C 3.568725 2.874272 6.370535 2.405779 1.450499 13 C 4.987406 2.363994 4.129085 2.416442 2.827388 14 C 3.954188 4.150232 6.368491 2.810521 5.007485 15 C 1.745313 4.160203 7.818254 2.983640 4.305908 16 C 5.220260 1.352006 3.584995 3.725572 3.280164 17 C 6.217202 3.612241 3.610599 2.754200 3.637486 18 C 2.535546 6.255115 9.940476 4.325579 5.687839 19 C 6.530494 2.337343 2.342379 4.862243 4.316597 20 C 7.369729 4.107598 2.351984 4.143758 4.596931 21 C 5.816070 3.380397 5.777489 4.225679 1.341887 22 C 1.715825 6.004842 10.124960 5.050077 5.825934 23 C 7.475464 3.588807 1.339781 4.991889 4.854588 24 C 3.981838 7.635518 11.095014 5.128404 6.689127 25 C 7.007998 4.992558 6.176232 4.080948 2.086359 26 C 4.700654 8.726519 12.399802 6.498733 7.833063 27 C 4.972031 8.049460 11.022580 4.847537 6.775926 28 C 6.075739 10.000691 13.501300 7.427023 8.875321 29 C 6.289767 9.413862 12.243118 6.028846 7.954715 30 C 6.757156 10.308337 13.429451 7.224369 8.928550 31 C 8.191111 11.707041 14.694794 8.462792 10.189372 32 H 2.790741 2.393077 6.062877 3.303599 4.043614 33 H 3.269437 3.867787 7.411267 2.534696 2.078935 34 H 3.210769 2.281279 6.431244 3.349414 2.061085 35 H 4.397981 4.978197 6.912512 2.503120 5.188681 36 H 4.820717 3.969703 5.435480 3.111368 5.134278 37 H 3.894259 4.687477 7.065464 3.832999 5.915796 38 H 5.159972 4.537375 6.325632 0.973334 2.547134 39 H 6.416839 4.489070 4.495154 2.346784 3.914050 40 H 6.947193 2.580559 2.607741 5.832023 4.984553 41 H 8.322585 5.190490 2.589625 4.773563 5.428823 42 H 5.671249 2.960597 5.834308 4.872476 2.128852 43 H 2.452293 6.810857 11.084370 6.082165 6.623248 44 H 7.964902 5.991944 6.594695 4.684506 3.127057 45 H 4.426999 8.700990 12.637316 6.990495 8.066026 46 H 4.901557 7.423875 10.095330 3.916300 6.101623 47 H 6.777903 10.863583 14.498226 8.467990 9.789906 48 H 7.115626 9.891071 12.362429 6.194824 8.268211 6 7 8 9 10 6 N 0.000000 7 N 5.220871 0.000000 8 N 7.043628 2.254157 0.000000 9 N 7.613730 10.943388 13.031974 0.000000 10 C 3.210525 2.970089 4.411948 10.367588 0.000000 11 C 2.487357 4.469376 5.834271 10.043996 1.555731 12 C 3.582946 2.427031 3.601477 10.444141 1.547704 13 C 4.646523 3.294968 4.151333 11.792907 1.531800 14 C 2.991085 5.401546 6.896665 10.058775 2.546190 15 C 1.295713 4.945139 6.473432 8.868188 2.533948 16 C 5.512693 4.080700 4.239702 12.905497 2.561905 17 C 5.450258 3.624124 4.530718 12.157978 2.550868 18 C 1.380454 6.093210 7.844571 6.862830 4.402638 19 C 6.838507 4.971868 4.700274 14.196604 3.854796 20 C 6.787457 4.592777 4.965738 13.509291 3.841990 21 C 6.094220 2.198818 1.322156 12.499025 3.526253 22 C 2.315411 6.489846 7.940699 7.763167 4.758787 23 C 7.360753 5.160406 5.024552 14.443868 4.321109 24 C 2.459833 6.866153 8.780004 5.387953 5.522784 25 C 6.527878 1.322082 1.355335 12.094592 4.072610 26 C 3.739106 8.065476 9.891727 4.831457 6.812350 27 C 2.840025 6.684611 8.780437 4.833187 5.581404 28 C 4.876910 8.955025 10.870082 3.508823 7.916764 29 C 4.224301 7.729845 9.866180 3.509617 6.881819 30 C 5.069790 8.804281 10.857768 2.596056 7.946000 31 C 6.473930 9.962439 12.041554 1.157893 9.275793 32 H 3.328406 4.935028 5.914104 10.940017 2.141107 33 H 3.024427 2.720020 4.205418 9.469858 2.158784 34 H 3.985731 3.302161 3.914784 11.049418 2.200497 35 H 2.746879 5.333688 7.092911 9.263838 2.808516 36 H 4.030406 5.489091 6.788533 11.018667 2.767401 37 H 3.216381 6.408289 7.849491 10.085622 3.494128 38 H 3.794345 2.055949 4.154705 9.728637 1.936569 39 H 5.212322 3.583043 4.914509 11.444229 2.723089 40 H 7.581283 5.774286 5.179863 15.046580 4.715563 41 H 7.524459 5.209099 5.612630 13.910421 4.717616 42 H 6.392516 3.226186 2.154345 13.054542 3.916112 43 H 3.358067 7.319960 8.667215 7.726604 5.769283 44 H 7.262454 2.101849 2.150450 12.344321 4.910911 45 H 4.091867 8.459895 10.127952 5.636048 7.099054 46 H 2.466226 5.917087 8.075630 5.653354 4.795690 47 H 5.842172 9.913379 11.766124 3.487299 8.898987 48 H 4.859725 7.875690 10.075448 3.488178 7.215156 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063054 0.000000 15 C 1.507328 2.885841 3.860300 2.489179 0.000000 16 C 3.168628 3.064518 1.393442 3.849225 4.492094 17 C 3.545888 3.662364 1.395449 3.581842 4.887463 18 C 3.670444 4.415770 5.878291 4.268982 2.216206 19 C 4.441821 4.372821 2.449470 4.862581 5.827112 20 C 4.720428 4.817823 2.436607 4.643333 6.143075 21 C 4.797895 2.528388 3.431232 6.004031 5.390091 22 C 3.914208 4.499528 6.159351 4.777166 2.434893 23 C 5.056112 5.075642 2.789309 5.167205 6.510990 24 C 4.938538 5.560536 7.016716 5.310078 3.584610 25 C 5.598192 3.473045 4.010927 6.515226 6.178486 26 C 6.158510 6.707916 8.314634 6.567080 4.720251 27 C 5.221245 5.807811 7.019507 5.360354 4.125130 28 C 7.352753 7.845336 9.418987 7.640331 5.970888 29 C 6.584404 7.088619 8.293252 6.626858 5.510815 30 C 7.534780 8.010520 9.409032 7.665461 6.300202 31 C 8.918642 9.347867 10.717402 8.977320 7.720465 32 H 1.095172 2.810087 2.640096 2.160181 2.117486 33 H 2.858966 1.092801 3.454835 4.185352 2.639270 34 H 2.721110 1.089949 2.898244 4.204145 3.026212 35 H 2.159321 4.167298 3.515746 1.090433 2.734100 36 H 2.170117 4.239996 2.694326 1.092382 3.443079 37 H 2.162522 4.697370 4.011803 1.092037 2.723312 38 H 3.226649 2.447236 2.689630 3.762385 3.748973 39 H 3.730037 3.917959 2.132776 3.569876 4.906356 40 H 5.160963 5.044291 3.425998 5.656419 6.477610 41 H 5.600922 5.737748 3.423524 5.337802 6.997641 42 H 4.941320 2.861445 3.750993 6.231359 5.523385 43 H 4.949239 5.357378 7.155723 5.826220 3.494563 44 H 6.457923 4.456083 4.798388 7.242249 7.037082 45 H 6.334305 6.881328 8.582141 6.861669 4.839712 46 H 4.574579 5.196002 6.166599 4.617202 3.723207 47 H 8.290879 8.755120 10.407628 8.609640 6.866755 48 H 7.055585 7.524243 8.543903 6.967087 6.148415 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630481 6.767232 0.000000 19 C 1.383807 2.789345 7.988077 0.000000 20 C 2.755722 1.391995 8.106275 2.427716 0.000000 21 C 3.398731 4.189236 6.859907 4.127136 4.809228 22 C 6.646951 7.245650 1.368274 8.002128 8.518942 23 C 2.362546 2.386317 8.615497 1.386745 1.385434 24 C 7.906370 7.745197 1.475051 9.254282 9.116463 25 C 4.531099 4.159337 7.377925 5.128829 4.792012 26 C 9.121720 9.106161 2.508298 10.483586 10.473157 27 C 8.092813 7.513885 2.483594 9.390172 8.886957 28 C 10.316850 10.099801 3.779015 11.670378 11.478473 29 C 9.415888 8.685041 3.763029 10.695041 10.045672 30 C 10.448291 9.911565 4.266798 11.766133 11.284968 31 C 11.802131 11.137167 5.704944 13.104652 12.499396 32 H 2.764986 3.840227 4.315442 3.983070 4.804373 33 H 4.122719 4.471342 3.648938 5.449180 5.723125 34 H 2.942557 4.211793 4.667358 4.231149 5.211958 35 H 4.560627 3.778970 4.066304 5.578506 4.940580 36 H 3.393713 2.953429 5.334115 4.168980 3.801349 37 H 4.581389 4.586176 4.292231 5.538646 5.538119 38 H 3.964814 2.858732 4.913376 5.016011 4.172591 39 H 3.354320 1.083662 6.547130 3.872964 2.149052 40 H 2.153686 3.871946 8.652150 1.082645 3.412904 41 H 3.838738 2.167502 8.870302 3.399977 1.083186 42 H 3.330977 4.695771 7.083365 3.994105 5.207160 43 H 7.561852 8.280506 2.213115 8.908306 9.542042 44 H 5.405526 4.679166 8.120145 5.875525 5.195318 45 H 9.246003 9.498336 2.735567 10.610798 10.839827 46 H 7.322569 6.547538 2.671346 8.575323 7.909938 47 H 11.253727 11.133759 4.655853 12.616026 12.510998 48 H 9.754687 8.768506 4.633224 10.978445 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828771 0.000000 23 C 4.758400 8.822301 0.000000 24 C 7.921321 2.537251 9.766831 0.000000 25 C 2.090487 7.697064 5.220340 8.152724 0.000000 26 C 9.006333 3.024570 11.070634 1.401107 9.319214 27 C 8.082556 3.766183 9.711535 1.400661 7.965081 28 C 10.080075 4.406231 12.172978 2.421725 10.190291 29 C 9.261487 4.947822 10.946251 2.421504 8.964006 30 C 10.194722 5.204315 12.116350 2.791897 10.028331 31 C 11.455812 6.618323 13.393469 4.230060 11.145584 32 H 4.771195 4.231646 4.833502 5.696985 5.925305 33 H 3.247147 3.812120 6.102912 4.677459 3.887984 34 H 2.643768 4.432747 5.190456 5.956506 4.134246 35 H 6.320110 4.865780 5.704553 4.856655 6.508984 36 H 5.987224 5.799068 4.309336 6.372103 6.460054 37 H 6.876420 4.680697 5.933327 5.332246 7.535399 38 H 3.771794 5.619535 5.062883 5.615330 3.253206 39 H 4.685577 7.216254 3.372961 7.353931 4.246631 40 H 4.577357 8.517827 2.162733 9.982235 5.825357 41 H 5.647593 9.387439 2.141041 9.782382 5.308933 42 H 1.081177 6.850746 4.882510 8.259291 3.151401 43 H 7.547606 1.079854 9.792209 2.941925 8.482279 44 H 3.134655 8.547902 5.754021 8.766360 1.080431 45 H 9.154119 2.729482 11.315851 2.161583 9.689144 46 H 7.435409 4.028611 8.799709 2.146040 7.201587 47 H 10.955977 5.071117 13.168135 3.406358 11.128368 48 H 9.588843 5.889941 11.098066 3.406360 9.065544 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385772 2.791237 0.000000 29 C 2.790237 1.386821 2.427830 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721834 3.723118 2.455613 2.455781 1.438163 32 H 6.806448 6.149699 8.075888 7.528635 8.390663 33 H 5.780762 4.950130 6.877435 6.193569 7.054066 34 H 6.989007 6.420680 8.219744 7.741227 8.550354 35 H 6.176500 4.654264 7.115958 5.837107 6.969791 36 H 7.648275 6.343024 8.704411 7.577651 8.672898 37 H 6.462727 5.534690 7.555799 6.775100 7.691180 38 H 6.955134 5.254444 7.815479 6.342857 7.548506 39 H 8.744802 6.943553 9.630510 8.022763 9.309274 40 H 11.153286 10.224956 12.388479 11.556651 12.572574 41 H 11.163483 9.422891 12.095312 10.502757 11.794546 42 H 9.274482 8.582491 10.428174 9.816374 10.673538 43 H 2.918431 4.303589 4.249166 5.302166 5.278452 44 H 9.939396 8.434648 10.709472 9.324267 10.427398 45 H 1.084615 3.403695 2.134334 3.874721 3.386411 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149640 3.875324 1.084125 3.408317 2.156168 48 H 3.874421 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379026 3.333634 0.000000 34 H 9.928617 2.566066 1.782873 0.000000 35 H 8.218380 3.061710 4.259100 4.695702 0.000000 36 H 9.956983 2.504806 4.744233 4.525673 1.777798 37 H 9.003789 2.489243 4.906690 4.832543 1.774855 38 H 8.728090 4.038493 2.561574 3.504908 3.445334 39 H 10.466164 4.293017 4.513013 4.671308 3.443498 40 H 13.937581 4.519606 6.127589 4.697434 6.465903 41 H 12.945005 5.777830 6.578202 6.219796 5.491031 42 H 11.981509 4.679415 3.638704 2.536020 6.706062 43 H 6.620841 5.168318 4.627764 5.194626 5.928344 44 H 11.456252 6.865319 4.777287 5.185970 7.123358 45 H 4.587778 6.827798 5.989994 6.995809 6.632239 46 H 4.602265 5.587108 4.443076 5.918834 3.813342 47 H 2.673261 8.952468 7.774494 9.061471 8.130870 48 H 2.673062 8.064327 6.677225 8.280256 6.065781 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957383 4.797997 0.000000 39 H 3.080934 4.623810 2.397951 0.000000 40 H 4.991627 6.210280 5.991032 4.955543 0.000000 41 H 4.454860 6.225474 4.733092 2.503269 4.296826 42 H 6.209559 6.993049 4.582487 5.349211 4.207054 43 H 6.843915 5.658383 6.597576 8.271208 9.357597 44 H 7.145796 8.296350 3.770850 4.608785 6.600520 45 H 7.949233 6.662304 7.477782 9.249081 11.192629 46 H 5.524900 4.943909 4.330606 5.920576 9.461778 47 H 9.685471 8.461716 8.850808 10.690552 13.297027 48 H 7.832059 7.198637 6.433351 8.000935 11.896678 41 42 43 44 45 41 H 0.000000 42 H 6.131455 0.000000 43 H 10.429492 7.500951 0.000000 44 H 5.513169 4.167610 9.336397 0.000000 45 H 11.601489 9.300221 2.270669 10.388623 0.000000 46 H 8.400359 8.002814 4.771599 7.639791 4.294485 47 H 13.148733 11.257292 4.706594 11.657912 2.462453 48 H 10.447348 10.234607 6.321858 9.310968 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486200 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893680 0.0618309 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2999046270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3388 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2611. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3075 375. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000332 -0.000003154 -0.000001519 2 9 0.000000462 -0.000002383 -0.000000179 3 9 -0.000000272 0.000001265 -0.000000270 4 8 -0.000000207 0.000001316 0.000000457 5 7 -0.000000629 -0.000001359 0.000002891 6 7 -0.000000973 -0.000000469 -0.000000694 7 7 -0.000000407 0.000000728 0.000004242 8 7 0.000000296 -0.000001267 0.000005573 9 7 -0.000000780 0.000002612 0.000000166 10 6 0.000000216 0.000000066 -0.000000049 11 6 0.000000276 -0.000000084 -0.000001454 12 6 0.000000488 -0.000001487 0.000001219 13 6 -0.000000474 0.000000031 0.000000549 14 6 -0.000000013 0.000000980 -0.000002664 15 6 0.000000945 -0.000000928 -0.000002968 16 6 0.000000879 -0.000000654 -0.000000813 17 6 -0.000000463 0.000001896 0.000000029 18 6 0.000000836 -0.000001011 -0.000000859 19 6 -0.000000694 -0.000000626 -0.000001062 20 6 0.000000066 0.000002285 -0.000000041 21 6 0.000000051 -0.000001578 0.000003234 22 6 0.000000286 -0.000002827 -0.000001840 23 6 0.000000024 0.000000853 0.000000802 24 6 0.000000119 -0.000000414 -0.000001024 25 6 -0.000000116 -0.000000444 0.000003982 26 6 0.000000188 -0.000001047 -0.000001604 27 6 0.000000024 0.000001534 -0.000000863 28 6 -0.000000195 -0.000000255 -0.000001348 29 6 -0.000000408 0.000001922 -0.000000221 30 6 -0.000000209 0.000001160 -0.000000254 31 6 0.000000588 0.000002348 -0.000000845 32 1 0.000000157 -0.000001489 -0.000001914 33 1 0.000000072 -0.000001458 0.000001713 34 1 0.000000036 -0.000002660 0.000000855 35 1 -0.000000051 0.000001994 -0.000002429 36 1 -0.000000028 0.000001428 -0.000002910 37 1 0.000000217 0.000000622 -0.000004186 38 1 -0.000000280 0.000001604 0.000001755 39 1 -0.000000348 0.000002970 0.000000566 40 1 0.000000387 -0.000001624 -0.000000421 41 1 -0.000000396 0.000003479 0.000000432 42 1 0.000000047 -0.000003242 0.000003005 43 1 0.000000611 -0.000003649 -0.000001735 44 1 -0.000000671 0.000001157 0.000006005 45 1 0.000000379 -0.000002418 -0.000001628 46 1 -0.000000209 0.000001870 -0.000000469 47 1 0.000000225 -0.000000954 -0.000001213 48 1 -0.000000384 0.000003359 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006005 RMS 0.000001636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001037 RMS 0.000000177 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 7.46D-11 DEPred=-6.14D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.85D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00147 0.00262 0.00403 0.00523 0.00530 Eigenvalues --- 0.00847 0.00913 0.01243 0.01453 0.01495 Eigenvalues --- 0.01552 0.01803 0.01921 0.02071 0.02101 Eigenvalues --- 0.02147 0.02150 0.02169 0.02183 0.02191 Eigenvalues --- 0.02195 0.02200 0.02212 0.02216 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02299 0.02324 Eigenvalues --- 0.02481 0.02506 0.02530 0.02810 0.04001 Eigenvalues --- 0.04876 0.05102 0.05152 0.05592 0.05639 Eigenvalues --- 0.05722 0.05778 0.06085 0.06676 0.07019 Eigenvalues --- 0.07736 0.08203 0.08396 0.09258 0.12423 Eigenvalues --- 0.14591 0.14833 0.15813 0.15951 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16030 0.16078 0.16141 0.16307 0.17219 Eigenvalues --- 0.17527 0.19534 0.20510 0.21355 0.21998 Eigenvalues --- 0.22475 0.22740 0.23501 0.23992 0.24117 Eigenvalues --- 0.24363 0.24588 0.24909 0.24994 0.25062 Eigenvalues --- 0.25189 0.25588 0.25953 0.26232 0.27586 Eigenvalues --- 0.28276 0.28691 0.29463 0.30568 0.31523 Eigenvalues --- 0.32566 0.33019 0.33821 0.34086 0.34534 Eigenvalues --- 0.34561 0.34574 0.34684 0.34884 0.35219 Eigenvalues --- 0.35463 0.35479 0.35541 0.35593 0.35636 Eigenvalues --- 0.35657 0.35712 0.35919 0.36161 0.36284 Eigenvalues --- 0.37006 0.39972 0.40448 0.41951 0.42627 Eigenvalues --- 0.43135 0.43562 0.44546 0.45879 0.46349 Eigenvalues --- 0.46700 0.46985 0.47276 0.47496 0.47620 Eigenvalues --- 0.48078 0.49402 0.49572 0.50624 0.52338 Eigenvalues --- 0.52954 0.53711 0.54737 0.56714 0.61492 Eigenvalues --- 0.64366 0.66455 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.25221440D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47910 0.52090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29816 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92877 0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92044 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 0.00000 -0.00000 -0.00000 -0.00000 2.11029 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00155 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 -0.00000 0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 -3.13652 0.00000 0.00001 -0.00000 0.00001 -3.13652 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 -0.00000 0.00000 0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02884 -0.00000 0.00002 0.00000 0.00002 3.02886 D9 0.01449 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00001 -0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00001 -0.00000 0.00001 1.05556 D12 3.12570 -0.00000 0.00001 -0.00000 0.00001 3.12571 D13 1.96472 -0.00000 0.00003 0.00000 0.00003 1.96475 D14 -2.24211 0.00000 0.00003 0.00000 0.00003 -2.24207 D15 -0.17196 0.00000 0.00003 0.00000 0.00003 -0.17192 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01884 -0.00000 -0.00002 -0.00000 -0.00002 -3.01886 D19 0.12923 -0.00000 -0.00002 -0.00000 -0.00003 0.12920 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13856 -0.00000 -0.00001 0.00000 -0.00001 3.13856 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 0.00000 0.00001 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00000 -0.00000 -0.92122 D31 1.23035 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00300 -0.00000 -0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98724 -0.00000 -0.00000 -0.00001 -0.00001 -2.98725 D34 -0.83567 0.00000 -0.00000 -0.00001 -0.00001 -0.83568 D35 1.21416 -0.00000 -0.00000 -0.00000 -0.00001 1.21416 D36 1.17270 0.00000 0.00000 -0.00000 -0.00000 1.17270 D37 -2.95892 0.00000 0.00000 -0.00000 -0.00000 -2.95892 D38 -0.90909 -0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78880 -0.00000 -0.00000 -0.00000 -0.00001 -0.78881 D41 -2.89953 0.00000 -0.00000 -0.00000 -0.00001 -2.89954 D42 -2.94396 0.00000 -0.00000 0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00001 -2.91218 D47 1.26028 -0.00000 -0.00000 -0.00000 -0.00001 1.26027 D48 -3.03995 -0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10779 -0.00000 -0.00000 -0.00000 -0.00000 1.10779 D55 -0.99299 -0.00000 -0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08618 -0.00000 -0.00000 -0.00000 -0.00001 -3.08619 D57 -1.05963 0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 -0.00000 -0.00000 3.12278 D59 1.02958 0.00000 -0.00000 -0.00000 -0.00000 1.02958 D60 -3.12666 -0.00000 -0.00000 -0.00000 -0.00001 -3.12667 D61 1.05574 -0.00000 -0.00000 -0.00000 -0.00000 1.05574 D62 -1.03745 -0.00000 -0.00000 -0.00000 -0.00001 -1.03746 D63 1.86223 -0.00000 -0.00001 -0.00000 -0.00001 1.86221 D64 -1.28073 -0.00000 -0.00001 -0.00000 -0.00001 -1.28074 D65 -2.25822 -0.00000 -0.00001 -0.00000 -0.00001 -2.25823 D66 0.88201 0.00000 -0.00001 -0.00000 -0.00001 0.88200 D67 -0.17271 -0.00000 -0.00001 -0.00000 -0.00001 -0.17272 D68 2.96753 0.00000 -0.00001 -0.00000 -0.00001 2.96752 D69 0.00807 0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12610 0.00000 -0.00000 -0.00000 -0.00000 -3.12610 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95460 -0.00000 -0.00003 0.00000 -0.00003 -2.95463 D90 0.18715 -0.00000 -0.00003 0.00000 -0.00003 0.18712 D91 0.19574 -0.00000 -0.00003 0.00000 -0.00003 0.19571 D92 -2.94570 -0.00000 -0.00003 -0.00000 -0.00003 -2.94573 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00165 0.00000 0.00000 -0.00000 0.00000 -0.00165 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13307 0.00000 0.00000 -0.00000 0.00000 -3.13307 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11963 -0.00000 -0.00000 0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 -0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 -0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14115 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.050098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558282 2.612197 2 9 0 -3.552790 -0.913445 1.744708 3 9 0 -6.942283 -0.983789 -1.480246 4 8 0 -0.784731 0.299769 -1.228706 5 7 0 -2.195068 2.003861 0.780000 6 7 0 1.567056 -1.040565 0.239584 7 7 0 -1.987661 2.740462 -0.330842 8 7 0 -3.818678 3.468505 0.763941 9 7 0 8.690395 0.793439 -1.725958 10 6 0 -1.505635 -0.182748 -0.121269 11 6 0 -0.868716 -1.542334 0.286358 12 6 0 -1.380640 0.832193 1.040478 13 6 0 -2.976783 -0.398535 -0.489470 14 6 0 -0.781421 -2.492677 -0.910463 15 6 0 0.496266 -1.355258 0.897799 16 6 0 -3.934129 -0.758520 0.456881 17 6 0 -3.422984 -0.244170 -1.802617 18 6 0 2.665671 -0.935745 1.068869 19 6 0 -5.270531 -0.961026 0.160323 20 6 0 -4.755774 -0.438739 -2.153990 21 6 0 -3.296004 2.440620 1.410747 22 6 0 2.411264 -1.178450 2.391194 23 6 0 -5.654898 -0.793815 -1.161555 24 6 0 3.970056 -0.574370 0.482556 25 6 0 -2.984924 3.607709 -0.295497 26 6 0 5.154763 -0.668000 1.224717 27 6 0 4.028556 -0.127749 -0.843701 28 6 0 6.371136 -0.315073 0.662363 29 6 0 5.240738 0.226165 -1.416968 30 6 0 6.415546 0.134413 -0.662824 31 6 0 7.675677 0.499495 -1.251976 32 1 0 -1.522909 -1.974266 1.051125 33 1 0 -0.335048 1.139783 1.120098 34 1 0 -1.708649 0.407036 1.988971 35 1 0 -0.118684 -2.072824 -1.667792 36 1 0 -1.769881 -2.649098 -1.348386 37 1 0 -0.384410 -3.458572 -0.591130 38 1 0 -1.020719 1.236735 -1.346104 39 1 0 -2.697601 0.027101 -2.560611 40 1 0 -5.980162 -1.235927 0.930371 41 1 0 -5.099552 -0.319892 -3.174277 42 1 0 -3.663196 1.988340 2.321547 43 1 0 3.089882 -1.147493 3.230601 44 1 0 -3.107193 4.364415 -1.056928 45 1 0 5.132914 -1.030950 2.246568 46 1 0 3.110522 -0.060395 -1.415475 47 1 0 7.286388 -0.390630 1.238499 48 1 0 5.283751 0.574109 -2.442934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439067 0.000000 3 F 8.734437 4.679096 0.000000 4 O 4.535249 4.239720 6.294938 0.000000 5 N 4.973425 3.359277 6.047381 2.987956 0.000000 6 N 2.561358 5.338013 8.681583 3.079492 4.869718 7 N 5.886432 4.484258 6.303924 2.865342 1.348914 8 N 7.041438 4.498232 5.883554 4.818337 2.186676 9 N 9.346534 12.839570 15.735296 9.500999 11.235580 10 C 3.803139 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118740 6.349888 2.386591 3.818166 12 C 3.568708 2.874269 6.370534 2.405780 1.450499 13 C 4.987400 2.363994 4.129085 2.416442 2.827391 14 C 3.954194 4.150228 6.368486 2.810524 5.007486 15 C 1.745314 4.160205 7.818255 2.983638 4.305908 16 C 5.220256 1.352006 3.584996 3.725572 3.280166 17 C 6.217197 3.612242 3.610599 2.754201 3.637490 18 C 2.535546 6.255118 9.940476 4.325577 5.687839 19 C 6.530492 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596934 21 C 5.816050 3.380417 5.777523 4.225689 1.341887 22 C 1.715825 6.004840 10.124958 5.050069 5.825921 23 C 7.475461 3.588807 1.339781 4.991890 4.854591 24 C 3.981839 7.635522 11.095014 5.128404 6.689133 25 C 7.007977 4.992569 6.176259 4.080956 2.086359 26 C 4.700654 8.726517 12.399801 6.498726 7.833047 27 C 4.972033 8.049471 11.022582 4.847549 6.775962 28 C 6.075740 10.000691 13.501299 7.427018 8.875311 29 C 6.289769 9.413874 12.243120 6.028858 7.954752 30 C 6.757157 10.308343 13.429451 7.224372 8.928564 31 C 8.191113 11.707048 14.694794 8.462797 10.189389 32 H 2.790741 2.393076 6.062879 3.303600 4.043612 33 H 3.269410 3.867782 7.411268 2.534702 2.078935 34 H 3.210757 2.281269 6.431236 3.349415 2.061084 35 H 4.397990 4.978192 6.912501 2.503120 5.188681 36 H 4.820721 3.969695 5.435474 3.111376 5.134281 37 H 3.894272 4.687477 7.065464 3.833000 5.915797 38 H 5.159959 4.537376 6.325634 0.973334 2.547135 39 H 6.416833 4.489070 4.495154 2.346784 3.914052 40 H 6.947190 2.580557 2.607743 5.832022 4.984553 41 H 8.322581 5.190490 2.589625 4.773563 5.428826 42 H 5.671230 2.960623 5.834346 4.872487 2.128852 43 H 2.452293 6.810855 11.084368 6.082155 6.623230 44 H 7.964882 5.991955 6.594726 4.684516 3.127058 45 H 4.426999 8.700984 12.637315 6.990483 8.065991 46 H 4.901560 7.423892 10.095333 3.916324 6.101684 47 H 6.777903 10.863580 14.498224 8.467981 9.789883 48 H 7.115628 9.891087 12.362431 6.194843 8.268266 6 7 8 9 10 6 N 0.000000 7 N 5.220878 0.000000 8 N 7.043636 2.254157 0.000000 9 N 7.613730 10.943406 13.031980 0.000000 10 C 3.210529 2.970089 4.411963 10.367594 0.000000 11 C 2.487357 4.469376 5.834285 10.043996 1.555731 12 C 3.582955 2.427032 3.601478 10.444157 1.547703 13 C 4.646526 3.294970 4.151364 11.792911 1.531801 14 C 2.991083 5.401548 6.896685 10.058772 2.546190 15 C 1.295712 4.945137 6.473435 8.868187 2.533947 16 C 5.512695 4.080701 4.239735 12.905502 2.561904 17 C 5.450259 3.624128 4.530757 12.157979 2.550868 18 C 1.380455 6.093208 7.844564 6.862830 4.402638 19 C 6.838509 4.971870 4.700317 14.196607 3.854796 20 C 6.787457 4.592781 4.965785 13.509291 3.841990 21 C 6.094229 2.198818 1.322156 12.499035 3.526267 22 C 2.315411 6.489831 7.940676 7.763168 4.758781 23 C 7.360754 5.160409 5.024601 14.443869 4.321109 24 C 2.459833 6.866158 8.780000 5.387953 5.522785 25 C 6.527886 1.322082 1.355335 12.094603 4.072619 26 C 3.739108 8.065457 9.891695 4.831457 6.812345 27 C 2.840022 6.684649 8.780470 4.833188 5.581416 28 C 4.876911 8.955012 10.870055 3.508823 7.916761 29 C 4.224299 7.729884 9.866213 3.509617 6.881830 30 C 5.069790 8.804294 10.857771 2.596056 7.946004 31 C 6.473931 9.962456 12.041559 1.157893 9.275798 32 H 3.328405 4.935027 5.914118 10.940016 2.141108 33 H 3.024437 2.720024 4.205410 9.469879 2.158785 34 H 3.985743 3.302160 3.914782 11.049440 2.200495 35 H 2.746882 5.333688 7.092927 9.263839 2.808514 36 H 4.030407 5.489097 6.788561 11.018666 2.767403 37 H 3.216374 6.408291 7.849511 10.085609 3.494129 38 H 3.794349 2.055950 4.154716 9.728645 1.936569 39 H 5.212323 3.583045 4.914542 11.444229 2.723088 40 H 7.581283 5.774287 5.179902 15.046583 4.715562 41 H 7.524458 5.209103 5.612678 13.910419 4.717616 42 H 6.392525 3.226186 2.154345 13.054551 3.916126 43 H 3.358067 7.319940 8.667183 7.726606 5.769275 44 H 7.262462 2.101850 2.150449 12.344333 4.910921 45 H 4.091872 8.459857 10.127896 5.636048 7.099044 46 H 2.466220 5.917153 8.075693 5.653354 4.795711 47 H 5.842175 9.913353 11.766080 3.487300 8.898980 48 H 4.859722 7.875751 10.075505 3.488178 7.215173 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063051 0.000000 15 C 1.507327 2.885841 3.860299 2.489180 0.000000 16 C 3.168628 3.064516 1.393442 3.849221 4.492094 17 C 3.545889 3.662364 1.395449 3.581840 4.887462 18 C 3.670445 4.415772 5.878291 4.268985 2.216207 19 C 4.441821 4.372820 2.449470 4.862576 5.827113 20 C 4.720428 4.817823 2.436607 4.643329 6.143074 21 C 4.797906 2.528390 3.431257 6.004045 5.390094 22 C 3.914207 4.499518 6.159346 4.777171 2.434893 23 C 5.056112 5.075641 2.789309 5.167201 6.510989 24 C 4.938538 5.560543 7.016717 5.310078 3.584609 25 C 5.598200 3.473046 4.010945 6.515238 6.178486 26 C 6.158512 6.707907 8.314631 6.567093 4.720253 27 C 5.221242 5.807842 7.019515 5.360338 4.125127 28 C 7.352755 7.845331 9.418985 7.640341 5.970888 29 C 6.584401 7.088650 8.293259 6.626842 5.510813 30 C 7.534780 8.010534 9.409035 7.665459 6.300202 31 C 8.918643 9.347883 10.717405 8.977317 7.720465 32 H 1.095172 2.810082 2.640097 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185354 2.639267 34 H 2.721107 1.089949 2.898238 4.204141 3.026217 35 H 2.159321 4.167299 3.515739 1.090433 2.734103 36 H 2.170118 4.239995 2.694324 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723312 38 H 3.226649 2.447237 2.689632 3.762388 3.748970 39 H 3.730038 3.917959 2.132776 3.569877 4.906354 40 H 5.160961 5.044288 3.425997 5.656412 6.477610 41 H 5.600922 5.737748 3.423524 5.337799 6.997640 42 H 4.941333 2.861446 3.751020 6.231374 5.523390 43 H 4.949239 5.357365 7.155717 5.826226 3.494563 44 H 6.457932 4.456085 4.798407 7.242264 7.037083 45 H 6.334311 6.881304 8.582135 6.861694 4.839716 46 H 4.574573 5.196052 6.166613 4.617170 3.723203 47 H 8.290882 8.755107 10.407623 8.609656 6.866756 48 H 7.055580 7.524285 8.543915 6.967062 6.148411 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630482 6.767231 0.000000 19 C 1.383808 2.789345 7.988078 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398758 4.189264 6.859904 4.127167 4.809260 22 C 6.646949 7.245646 1.368274 8.002127 8.518938 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906371 7.745197 1.475051 9.254284 9.116462 25 C 4.531117 4.159361 7.377919 5.128851 4.792040 26 C 9.121717 9.106158 2.508297 10.483585 10.473154 27 C 8.092821 7.513889 2.483594 9.390178 8.886959 28 C 10.316848 10.099799 3.779015 11.670377 11.478470 29 C 9.415896 8.685045 3.763030 10.695047 10.045673 30 C 10.448294 9.911565 4.266798 11.766136 11.284967 31 C 11.802135 11.137168 5.704945 13.104656 12.499396 32 H 2.764986 3.840229 4.315442 3.983071 4.804376 33 H 4.122717 4.471346 3.648938 5.449179 5.723128 34 H 2.942547 4.211788 4.667367 4.231141 5.211951 35 H 4.560620 3.778961 4.066312 5.578497 4.940570 36 H 3.393706 2.953430 5.334119 4.168973 3.801347 37 H 4.581388 4.586176 4.292231 5.538646 5.538118 38 H 3.964815 2.858734 4.913373 5.016012 4.172593 39 H 3.354320 1.083662 6.547128 3.872964 2.149052 40 H 2.153685 3.871946 8.652151 1.082645 3.412904 41 H 3.838738 2.167502 8.870301 3.399977 1.083186 42 H 3.331009 4.695800 7.083362 3.994143 5.207194 43 H 7.561849 8.280501 2.213115 8.908304 9.542037 44 H 5.405544 4.679192 8.120139 5.875548 5.195350 45 H 9.245997 9.498331 2.735567 10.610795 10.839823 46 H 7.322582 6.547546 2.671347 8.575333 7.909941 47 H 11.253723 11.133754 4.655852 12.616023 12.510994 48 H 9.754698 8.768513 4.633224 10.978454 10.094623 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758433 8.822298 0.000000 24 C 7.921321 2.537252 9.766831 0.000000 25 C 2.090488 7.697044 5.220367 8.152724 0.000000 26 C 9.006308 3.024569 11.070632 1.401107 9.319187 27 C 8.082589 3.766186 9.711538 1.400661 7.965117 28 C 10.080055 4.406230 12.172977 2.421725 10.190269 29 C 9.261519 4.947824 10.946254 2.421504 8.964042 30 C 10.194729 5.204317 12.116351 2.791898 10.028338 31 C 11.455821 6.618325 13.393471 4.230061 11.145594 32 H 4.771206 4.231645 4.833503 5.696985 5.925312 33 H 3.247139 3.812102 6.102912 4.677467 3.887983 34 H 2.643767 4.432745 5.190447 5.956520 4.134246 35 H 6.320121 4.865789 5.704543 4.856660 6.508993 36 H 5.987244 5.799072 4.309331 6.372105 6.460073 37 H 6.876435 4.680705 5.933327 5.332240 7.535410 38 H 3.771802 5.619522 5.062886 5.615330 3.253213 39 H 4.685600 7.216248 3.372961 7.353930 4.246652 40 H 4.577386 8.517825 2.162733 9.982235 5.825376 41 H 5.647624 9.387435 2.141042 9.782380 5.308962 42 H 1.081177 6.850728 4.882547 8.259292 3.151401 43 H 7.547579 1.079854 9.792206 2.941926 8.482251 44 H 3.134655 8.547881 5.754050 8.766359 1.080431 45 H 9.154072 2.729478 11.315848 2.161583 9.689094 46 H 7.435468 4.028616 8.799715 2.146040 7.201653 47 H 10.955942 5.071115 13.168132 3.406358 11.128330 48 H 9.588895 5.889944 11.098071 3.406360 9.065606 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385772 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806450 6.149696 8.075890 7.528632 8.390663 33 H 5.780748 4.950170 6.877429 6.193609 7.054084 34 H 6.989006 6.420713 8.219748 7.741260 8.550374 35 H 6.176518 4.654250 7.115973 5.837093 6.969793 36 H 7.648287 6.343011 8.704421 7.577640 8.672898 37 H 6.462741 5.534659 7.555808 6.775071 7.691169 38 H 6.955121 5.254465 7.815470 6.342879 7.548511 39 H 8.744798 6.943555 9.630506 8.022766 9.309273 40 H 11.153283 10.224961 12.388477 11.556656 12.572577 41 H 11.163480 9.422890 12.095309 10.502757 11.794544 42 H 9.274458 8.582522 10.428155 9.816404 10.673545 43 H 2.918428 4.303595 4.249164 5.302171 5.278455 44 H 9.939367 8.434686 10.709448 9.324306 10.427406 45 H 1.084615 3.403695 2.134334 3.874721 3.386411 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149640 3.875323 1.084125 3.408317 2.156168 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379046 3.333627 0.000000 34 H 9.928638 2.566058 1.782873 0.000000 35 H 8.218381 3.061710 4.259106 4.695701 0.000000 36 H 9.956983 2.504805 4.744236 4.525666 1.777798 37 H 9.003777 2.489246 4.906690 4.832541 1.774855 38 H 8.728097 4.038494 2.561581 3.504908 3.445335 39 H 10.466164 4.293019 4.513018 4.671304 3.443491 40 H 13.937584 4.519605 6.127585 4.697423 6.465893 41 H 12.945003 5.777832 6.578206 6.219789 5.491021 42 H 11.981518 4.679428 3.638694 2.536017 6.706075 43 H 6.620844 5.168317 4.627742 5.194622 5.928354 44 H 11.456262 6.865328 4.777288 5.185970 7.123369 45 H 4.587779 6.827804 5.989960 6.995794 6.632269 46 H 4.602265 5.587101 4.443142 5.918881 3.813306 47 H 2.673262 8.952470 7.774476 9.061466 8.130891 48 H 2.673062 8.064321 6.677281 8.280299 6.065756 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957392 4.797998 0.000000 39 H 3.080941 4.623812 2.397952 0.000000 40 H 4.991618 6.210279 5.991033 4.955543 0.000000 41 H 4.454860 6.225474 4.733094 2.503269 4.296827 42 H 6.209579 6.993066 4.582495 5.349234 4.207089 43 H 6.843920 5.658393 6.597561 8.271201 9.357594 44 H 7.145818 8.296364 3.770859 4.608809 6.600541 45 H 7.949256 6.662337 7.477759 9.249076 11.192624 46 H 5.524873 4.943855 4.330648 5.920582 9.461787 47 H 9.685487 8.461734 8.850792 10.690546 13.297023 48 H 7.832038 7.198593 6.433385 8.000940 11.896686 41 42 43 44 45 41 H 0.000000 42 H 6.131487 0.000000 43 H 10.429487 7.500925 0.000000 44 H 5.513202 4.167610 9.336368 0.000000 45 H 11.601487 9.300176 2.270657 10.388571 0.000000 46 H 8.400359 8.002869 4.771607 7.639861 4.294485 47 H 13.148730 11.257259 4.706589 11.657871 2.462451 48 H 10.447347 10.234656 6.321865 9.311035 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486200 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0618308 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988920052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2600. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2885 1274. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000620 -0.000003071 -0.000001876 2 9 0.000000295 -0.000002428 -0.000000437 3 9 -0.000000240 0.000001240 -0.000000181 4 8 -0.000000176 0.000001431 0.000000587 5 7 0.000000065 -0.000000940 0.000002819 6 7 -0.000000188 -0.000000152 -0.000001469 7 7 -0.000000458 0.000000187 0.000004046 8 7 -0.000000496 -0.000001235 0.000004986 9 7 -0.000000389 0.000002730 -0.000000065 10 6 -0.000000117 -0.000000011 0.000000116 11 6 0.000000175 -0.000000389 -0.000001681 12 6 0.000000060 -0.000001286 0.000001338 13 6 -0.000000207 0.000000274 0.000000041 14 6 0.000000016 0.000001006 -0.000002754 15 6 0.000000228 -0.000001170 -0.000001759 16 6 0.000000369 -0.000000807 -0.000000478 17 6 -0.000000222 0.000001887 0.000000359 18 6 0.000000428 -0.000001138 -0.000000822 19 6 -0.000000066 -0.000000636 -0.000000401 20 6 -0.000000154 0.000002265 0.000000159 21 6 0.000000201 -0.000002182 0.000003452 22 6 0.000000298 -0.000002865 -0.000001700 23 6 -0.000000017 0.000000971 0.000000054 24 6 0.000000079 -0.000000340 -0.000001130 25 6 0.000000108 0.000000031 0.000004604 26 6 0.000000407 -0.000001103 -0.000001361 27 6 -0.000000035 0.000001425 -0.000000862 28 6 0.000000059 -0.000000289 -0.000001348 29 6 -0.000000109 0.000002087 -0.000000243 30 6 -0.000000097 0.000001254 -0.000000495 31 6 -0.000000218 0.000002091 -0.000000348 32 1 0.000000283 -0.000001420 -0.000002064 33 1 0.000000041 -0.000001445 0.000001553 34 1 0.000000248 -0.000002581 0.000000840 35 1 -0.000000053 0.000002008 -0.000002431 36 1 0.000000029 0.000001475 -0.000002868 37 1 0.000000199 0.000000667 -0.000004084 38 1 -0.000000288 0.000001530 0.000001752 39 1 -0.000000384 0.000002894 0.000000531 40 1 0.000000239 -0.000001617 -0.000000520 41 1 -0.000000419 0.000003459 0.000000426 42 1 0.000000120 -0.000003112 0.000003066 43 1 0.000000499 -0.000003713 -0.000001795 44 1 -0.000000579 0.000001092 0.000005890 45 1 0.000000361 -0.000002394 -0.000001813 46 1 -0.000000239 0.000001946 -0.000000401 47 1 0.000000146 -0.000000995 -0.000001331 48 1 -0.000000418 0.000003370 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -1.86D-11 DEPred=-6.05D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 1.03D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00210 0.00233 0.00372 0.00532 0.00544 Eigenvalues --- 0.00863 0.00932 0.01232 0.01439 0.01496 Eigenvalues --- 0.01556 0.01803 0.01906 0.02075 0.02102 Eigenvalues --- 0.02147 0.02150 0.02170 0.02183 0.02191 Eigenvalues --- 0.02196 0.02200 0.02214 0.02215 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02291 0.02301 Eigenvalues --- 0.02446 0.02508 0.02528 0.02800 0.04003 Eigenvalues --- 0.04877 0.05112 0.05172 0.05591 0.05639 Eigenvalues --- 0.05722 0.05783 0.06128 0.06622 0.07024 Eigenvalues --- 0.07722 0.08168 0.08386 0.09256 0.12457 Eigenvalues --- 0.14431 0.14826 0.15849 0.15945 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16034 0.16075 0.16194 0.16418 0.17210 Eigenvalues --- 0.17463 0.19236 0.20431 0.21212 0.22012 Eigenvalues --- 0.22463 0.22743 0.23498 0.23973 0.24093 Eigenvalues --- 0.24178 0.24564 0.24897 0.24996 0.25167 Eigenvalues --- 0.25180 0.25643 0.25966 0.26297 0.27576 Eigenvalues --- 0.28125 0.28714 0.29466 0.30586 0.31540 Eigenvalues --- 0.32518 0.32746 0.33888 0.34069 0.34537 Eigenvalues --- 0.34559 0.34576 0.34669 0.34885 0.35172 Eigenvalues --- 0.35460 0.35480 0.35535 0.35605 0.35645 Eigenvalues --- 0.35674 0.35709 0.35922 0.36161 0.36283 Eigenvalues --- 0.36997 0.39881 0.40267 0.41942 0.42656 Eigenvalues --- 0.43103 0.43455 0.44428 0.45868 0.46341 Eigenvalues --- 0.46704 0.47088 0.47285 0.47533 0.47620 Eigenvalues --- 0.48026 0.49385 0.49649 0.50862 0.52268 Eigenvalues --- 0.52978 0.53629 0.54756 0.56747 0.61306 Eigenvalues --- 0.64422 0.66960 1.30450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.58628030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81551 0.18449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 -0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 -0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A58 2.11029 0.00000 0.00000 -0.00000 0.00000 2.11029 A59 2.25145 -0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11858 A64 2.08452 0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13652 -0.00000 -0.00000 -0.00000 -0.00000 -3.13652 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12619 0.00000 -0.00000 0.00000 0.00000 3.12619 D5 -2.89364 -0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00001 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00001 -1.02081 D11 1.05556 -0.00000 -0.00000 -0.00000 -0.00001 1.05555 D12 3.12571 0.00000 -0.00000 -0.00000 -0.00001 3.12570 D13 1.96475 -0.00000 -0.00001 -0.00001 -0.00001 1.96473 D14 -2.24207 -0.00000 -0.00001 -0.00001 -0.00001 -2.24209 D15 -0.17192 -0.00000 -0.00001 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00001 -3.01885 D19 0.12920 0.00000 0.00000 0.00000 0.00001 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D22 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92122 0.00000 0.00000 -0.00000 -0.00000 -0.92122 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21416 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17270 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00000 -0.00000 -2.95892 D38 -0.90909 -0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93338 -0.00000 -0.00000 0.00000 -0.00000 -0.93338 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10779 0.00000 0.00000 -0.00000 -0.00000 1.10779 D55 -0.99299 0.00000 0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 -0.00000 0.00000 -0.00000 -0.00000 3.12278 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 0.00000 0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86221 0.00000 0.00000 0.00000 0.00001 1.86222 D64 -1.28074 0.00000 0.00000 0.00000 0.00001 -1.28073 D65 -2.25823 0.00000 0.00000 0.00000 0.00001 -2.25823 D66 0.88200 0.00000 0.00000 0.00000 0.00001 0.88201 D67 -0.17272 0.00000 0.00000 0.00000 0.00001 -0.17271 D68 2.96752 -0.00000 0.00000 0.00000 0.00001 2.96752 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12610 0.00000 0.00000 -0.00000 0.00000 -3.12610 D87 3.13865 -0.00000 -0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95463 0.00000 0.00001 -0.00001 -0.00000 -2.95463 D90 0.18712 0.00000 0.00001 -0.00001 -0.00000 0.18712 D91 0.19571 0.00000 0.00001 -0.00001 -0.00000 0.19571 D92 -2.94573 0.00000 0.00001 -0.00001 -0.00000 -2.94573 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00165 0.00000 -0.00000 0.00000 0.00000 -0.00165 D100 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13307 -0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D102 0.02211 0.00000 0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 0.00000 0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 -0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12371 -0.00000 -0.00000 0.00000 0.00000 3.12371 D112 -0.01113 -0.00000 -0.00000 0.00000 0.00000 -0.01113 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.934188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752671 -1.558291 2.612199 2 9 0 -3.552791 -0.913443 1.744709 3 9 0 -6.942281 -0.983782 -1.480249 4 8 0 -0.784728 0.299768 -1.228702 5 7 0 -2.195066 2.003862 0.780000 6 7 0 1.567056 -1.040563 0.239587 7 7 0 -1.987652 2.740465 -0.330839 8 7 0 -3.818685 3.468497 0.763927 9 7 0 8.690390 0.793445 -1.725963 10 6 0 -1.505634 -0.182748 -0.121266 11 6 0 -0.868716 -1.542334 0.286362 12 6 0 -1.380640 0.832193 1.040481 13 6 0 -2.976782 -0.398534 -0.489468 14 6 0 -0.781422 -2.492679 -0.910457 15 6 0 0.496267 -1.355260 0.897803 16 6 0 -3.934129 -0.758518 0.456881 17 6 0 -3.422981 -0.244169 -1.802616 18 6 0 2.665672 -0.935747 1.068871 19 6 0 -5.270531 -0.961022 0.160322 20 6 0 -4.755771 -0.438735 -2.153990 21 6 0 -3.296011 2.440613 1.410737 22 6 0 2.411267 -1.178459 2.391196 23 6 0 -5.654897 -0.793810 -1.161556 24 6 0 3.970055 -0.574370 0.482556 25 6 0 -2.984920 3.607707 -0.295503 26 6 0 5.154764 -0.668001 1.224714 27 6 0 4.028554 -0.127745 -0.843700 28 6 0 6.371136 -0.315073 0.662359 29 6 0 5.240734 0.226171 -1.416968 30 6 0 6.415544 0.134417 -0.662826 31 6 0 7.675673 0.499500 -1.251980 32 1 0 -1.522909 -1.974265 1.051130 33 1 0 -0.335047 1.139782 1.120102 34 1 0 -1.708650 0.407037 1.988974 35 1 0 -0.118686 -2.072827 -1.667787 36 1 0 -1.769883 -2.649101 -1.348379 37 1 0 -0.384411 -3.458574 -0.591123 38 1 0 -1.020714 1.236734 -1.346101 39 1 0 -2.697597 0.027102 -2.560609 40 1 0 -5.980163 -1.235921 0.930370 41 1 0 -5.099547 -0.319888 -3.174277 42 1 0 -3.663210 1.988330 2.321533 43 1 0 3.089886 -1.147506 3.230601 44 1 0 -3.107185 4.364414 -1.056933 45 1 0 5.132917 -1.030954 2.246565 46 1 0 3.110518 -0.060389 -1.415471 47 1 0 7.286389 -0.390631 1.238493 48 1 0 5.283744 0.574118 -2.442933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439074 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535251 4.239720 6.294937 0.000000 5 N 4.973433 3.359278 6.047380 2.987955 0.000000 6 N 2.561357 5.338013 8.681583 3.079488 4.869716 7 N 5.886438 4.484262 6.303928 2.865343 1.348914 8 N 7.041449 4.498225 5.883534 4.818331 2.186676 9 N 9.346535 12.839569 15.735290 9.500993 11.235574 10 C 3.803142 2.864722 5.660886 1.406749 2.463506 11 C 2.835255 3.118740 6.349889 2.386591 3.818166 12 C 3.568715 2.874270 6.370534 2.405780 1.450499 13 C 4.987404 2.363994 4.129086 2.416442 2.827391 14 C 3.954192 4.150227 6.368486 2.810525 5.007486 15 C 1.745314 4.160207 7.818256 2.983637 4.305909 16 C 5.220261 1.352006 3.584996 3.725572 3.280166 17 C 6.217200 3.612242 3.610599 2.754200 3.637489 18 C 2.535546 6.255121 9.940477 4.325575 5.687839 19 C 6.530497 2.337343 2.342379 4.862243 4.316599 20 C 7.369729 4.107598 2.351984 4.143757 4.596933 21 C 5.816061 3.380409 5.777506 4.225684 1.341887 22 C 1.715825 6.004846 10.124962 5.050070 5.825927 23 C 7.475465 3.588807 1.339781 4.991889 4.854590 24 C 3.981839 7.635524 11.095013 5.128401 6.689131 25 C 7.007985 4.992568 6.176253 4.080952 2.086360 26 C 4.700655 8.726521 12.399801 6.498723 7.833047 27 C 4.972033 8.049470 11.022577 4.847543 6.775957 28 C 6.075740 10.000693 13.501297 7.427014 8.875309 29 C 6.289769 9.413873 12.243114 6.028852 7.954745 30 C 6.757158 10.308343 13.429447 7.224367 8.928559 31 C 8.191113 11.707048 14.694789 8.462791 10.189383 32 H 2.790741 2.393077 6.062882 3.303600 4.043612 33 H 3.269416 3.867783 7.411268 2.534703 2.078935 34 H 3.210767 2.281270 6.431235 3.349415 2.061084 35 H 4.397988 4.978191 6.912499 2.503120 5.188681 36 H 4.820718 3.969693 5.435474 3.111378 5.134281 37 H 3.894266 4.687477 7.065466 3.833000 5.915797 38 H 5.159961 4.537376 6.325634 0.973334 2.547134 39 H 6.416835 4.489070 4.495154 2.346783 3.914050 40 H 6.947196 2.580557 2.607743 5.832022 4.984553 41 H 8.322584 5.190490 2.589625 4.773562 5.428825 42 H 5.671244 2.960609 5.834321 4.872481 2.128852 43 H 2.452293 6.810861 11.084372 6.082156 6.623238 44 H 7.964889 5.991956 6.594722 4.684513 3.127058 45 H 4.427000 8.700989 12.637317 6.990482 8.065994 46 H 4.901559 7.423890 10.095327 3.916317 6.101676 47 H 6.777903 10.863583 14.498223 8.467978 9.789883 48 H 7.115627 9.891084 12.362424 6.194835 8.268257 6 7 8 9 10 6 N 0.000000 7 N 5.220873 0.000000 8 N 7.043632 2.254157 0.000000 9 N 7.613729 10.943393 13.031977 0.000000 10 C 3.210527 2.970091 4.411957 10.367590 0.000000 11 C 2.487357 4.469377 5.834279 10.043995 1.555731 12 C 3.582953 2.427032 3.601478 10.444154 1.547703 13 C 4.646524 3.294975 4.151353 11.792906 1.531801 14 C 2.991085 5.401551 6.896676 10.058772 2.546190 15 C 1.295712 4.945137 6.473435 8.868187 2.533948 16 C 5.512694 4.080705 4.239724 12.905499 2.561904 17 C 5.450257 3.624133 4.530741 12.157972 2.550868 18 C 1.380455 6.093205 7.844567 6.862831 4.402638 19 C 6.838509 4.971875 4.700301 14.196604 3.854796 20 C 6.787455 4.592786 4.965766 13.509283 3.841990 21 C 6.094227 2.198818 1.322156 12.499035 3.526260 22 C 2.315411 6.489833 7.940687 7.763169 4.758783 23 C 7.360753 5.160414 5.024582 14.443864 4.321109 24 C 2.459833 6.866151 8.780001 5.387953 5.522784 25 C 6.527881 1.322082 1.355335 12.094593 4.072616 26 C 3.739108 8.065451 9.891700 4.831457 6.812344 27 C 2.840021 6.684638 8.780465 4.833188 5.581412 28 C 4.876911 8.955004 10.870058 3.508823 7.916760 29 C 4.224299 7.729872 9.866207 3.509617 6.881826 30 C 5.069790 8.804284 10.857769 2.596056 7.946001 31 C 6.473930 9.962444 12.041557 1.157893 9.275795 32 H 3.328405 4.935028 5.914113 10.940016 2.141108 33 H 3.024435 2.720022 4.205414 9.469877 2.158785 34 H 3.985743 3.302160 3.914783 11.049439 2.200495 35 H 2.746884 5.333690 7.092919 9.263839 2.808513 36 H 4.030408 5.489101 6.788551 11.018667 2.767404 37 H 3.216376 6.408293 7.849504 10.085611 3.494129 38 H 3.794343 2.055951 4.154711 9.728635 1.936569 39 H 5.212319 3.583049 4.914527 11.444220 2.723088 40 H 7.581283 5.774291 5.179888 15.046580 4.715562 41 H 7.524456 5.209107 5.612657 13.910410 4.717616 42 H 6.392524 3.226186 2.154345 13.054555 3.916118 43 H 3.358067 7.319943 8.667198 7.726608 5.769279 44 H 7.262456 2.101851 2.150449 12.344319 4.910919 45 H 4.091873 8.459854 10.127905 5.636047 7.099045 46 H 2.466219 5.917141 8.075684 5.653354 4.795706 47 H 5.842174 9.913346 11.766085 3.487300 8.898979 48 H 4.859721 7.875736 10.075495 3.488178 7.215167 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063051 0.000000 15 C 1.507327 2.885842 3.860300 2.489179 0.000000 16 C 3.168628 3.064516 1.393442 3.849220 4.492096 17 C 3.545889 3.662364 1.395449 3.581840 4.887462 18 C 3.670445 4.415773 5.878291 4.268985 2.216207 19 C 4.441822 4.372820 2.449470 4.862576 5.827114 20 C 4.720428 4.817823 2.436606 4.643330 6.143074 21 C 4.797901 2.528389 3.431245 6.004038 5.390095 22 C 3.914207 4.499524 6.159349 4.777169 2.434894 23 C 5.056113 5.075640 2.789309 5.167201 6.510990 24 C 4.938538 5.560543 7.016716 5.310078 3.584610 25 C 5.598198 3.473046 4.010942 6.515235 6.178486 26 C 6.158513 6.707908 8.314630 6.567093 4.720254 27 C 5.221241 5.807838 7.019511 5.360339 4.125127 28 C 7.352755 7.845331 9.418983 7.640341 5.970889 29 C 6.584400 7.088646 8.293255 6.626844 5.510812 30 C 7.534779 8.010532 9.409031 7.665460 6.300202 31 C 8.918642 9.347880 10.717401 8.977317 7.720464 32 H 1.095172 2.810082 2.640098 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185355 2.639268 34 H 2.721107 1.089949 2.898237 4.204142 3.026219 35 H 2.159321 4.167299 3.515737 1.090433 2.734103 36 H 2.170118 4.239996 2.694324 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723311 38 H 3.226649 2.447237 2.689633 3.762389 3.748969 39 H 3.730038 3.917958 2.132776 3.569877 4.906354 40 H 5.160962 5.044288 3.425997 5.656412 6.477611 41 H 5.600922 5.737748 3.423524 5.337800 6.997640 42 H 4.941326 2.861446 3.751004 6.231364 5.523391 43 H 4.949239 5.357372 7.155721 5.826224 3.494563 44 H 6.457930 4.456084 4.798405 7.242262 7.037082 45 H 6.334312 6.881307 8.582136 6.861694 4.839717 46 H 4.574572 5.196047 6.166607 4.617171 3.723203 47 H 8.290882 8.755107 10.407622 8.609656 6.866756 48 H 7.055579 7.524280 8.543908 6.967063 6.148411 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767230 0.000000 19 C 1.383808 2.789345 7.988079 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398746 4.189250 6.859908 4.127153 4.809244 22 C 6.646952 7.245647 1.368274 8.002131 8.518940 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906371 7.745194 1.475051 9.254284 9.116459 25 C 4.531114 4.159355 7.377919 5.128848 4.792034 26 C 9.121718 9.106156 2.508298 10.483586 10.473152 27 C 8.092818 7.513883 2.483595 9.390175 8.886953 28 C 10.316848 10.099795 3.779015 11.670377 11.478466 29 C 9.415892 8.685038 3.763030 10.695043 10.045666 30 C 10.448292 9.911560 4.266798 11.766134 11.284961 31 C 11.802132 11.137161 5.704945 13.104653 12.499388 32 H 2.764988 3.840230 4.315442 3.983073 4.804378 33 H 4.122717 4.471346 3.648940 5.449179 5.723128 34 H 2.942547 4.211787 4.667370 4.231140 5.211951 35 H 4.560618 3.778959 4.066313 5.578495 4.940567 36 H 3.393704 2.953432 5.334119 4.168972 3.801349 37 H 4.581388 4.586177 4.292230 5.538647 5.538120 38 H 3.964816 2.858735 4.913370 5.016013 4.172594 39 H 3.354319 1.083662 6.547126 3.872964 2.149052 40 H 2.153686 3.871946 8.652153 1.082645 3.412904 41 H 3.838737 2.167502 8.870300 3.399977 1.083186 42 H 3.330990 4.695781 7.083370 3.994119 5.207172 43 H 7.561853 8.280503 2.213114 8.908309 9.542039 44 H 5.405543 4.679189 8.120137 5.875546 5.195345 45 H 9.246000 9.498331 2.735567 10.610798 10.839823 46 H 7.322578 6.547539 2.671348 8.575328 7.909935 47 H 11.253724 11.133751 4.655852 12.616023 12.510991 48 H 9.754693 8.768504 4.633224 10.978448 10.094614 21 22 23 24 25 21 C 0.000000 22 C 6.828763 0.000000 23 C 4.758417 8.822301 0.000000 24 C 7.921324 2.537252 9.766830 0.000000 25 C 2.090488 7.697050 5.220362 8.152720 0.000000 26 C 9.006314 3.024570 11.070632 1.401107 9.319185 27 C 8.082586 3.766187 9.711533 1.400661 7.965108 28 C 10.080060 4.406231 12.172975 2.421725 10.190265 29 C 9.261516 4.947825 10.946248 2.421504 8.964031 30 C 10.194729 5.204318 12.116347 2.791898 10.028330 31 C 11.455821 6.618326 13.393465 4.230061 11.145585 32 H 4.771201 4.231645 4.833506 5.696985 5.925311 33 H 3.247143 3.812108 6.102912 4.677467 3.887984 34 H 2.643767 4.432753 5.190447 5.956522 4.134246 35 H 6.320114 4.865789 5.704541 4.856661 6.508988 36 H 5.987234 5.799071 4.309331 6.372105 6.460070 37 H 6.876428 4.680701 5.933328 5.332241 7.535408 38 H 3.771797 5.619523 5.062886 5.615324 3.253210 39 H 4.685587 7.216249 3.372961 7.353925 4.246645 40 H 4.577372 8.517829 2.162733 9.982236 5.825374 41 H 5.647607 9.387437 2.141042 9.782376 5.308954 42 H 1.081177 6.850743 4.882523 8.259298 3.151402 43 H 7.547595 1.079854 9.792210 2.941927 8.482260 44 H 3.134655 8.547886 5.754047 8.766354 1.080431 45 H 9.154082 2.729479 11.315850 2.161584 9.689096 46 H 7.435461 4.028616 8.799709 2.146040 7.201641 47 H 10.955949 5.071116 13.168131 3.406357 11.128327 48 H 9.588888 5.889945 11.098064 3.406360 9.065591 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806451 6.149695 8.075891 7.528631 8.390662 33 H 5.780749 4.950167 6.877429 6.193605 7.054082 34 H 6.989010 6.420711 8.219750 7.741258 8.550374 35 H 6.176518 4.654252 7.115973 5.837095 6.969794 36 H 7.648288 6.343012 8.704421 7.577641 8.672898 37 H 6.462741 5.534661 7.555808 6.775073 7.691170 38 H 6.955116 5.254456 7.815463 6.342869 7.548503 39 H 8.744794 6.943548 9.630500 8.022758 9.309266 40 H 11.153286 10.224959 12.388478 11.556653 12.572575 41 H 11.163477 9.422884 12.095304 10.502749 11.794537 42 H 9.274469 8.582523 10.428165 9.816405 10.673550 43 H 2.918429 4.303596 4.249166 5.302172 5.278456 44 H 9.939363 8.434674 10.709442 9.324292 10.427395 45 H 1.084615 3.403696 2.134334 3.874721 3.386411 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156168 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379044 3.333625 0.000000 34 H 9.928638 2.566057 1.782873 0.000000 35 H 8.218381 3.061710 4.259107 4.695702 0.000000 36 H 9.956983 2.504804 4.744237 4.525666 1.777798 37 H 9.003778 2.489247 4.906690 4.832542 1.774855 38 H 8.728088 4.038494 2.561580 3.504908 3.445335 39 H 10.466155 4.293020 4.513018 4.671303 3.443489 40 H 13.937582 4.519607 6.127585 4.697423 6.465891 41 H 12.944994 5.777835 6.578206 6.219789 5.491019 42 H 11.981522 4.679420 3.638700 2.536018 6.706066 43 H 6.620846 5.168317 4.627749 5.194631 5.928353 44 H 11.456249 6.865327 4.777288 5.185970 7.123366 45 H 4.587778 6.827805 5.989963 6.995800 6.632269 46 H 4.602265 5.587100 4.443137 5.918878 3.813309 47 H 2.673262 8.952471 7.774476 9.061469 8.130891 48 H 2.673062 8.064320 6.677276 8.280295 6.065758 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957395 4.797999 0.000000 39 H 3.080944 4.623812 2.397953 0.000000 40 H 4.991616 6.210280 5.991033 4.955543 0.000000 41 H 4.454862 6.225475 4.733095 2.503269 4.296827 42 H 6.209565 6.993057 4.582490 5.349218 4.207066 43 H 6.843917 5.658388 6.597563 8.271202 9.357600 44 H 7.145817 8.296362 3.770857 4.608804 6.600540 45 H 7.949256 6.662336 7.477756 9.249074 11.192629 46 H 5.524875 4.943858 4.330638 5.920574 9.461783 47 H 9.685487 8.461734 8.850786 10.690541 13.297025 48 H 7.832040 7.198596 6.433374 8.000930 11.896681 41 42 43 44 45 41 H 0.000000 42 H 6.131465 0.000000 43 H 10.429489 7.500945 0.000000 44 H 5.513197 4.167610 9.336375 0.000000 45 H 11.601486 9.300191 2.270658 10.388570 0.000000 46 H 8.400352 8.002865 4.771607 7.639848 4.294485 47 H 13.148725 11.257271 4.706590 11.657866 2.462451 48 H 10.447337 10.234653 6.321866 9.311017 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486200 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0618309 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2991724168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2307 2044. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000003206 -0.000001692 2 9 0.000000327 -0.000002439 -0.000000414 3 9 -0.000000114 0.000001255 -0.000000162 4 8 -0.000000161 0.000001431 0.000000599 5 7 -0.000000110 -0.000001117 0.000002982 6 7 -0.000000127 -0.000000369 -0.000001183 7 7 -0.000000183 0.000000299 0.000003447 8 7 -0.000000009 -0.000001425 0.000005094 9 7 -0.000000380 0.000002716 -0.000000063 10 6 0.000000084 -0.000000039 0.000000054 11 6 0.000000144 -0.000000405 -0.000001597 12 6 0.000000138 -0.000001568 0.000001286 13 6 -0.000000052 0.000000337 0.000000223 14 6 0.000000034 0.000001039 -0.000002802 15 6 0.000000563 -0.000000894 -0.000001948 16 6 0.000000176 -0.000000861 -0.000000363 17 6 -0.000000314 0.000001937 0.000000123 18 6 0.000000294 -0.000001029 -0.000001541 19 6 -0.000000111 -0.000000623 -0.000000540 20 6 -0.000000245 0.000002252 0.000000183 21 6 -0.000000243 -0.000001764 0.000003480 22 6 0.000000386 -0.000002747 -0.000001665 23 6 -0.000000070 0.000000924 0.000000171 24 6 0.000000147 -0.000000333 -0.000001096 25 6 -0.000000288 0.000000028 0.000004938 26 6 0.000000094 -0.000001092 -0.000001433 27 6 -0.000000135 0.000001304 -0.000000610 28 6 0.000000060 -0.000000345 -0.000001074 29 6 -0.000000350 0.000002057 -0.000000345 30 6 -0.000000112 0.000001261 -0.000000557 31 6 0.000000009 0.000002176 -0.000000452 32 1 0.000000246 -0.000001437 -0.000002066 33 1 0.000000047 -0.000001379 0.000001533 34 1 0.000000216 -0.000002568 0.000000861 35 1 -0.000000075 0.000002000 -0.000002394 36 1 0.000000005 0.000001472 -0.000002876 37 1 0.000000191 0.000000674 -0.000004074 38 1 -0.000000301 0.000001553 0.000001782 39 1 -0.000000340 0.000002907 0.000000510 40 1 0.000000280 -0.000001616 -0.000000547 41 1 -0.000000409 0.000003464 0.000000416 42 1 0.000000190 -0.000003102 0.000003020 43 1 0.000000596 -0.000003704 -0.000001657 44 1 -0.000000498 0.000001020 0.000005903 45 1 0.000000380 -0.000002348 -0.000001818 46 1 -0.000000155 0.000001911 -0.000000381 47 1 0.000000234 -0.000000948 -0.000001307 48 1 -0.000000376 0.000003342 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005903 RMS 0.000001607 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 0.000000080 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= -4.18D-11 DEPred=-5.93D-12 R= 7.05D+00 Trust test= 7.05D+00 RLast= 3.44D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00148 0.00268 0.00402 0.00529 0.00534 Eigenvalues --- 0.00846 0.00910 0.01255 0.01449 0.01495 Eigenvalues --- 0.01553 0.01803 0.01919 0.02074 0.02102 Eigenvalues --- 0.02147 0.02150 0.02170 0.02183 0.02191 Eigenvalues --- 0.02196 0.02200 0.02213 0.02216 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02303 0.02307 Eigenvalues --- 0.02479 0.02508 0.02526 0.02804 0.04003 Eigenvalues --- 0.04877 0.05135 0.05197 0.05603 0.05641 Eigenvalues --- 0.05723 0.05811 0.06199 0.06682 0.06995 Eigenvalues --- 0.07757 0.08136 0.08401 0.09254 0.12432 Eigenvalues --- 0.14649 0.14854 0.15845 0.15951 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16031 0.16078 0.16157 0.16416 0.17226 Eigenvalues --- 0.17522 0.19457 0.20487 0.21148 0.21996 Eigenvalues --- 0.22470 0.22741 0.23505 0.23987 0.24085 Eigenvalues --- 0.24365 0.24657 0.24911 0.24995 0.25141 Eigenvalues --- 0.25178 0.25674 0.25958 0.26343 0.27585 Eigenvalues --- 0.28251 0.28686 0.29470 0.30577 0.31517 Eigenvalues --- 0.32619 0.32891 0.33857 0.34095 0.34542 Eigenvalues --- 0.34560 0.34577 0.34633 0.34901 0.35210 Eigenvalues --- 0.35456 0.35480 0.35528 0.35596 0.35649 Eigenvalues --- 0.35663 0.35719 0.35913 0.36164 0.36282 Eigenvalues --- 0.37016 0.39917 0.40312 0.42016 0.42653 Eigenvalues --- 0.43123 0.43355 0.44502 0.45871 0.46315 Eigenvalues --- 0.46714 0.46981 0.47285 0.47508 0.47619 Eigenvalues --- 0.48070 0.49474 0.49918 0.50469 0.52338 Eigenvalues --- 0.52967 0.53678 0.54791 0.56752 0.61249 Eigenvalues --- 0.64452 0.66754 1.30324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.64345907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47510673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13652 0.00000 0.00000 0.00001 0.00001 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00001 0.00001 3.12620 D5 -2.89364 0.00000 0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 0.00000 -0.00001 -0.00001 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00001 -0.00001 1.30802 D8 3.02885 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00001 0.00001 -1.02080 D11 1.05555 0.00000 0.00000 0.00001 0.00001 1.05556 D12 3.12570 -0.00000 0.00000 0.00001 0.00001 3.12571 D13 1.96473 0.00000 0.00000 0.00002 0.00002 1.96475 D14 -2.24209 0.00000 0.00000 0.00002 0.00002 -2.24207 D15 -0.17194 0.00000 0.00000 0.00002 0.00002 -0.17192 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00001 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95892 0.00000 0.00000 0.00000 0.00000 -2.95892 D38 -0.90909 -0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29165 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78880 D41 -2.89954 0.00000 0.00000 0.00001 0.00001 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00001 0.00001 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00001 0.00001 1.26028 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03994 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93338 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10779 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 0.00000 -0.00000 -0.00000 3.12278 D59 1.02958 0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86222 -0.00000 0.00000 -0.00001 -0.00001 1.86221 D64 -1.28073 -0.00000 0.00000 -0.00001 -0.00001 -1.28074 D65 -2.25823 -0.00000 0.00000 -0.00001 -0.00001 -2.25824 D66 0.88201 -0.00000 0.00000 -0.00000 -0.00000 0.88200 D67 -0.17271 -0.00000 0.00000 -0.00001 -0.00001 -0.17272 D68 2.96752 0.00000 0.00000 -0.00000 -0.00000 2.96752 D69 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13968 D74 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12610 0.00000 0.00000 -0.00001 -0.00001 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95463 -0.00000 0.00000 -0.00010 -0.00010 -2.95473 D90 0.18712 -0.00000 0.00000 -0.00010 -0.00010 0.18702 D91 0.19571 -0.00000 0.00000 -0.00011 -0.00011 0.19560 D92 -2.94573 -0.00000 0.00000 -0.00011 -0.00011 -2.94584 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00165 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 0.00000 -0.00001 -0.00001 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 -0.00001 -0.00001 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00001 0.00001 3.12372 D112 -0.01113 0.00000 0.00000 0.00001 0.00001 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.542596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752665 -1.558300 2.612186 2 9 0 -3.552794 -0.913457 1.744697 3 9 0 -6.942279 -0.983768 -1.480266 4 8 0 -0.784729 0.299787 -1.228699 5 7 0 -2.195070 2.003853 0.780028 6 7 0 1.567057 -1.040567 0.239577 7 7 0 -1.987670 2.740465 -0.330808 8 7 0 -3.818684 3.468494 0.763993 9 7 0 8.690398 0.793421 -1.725968 10 6 0 -1.505634 -0.182744 -0.121269 11 6 0 -0.868716 -1.542335 0.286344 12 6 0 -1.380640 0.832183 1.040490 13 6 0 -2.976782 -0.398526 -0.489475 14 6 0 -0.781420 -2.492667 -0.910484 15 6 0 0.496267 -1.355266 0.897788 16 6 0 -3.934130 -0.758519 0.456870 17 6 0 -3.422979 -0.244149 -1.802621 18 6 0 2.665670 -0.935748 1.068865 19 6 0 -5.270531 -0.961022 0.160308 20 6 0 -4.755768 -0.438713 -2.153999 21 6 0 -3.296004 2.440603 1.410786 22 6 0 2.411261 -1.178463 2.391188 23 6 0 -5.654895 -0.793798 -1.161570 24 6 0 3.970056 -0.574372 0.482552 25 6 0 -2.984935 3.607710 -0.295449 26 6 0 5.154749 -0.667887 1.224750 27 6 0 4.028573 -0.127865 -0.843743 28 6 0 6.371122 -0.314965 0.662395 29 6 0 5.240754 0.226043 -1.417012 30 6 0 6.415548 0.134403 -0.662831 31 6 0 7.675679 0.499480 -1.251985 32 1 0 -1.522909 -1.974272 1.051108 33 1 0 -0.335048 1.139774 1.120111 34 1 0 -1.708645 0.407014 1.988980 35 1 0 -0.118685 -2.072806 -1.667810 36 1 0 -1.769881 -2.649086 -1.348408 37 1 0 -0.384408 -3.458564 -0.591160 38 1 0 -1.020722 1.236752 -1.346089 39 1 0 -2.697594 0.027129 -2.560612 40 1 0 -5.980165 -1.235929 0.930351 41 1 0 -5.099543 -0.319857 -3.174286 42 1 0 -3.663190 1.988314 2.321584 43 1 0 3.089876 -1.147517 3.230597 44 1 0 -3.107209 4.364423 -1.056871 45 1 0 5.132890 -1.030738 2.246637 46 1 0 3.110550 -0.060596 -1.415544 47 1 0 7.286362 -0.390433 1.238561 48 1 0 5.283779 0.573896 -2.443008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734439 4.679096 0.000000 4 O 4.535246 4.239720 6.294937 0.000000 5 N 4.973417 3.359270 6.047380 2.987958 0.000000 6 N 2.561357 5.338016 8.681583 3.079493 4.869721 7 N 5.886427 4.484247 6.303913 2.865343 1.348914 8 N 7.041428 4.498219 5.883552 4.818341 2.186676 9 N 9.346538 12.839575 15.735291 9.500999 11.235595 10 C 3.803136 2.864722 5.660885 1.406748 2.463507 11 C 2.835255 3.118742 6.349888 2.386591 3.818165 12 C 3.568701 2.874268 6.370536 2.405779 1.450499 13 C 4.987399 2.363994 4.129086 2.416441 2.827390 14 C 3.954196 4.150229 6.368486 2.810528 5.007487 15 C 1.745314 4.160209 7.818255 2.983637 4.305907 16 C 5.220257 1.352006 3.584996 3.725571 3.280161 17 C 6.217195 3.612242 3.610599 2.754200 3.637492 18 C 2.535547 6.255121 9.940476 4.325575 5.687836 19 C 6.530494 2.337343 2.342379 4.862242 4.316595 20 C 7.369724 4.107598 2.351984 4.143757 4.596936 21 C 5.816039 3.380408 5.777527 4.225693 1.341887 22 C 1.715825 6.004842 10.124958 5.050064 5.825913 23 C 7.475462 3.588807 1.339781 4.991889 4.854590 24 C 3.981840 7.635526 11.095013 5.128402 6.689134 25 C 7.007970 4.992555 6.176247 4.080958 2.086359 26 C 4.700654 8.726508 12.399798 6.498707 7.832995 27 C 4.972037 8.049490 11.022582 4.847571 6.776030 28 C 6.075740 10.000684 13.501294 7.427002 8.875270 29 C 6.289774 9.413891 12.243119 6.028876 7.954815 30 C 6.757161 10.308348 13.429448 7.224372 8.928574 31 C 8.191116 11.707053 14.694790 8.462796 10.189402 32 H 2.790741 2.393079 6.062881 3.303600 4.043608 33 H 3.269405 3.867784 7.411268 2.534699 2.078935 34 H 3.210746 2.281272 6.431242 3.349414 2.061084 35 H 4.397992 4.978193 6.912497 2.503124 5.188684 36 H 4.820722 3.969695 5.435473 3.111383 5.134283 37 H 3.894273 4.687480 7.065466 3.833003 5.915797 38 H 5.159957 4.537372 6.325627 0.973334 2.547138 39 H 6.416830 4.489070 4.495154 2.346783 3.914057 40 H 6.947193 2.580557 2.607743 5.832021 4.984548 41 H 8.322580 5.190490 2.589625 4.773562 5.428830 42 H 5.671216 2.960618 5.834360 4.872491 2.128852 43 H 2.452291 6.810855 11.084367 6.082151 6.623223 44 H 7.964876 5.991940 6.594708 4.684518 3.127057 45 H 4.426998 8.700965 12.637314 6.990455 8.065896 46 H 4.901565 7.423924 10.095336 3.916374 6.101811 47 H 6.777902 10.863565 14.498218 8.467956 9.789812 48 H 7.115633 9.891113 12.362431 6.194874 8.268369 6 7 8 9 10 6 N 0.000000 7 N 5.220884 0.000000 8 N 7.043639 2.254157 0.000000 9 N 7.613729 10.943427 13.032001 0.000000 10 C 3.210530 2.970087 4.411964 10.367595 0.000000 11 C 2.487358 4.469374 5.834284 10.043994 1.555731 12 C 3.582956 2.427032 3.601478 10.444166 1.547703 13 C 4.646526 3.294963 4.151364 11.792910 1.531800 14 C 2.991084 5.401549 6.896687 10.058764 2.546191 15 C 1.295712 4.945139 6.473435 8.868187 2.533948 16 C 5.512697 4.080690 4.239728 12.905503 2.561904 17 C 5.450258 3.624123 4.530763 12.157974 2.550868 18 C 1.380455 6.093210 7.844561 6.862832 4.402637 19 C 6.838510 4.971858 4.700309 14.196607 3.854796 20 C 6.787456 4.592774 4.965791 13.509284 3.841990 21 C 6.094230 2.198818 1.322156 12.499051 3.526268 22 C 2.315410 6.489827 7.940667 7.763174 4.758777 23 C 7.360754 5.160399 5.024599 14.443865 4.321109 24 C 2.459833 6.866164 8.780002 5.387954 5.522785 25 C 6.527891 1.322082 1.355335 12.094628 4.072617 26 C 3.739116 8.065406 9.891635 4.831457 6.812329 27 C 2.840011 6.684729 8.780549 4.833188 5.581436 28 C 4.876917 8.954972 10.870006 3.508823 7.916748 29 C 4.224292 7.729960 9.866291 3.509617 6.881847 30 C 5.069789 8.804311 10.857785 2.596056 7.946005 31 C 6.473930 9.962475 12.041578 1.157893 9.275800 32 H 3.328405 4.935022 5.914112 10.940015 2.141107 33 H 3.024439 2.720025 4.205410 9.469889 2.158784 34 H 3.985740 3.302160 3.914782 11.049445 2.200495 35 H 2.746884 5.333691 7.092931 9.263832 2.808514 36 H 4.030408 5.489098 6.788565 11.018659 2.767406 37 H 3.216372 6.408291 7.849512 10.085597 3.494130 38 H 3.794354 2.055952 4.154721 9.728654 1.936568 39 H 5.212321 3.583045 4.914553 11.444222 2.723088 40 H 7.581286 5.774274 5.179891 15.046584 4.715562 41 H 7.524456 5.209097 5.612686 13.910410 4.717615 42 H 6.392523 3.226186 2.154345 13.054562 3.916129 43 H 3.358067 7.319938 8.667174 7.726617 5.769273 44 H 7.262469 2.101850 2.150449 12.344362 4.910919 45 H 4.091888 8.459762 10.127783 5.636046 7.099019 46 H 2.466200 5.917301 8.075837 5.653354 4.795751 47 H 5.842183 9.913280 11.765993 3.487300 8.898959 48 H 4.859710 7.875874 10.075633 3.488179 7.215200 11 12 13 14 15 11 C 0.000000 12 C 2.543450 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063052 0.000000 15 C 1.507327 2.885840 3.860300 2.489180 0.000000 16 C 3.168629 3.064516 1.393442 3.849221 4.492096 17 C 3.545888 3.662366 1.395449 3.581839 4.887461 18 C 3.670446 4.415768 5.878290 4.268988 2.216207 19 C 4.441823 4.372821 2.449470 4.862576 5.827114 20 C 4.720427 4.817825 2.436607 4.643328 6.143073 21 C 4.797905 2.528390 3.431260 6.004047 5.390093 22 C 3.914207 4.499510 6.159344 4.777173 2.434893 23 C 5.056113 5.075642 2.789309 5.167200 6.510990 24 C 4.938538 5.560543 7.016716 5.310078 3.584610 25 C 5.598198 3.473045 4.010939 6.515239 6.178487 26 C 6.158522 6.707866 8.314620 6.567127 4.720260 27 C 5.221231 5.807892 7.019526 5.360296 4.125122 28 C 7.352762 7.845299 9.418975 7.640366 5.970893 29 C 6.584391 7.088694 8.293269 6.626805 5.510808 30 C 7.534779 8.010540 9.409034 7.665454 6.300202 31 C 8.918641 9.347890 10.717405 8.977310 7.720465 32 H 1.095172 2.810079 2.640098 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185354 2.639267 34 H 2.721104 1.089949 2.898241 4.204139 3.026212 35 H 2.159321 4.167300 3.515737 1.090433 2.734104 36 H 2.170118 4.239997 2.694326 1.092382 3.443079 37 H 2.162523 4.697369 4.011805 1.092037 2.723311 38 H 3.226650 2.447239 2.689627 3.762391 3.748973 39 H 3.730036 3.917961 2.132777 3.569876 4.906352 40 H 5.160963 5.044289 3.425997 5.656413 6.477612 41 H 5.600921 5.737750 3.423524 5.337798 6.997639 42 H 4.941332 2.861446 3.751027 6.231376 5.523386 43 H 4.949238 5.357359 7.155715 5.826227 3.494562 44 H 6.457930 4.456084 4.798399 7.242265 7.037085 45 H 6.334331 6.881230 8.582119 6.861757 4.839730 46 H 4.574552 5.196147 6.166637 4.617086 3.723191 47 H 8.290892 8.755053 10.407608 8.609698 6.866763 48 H 7.055564 7.524357 8.543931 6.967000 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767229 0.000000 19 C 1.383808 2.789345 7.988079 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398756 4.189272 6.859899 4.127167 4.809269 22 C 6.646948 7.245642 1.368274 8.002127 8.518936 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906372 7.745194 1.475051 9.254285 9.116459 25 C 4.531104 4.159359 7.377920 5.128837 4.792035 26 C 9.121709 9.106149 2.508298 10.483579 10.473148 27 C 8.092833 7.513893 2.483595 9.390186 8.886959 28 C 10.316841 10.099789 3.779016 11.670372 11.478462 29 C 9.415907 8.685047 3.763030 10.695054 10.045672 30 C 10.448296 9.911561 4.266800 11.766137 11.284962 31 C 11.802136 11.137163 5.704946 13.104656 12.499389 32 H 2.764988 3.840229 4.315443 3.983073 4.804376 33 H 4.122717 4.471345 3.648935 5.449180 5.723128 34 H 2.942552 4.211792 4.667360 4.231146 5.211957 35 H 4.560619 3.778958 4.066316 5.578495 4.940565 36 H 3.393706 2.953432 5.334121 4.168973 3.801348 37 H 4.581390 4.586177 4.292233 5.538648 5.538119 38 H 3.964810 2.858728 4.913375 5.016006 4.172586 39 H 3.354320 1.083662 6.547125 3.872964 2.149052 40 H 2.153686 3.871946 8.652153 1.082645 3.412904 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331014 4.695813 7.083355 3.994151 5.207209 43 H 7.561848 8.280497 2.213116 8.908304 9.542034 44 H 5.405530 4.679187 8.120142 5.875530 5.195340 45 H 9.245984 9.498321 2.735570 10.610787 10.839818 46 H 7.322605 6.547558 2.671347 8.575348 7.909947 47 H 11.253710 11.133741 4.655852 12.616013 12.510984 48 H 9.754715 8.768519 4.633224 10.978465 10.094623 21 22 23 24 25 21 C 0.000000 22 C 6.828741 0.000000 23 C 4.758438 8.822297 0.000000 24 C 7.921320 2.537254 9.766830 0.000000 25 C 2.090487 7.697038 5.220356 8.152729 0.000000 26 C 9.006250 3.024564 11.070627 1.401107 9.319130 27 C 8.082657 3.766196 9.711541 1.400661 7.965202 28 C 10.080009 4.406229 12.172971 2.421726 10.190223 29 C 9.261585 4.947833 10.946255 2.421504 8.964125 30 C 10.194738 5.204322 12.116349 2.791899 10.028356 31 C 11.455834 6.618331 13.393467 4.230062 11.145616 32 H 4.771201 4.231645 4.833505 5.696985 5.925306 33 H 3.247139 3.812095 6.102913 4.677467 3.887984 34 H 2.643766 4.432734 5.190453 5.956516 4.134245 35 H 6.320125 4.865793 5.704539 4.856662 6.508996 36 H 5.987247 5.799074 4.309331 6.372105 6.460075 37 H 6.876435 4.680708 5.933328 5.332239 7.535411 38 H 3.771807 5.619521 5.062879 5.615333 3.253216 39 H 4.685611 7.216244 3.372961 7.353925 4.246656 40 H 4.577382 8.517827 2.162733 9.982238 5.825360 41 H 5.647635 9.387432 2.141042 9.782376 5.308960 42 H 1.081177 6.850713 4.882560 8.259288 3.151401 43 H 7.547568 1.079854 9.792205 2.941931 8.482247 44 H 3.134655 8.547877 5.754034 8.766367 1.080431 45 H 9.153967 2.729465 11.315844 2.161584 9.688988 46 H 7.435595 4.028628 8.799723 2.146040 7.201807 47 H 10.955861 5.071110 13.168124 3.406358 11.128247 48 H 9.589004 5.889955 11.098075 3.406361 9.065742 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806461 6.149685 8.075898 7.528622 8.390662 33 H 5.780697 4.950234 6.877390 6.193664 7.054091 34 H 6.988965 6.420753 8.219715 7.741297 8.550376 35 H 6.176553 4.654205 7.116000 5.837054 6.969789 36 H 7.648320 6.342973 8.704446 7.577604 8.672894 37 H 6.462791 5.534596 7.555846 6.775014 7.691161 38 H 6.955092 5.254513 7.815446 6.342921 7.548519 39 H 8.744788 6.943557 9.630494 8.022766 9.309267 40 H 11.153279 10.224971 12.388473 11.556665 12.572579 41 H 11.163474 9.422887 12.095301 10.502751 11.794537 42 H 9.274400 8.582582 10.428107 9.816462 10.673550 43 H 2.918418 4.303613 4.249162 5.302189 5.278465 44 H 9.939310 8.434776 10.709403 9.324397 10.427427 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379055 3.333625 0.000000 34 H 9.928642 2.566053 1.782873 0.000000 35 H 8.218374 3.061710 4.259107 4.695700 0.000000 36 H 9.956976 2.504804 4.744237 4.525666 1.777798 37 H 9.003766 2.489247 4.906689 4.832538 1.774855 38 H 8.728105 4.038493 2.561581 3.504909 3.445338 39 H 10.466156 4.293019 4.513017 4.671308 3.443486 40 H 13.937586 4.519609 6.127586 4.697429 6.465892 41 H 12.944994 5.777833 6.578205 6.219795 5.491016 42 H 11.981526 4.679423 3.638693 2.536017 6.706078 43 H 6.620855 5.168316 4.627738 5.194611 5.928357 44 H 11.456288 6.865322 4.777289 5.185969 7.123373 45 H 4.587777 6.827826 5.989869 6.995721 6.632333 46 H 4.602265 5.587081 4.443262 5.918959 3.813212 47 H 2.673262 8.952483 7.774410 9.061413 8.130935 48 H 2.673062 8.064305 6.677368 8.280359 6.065689 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957396 4.798001 0.000000 39 H 3.080944 4.623811 2.397948 0.000000 40 H 4.991617 6.210282 5.991027 4.955543 0.000000 41 H 4.454861 6.225474 4.733088 2.503269 4.296827 42 H 6.209583 6.993066 4.582500 5.349247 4.207094 43 H 6.843920 5.658393 6.597561 8.271197 9.357595 44 H 7.145820 8.296365 3.770862 4.608811 6.600521 45 H 7.949317 6.662432 7.477709 9.249065 11.192618 46 H 5.524798 4.943736 4.330744 5.920593 9.461803 47 H 9.685529 8.461798 8.850751 10.690532 13.297015 48 H 7.831978 7.198501 6.433455 8.000944 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131504 0.000000 43 H 10.429484 7.500910 0.000000 44 H 5.513196 4.167609 9.336366 0.000000 45 H 11.601484 9.300070 2.270620 10.388462 0.000000 46 H 8.400358 8.002981 4.771630 7.640024 4.294485 47 H 13.148721 11.257178 4.706578 11.657786 2.462448 48 H 10.447342 10.234753 6.321887 9.311184 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893669 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2989117907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 728. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000312 -0.000003091 -0.000001826 2 9 0.000000329 -0.000002421 -0.000000443 3 9 -0.000000241 0.000001229 -0.000000183 4 8 -0.000000077 0.000001236 0.000000464 5 7 0.000000024 -0.000001308 0.000003221 6 7 -0.000000126 -0.000000266 -0.000001141 7 7 -0.000000471 0.000000331 0.000003721 8 7 -0.000000067 -0.000001417 0.000004687 9 7 -0.000000435 0.000002687 -0.000000055 10 6 0.000000091 -0.000000045 0.000000251 11 6 0.000000242 -0.000000499 -0.000001605 12 6 0.000000080 -0.000001402 0.000001318 13 6 -0.000000219 0.000000236 0.000000043 14 6 -0.000000013 0.000001107 -0.000002765 15 6 0.000000425 -0.000000913 -0.000001919 16 6 0.000000281 -0.000000849 -0.000000273 17 6 -0.000000301 0.000001907 0.000000155 18 6 0.000000208 -0.000001148 -0.000001411 19 6 -0.000000181 -0.000000619 -0.000000597 20 6 -0.000000275 0.000002235 0.000000180 21 6 0.000000073 -0.000001972 0.000003433 22 6 0.000000479 -0.000002751 -0.000001600 23 6 0.000000114 0.000000977 0.000000180 24 6 0.000000121 -0.000000326 -0.000001110 25 6 -0.000000283 0.000000415 0.000004834 26 6 0.000000301 -0.000001063 -0.000001443 27 6 -0.000000102 0.000001384 -0.000000695 28 6 0.000000023 -0.000000356 -0.000001223 29 6 -0.000000259 0.000002066 -0.000000237 30 6 -0.000000130 0.000001197 -0.000000501 31 6 -0.000000044 0.000002220 -0.000000420 32 1 0.000000233 -0.000001495 -0.000002068 33 1 0.000000071 -0.000001392 0.000001591 34 1 0.000000202 -0.000002551 0.000000855 35 1 -0.000000046 0.000002010 -0.000002448 36 1 0.000000012 0.000001496 -0.000002872 37 1 0.000000187 0.000000692 -0.000004099 38 1 -0.000000238 0.000001609 0.000001769 39 1 -0.000000363 0.000002893 0.000000559 40 1 0.000000284 -0.000001621 -0.000000498 41 1 -0.000000399 0.000003467 0.000000434 42 1 0.000000122 -0.000003145 0.000003072 43 1 0.000000582 -0.000003700 -0.000001743 44 1 -0.000000544 0.000001051 0.000005886 45 1 0.000000382 -0.000002438 -0.000001806 46 1 -0.000000172 0.000001950 -0.000000402 47 1 0.000000204 -0.000000985 -0.000001324 48 1 -0.000000395 0.000003379 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005886 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000067 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= -2.14D-11 DEPred=-4.54D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 2.13D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00174 0.00259 0.00381 0.00517 0.00540 Eigenvalues --- 0.00839 0.00920 0.01250 0.01446 0.01499 Eigenvalues --- 0.01560 0.01804 0.01917 0.02078 0.02102 Eigenvalues --- 0.02147 0.02151 0.02170 0.02183 0.02191 Eigenvalues --- 0.02196 0.02200 0.02213 0.02216 0.02236 Eigenvalues --- 0.02256 0.02272 0.02281 0.02301 0.02310 Eigenvalues --- 0.02471 0.02510 0.02525 0.02800 0.04015 Eigenvalues --- 0.04879 0.05135 0.05192 0.05600 0.05642 Eigenvalues --- 0.05722 0.05779 0.06183 0.06671 0.06993 Eigenvalues --- 0.07740 0.08158 0.08392 0.09262 0.12446 Eigenvalues --- 0.14666 0.14857 0.15870 0.15950 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16032 0.16078 0.16158 0.16455 0.17228 Eigenvalues --- 0.17556 0.19353 0.20418 0.21272 0.22008 Eigenvalues --- 0.22473 0.22742 0.23499 0.23987 0.24085 Eigenvalues --- 0.24322 0.24626 0.24903 0.24995 0.25119 Eigenvalues --- 0.25197 0.25686 0.25961 0.26431 0.27590 Eigenvalues --- 0.28171 0.28784 0.29483 0.30614 0.31522 Eigenvalues --- 0.32722 0.32862 0.33918 0.34115 0.34536 Eigenvalues --- 0.34562 0.34580 0.34648 0.34903 0.35188 Eigenvalues --- 0.35453 0.35479 0.35523 0.35598 0.35648 Eigenvalues --- 0.35671 0.35716 0.35918 0.36164 0.36288 Eigenvalues --- 0.37022 0.39911 0.40357 0.42000 0.42649 Eigenvalues --- 0.43099 0.43359 0.44464 0.45873 0.46292 Eigenvalues --- 0.46715 0.46942 0.47285 0.47501 0.47632 Eigenvalues --- 0.48092 0.49494 0.49820 0.50560 0.52452 Eigenvalues --- 0.53021 0.53624 0.54745 0.56791 0.61118 Eigenvalues --- 0.64519 0.66717 1.30295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.90093555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73826881D-03 Quartic linear search produced a step of -0.34728. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 0.00000 -0.00000 2.58566 R33 2.78744 0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 -0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 -0.00000 0.00000 -0.00000 3.12619 D5 -2.89365 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00001 -0.81477 D7 1.30802 0.00000 0.00000 0.00000 0.00001 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05556 0.00000 -0.00000 -0.00000 -0.00000 1.05556 D12 3.12571 -0.00000 -0.00000 -0.00000 -0.00000 3.12571 D13 1.96475 -0.00000 -0.00001 0.00000 -0.00001 1.96475 D14 -2.24207 -0.00000 -0.00001 0.00000 -0.00000 -2.24208 D15 -0.17192 -0.00000 -0.00001 0.00000 -0.00000 -0.17193 D16 -0.02037 0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90909 0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78880 0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26028 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 -0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93338 0.00000 -0.00000 -0.00000 -0.00000 -0.93338 D53 2.21033 0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 0.00000 -0.00000 0.00000 3.12278 D59 1.02958 0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86221 0.00000 0.00000 -0.00001 -0.00000 1.86220 D64 -1.28074 0.00000 0.00000 -0.00001 -0.00000 -1.28074 D65 -2.25824 -0.00000 0.00000 -0.00001 -0.00001 -2.25824 D66 0.88200 -0.00000 0.00000 -0.00001 -0.00001 0.88200 D67 -0.17272 -0.00000 0.00000 -0.00001 -0.00000 -0.17273 D68 2.96752 -0.00000 0.00000 -0.00001 -0.00001 2.96751 D69 0.00807 0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95473 0.00000 0.00003 0.00000 0.00004 -2.95469 D90 0.18702 0.00000 0.00003 0.00000 0.00004 0.18706 D91 0.19560 0.00000 0.00004 0.00000 0.00004 0.19564 D92 -2.94584 0.00000 0.00004 0.00000 0.00004 -2.94580 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12371 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.200965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558281 2.612193 2 9 0 -3.552795 -0.913460 1.744699 3 9 0 -6.942278 -0.983780 -1.480266 4 8 0 -0.784728 0.299784 -1.228696 5 7 0 -2.195075 2.003856 0.780022 6 7 0 1.567058 -1.040565 0.239581 7 7 0 -1.987667 2.740468 -0.330812 8 7 0 -3.818690 3.468496 0.763973 9 7 0 8.690400 0.793416 -1.725971 10 6 0 -1.505635 -0.182744 -0.121266 11 6 0 -0.868715 -1.542332 0.286351 12 6 0 -1.380645 0.832187 1.040491 13 6 0 -2.976782 -0.398529 -0.489473 14 6 0 -0.781418 -2.492666 -0.910475 15 6 0 0.496268 -1.355258 0.897794 16 6 0 -3.934130 -0.758524 0.456872 17 6 0 -3.422979 -0.244154 -1.802620 18 6 0 2.665672 -0.935743 1.068867 19 6 0 -5.270531 -0.961029 0.160308 20 6 0 -4.755768 -0.438721 -2.153998 21 6 0 -3.296014 2.440605 1.410771 22 6 0 2.411263 -1.178449 2.391192 23 6 0 -5.654894 -0.793807 -1.161569 24 6 0 3.970057 -0.574372 0.482552 25 6 0 -2.984933 3.607713 -0.295461 26 6 0 5.154755 -0.667927 1.224737 27 6 0 4.028569 -0.127828 -0.843731 28 6 0 6.371129 -0.315006 0.662381 29 6 0 5.240751 0.226079 -1.417000 30 6 0 6.415550 0.134400 -0.662832 31 6 0 7.675681 0.499476 -1.251987 32 1 0 -1.522907 -1.974269 1.051116 33 1 0 -0.335054 1.139778 1.120116 34 1 0 -1.708654 0.407021 1.988980 35 1 0 -0.118684 -2.072806 -1.667803 36 1 0 -1.769879 -2.649088 -1.348398 37 1 0 -0.384403 -3.458562 -0.591150 38 1 0 -1.020719 1.236751 -1.346088 39 1 0 -2.697594 0.027126 -2.560609 40 1 0 -5.980164 -1.235938 0.930352 41 1 0 -5.099542 -0.319866 -3.174285 42 1 0 -3.663207 1.988315 2.321565 43 1 0 3.089880 -1.147496 3.230599 44 1 0 -3.107201 4.364426 -1.056884 45 1 0 5.132900 -1.030810 2.246612 46 1 0 3.110542 -0.060529 -1.415523 47 1 0 7.286373 -0.390505 1.238537 48 1 0 5.283771 0.573962 -2.442987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734440 4.679096 0.000000 4 O 4.535242 4.239721 6.294938 0.000000 5 N 4.973414 3.359276 6.047381 2.987957 0.000000 6 N 2.561357 5.338017 8.681583 3.079492 4.869725 7 N 5.886421 4.484257 6.303922 2.865344 1.348914 8 N 7.041427 4.498228 5.883551 4.818338 2.186676 9 N 9.346537 12.839579 15.735291 9.501000 11.235600 10 C 3.803133 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118741 6.349889 2.386591 3.818166 12 C 3.568698 2.874270 6.370535 2.405780 1.450499 13 C 4.987398 2.363994 4.129085 2.416442 2.827391 14 C 3.954198 4.150226 6.368484 2.810526 5.007487 15 C 1.745314 4.160209 7.818256 2.983635 4.305908 16 C 5.220257 1.352006 3.584996 3.725572 3.280165 17 C 6.217195 3.612242 3.610599 2.754201 3.637491 18 C 2.535547 6.255124 9.940477 4.325573 5.687840 19 C 6.530494 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596935 21 C 5.816040 3.380414 5.777521 4.225690 1.341887 22 C 1.715825 6.004844 10.124960 5.050062 5.825915 23 C 7.475462 3.588807 1.339781 4.991890 4.854591 24 C 3.981840 7.635529 11.095014 5.128402 6.689140 25 C 7.007966 4.992567 6.176257 4.080958 2.086360 26 C 4.700654 8.726516 12.399799 6.498713 7.833020 27 C 4.972036 8.049488 11.022581 4.847564 6.776015 28 C 6.075740 10.000691 13.501296 7.427007 8.875292 29 C 6.289772 9.413890 12.243118 6.028871 7.954803 30 C 6.757160 10.308352 13.429448 7.224373 8.928580 31 C 8.191115 11.707057 14.694791 8.462798 10.189408 32 H 2.790742 2.393077 6.062883 3.303600 4.043610 33 H 3.269396 3.867784 7.411268 2.534702 2.078935 34 H 3.210748 2.281271 6.431237 3.349415 2.061084 35 H 4.397994 4.978189 6.912494 2.503121 5.188682 36 H 4.820723 3.969690 5.435471 3.111382 5.134282 37 H 3.894278 4.687477 7.065465 3.833001 5.915798 38 H 5.159950 4.537375 6.325632 0.973334 2.547137 39 H 6.416829 4.489070 4.495154 2.346783 3.914053 40 H 6.947194 2.580557 2.607744 5.832022 4.984552 41 H 8.322581 5.190490 2.589625 4.773563 5.428827 42 H 5.671221 2.960619 5.834345 4.872487 2.128852 43 H 2.452292 6.810859 11.084369 6.082148 6.623223 44 H 7.964871 5.991953 6.594723 4.684519 3.127058 45 H 4.426999 8.700975 12.637315 6.990463 8.065934 46 H 4.901564 7.423917 10.095334 3.916358 6.101776 47 H 6.777902 10.863574 14.498220 8.467964 9.789844 48 H 7.115631 9.891109 12.362429 6.194866 8.268344 6 7 8 9 10 6 N 0.000000 7 N 5.220884 0.000000 8 N 7.043642 2.254157 0.000000 9 N 7.613729 10.943427 13.032006 0.000000 10 C 3.210531 2.970090 4.411963 10.367598 0.000000 11 C 2.487357 4.469376 5.834284 10.043995 1.555731 12 C 3.582961 2.427032 3.601478 10.444173 1.547703 13 C 4.646527 3.294970 4.151363 11.792913 1.531801 14 C 2.991081 5.401550 6.896684 10.058763 2.546190 15 C 1.295712 4.945137 6.473435 8.868187 2.533947 16 C 5.512697 4.080700 4.239732 12.905505 2.561905 17 C 5.450258 3.624128 4.530756 12.157975 2.550868 18 C 1.380455 6.093209 7.844566 6.862831 4.402638 19 C 6.838511 4.971869 4.700313 14.196609 3.854796 20 C 6.787456 4.592780 4.965784 13.509285 3.841990 21 C 6.094235 2.198818 1.322156 12.499059 3.526266 22 C 2.315410 6.489823 7.940670 7.763172 4.758777 23 C 7.360754 5.160408 5.024598 14.443867 4.321109 24 C 2.459833 6.866164 8.780009 5.387954 5.522787 25 C 6.527892 1.322082 1.355335 12.094627 4.072619 26 C 3.739113 8.065426 9.891664 4.831457 6.812336 27 C 2.840015 6.684707 8.780531 4.833188 5.581432 28 C 4.876915 8.954989 10.870033 3.508823 7.916755 29 C 4.224295 7.729941 9.866274 3.509617 6.881844 30 C 5.069790 8.804311 10.857791 2.596056 7.946008 31 C 6.473930 9.962475 12.041583 1.157893 9.275803 32 H 3.328405 4.935026 5.914115 10.940015 2.141107 33 H 3.024445 2.720024 4.205411 9.469899 2.158785 34 H 3.985749 3.302160 3.914782 11.049456 2.200495 35 H 2.746882 5.333690 7.092926 9.263831 2.808513 36 H 4.030406 5.489101 6.788561 11.018658 2.767405 37 H 3.216368 6.408293 7.849510 10.085593 3.494129 38 H 3.794351 2.055952 4.154718 9.728653 1.936568 39 H 5.212321 3.583046 4.914543 11.444222 2.723088 40 H 7.581285 5.774285 5.179898 15.046586 4.715562 41 H 7.524456 5.209103 5.612677 13.910410 4.717616 42 H 6.392531 3.226186 2.154345 13.054575 3.916126 43 H 3.358067 7.319932 8.667177 7.726613 5.769272 44 H 7.262469 2.101851 2.150449 12.344358 4.910922 45 H 4.091882 8.459795 10.127829 5.636047 7.099028 46 H 2.466207 5.917256 8.075795 5.653354 4.795740 47 H 5.842180 9.913308 11.766032 3.487300 8.898968 48 H 4.859714 7.875840 10.075600 3.488178 7.215194 11 12 13 14 15 11 C 0.000000 12 C 2.543450 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885841 3.860299 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849218 4.492096 17 C 3.545889 3.662364 1.395449 3.581839 4.887461 18 C 3.670445 4.415774 5.878291 4.268985 2.216207 19 C 4.441822 4.372821 2.449470 4.862574 5.827115 20 C 4.720428 4.817823 2.436607 4.643328 6.143073 21 C 4.797905 2.528390 3.431256 6.004044 5.390095 22 C 3.914207 4.499513 6.159345 4.777173 2.434893 23 C 5.056113 5.075641 2.789309 5.167198 6.510990 24 C 4.938538 5.560550 7.016718 5.310076 3.584610 25 C 5.598200 3.473046 4.010945 6.515239 6.178486 26 C 6.158518 6.707887 8.314625 6.567113 4.720257 27 C 5.221235 5.807883 7.019524 5.360307 4.125124 28 C 7.352759 7.845318 9.418980 7.640354 5.970891 29 C 6.584395 7.088689 8.293267 6.626814 5.510809 30 C 7.534779 8.010547 9.409036 7.665452 6.300202 31 C 8.918641 9.347897 10.717407 8.977309 7.720465 32 H 1.095172 2.810080 2.640099 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185355 2.639267 34 H 2.721106 1.089949 2.898239 4.204140 3.026218 35 H 2.159321 4.167299 3.515734 1.090433 2.734104 36 H 2.170118 4.239996 2.694324 1.092382 3.443079 37 H 2.162523 4.697370 4.011804 1.092037 2.723311 38 H 3.226649 2.447238 2.689630 3.762390 3.748968 39 H 3.730038 3.917959 2.132777 3.569877 4.906352 40 H 5.160961 5.044288 3.425997 5.656409 6.477612 41 H 5.600922 5.737749 3.423524 5.337798 6.997639 42 H 4.941331 2.861446 3.751019 6.231372 5.523390 43 H 4.949238 5.357360 7.155716 5.826228 3.494563 44 H 6.457933 4.456085 4.798407 7.242266 7.037084 45 H 6.334323 6.881261 8.582125 6.861733 4.839725 46 H 4.574560 5.196124 6.166630 4.617112 3.723196 47 H 8.290888 8.755079 10.407614 8.609681 6.866760 48 H 7.055570 7.524343 8.543927 6.967017 6.148406 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630485 6.767229 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398756 4.189264 6.859907 4.127165 4.809260 22 C 6.646950 7.245643 1.368274 8.002129 8.518936 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906374 7.745194 1.475051 9.254286 9.116459 25 C 4.531115 4.159362 7.377920 5.128849 4.792040 26 C 9.121714 9.106151 2.508298 10.483583 10.473149 27 C 8.092831 7.513891 2.483595 9.390185 8.886958 28 C 10.316846 10.099792 3.779016 11.670376 11.478464 29 C 9.415905 8.685046 3.763030 10.695053 10.045671 30 C 10.448298 9.911562 4.266799 11.766138 11.284963 31 C 11.802139 11.137164 5.704946 13.104658 12.499390 32 H 2.764988 3.840232 4.315443 3.983074 4.804379 33 H 4.122717 4.471346 3.648941 5.449180 5.723128 34 H 2.942549 4.211789 4.667371 4.231143 5.211953 35 H 4.560615 3.778955 4.066314 5.578491 4.940563 36 H 3.393702 2.953432 5.334120 4.168968 3.801348 37 H 4.581388 4.586177 4.292229 5.538646 5.538119 38 H 3.964814 2.858732 4.913371 5.016011 4.172591 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652154 1.082645 3.412904 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331007 4.695799 7.083366 3.994140 5.207194 43 H 7.561850 8.280498 2.213115 8.908306 9.542035 44 H 5.405542 4.679193 8.120140 5.875545 5.195349 45 H 9.245990 9.498324 2.735569 10.610792 10.839819 46 H 7.322599 6.547553 2.671348 8.575344 7.909943 47 H 11.253717 11.133745 4.655852 12.616018 12.510986 48 H 9.754712 8.768516 4.633224 10.978462 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828747 0.000000 23 C 4.758432 8.822299 0.000000 24 C 7.921330 2.537253 9.766831 0.000000 25 C 2.090488 7.697037 5.220365 8.152731 0.000000 26 C 9.006280 3.024566 11.070629 1.401107 9.319153 27 C 8.082644 3.766192 9.711540 1.400661 7.965178 28 C 10.080036 4.406230 12.172973 2.421725 10.190244 29 C 9.261574 4.947830 10.946255 2.421504 8.964104 30 C 10.194748 5.204320 12.116350 2.791899 10.028356 31 C 11.455843 6.618329 13.393468 4.230061 11.145616 32 H 4.771203 4.231646 4.833507 5.696985 5.925311 33 H 3.247140 3.812095 6.102913 4.677475 3.887984 34 H 2.643767 4.432743 5.190449 5.956527 4.134246 35 H 6.320120 4.865793 5.704536 4.856659 6.508993 36 H 5.987243 5.799074 4.309329 6.372103 6.460076 37 H 6.876434 4.680708 5.933328 5.332234 7.535412 38 H 3.771803 5.619515 5.062884 5.615331 3.253216 39 H 4.685600 7.216243 3.372961 7.353925 4.246653 40 H 4.577383 8.517828 2.162733 9.982239 5.825373 41 H 5.647624 9.387433 2.141042 9.782375 5.308962 42 H 1.081177 6.850725 4.882546 8.259301 3.151401 43 H 7.547574 1.079854 9.792207 2.941929 8.482244 44 H 3.134655 8.547874 5.754048 8.766366 1.080431 45 H 9.154012 2.729470 11.315846 2.161584 9.689026 46 H 7.435561 4.028624 8.799719 2.146040 7.201760 47 H 10.955901 5.071111 13.168127 3.406358 11.128280 48 H 9.588979 5.889951 11.098073 3.406360 9.065703 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806457 6.149689 8.075895 7.528625 8.390662 33 H 5.780722 4.950224 6.877413 6.193658 7.054101 34 H 6.988989 6.420751 8.219738 7.741296 8.550387 35 H 6.176539 4.654218 7.115989 5.837064 6.969788 36 H 7.648306 6.342983 8.704435 7.577613 8.672892 37 H 6.462768 5.534610 7.555826 6.775025 7.691156 38 H 6.955100 5.254497 7.815454 6.342909 7.548517 39 H 8.744789 6.943555 9.630497 8.022764 9.309267 40 H 11.153283 10.224969 12.388477 11.556664 12.572580 41 H 11.163475 9.422885 12.095302 10.502750 11.794537 42 H 9.274433 8.582574 10.428139 9.816456 10.673564 43 H 2.918421 4.303606 4.249162 5.302182 5.278461 44 H 9.939331 8.434749 10.709421 9.324371 10.427425 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379065 3.333624 0.000000 34 H 9.928653 2.566054 1.782873 0.000000 35 H 8.218374 3.061711 4.259108 4.695701 0.000000 36 H 9.956975 2.504804 4.744238 4.525665 1.777798 37 H 9.003762 2.489248 4.906690 4.832540 1.774855 38 H 8.728104 4.038493 2.561581 3.504908 3.445335 39 H 10.466157 4.293021 4.513018 4.671305 3.443485 40 H 13.937588 4.519608 6.127586 4.697425 6.465887 41 H 12.944994 5.777836 6.578206 6.219790 5.491014 42 H 11.981540 4.679423 3.638695 2.536017 6.706072 43 H 6.620851 5.168317 4.627735 5.194619 5.928358 44 H 11.456284 6.865327 4.777289 5.185970 7.123371 45 H 4.587778 6.827817 5.989905 6.995755 6.632310 46 H 4.602265 5.587088 4.443234 5.918944 3.813241 47 H 2.673262 8.952478 7.774441 9.061442 8.130918 48 H 2.673062 8.064311 6.677353 8.280351 6.065708 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957397 4.797999 0.000000 39 H 3.080947 4.623813 2.397950 0.000000 40 H 4.991612 6.210279 5.991031 4.955543 0.000000 41 H 4.454862 6.225475 4.733092 2.503269 4.296828 42 H 6.209576 6.993064 4.582496 5.349234 4.207086 43 H 6.843920 5.658395 6.597554 8.271196 9.357598 44 H 7.145823 8.296366 3.770862 4.608811 6.600538 45 H 7.949294 6.662395 7.477723 9.249067 11.192622 46 H 5.524822 4.943770 4.330713 5.920587 9.461799 47 H 9.685512 8.461770 8.850764 10.690535 13.297020 48 H 7.831996 7.198524 6.433434 8.000941 11.896696 41 42 43 44 45 41 H 0.000000 42 H 6.131487 0.000000 43 H 10.429484 7.500922 0.000000 44 H 5.513202 4.167609 9.336360 0.000000 45 H 11.601484 9.300120 2.270634 10.388500 0.000000 46 H 8.400356 8.002954 4.771621 7.639973 4.294485 47 H 13.148722 11.257222 4.706581 11.657818 2.462449 48 H 10.447341 10.234734 6.321879 9.311140 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987230052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3437 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1345 233. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000527 -0.000003217 -0.000001830 2 9 0.000000314 -0.000002411 -0.000000470 3 9 -0.000000193 0.000001250 -0.000000158 4 8 -0.000000211 0.000001465 0.000000603 5 7 -0.000000173 -0.000000969 0.000002855 6 7 -0.000000027 -0.000000253 -0.000001364 7 7 -0.000000209 0.000000275 0.000003761 8 7 -0.000000220 -0.000001224 0.000005114 9 7 -0.000000398 0.000002720 -0.000000063 10 6 -0.000000081 -0.000000008 0.000000125 11 6 0.000000139 -0.000000440 -0.000001662 12 6 0.000000031 -0.000001423 0.000001264 13 6 -0.000000101 0.000000332 0.000000051 14 6 0.000000042 0.000001060 -0.000002825 15 6 0.000000294 -0.000000994 -0.000001717 16 6 0.000000263 -0.000000854 -0.000000382 17 6 -0.000000205 0.000001917 0.000000346 18 6 0.000000258 -0.000001129 -0.000001339 19 6 -0.000000020 -0.000000624 -0.000000384 20 6 -0.000000225 0.000002250 0.000000193 21 6 0.000000030 -0.000002105 0.000003529 22 6 0.000000392 -0.000002726 -0.000001593 23 6 -0.000000056 0.000000952 0.000000012 24 6 0.000000183 -0.000000313 -0.000001102 25 6 -0.000000157 -0.000000093 0.000004703 26 6 0.000000145 -0.000001079 -0.000001392 27 6 -0.000000158 0.000001255 -0.000000570 28 6 0.000000041 -0.000000366 -0.000000921 29 6 -0.000000364 0.000002070 -0.000000459 30 6 -0.000000247 0.000001229 -0.000000527 31 6 0.000000203 0.000002222 -0.000000533 32 1 0.000000299 -0.000001466 -0.000002086 33 1 0.000000046 -0.000001395 0.000001549 34 1 0.000000242 -0.000002559 0.000000850 35 1 -0.000000083 0.000001984 -0.000002388 36 1 0.000000029 0.000001487 -0.000002856 37 1 0.000000191 0.000000668 -0.000004062 38 1 -0.000000242 0.000001532 0.000001753 39 1 -0.000000377 0.000002881 0.000000525 40 1 0.000000233 -0.000001615 -0.000000547 41 1 -0.000000419 0.000003457 0.000000421 42 1 0.000000164 -0.000003089 0.000003027 43 1 0.000000519 -0.000003715 -0.000001740 44 1 -0.000000518 0.000001069 0.000005851 45 1 0.000000387 -0.000002299 -0.000001852 46 1 -0.000000175 0.000001882 -0.000000418 47 1 0.000000238 -0.000000902 -0.000001329 48 1 -0.000000348 0.000003310 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001603 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 0.000000086 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 1.59D-11 DEPred=-1.20D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00046 0.00290 0.00423 0.00540 0.00610 Eigenvalues --- 0.00851 0.00922 0.01292 0.01472 0.01499 Eigenvalues --- 0.01560 0.01805 0.01934 0.02079 0.02103 Eigenvalues --- 0.02147 0.02151 0.02173 0.02184 0.02191 Eigenvalues --- 0.02196 0.02200 0.02212 0.02216 0.02236 Eigenvalues --- 0.02257 0.02273 0.02281 0.02308 0.02355 Eigenvalues --- 0.02498 0.02508 0.02655 0.02812 0.04012 Eigenvalues --- 0.04878 0.05146 0.05234 0.05619 0.05645 Eigenvalues --- 0.05725 0.05812 0.06419 0.06781 0.07033 Eigenvalues --- 0.07789 0.08170 0.08405 0.09266 0.12454 Eigenvalues --- 0.14817 0.15101 0.15897 0.15960 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16033 0.16091 0.16176 0.16497 0.17258 Eigenvalues --- 0.17685 0.19523 0.20472 0.21600 0.22015 Eigenvalues --- 0.22506 0.22757 0.23507 0.24004 0.24108 Eigenvalues --- 0.24462 0.24700 0.24920 0.24997 0.25161 Eigenvalues --- 0.25212 0.25711 0.25970 0.26507 0.27601 Eigenvalues --- 0.28397 0.28836 0.29488 0.30704 0.31534 Eigenvalues --- 0.32822 0.33116 0.33968 0.34181 0.34551 Eigenvalues --- 0.34573 0.34585 0.34687 0.34919 0.35192 Eigenvalues --- 0.35452 0.35480 0.35526 0.35605 0.35661 Eigenvalues --- 0.35694 0.35728 0.35918 0.36170 0.36328 Eigenvalues --- 0.37076 0.40091 0.40451 0.42069 0.42658 Eigenvalues --- 0.43086 0.43516 0.44572 0.45894 0.46342 Eigenvalues --- 0.46729 0.47086 0.47293 0.47550 0.47626 Eigenvalues --- 0.48062 0.49568 0.49951 0.50814 0.52581 Eigenvalues --- 0.53099 0.53670 0.54797 0.56822 0.61278 Eigenvalues --- 0.64518 0.66968 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.84925598D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21298 0.78702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 -0.00000 0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05556 0.00000 0.00000 -0.00000 -0.00000 1.05556 D12 3.12571 -0.00000 0.00000 -0.00000 -0.00000 3.12571 D13 1.96475 0.00000 0.00000 -0.00001 -0.00000 1.96475 D14 -2.24208 0.00000 0.00000 -0.00001 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00001 -0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 -0.00000 0.00000 0.00000 -3.01886 D19 0.12921 0.00000 -0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 0.00000 0.00000 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90909 -0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29166 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 -0.00000 0.00000 -1.95412 D52 -0.93338 0.00000 0.00000 -0.00000 0.00000 -0.93338 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 0.00000 0.00000 3.12278 D59 1.02958 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28074 -0.00000 0.00000 -0.00000 -0.00000 -1.28074 D65 -2.25824 -0.00000 0.00000 -0.00001 -0.00000 -2.25824 D66 0.88200 -0.00000 0.00000 -0.00001 -0.00000 0.88200 D67 -0.17273 -0.00000 0.00000 -0.00001 -0.00000 -0.17273 D68 2.96751 -0.00000 0.00000 -0.00001 -0.00000 2.96751 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95469 -0.00000 -0.00003 -0.00000 -0.00003 -2.95472 D90 0.18706 -0.00000 -0.00003 -0.00000 -0.00003 0.18703 D91 0.19564 -0.00000 -0.00003 -0.00000 -0.00003 0.19561 D92 -2.94580 -0.00000 -0.00003 -0.00000 -0.00003 -2.94583 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.204553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558285 2.612190 2 9 0 -3.552796 -0.913466 1.744696 3 9 0 -6.942276 -0.983775 -1.480272 4 8 0 -0.784728 0.299790 -1.228692 5 7 0 -2.195077 2.003854 0.780031 6 7 0 1.567058 -1.040564 0.239579 7 7 0 -1.987668 2.740471 -0.330800 8 7 0 -3.818694 3.468491 0.763985 9 7 0 8.690401 0.793409 -1.725975 10 6 0 -1.505635 -0.182742 -0.121264 11 6 0 -0.868714 -1.542331 0.286348 12 6 0 -1.380646 0.832185 1.040496 13 6 0 -2.976782 -0.398527 -0.489473 14 6 0 -0.781417 -2.492662 -0.910482 15 6 0 0.496268 -1.355259 0.897792 16 6 0 -3.934131 -0.758525 0.456869 17 6 0 -3.422977 -0.244147 -1.802620 18 6 0 2.665672 -0.935744 1.068866 19 6 0 -5.270531 -0.961030 0.160304 20 6 0 -4.755766 -0.438713 -2.154000 21 6 0 -3.296018 2.440599 1.410779 22 6 0 2.411263 -1.178452 2.391190 23 6 0 -5.654893 -0.793803 -1.161574 24 6 0 3.970058 -0.574372 0.482551 25 6 0 -2.984935 3.607714 -0.295448 26 6 0 5.154752 -0.667895 1.224746 27 6 0 4.028574 -0.127862 -0.843743 28 6 0 6.371126 -0.314976 0.662389 29 6 0 5.240756 0.226043 -1.417013 30 6 0 6.415551 0.134396 -0.662835 31 6 0 7.675682 0.499470 -1.251990 32 1 0 -1.522907 -1.974271 1.051112 33 1 0 -0.335055 1.139777 1.120123 34 1 0 -1.708656 0.407015 1.988983 35 1 0 -0.118684 -2.072798 -1.667808 36 1 0 -1.769878 -2.649082 -1.348405 37 1 0 -0.384402 -3.458558 -0.591159 38 1 0 -1.020719 1.236757 -1.346081 39 1 0 -2.697592 0.027135 -2.560608 40 1 0 -5.980164 -1.235941 0.930346 41 1 0 -5.099540 -0.319855 -3.174287 42 1 0 -3.663212 1.988305 2.321571 43 1 0 3.089879 -1.147503 3.230598 44 1 0 -3.107203 4.364430 -1.056868 45 1 0 5.132894 -1.030750 2.246631 46 1 0 3.110550 -0.060588 -1.415543 47 1 0 7.286367 -0.390449 1.238554 48 1 0 5.283780 0.573899 -2.443009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535240 4.239721 6.294937 0.000000 5 N 4.973412 3.359276 6.047380 2.987957 0.000000 6 N 2.561357 5.338018 8.681584 3.079492 4.869726 7 N 5.886419 4.484257 6.303922 2.865345 1.348914 8 N 7.041426 4.498227 5.883548 4.818338 2.186676 9 N 9.346538 12.839582 15.735290 9.501001 11.235607 10 C 3.803133 2.864722 5.660886 1.406748 2.463507 11 C 2.835255 3.118741 6.349889 2.386590 3.818166 12 C 3.568696 2.874270 6.370535 2.405780 1.450499 13 C 4.987398 2.363994 4.129086 2.416442 2.827391 14 C 3.954199 4.150225 6.368484 2.810526 5.007487 15 C 1.745314 4.160210 7.818256 2.983634 4.305908 16 C 5.220258 1.352006 3.584996 3.725572 3.280165 17 C 6.217194 3.612242 3.610599 2.754201 3.637491 18 C 2.535547 6.255125 9.940477 4.325572 5.687841 19 C 6.530495 2.337343 2.342379 4.862243 4.316598 20 C 7.369725 4.107598 2.351984 4.143758 4.596935 21 C 5.816039 3.380412 5.777519 4.225689 1.341887 22 C 1.715825 6.004846 10.124960 5.050060 5.825914 23 C 7.475463 3.588807 1.339781 4.991890 4.854590 24 C 3.981840 7.635531 11.095014 5.128402 6.689143 25 C 7.007964 4.992566 6.176256 4.080958 2.086360 26 C 4.700654 8.726514 12.399799 6.498707 7.833007 27 C 4.972037 8.049494 11.022582 4.847571 6.776037 28 C 6.075740 10.000690 13.501295 7.427003 8.875282 29 C 6.289773 9.413896 12.243118 6.028877 7.954824 30 C 6.757161 10.308354 13.429448 7.224373 8.928586 31 C 8.191116 11.707059 14.694790 8.462798 10.189414 32 H 2.790743 2.393077 6.062883 3.303599 4.043610 33 H 3.269394 3.867784 7.411268 2.534702 2.078935 34 H 3.210747 2.281271 6.431238 3.349415 2.061084 35 H 4.397995 4.978189 6.912493 2.503120 5.188682 36 H 4.820724 3.969689 5.435471 3.111382 5.134282 37 H 3.894280 4.687477 7.065465 3.833001 5.915798 38 H 5.159948 4.537375 6.325632 0.973334 2.547137 39 H 6.416828 4.489070 4.495154 2.346783 3.914053 40 H 6.947195 2.580557 2.607744 5.832022 4.984552 41 H 8.322580 5.190490 2.589625 4.773563 5.428827 42 H 5.671221 2.960617 5.834341 4.872487 2.128852 43 H 2.452291 6.810860 11.084370 6.082147 6.623223 44 H 7.964869 5.991953 6.594722 4.684519 3.127058 45 H 4.426998 8.700971 12.637316 6.990455 8.065909 46 H 4.901565 7.423927 10.095335 3.916373 6.101815 47 H 6.777902 10.863571 14.498219 8.467957 9.789827 48 H 7.115633 9.891117 12.362429 6.194876 8.268377 6 7 8 9 10 6 N 0.000000 7 N 5.220886 0.000000 8 N 7.043643 2.254156 0.000000 9 N 7.613729 10.943433 13.032015 0.000000 10 C 3.210531 2.970090 4.411962 10.367599 0.000000 11 C 2.487357 4.469377 5.834283 10.043994 1.555731 12 C 3.582963 2.427032 3.601478 10.444178 1.547703 13 C 4.646527 3.294971 4.151362 11.792913 1.531801 14 C 2.991081 5.401551 6.896683 10.058759 2.546190 15 C 1.295712 4.945137 6.473436 8.868187 2.533947 16 C 5.512698 4.080700 4.239730 12.905507 2.561905 17 C 5.450258 3.624129 4.530754 12.157974 2.550868 18 C 1.380455 6.093209 7.844568 6.862832 4.402638 19 C 6.838511 4.971869 4.700310 14.196610 3.854796 20 C 6.787456 4.592781 4.965782 13.509283 3.841990 21 C 6.094237 2.198818 1.322156 12.499068 3.526265 22 C 2.315410 6.489822 7.940670 7.763173 4.758777 23 C 7.360754 5.160409 5.024595 14.443866 4.321109 24 C 2.459833 6.866166 8.780012 5.387954 5.522787 25 C 6.527893 1.322082 1.355335 12.094635 4.072619 26 C 3.739115 8.065411 9.891649 4.831457 6.812333 27 C 2.840012 6.684730 8.780556 4.833188 5.581438 28 C 4.876916 8.954978 10.870022 3.508823 7.916752 29 C 4.224292 7.729963 9.866299 3.509617 6.881850 30 C 5.069789 8.804316 10.857798 2.596056 7.946009 31 C 6.473930 9.962481 12.041591 1.157893 9.275804 32 H 3.328405 4.935026 5.914114 10.940014 2.141107 33 H 3.024447 2.720024 4.205411 9.469905 2.158785 34 H 3.985750 3.302160 3.914782 11.049462 2.200495 35 H 2.746881 5.333690 7.092924 9.263827 2.808512 36 H 4.030405 5.489102 6.788559 11.018654 2.767405 37 H 3.216367 6.408293 7.849509 10.085588 3.494129 38 H 3.794351 2.055953 4.154718 9.728655 1.936568 39 H 5.212320 3.583047 4.914541 11.444220 2.723088 40 H 7.581286 5.774285 5.179895 15.046587 4.715562 41 H 7.524456 5.209103 5.612675 13.910407 4.717616 42 H 6.392533 3.226186 2.154345 13.054584 3.916125 43 H 3.358067 7.319931 8.667178 7.726616 5.769272 44 H 7.262470 2.101851 2.150449 12.344366 4.910922 45 H 4.091887 8.459768 10.127800 5.636046 7.099022 46 H 2.466201 5.917299 8.075838 5.653354 4.795753 47 H 5.842182 9.913287 11.766011 3.487300 8.898963 48 H 4.859711 7.875876 10.075639 3.488179 7.215203 11 12 13 14 15 11 C 0.000000 12 C 2.543450 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885842 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849218 4.492097 17 C 3.545889 3.662365 1.395449 3.581838 4.887461 18 C 3.670446 4.415775 5.878291 4.268985 2.216207 19 C 4.441822 4.372821 2.449470 4.862573 5.827115 20 C 4.720428 4.817823 2.436607 4.643328 6.143073 21 C 4.797904 2.528390 3.431255 6.004043 5.390095 22 C 3.914207 4.499512 6.159345 4.777174 2.434893 23 C 5.056113 5.075641 2.789309 5.167198 6.510991 24 C 4.938538 5.560552 7.016718 5.310075 3.584610 25 C 5.598200 3.473046 4.010945 6.515239 6.178487 26 C 6.158521 6.707878 8.314623 6.567121 4.720259 27 C 5.221232 5.807901 7.019528 5.360293 4.125122 28 C 7.352761 7.845312 9.418978 7.640361 5.970893 29 C 6.584392 7.088704 8.293271 6.626801 5.510808 30 C 7.534779 8.010552 9.409037 7.665449 6.300202 31 C 8.918641 9.347902 10.717407 8.977305 7.720465 32 H 1.095172 2.810080 2.640099 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185355 2.639267 34 H 2.721106 1.089949 2.898239 4.204140 3.026219 35 H 2.159321 4.167299 3.515733 1.090433 2.734104 36 H 2.170118 4.239996 2.694323 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723311 38 H 3.226649 2.447238 2.689630 3.762389 3.748968 39 H 3.730038 3.917959 2.132777 3.569877 4.906352 40 H 5.160962 5.044288 3.425997 5.656409 6.477613 41 H 5.600922 5.737749 3.423524 5.337798 6.997639 42 H 4.941330 2.861446 3.751017 6.231370 5.523391 43 H 4.949238 5.357360 7.155716 5.826228 3.494563 44 H 6.457933 4.456085 4.798407 7.242266 7.037084 45 H 6.334329 6.881242 8.582121 6.861751 4.839729 46 H 4.574554 5.196154 6.166637 4.617086 3.723192 47 H 8.290891 8.755066 10.407611 8.609692 6.866762 48 H 7.055566 7.524367 8.543933 6.966997 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630486 6.767229 0.000000 19 C 1.383808 2.789345 7.988081 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398754 4.189262 6.859908 4.127163 4.809258 22 C 6.646951 7.245642 1.368274 8.002130 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906375 7.745194 1.475051 9.254287 9.116458 25 C 4.531114 4.159361 7.377921 5.128848 4.792039 26 C 9.121712 9.106149 2.508298 10.483582 10.473148 27 C 8.092836 7.513892 2.483595 9.390188 8.886958 28 C 10.316845 10.099789 3.779016 11.670375 11.478462 29 C 9.415909 8.685047 3.763030 10.695056 10.045671 30 C 10.448299 9.911561 4.266800 11.766139 11.284961 31 C 11.802140 11.137163 5.704946 13.104658 12.499389 32 H 2.764989 3.840232 4.315443 3.983075 4.804379 33 H 4.122717 4.471346 3.648942 5.449180 5.723128 34 H 2.942549 4.211789 4.667372 4.231143 5.211953 35 H 4.560614 3.778954 4.066314 5.578490 4.940562 36 H 3.393701 2.953432 5.334119 4.168968 3.801347 37 H 4.581388 4.586177 4.292229 5.538646 5.538119 38 H 3.964814 2.858732 4.913370 5.016011 4.172591 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412904 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331004 4.695797 7.083368 3.994137 5.207191 43 H 7.561851 8.280497 2.213115 8.908307 9.542035 44 H 5.405542 4.679193 8.120140 5.875544 5.195349 45 H 9.245987 9.498321 2.735569 10.610790 10.839818 46 H 7.322607 6.547557 2.671348 8.575349 7.909945 47 H 11.253714 11.133741 4.655852 12.616016 12.510984 48 H 9.754718 8.768518 4.633224 10.978466 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828747 0.000000 23 C 4.758429 8.822299 0.000000 24 C 7.921333 2.537254 9.766831 0.000000 25 C 2.090488 7.697036 5.220364 8.152733 0.000000 26 C 9.006268 3.024565 11.070628 1.401107 9.319138 27 C 8.082667 3.766195 9.711541 1.400661 7.965203 28 C 10.080027 4.406229 12.172972 2.421726 10.190232 29 C 9.261597 4.947833 10.946255 2.421504 8.964129 30 C 10.194754 5.204322 12.116349 2.791899 10.028362 31 C 11.455851 6.618330 13.393468 4.230062 11.145623 32 H 4.771202 4.231646 4.833508 5.696985 5.925311 33 H 3.247140 3.812094 6.102913 4.677478 3.887984 34 H 2.643767 4.432743 5.190449 5.956530 4.134246 35 H 6.320119 4.865793 5.704535 4.856658 6.508993 36 H 5.987241 5.799074 4.309328 6.372102 6.460076 37 H 6.876433 4.680708 5.933327 5.332232 7.535411 38 H 3.771803 5.619513 5.062883 5.615331 3.253216 39 H 4.685599 7.216242 3.372961 7.353924 4.246653 40 H 4.577380 8.517830 2.162733 9.982240 5.825372 41 H 5.647622 9.387432 2.141042 9.782374 5.308961 42 H 1.081177 6.850726 4.882542 8.259305 3.151402 43 H 7.547576 1.079854 9.792207 2.941930 8.482243 44 H 3.134655 8.547872 5.754047 8.766368 1.080431 45 H 9.153986 2.729466 11.315845 2.161584 9.688997 46 H 7.435600 4.028627 8.799722 2.146040 7.201805 47 H 10.955882 5.071110 13.168125 3.406358 11.128257 48 H 9.589013 5.889954 11.098074 3.406361 9.065743 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806460 6.149686 8.075897 7.528622 8.390662 33 H 5.780710 4.950246 6.877404 6.193677 7.054106 34 H 6.988981 6.420766 8.219732 7.741311 8.550392 35 H 6.176548 4.654202 7.115995 5.837050 6.969784 36 H 7.648314 6.342971 8.704441 7.577601 8.672889 37 H 6.462781 5.534590 7.555835 6.775007 7.691152 38 H 6.955091 5.254511 7.815446 6.342921 7.548519 39 H 8.744787 6.943555 9.630493 8.022764 9.309266 40 H 11.153283 10.224973 12.388476 11.556667 12.572582 41 H 11.163473 9.422885 12.095300 10.502749 11.794535 42 H 9.274423 8.582596 10.428131 9.816477 10.673571 43 H 2.918418 4.303611 4.249162 5.302187 5.278464 44 H 9.939314 8.434775 10.709408 9.324397 10.427430 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379071 3.333624 0.000000 34 H 9.928659 2.566054 1.782873 0.000000 35 H 8.218370 3.061711 4.259109 4.695701 0.000000 36 H 9.956972 2.504804 4.744238 4.525664 1.777798 37 H 9.003757 2.489248 4.906690 4.832540 1.774855 38 H 8.728106 4.038493 2.561581 3.504908 3.445334 39 H 10.466155 4.293022 4.513018 4.671305 3.443484 40 H 13.937589 4.519609 6.127586 4.697425 6.465887 41 H 12.944992 5.777836 6.578206 6.219791 5.491013 42 H 11.981548 4.679422 3.638696 2.536017 6.706071 43 H 6.620854 5.168317 4.627735 5.194620 5.928358 44 H 11.456291 6.865327 4.777289 5.185970 7.123370 45 H 4.587777 6.827824 5.989881 6.995738 6.632327 46 H 4.602265 5.587082 4.443272 5.918969 3.813211 47 H 2.673263 8.952482 7.774425 9.061431 8.130929 48 H 2.673062 8.064306 6.677382 8.280372 6.065686 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957397 4.797999 0.000000 39 H 3.080947 4.623812 2.397950 0.000000 40 H 4.991611 6.210279 5.991031 4.955543 0.000000 41 H 4.454862 6.225475 4.733092 2.503269 4.296827 42 H 6.209573 6.993062 4.582496 5.349232 4.207082 43 H 6.843920 5.658395 6.597553 8.271195 9.357600 44 H 7.145823 8.296366 3.770862 4.608811 6.600537 45 H 7.949311 6.662421 7.477708 9.249064 11.192621 46 H 5.524798 4.943734 4.330741 5.920591 9.461804 47 H 9.685523 8.461787 8.850752 10.690531 13.297018 48 H 7.831976 7.198496 6.433454 8.000943 11.896700 41 42 43 44 45 41 H 0.000000 42 H 6.131484 0.000000 43 H 10.429484 7.500924 0.000000 44 H 5.513202 4.167610 9.336359 0.000000 45 H 11.601484 9.300096 2.270623 10.388469 0.000000 46 H 8.400356 8.002989 4.771628 7.640019 4.294485 47 H 13.148720 11.257206 4.706578 11.657793 2.462449 48 H 10.447339 10.234766 6.321885 9.311182 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986609246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000433 -0.000003211 -0.000001815 2 9 0.000000319 -0.000002407 -0.000000488 3 9 -0.000000169 0.000001250 -0.000000157 4 8 -0.000000202 0.000001462 0.000000578 5 7 -0.000000089 -0.000001084 0.000002841 6 7 0.000000051 -0.000000341 -0.000001273 7 7 -0.000000086 0.000000311 0.000003698 8 7 -0.000000113 -0.000001228 0.000004987 9 7 -0.000000314 0.000002742 -0.000000102 10 6 -0.000000016 -0.000000010 0.000000177 11 6 0.000000187 -0.000000446 -0.000001624 12 6 0.000000035 -0.000001421 0.000001226 13 6 -0.000000080 0.000000353 0.000000100 14 6 0.000000044 0.000001049 -0.000002826 15 6 0.000000270 -0.000000977 -0.000001732 16 6 0.000000195 -0.000000893 -0.000000276 17 6 -0.000000281 0.000001940 0.000000224 18 6 0.000000276 -0.000001104 -0.000001407 19 6 -0.000000032 -0.000000616 -0.000000452 20 6 -0.000000260 0.000002240 0.000000208 21 6 -0.000000076 -0.000001961 0.000003467 22 6 0.000000428 -0.000002679 -0.000001681 23 6 -0.000000024 0.000000950 0.000000048 24 6 0.000000076 -0.000000325 -0.000001122 25 6 -0.000000372 -0.000000099 0.000004895 26 6 0.000000180 -0.000001119 -0.000001430 27 6 -0.000000115 0.000001325 -0.000000567 28 6 0.000000113 -0.000000350 -0.000001145 29 6 -0.000000259 0.000002112 -0.000000329 30 6 -0.000000110 0.000001260 -0.000000561 31 6 -0.000000171 0.000002117 -0.000000364 32 1 0.000000295 -0.000001467 -0.000002093 33 1 0.000000032 -0.000001388 0.000001541 34 1 0.000000231 -0.000002570 0.000000856 35 1 -0.000000081 0.000001984 -0.000002387 36 1 0.000000011 0.000001479 -0.000002862 37 1 0.000000191 0.000000669 -0.000004065 38 1 -0.000000254 0.000001566 0.000001764 39 1 -0.000000350 0.000002892 0.000000518 40 1 0.000000252 -0.000001617 -0.000000547 41 1 -0.000000408 0.000003457 0.000000428 42 1 0.000000146 -0.000003123 0.000003063 43 1 0.000000545 -0.000003702 -0.000001702 44 1 -0.000000487 0.000001029 0.000005878 45 1 0.000000389 -0.000002379 -0.000001832 46 1 -0.000000173 0.000001942 -0.000000390 47 1 0.000000201 -0.000000976 -0.000001347 48 1 -0.000000378 0.000003361 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -1.36D-11 DEPred=-4.20D-11 R= 3.24D-01 Trust test= 3.24D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00267 0.00379 0.00525 0.00541 Eigenvalues --- 0.00841 0.00915 0.01255 0.01448 0.01501 Eigenvalues --- 0.01566 0.01804 0.01919 0.02080 0.02102 Eigenvalues --- 0.02147 0.02150 0.02164 0.02183 0.02190 Eigenvalues --- 0.02193 0.02200 0.02211 0.02216 0.02235 Eigenvalues --- 0.02257 0.02272 0.02281 0.02298 0.02344 Eigenvalues --- 0.02480 0.02511 0.02533 0.02788 0.04014 Eigenvalues --- 0.04873 0.05118 0.05189 0.05591 0.05643 Eigenvalues --- 0.05716 0.05761 0.06191 0.06710 0.07022 Eigenvalues --- 0.07751 0.08159 0.08384 0.09258 0.12455 Eigenvalues --- 0.14301 0.14800 0.15891 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16032 0.16082 0.16170 0.16442 0.17231 Eigenvalues --- 0.17608 0.19024 0.20405 0.21236 0.22010 Eigenvalues --- 0.22475 0.22747 0.23496 0.23968 0.24083 Eigenvalues --- 0.24357 0.24626 0.24895 0.24994 0.25147 Eigenvalues --- 0.25217 0.25647 0.25967 0.26519 0.27590 Eigenvalues --- 0.27971 0.28902 0.29493 0.30707 0.31496 Eigenvalues --- 0.32709 0.32801 0.33951 0.34162 0.34526 Eigenvalues --- 0.34558 0.34584 0.34657 0.34903 0.35159 Eigenvalues --- 0.35454 0.35479 0.35519 0.35592 0.35632 Eigenvalues --- 0.35687 0.35718 0.35924 0.36142 0.36258 Eigenvalues --- 0.37011 0.39927 0.40292 0.41983 0.42647 Eigenvalues --- 0.43017 0.43328 0.44443 0.45891 0.46177 Eigenvalues --- 0.46729 0.46961 0.47292 0.47519 0.47637 Eigenvalues --- 0.48066 0.49338 0.49600 0.50526 0.52454 Eigenvalues --- 0.53032 0.53567 0.54713 0.56837 0.60967 Eigenvalues --- 0.64340 0.66526 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.89682484D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91076 0.08924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 -0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05556 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12571 -0.00000 0.00000 -0.00000 -0.00000 3.12571 D13 1.96475 -0.00000 0.00000 -0.00000 0.00000 1.96475 D14 -2.24208 -0.00000 0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 -0.00000 0.00000 0.00000 -3.01886 D19 0.12921 0.00000 -0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90909 0.00000 0.00000 -0.00000 -0.00000 -0.90909 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 -0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 -0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93338 -0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 -0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28074 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25824 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88200 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17273 -0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96751 -0.00000 0.00000 -0.00000 -0.00000 2.96751 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95472 0.00000 0.00000 -0.00000 0.00000 -2.95472 D90 0.18703 0.00000 0.00000 -0.00000 0.00000 0.18703 D91 0.19561 0.00000 0.00000 -0.00000 0.00000 0.19561 D92 -2.94583 0.00000 0.00000 0.00000 0.00000 -2.94582 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.447382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558279 2.612191 2 9 0 -3.552796 -0.913470 1.744695 3 9 0 -6.942275 -0.983777 -1.480275 4 8 0 -0.784728 0.299794 -1.228690 5 7 0 -2.195080 2.003854 0.780033 6 7 0 1.567060 -1.040566 0.239579 7 7 0 -1.987670 2.740472 -0.330797 8 7 0 -3.818698 3.468490 0.763986 9 7 0 8.690403 0.793402 -1.725977 10 6 0 -1.505635 -0.182741 -0.121263 11 6 0 -0.868714 -1.542330 0.286348 12 6 0 -1.380649 0.832185 1.040498 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781416 -2.492660 -0.910482 15 6 0 0.496269 -1.355258 0.897792 16 6 0 -3.934130 -0.758528 0.456868 17 6 0 -3.422977 -0.244144 -1.802620 18 6 0 2.665673 -0.935742 1.068865 19 6 0 -5.270530 -0.961033 0.160302 20 6 0 -4.755765 -0.438711 -2.154001 21 6 0 -3.296022 2.440598 1.410780 22 6 0 2.411263 -1.178445 2.391190 23 6 0 -5.654893 -0.793804 -1.161575 24 6 0 3.970059 -0.574373 0.482550 25 6 0 -2.984939 3.607713 -0.295446 26 6 0 5.154753 -0.667895 1.224746 27 6 0 4.028575 -0.127865 -0.843745 28 6 0 6.371127 -0.314977 0.662389 29 6 0 5.240758 0.226038 -1.417015 30 6 0 6.415553 0.134392 -0.662837 31 6 0 7.675684 0.499465 -1.251992 32 1 0 -1.522905 -1.974271 1.051111 33 1 0 -0.335058 1.139778 1.120126 34 1 0 -1.708659 0.407014 1.988985 35 1 0 -0.118684 -2.072795 -1.667809 36 1 0 -1.769877 -2.649081 -1.348404 37 1 0 -0.384399 -3.458556 -0.591161 38 1 0 -1.020719 1.236761 -1.346077 39 1 0 -2.697592 0.027141 -2.560607 40 1 0 -5.980164 -1.235947 0.930343 41 1 0 -5.099539 -0.319850 -3.174287 42 1 0 -3.663217 1.988303 2.321572 43 1 0 3.089878 -1.147491 3.230599 44 1 0 -3.107207 4.364429 -1.056867 45 1 0 5.132894 -1.030748 2.246632 46 1 0 3.110552 -0.060592 -1.415545 47 1 0 7.286368 -0.390450 1.238554 48 1 0 5.283782 0.573892 -2.443011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535238 4.239720 6.294938 0.000000 5 N 4.973410 3.359278 6.047379 2.987956 0.000000 6 N 2.561357 5.338019 8.681584 3.079494 4.869731 7 N 5.886415 4.484259 6.303922 2.865343 1.348914 8 N 7.041423 4.498229 5.883546 4.818337 2.186676 9 N 9.346538 12.839584 15.735291 9.501003 11.235614 10 C 3.803131 2.864722 5.660886 1.406748 2.463507 11 C 2.835255 3.118740 6.349889 2.386591 3.818166 12 C 3.568693 2.874270 6.370534 2.405780 1.450499 13 C 4.987397 2.363994 4.129086 2.416442 2.827390 14 C 3.954201 4.150223 6.368483 2.810527 5.007487 15 C 1.745314 4.160210 7.818256 2.983634 4.305909 16 C 5.220257 1.352006 3.584996 3.725572 3.280166 17 C 6.217194 3.612242 3.610599 2.754201 3.637489 18 C 2.535547 6.255126 9.940478 4.325572 5.687844 19 C 6.530495 2.337343 2.342379 4.862243 4.316598 20 C 7.369725 4.107598 2.351984 4.143758 4.596933 21 C 5.816036 3.380415 5.777517 4.225689 1.341887 22 C 1.715825 6.004845 10.124960 5.050057 5.825912 23 C 7.475463 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635532 11.095014 5.128402 6.689147 25 C 7.007961 4.992568 6.176253 4.080956 2.086359 26 C 4.700654 8.726515 12.399799 6.498708 7.833011 27 C 4.972037 8.049496 11.022582 4.847573 6.776044 28 C 6.075740 10.000691 13.501296 7.427003 8.875287 29 C 6.289773 9.413898 12.243119 6.028879 7.954831 30 C 6.757161 10.308356 13.429448 7.224374 8.928592 31 C 8.191117 11.707061 14.694790 8.462800 10.189421 32 H 2.790743 2.393076 6.062884 3.303600 4.043610 33 H 3.269390 3.867784 7.411268 2.534702 2.078935 34 H 3.210746 2.281271 6.431236 3.349414 2.061084 35 H 4.397997 4.978186 6.912491 2.503121 5.188681 36 H 4.820725 3.969686 5.435470 3.111385 5.134282 37 H 3.894282 4.687475 7.065465 3.833001 5.915798 38 H 5.159944 4.537376 6.325633 0.973334 2.547136 39 H 6.416828 4.489070 4.495154 2.346784 3.914051 40 H 6.947195 2.580557 2.607744 5.832022 4.984553 41 H 8.322581 5.190490 2.589624 4.773563 5.428825 42 H 5.671219 2.960620 5.834340 4.872486 2.128852 43 H 2.452291 6.810859 11.084369 6.082143 6.623219 44 H 7.964865 5.991955 6.594720 4.684516 3.127058 45 H 4.426998 8.700972 12.637316 6.990454 8.065911 46 H 4.901565 7.423929 10.095336 3.916376 6.101822 47 H 6.777902 10.863572 14.498219 8.467958 9.789831 48 H 7.115633 9.891119 12.362430 6.194878 8.268385 6 7 8 9 10 6 N 0.000000 7 N 5.220889 0.000000 8 N 7.043648 2.254157 0.000000 9 N 7.613729 10.943439 13.032023 0.000000 10 C 3.210534 2.970090 4.411962 10.367602 0.000000 11 C 2.487357 4.469376 5.834283 10.043994 1.555731 12 C 3.582968 2.427032 3.601478 10.444184 1.547703 13 C 4.646528 3.294970 4.151361 11.792915 1.531801 14 C 2.991079 5.401551 6.896682 10.058758 2.546190 15 C 1.295712 4.945137 6.473436 8.868187 2.533947 16 C 5.512699 4.080701 4.239731 12.905508 2.561904 17 C 5.450260 3.624127 4.530751 12.157975 2.550868 18 C 1.380455 6.093210 7.844570 6.862832 4.402639 19 C 6.838512 4.971870 4.700311 14.196611 3.854796 20 C 6.787457 4.592780 4.965778 13.509284 3.841990 21 C 6.094242 2.198818 1.322156 12.499076 3.526265 22 C 2.315410 6.489818 7.940668 7.763173 4.758775 23 C 7.360755 5.160408 5.024593 14.443867 4.321109 24 C 2.459833 6.866169 8.780016 5.387954 5.522789 25 C 6.527897 1.322082 1.355335 12.094643 4.072618 26 C 3.739115 8.065413 9.891653 4.831458 6.812334 27 C 2.840013 6.684735 8.780562 4.833188 5.581441 28 C 4.876916 8.954981 10.870027 3.508823 7.916753 29 C 4.224292 7.729969 9.866306 3.509617 6.881852 30 C 5.069789 8.804321 10.857805 2.596056 7.946011 31 C 6.473930 9.962486 12.041599 1.157893 9.275806 32 H 3.328404 4.935026 5.914114 10.940014 2.141108 33 H 3.024453 2.720023 4.205411 9.469912 2.158785 34 H 3.985755 3.302160 3.914782 11.049468 2.200495 35 H 2.746881 5.333690 7.092923 9.263827 2.808512 36 H 4.030404 5.489102 6.788559 11.018654 2.767406 37 H 3.216363 6.408293 7.849509 10.085584 3.494129 38 H 3.794354 2.055951 4.154716 9.728658 1.936568 39 H 5.212322 3.583044 4.914537 11.444222 2.723089 40 H 7.581287 5.774287 5.179897 15.046589 4.715562 41 H 7.524457 5.209101 5.612670 13.910408 4.717616 42 H 6.392538 3.226186 2.154345 13.054592 3.916125 43 H 3.358067 7.319925 8.667173 7.726616 5.769269 44 H 7.262473 2.101851 2.150449 12.344373 4.910920 45 H 4.091886 8.459768 10.127803 5.636046 7.099022 46 H 2.466202 5.917306 8.075846 5.653354 4.795756 47 H 5.842182 9.913290 11.766016 3.487300 8.898964 48 H 4.859711 7.875883 10.075648 3.488178 7.215206 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063049 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849216 4.492097 17 C 3.545890 3.662364 1.395449 3.581839 4.887462 18 C 3.670446 4.415778 5.878292 4.268985 2.216207 19 C 4.441822 4.372820 2.449471 4.862572 5.827115 20 C 4.720429 4.817822 2.436607 4.643328 6.143074 21 C 4.797904 2.528390 3.431254 6.004043 5.390097 22 C 3.914207 4.499511 6.159344 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560556 7.016719 5.310074 3.584610 25 C 5.598199 3.473046 4.010943 6.515238 6.178486 26 C 6.158521 6.707881 8.314623 6.567121 4.720259 27 C 5.221232 5.807906 7.019529 5.360292 4.125122 28 C 7.352761 7.845316 9.418979 7.640360 5.970893 29 C 6.584392 7.088710 8.293272 6.626800 5.510808 30 C 7.534779 8.010557 9.409038 7.665448 6.300202 31 C 8.918641 9.347908 10.717409 8.977304 7.720465 32 H 1.095172 2.810080 2.640100 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185356 2.639269 34 H 2.721107 1.089949 2.898238 4.204141 3.026221 35 H 2.159321 4.167300 3.515732 1.090433 2.734105 36 H 2.170118 4.239996 2.694323 1.092382 3.443079 37 H 2.162523 4.697370 4.011804 1.092037 2.723310 38 H 3.226649 2.447237 2.689631 3.762391 3.748967 39 H 3.730039 3.917958 2.132777 3.569879 4.906353 40 H 5.160961 5.044288 3.425997 5.656407 6.477613 41 H 5.600923 5.737747 3.423524 5.337799 6.997639 42 H 4.941331 2.861446 3.751016 6.231370 5.523393 43 H 4.949238 5.357357 7.155714 5.826230 3.494563 44 H 6.457932 4.456084 4.798405 7.242265 7.037083 45 H 6.334329 6.881244 8.582122 6.861751 4.839729 46 H 4.574554 5.196160 6.166639 4.617084 3.723192 47 H 8.290891 8.755070 10.407612 8.609691 6.866762 48 H 7.055566 7.524373 8.543935 6.966995 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630486 6.767229 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398755 4.189260 6.859911 4.127163 4.809255 22 C 6.646950 7.245641 1.368274 8.002129 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906376 7.745194 1.475051 9.254288 9.116459 25 C 4.531114 4.159357 7.377923 5.128847 4.792034 26 C 9.121713 9.106150 2.508298 10.483583 10.473148 27 C 8.092837 7.513894 2.483595 9.390189 8.886959 28 C 10.316846 10.099790 3.779016 11.670376 11.478462 29 C 9.415911 8.685048 3.763030 10.695057 10.045672 30 C 10.448300 9.911562 4.266799 11.766140 11.284962 31 C 11.802141 11.137164 5.704946 13.104660 12.499389 32 H 2.764989 3.840233 4.315443 3.983075 4.804381 33 H 4.122717 4.471345 3.648945 5.449179 5.723127 34 H 2.942549 4.211788 4.667376 4.231142 5.211952 35 H 4.560612 3.778953 4.066315 5.578488 4.940560 36 H 3.393699 2.953434 5.334120 4.168965 3.801349 37 H 4.581387 4.586178 4.292227 5.538646 5.538120 38 H 3.964814 2.858733 4.913369 5.016012 4.172592 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412904 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331005 4.695795 7.083372 3.994137 5.207188 43 H 7.561850 8.280496 2.213115 8.908307 9.542034 44 H 5.405542 4.679189 8.120141 5.875544 5.195344 45 H 9.245988 9.498322 2.735569 10.610790 10.839818 46 H 7.322608 6.547559 2.671348 8.575350 7.909946 47 H 11.253715 11.133742 4.655852 12.616017 12.510984 48 H 9.754720 8.768520 4.633224 10.978468 10.094623 21 22 23 24 25 21 C 0.000000 22 C 6.828746 0.000000 23 C 4.758428 8.822299 0.000000 24 C 7.921338 2.537254 9.766831 0.000000 25 C 2.090488 7.697033 5.220362 8.152737 0.000000 26 C 9.006272 3.024565 11.070629 1.401107 9.319141 27 C 8.082674 3.766195 9.711542 1.400661 7.965209 28 C 10.080032 4.406229 12.172973 2.421726 10.190236 29 C 9.261604 4.947832 10.946256 2.421504 8.964136 30 C 10.194761 5.204321 12.116350 2.791899 10.028368 31 C 11.455858 6.618330 13.393468 4.230062 11.145630 32 H 4.771202 4.231646 4.833508 5.696985 5.925310 33 H 3.247140 3.812092 6.102912 4.677483 3.887983 34 H 2.643767 4.432742 5.190448 5.956535 4.134245 35 H 6.320118 4.865795 5.704533 4.856658 6.508990 36 H 5.987240 5.799075 4.309327 6.372102 6.460075 37 H 6.876433 4.680711 5.933328 5.332230 7.535410 38 H 3.771802 5.619509 5.062885 5.615331 3.253214 39 H 4.685596 7.216241 3.372961 7.353924 4.246648 40 H 4.577381 8.517829 2.162733 9.982241 5.825373 41 H 5.647618 9.387432 2.141042 9.782375 5.308956 42 H 1.081177 6.850726 4.882541 8.259311 3.151401 43 H 7.547572 1.079854 9.792206 2.941930 8.482238 44 H 3.134655 8.547869 5.754045 8.766371 1.080431 45 H 9.153989 2.729467 11.315845 2.161584 9.688998 46 H 7.435607 4.028627 8.799723 2.146040 7.201812 47 H 10.955887 5.071110 13.168126 3.406358 11.128261 48 H 9.589022 5.889954 11.098075 3.406361 9.065752 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149686 8.075897 7.528622 8.390661 33 H 5.780714 4.950253 6.877409 6.193685 7.054113 34 H 6.988985 6.420772 8.219737 7.741317 8.550397 35 H 6.176549 4.654201 7.115995 5.837049 6.969784 36 H 7.648314 6.342970 8.704440 7.577600 8.672889 37 H 6.462779 5.534586 7.555833 6.775002 7.691148 38 H 6.955091 5.254514 7.815447 6.342924 7.548521 39 H 8.744787 6.943556 9.630494 8.022765 9.309267 40 H 11.153283 10.224974 12.388477 11.556668 12.572583 41 H 11.163473 9.422885 12.095300 10.502749 11.794535 42 H 9.274428 8.582602 10.428137 9.816485 10.673578 43 H 2.918418 4.303610 4.249162 5.302186 5.278463 44 H 9.939317 8.434781 10.709412 9.324404 10.427436 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379077 3.333624 0.000000 34 H 9.928664 2.566054 1.782873 0.000000 35 H 8.218370 3.061711 4.259110 4.695702 0.000000 36 H 9.956971 2.504803 4.744239 4.525664 1.777798 37 H 9.003753 2.489248 4.906691 4.832541 1.774855 38 H 8.728109 4.038493 2.561580 3.504908 3.445335 39 H 10.466156 4.293024 4.513017 4.671304 3.443485 40 H 13.937590 4.519608 6.127585 4.697424 6.465884 41 H 12.944992 5.777838 6.578205 6.219789 5.491012 42 H 11.981556 4.679423 3.638696 2.536017 6.706071 43 H 6.620854 5.168317 4.627730 5.194618 5.928360 44 H 11.456298 6.865326 4.777288 5.185970 7.123368 45 H 4.587778 6.827823 5.989883 6.995741 6.632328 46 H 4.602265 5.587082 4.443281 5.918976 3.813209 47 H 2.673263 8.952481 7.774430 9.061435 8.130930 48 H 2.673062 8.064306 6.677390 8.280379 6.065685 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957400 4.798000 0.000000 39 H 3.080951 4.623815 2.397951 0.000000 40 H 4.991608 6.210278 5.991032 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209573 6.993063 4.582495 5.349230 4.207083 43 H 6.843922 5.658398 6.597547 8.271194 9.357599 44 H 7.145822 8.296364 3.770860 4.608806 6.600538 45 H 7.949311 6.662420 7.477707 9.249064 11.192621 46 H 5.524797 4.943729 4.330745 5.920592 9.461806 47 H 9.685523 8.461785 8.850752 10.690532 13.297019 48 H 7.831975 7.198491 6.433459 8.000944 11.896702 41 42 43 44 45 41 H 0.000000 42 H 6.131481 0.000000 43 H 10.429483 7.500922 0.000000 44 H 5.513196 4.167609 9.336354 0.000000 45 H 11.601484 9.300100 2.270624 10.388470 0.000000 46 H 8.400357 8.002997 4.771627 7.640026 4.294485 47 H 13.148720 11.257211 4.706578 11.657797 2.462449 48 H 10.447339 10.234774 6.321885 9.311191 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893671 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986075789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2487 1022. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000003007 -0.000001811 2 9 0.000000301 -0.000002401 -0.000000492 3 9 -0.000000147 0.000001248 -0.000000140 4 8 -0.000000166 0.000001308 0.000000540 5 7 0.000000073 -0.000001165 0.000003004 6 7 0.000000092 -0.000000073 -0.000001241 7 7 -0.000000399 0.000000115 0.000003582 8 7 -0.000000181 -0.000001349 0.000004717 9 7 -0.000000322 0.000002754 -0.000000100 10 6 0.000000047 0.000000007 0.000000193 11 6 0.000000185 -0.000000450 -0.000001647 12 6 0.000000079 -0.000001432 0.000001310 13 6 -0.000000033 0.000000328 0.000000023 14 6 0.000000041 0.000001058 -0.000002834 15 6 0.000000287 -0.000001175 -0.000001714 16 6 0.000000089 -0.000000895 -0.000000201 17 6 -0.000000267 0.000001904 0.000000205 18 6 0.000000205 -0.000001037 -0.000001482 19 6 0.000000014 -0.000000600 -0.000000429 20 6 -0.000000303 0.000002221 0.000000230 21 6 -0.000000012 -0.000001914 0.000003476 22 6 0.000000501 -0.000002899 -0.000001715 23 6 -0.000000023 0.000000974 0.000000003 24 6 0.000000069 -0.000000299 -0.000001122 25 6 -0.000000285 0.000000331 0.000005114 26 6 0.000000161 -0.000001128 -0.000001449 27 6 -0.000000116 0.000001312 -0.000000536 28 6 0.000000091 -0.000000363 -0.000001073 29 6 -0.000000296 0.000002099 -0.000000343 30 6 -0.000000115 0.000001279 -0.000000594 31 6 -0.000000135 0.000002112 -0.000000371 32 1 0.000000280 -0.000001444 -0.000002080 33 1 0.000000072 -0.000001409 0.000001558 34 1 0.000000233 -0.000002565 0.000000853 35 1 -0.000000069 0.000001995 -0.000002403 36 1 0.000000005 0.000001487 -0.000002869 37 1 0.000000182 0.000000676 -0.000004054 38 1 -0.000000292 0.000001568 0.000001772 39 1 -0.000000333 0.000002888 0.000000517 40 1 0.000000244 -0.000001605 -0.000000553 41 1 -0.000000403 0.000003451 0.000000426 42 1 0.000000163 -0.000003132 0.000003060 43 1 0.000000548 -0.000003750 -0.000001695 44 1 -0.000000491 0.000001020 0.000005862 45 1 0.000000397 -0.000002381 -0.000001829 46 1 -0.000000160 0.000001943 -0.000000395 47 1 0.000000212 -0.000000973 -0.000001343 48 1 -0.000000376 0.000003370 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 1.18D-11 DEPred=-1.45D-12 R=-8.17D+00 Trust test=-8.17D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00255 0.00376 0.00515 0.00560 Eigenvalues --- 0.00847 0.00933 0.01246 0.01450 0.01500 Eigenvalues --- 0.01565 0.01806 0.01929 0.02085 0.02104 Eigenvalues --- 0.02147 0.02154 0.02178 0.02185 0.02191 Eigenvalues --- 0.02198 0.02200 0.02211 0.02217 0.02236 Eigenvalues --- 0.02256 0.02273 0.02281 0.02297 0.02341 Eigenvalues --- 0.02472 0.02509 0.02554 0.02801 0.04015 Eigenvalues --- 0.04872 0.05145 0.05226 0.05606 0.05642 Eigenvalues --- 0.05723 0.05779 0.06227 0.06654 0.06970 Eigenvalues --- 0.07763 0.08180 0.08395 0.09254 0.12454 Eigenvalues --- 0.14519 0.14883 0.15902 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16033 0.16085 0.16147 0.16456 0.17233 Eigenvalues --- 0.17633 0.19305 0.20386 0.21257 0.22015 Eigenvalues --- 0.22468 0.22746 0.23483 0.23994 0.24081 Eigenvalues --- 0.24284 0.24596 0.24898 0.24995 0.25160 Eigenvalues --- 0.25225 0.25704 0.25967 0.26554 0.27595 Eigenvalues --- 0.28136 0.28893 0.29495 0.30696 0.31528 Eigenvalues --- 0.32749 0.32954 0.33969 0.34163 0.34517 Eigenvalues --- 0.34564 0.34581 0.34635 0.34907 0.35175 Eigenvalues --- 0.35453 0.35481 0.35515 0.35593 0.35640 Eigenvalues --- 0.35691 0.35719 0.35922 0.36152 0.36305 Eigenvalues --- 0.37045 0.39828 0.40330 0.42005 0.42628 Eigenvalues --- 0.42994 0.43347 0.44436 0.45918 0.46215 Eigenvalues --- 0.46729 0.46866 0.47289 0.47506 0.47646 Eigenvalues --- 0.48091 0.49528 0.49762 0.50421 0.52476 Eigenvalues --- 0.53055 0.53537 0.54748 0.56837 0.60899 Eigenvalues --- 0.64516 0.66502 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.36031505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41945928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00001 -0.00001 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00001 0.00001 -0.00634 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12571 0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96475 0.00000 0.00000 -0.00001 -0.00001 1.96474 D14 -2.24208 -0.00000 0.00000 -0.00001 -0.00001 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00001 -0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00001 -0.00001 -0.00435 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92122 D31 1.23034 0.00000 0.00000 0.00001 0.00001 1.23035 D32 -3.00301 0.00000 0.00000 0.00001 0.00001 -3.00300 D33 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D34 -0.83568 0.00000 0.00000 0.00001 0.00001 -0.83567 D35 1.21415 0.00000 0.00000 0.00001 0.00001 1.21416 D36 1.17269 0.00000 0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90909 0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03994 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95412 0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02958 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03746 0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86220 0.00000 0.00000 0.00001 0.00001 1.86221 D64 -1.28075 0.00000 0.00000 0.00001 0.00001 -1.28074 D65 -2.25825 -0.00000 0.00000 0.00001 0.00001 -2.25824 D66 0.88199 0.00000 0.00000 0.00001 0.00001 0.88200 D67 -0.17273 0.00000 0.00000 0.00001 0.00001 -0.17273 D68 2.96751 0.00000 0.00000 0.00001 0.00001 2.96752 D69 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00001 -0.00001 0.00548 D86 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13865 D88 0.00706 -0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95472 0.00000 0.00000 0.00001 0.00001 -2.95471 D90 0.18703 0.00000 0.00000 0.00001 0.00001 0.18703 D91 0.19561 0.00000 0.00000 0.00001 0.00001 0.19562 D92 -2.94582 0.00000 0.00000 0.00001 0.00001 -2.94582 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 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 0.000020 0.000004 NO Predicted change in Energy=-6.937859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752663 -1.558301 2.612185 2 9 0 -3.552790 -0.913452 1.744704 3 9 0 -6.942286 -0.983764 -1.480247 4 8 0 -0.784731 0.299775 -1.228705 5 7 0 -2.195062 2.003854 0.780019 6 7 0 1.567056 -1.040570 0.239577 7 7 0 -1.987654 2.740466 -0.330816 8 7 0 -3.818676 3.468494 0.763969 9 7 0 8.690394 0.793444 -1.725957 10 6 0 -1.505634 -0.182749 -0.121271 11 6 0 -0.868717 -1.542340 0.286343 12 6 0 -1.380635 0.832182 1.040484 13 6 0 -2.976784 -0.398530 -0.489471 14 6 0 -0.781421 -2.492670 -0.910487 15 6 0 0.496265 -1.355270 0.897787 16 6 0 -3.934130 -0.758518 0.456878 17 6 0 -3.422985 -0.244156 -1.802617 18 6 0 2.665669 -0.935752 1.068864 19 6 0 -5.270533 -0.961017 0.160321 20 6 0 -4.755777 -0.438718 -2.153989 21 6 0 -3.296001 2.440604 1.410767 22 6 0 2.411260 -1.178469 2.391187 23 6 0 -5.654901 -0.793796 -1.161556 24 6 0 3.970054 -0.574374 0.482553 25 6 0 -2.984918 3.607713 -0.295464 26 6 0 5.154749 -0.667907 1.224746 27 6 0 4.028569 -0.127845 -0.843735 28 6 0 6.371122 -0.314979 0.662394 29 6 0 5.240750 0.226069 -1.417001 30 6 0 6.415546 0.134413 -0.662825 31 6 0 7.675676 0.499497 -1.251975 32 1 0 -1.522910 -1.974279 1.051106 33 1 0 -0.335043 1.139770 1.120104 34 1 0 -1.708642 0.407018 1.988976 35 1 0 -0.118686 -2.072808 -1.667813 36 1 0 -1.769882 -2.649088 -1.348411 37 1 0 -0.384408 -3.458568 -0.591165 38 1 0 -1.020717 1.236743 -1.346094 39 1 0 -2.697603 0.027118 -2.560610 40 1 0 -5.980163 -1.235920 0.930368 41 1 0 -5.099555 -0.319864 -3.174275 42 1 0 -3.663195 1.988314 2.321561 43 1 0 3.089876 -1.147523 3.230595 44 1 0 -3.107186 4.364427 -1.056887 45 1 0 5.132891 -1.030777 2.246626 46 1 0 3.110545 -0.060563 -1.415533 47 1 0 7.286363 -0.390460 1.238556 48 1 0 5.283773 0.573940 -2.442991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439063 0.000000 3 F 8.734434 4.679096 0.000000 4 O 4.535247 4.239720 6.294937 0.000000 5 N 4.973416 3.359274 6.047380 2.987957 0.000000 6 N 2.561357 5.338013 8.681585 3.079493 4.869715 7 N 5.886425 4.484256 6.303925 2.865345 1.348914 8 N 7.041429 4.498221 5.883541 4.818335 2.186676 9 N 9.346537 12.839569 15.735296 9.500998 11.235575 10 C 3.803135 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118744 6.349889 2.386590 3.818167 12 C 3.568700 2.874268 6.370534 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827392 14 C 3.954198 4.150235 6.368491 2.810520 5.007486 15 C 1.745314 4.160206 7.818255 2.983638 4.305906 16 C 5.220252 1.352006 3.584996 3.725572 3.280164 17 C 6.217193 3.612242 3.610599 2.754201 3.637493 18 C 2.535547 6.255117 9.940477 4.325577 5.687831 19 C 6.530488 2.337343 2.342379 4.862243 4.316597 20 C 7.369722 4.107598 2.351984 4.143757 4.596936 21 C 5.816041 3.380406 5.777512 4.225687 1.341887 22 C 1.715825 6.004837 10.124956 5.050068 5.825912 23 C 7.475457 3.588807 1.339781 4.991889 4.854590 24 C 3.981840 7.635521 11.095015 5.128404 6.689125 25 C 7.007969 4.992564 6.176256 4.080957 2.086360 26 C 4.700654 8.726504 12.399799 6.498712 7.832995 27 C 4.972036 8.049484 11.022586 4.847568 6.776008 28 C 6.075740 10.000679 13.501297 7.427005 8.875265 29 C 6.289773 9.413885 12.243124 6.028873 7.954792 30 C 6.757160 10.308343 13.429452 7.224372 8.928559 31 C 8.191116 11.707047 14.694795 8.462797 10.189385 32 H 2.790742 2.393082 6.062879 3.303599 4.043615 33 H 3.269403 3.867782 7.411268 2.534702 2.078935 34 H 3.210747 2.281270 6.431238 3.349415 2.061084 35 H 4.397994 4.978197 6.912505 2.503115 5.188679 36 H 4.820723 3.969704 5.435481 3.111373 5.134283 37 H 3.894278 4.687488 7.065471 3.832996 5.915798 38 H 5.159954 4.537375 6.325634 0.973334 2.547136 39 H 6.416830 4.489070 4.495154 2.346783 3.914056 40 H 6.947186 2.580557 2.607744 5.832021 4.984550 41 H 8.322578 5.190490 2.589625 4.773563 5.428829 42 H 5.671221 2.960608 5.834332 4.872484 2.128852 43 H 2.452292 6.810850 11.084365 6.082155 6.623222 44 H 7.964875 5.991951 6.594723 4.684518 3.127058 45 H 4.426998 8.700962 12.637314 6.990461 8.065904 46 H 4.901565 7.423917 10.095341 3.916366 6.101781 47 H 6.777901 10.863560 14.498220 8.467961 9.789812 48 H 7.115632 9.891106 12.362437 6.194869 8.268338 6 7 8 9 10 6 N 0.000000 7 N 5.220876 0.000000 8 N 7.043633 2.254157 0.000000 9 N 7.613730 10.943401 13.031979 0.000000 10 C 3.210528 2.970091 4.411960 10.367592 0.000000 11 C 2.487357 4.469377 5.834282 10.043995 1.555731 12 C 3.582951 2.427032 3.601478 10.444153 1.547703 13 C 4.646526 3.294973 4.151358 11.792911 1.531801 14 C 2.991084 5.401549 6.896680 10.058768 2.546189 15 C 1.295712 4.945137 6.473432 8.868188 2.533947 16 C 5.512696 4.080701 4.239725 12.905501 2.561905 17 C 5.450260 3.624134 4.530751 12.157979 2.550868 18 C 1.380455 6.093201 7.844557 6.862832 4.402636 19 C 6.838510 4.971870 4.700303 14.196607 3.854796 20 C 6.787459 4.592785 4.965777 13.509291 3.841990 21 C 6.094225 2.198818 1.322156 12.499034 3.526263 22 C 2.315410 6.489823 7.940668 7.763172 4.758777 23 C 7.360756 5.160411 5.024588 14.443870 4.321109 24 C 2.459833 6.866150 8.779994 5.387954 5.522783 25 C 6.527884 1.322082 1.355335 12.094599 4.072619 26 C 3.739115 8.065401 9.891637 4.831458 6.812330 27 C 2.840014 6.684701 8.780525 4.833188 5.581431 28 C 4.876916 8.954962 10.870003 3.508824 7.916748 29 C 4.224294 7.729930 9.866264 3.509617 6.881842 30 C 5.069790 8.804290 10.857769 2.596056 7.946003 31 C 6.473931 9.962451 12.041558 1.157893 9.275797 32 H 3.328405 4.935030 5.914116 10.940016 2.141108 33 H 3.024432 2.720023 4.205412 9.469874 2.158785 34 H 3.985737 3.302160 3.914782 11.049434 2.200495 35 H 2.746884 5.333686 7.092920 9.263837 2.808512 36 H 4.030408 5.489100 6.788558 11.018664 2.767404 37 H 3.216373 6.408292 7.849508 10.085604 3.494129 38 H 3.794348 2.055953 4.154715 9.728642 1.936569 39 H 5.212323 3.583053 4.914540 11.444229 2.723088 40 H 7.581284 5.774285 5.179887 15.046583 4.715562 41 H 7.524460 5.209108 5.612671 13.910420 4.717616 42 H 6.392521 3.226186 2.154345 13.054550 3.916122 43 H 3.358067 7.319933 8.667177 7.726614 5.769273 44 H 7.262461 2.101851 2.150449 12.344329 4.910922 45 H 4.091885 8.459766 10.127797 5.636047 7.099021 46 H 2.466204 5.917264 8.075802 5.653354 4.795744 47 H 5.842181 9.913275 11.765996 3.487301 8.898960 48 H 4.859712 7.875835 10.075596 3.488178 7.215194 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063053 0.000000 15 C 1.507327 2.885839 3.860299 2.489180 0.000000 16 C 3.168630 3.064516 1.393442 3.849226 4.492095 17 C 3.545888 3.662366 1.395449 3.581839 4.887462 18 C 3.670446 4.415764 5.878290 4.268988 2.216207 19 C 4.441824 4.372820 2.449471 4.862583 5.827113 20 C 4.720428 4.817824 2.436607 4.643331 6.143074 21 C 4.797903 2.528389 3.431251 6.004042 5.390091 22 C 3.914207 4.499510 6.159344 4.777174 2.434893 23 C 5.056113 5.075641 2.789309 5.167205 6.510990 24 C 4.938538 5.560536 7.016716 5.310079 3.584610 25 C 5.598200 3.473046 4.010945 6.515237 6.178485 26 C 6.158520 6.707866 8.314621 6.567122 4.720258 27 C 5.221233 5.807876 7.019525 5.360304 4.125123 28 C 7.352761 7.845296 9.418976 7.640364 5.970892 29 C 6.584393 7.088678 8.293268 6.626812 5.510809 30 C 7.534779 8.010530 9.409035 7.665457 6.300202 31 C 8.918642 9.347879 10.717405 8.977314 7.720465 32 H 1.095172 2.810085 2.640097 2.160181 2.117486 33 H 2.858964 1.092801 3.454837 4.185352 2.639265 34 H 2.721108 1.089949 2.898239 4.204143 3.026213 35 H 2.159321 4.167296 3.515739 1.090433 2.734105 36 H 2.170118 4.239997 2.694327 1.092382 3.443079 37 H 2.162523 4.697370 4.011806 1.092037 2.723312 38 H 3.226648 2.447237 2.689632 3.762385 3.748969 39 H 3.730035 3.917960 2.132777 3.569872 4.906353 40 H 5.160964 5.044287 3.425997 5.656420 6.477610 41 H 5.600921 5.737749 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751011 6.231370 5.523386 43 H 4.949238 5.357359 7.155714 5.826228 3.494563 44 H 6.457933 4.456085 4.798408 7.242264 7.037083 45 H 6.334327 6.881237 8.582120 6.861748 4.839727 46 H 4.574557 5.196125 6.166635 4.617100 3.723194 47 H 8.290891 8.755053 10.407609 8.609694 6.866762 48 H 7.055568 7.524336 8.543930 6.967011 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630481 6.767231 0.000000 19 C 1.383808 2.789345 7.988078 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398748 4.189259 6.859897 4.127156 4.809254 22 C 6.646945 7.245643 1.368274 8.002124 8.518936 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906370 7.745197 1.475051 9.254284 9.116462 25 C 4.531113 4.159364 7.377912 5.128846 4.792041 26 C 9.121707 9.106152 2.508298 10.483578 10.473151 27 C 8.092831 7.513896 2.483595 9.390186 8.886964 28 C 10.316839 10.099793 3.779016 11.670371 11.478467 29 C 9.415904 8.685052 3.763030 10.695054 10.045678 30 C 10.448294 9.911566 4.266799 11.766136 11.284968 31 C 11.802134 11.137168 5.704946 13.104656 12.499396 32 H 2.764989 3.840227 4.315443 3.983073 4.804374 33 H 4.122717 4.471346 3.648930 5.449179 5.723129 34 H 2.942549 4.211790 4.667358 4.231143 5.211954 35 H 4.560623 3.778959 4.066316 5.578501 4.940570 36 H 3.393713 2.953430 5.334121 4.168982 3.801350 37 H 4.581396 4.586176 4.292233 5.538655 5.538120 38 H 3.964814 2.858736 4.913370 5.016012 4.172594 39 H 3.354320 1.083662 6.547128 3.872964 2.149052 40 H 2.153685 3.871946 8.652150 1.082645 3.412904 41 H 3.838738 2.167502 8.870302 3.399977 1.083186 42 H 3.330995 4.695792 7.083356 3.994126 5.207184 43 H 7.561844 8.280499 2.213115 8.908300 9.542035 44 H 5.405541 4.679196 8.120133 5.875544 5.195352 45 H 9.245982 9.498324 2.735569 10.610785 10.839820 46 H 7.322602 6.547561 2.671348 8.575348 7.909952 47 H 11.253708 11.133745 4.655852 12.616012 12.510988 48 H 9.754713 8.768523 4.633224 10.978465 10.094630 21 22 23 24 25 21 C 0.000000 22 C 6.828744 0.000000 23 C 4.758423 8.822296 0.000000 24 C 7.921315 2.537253 9.766831 0.000000 25 C 2.090488 7.697036 5.220364 8.152717 0.000000 26 C 9.006254 3.024564 11.070628 1.401107 9.319127 27 C 8.082637 3.766194 9.711544 1.400661 7.965173 28 C 10.080008 4.406228 12.172973 2.421726 10.190215 29 C 9.261563 4.947831 10.946259 2.421504 8.964094 30 C 10.194726 5.204320 12.116352 2.791899 10.028334 31 C 11.455819 6.618329 13.393471 4.230062 11.145590 32 H 4.771205 4.231646 4.833503 5.696985 5.925314 33 H 3.247141 3.812094 6.102912 4.677459 3.887983 34 H 2.643767 4.432735 5.190449 5.956511 4.134246 35 H 6.320116 4.865793 5.704546 4.856662 6.508989 36 H 5.987241 5.799074 4.309337 6.372106 6.460074 37 H 6.876433 4.680709 5.933333 5.332240 7.535410 38 H 3.771801 5.619518 5.062885 5.615326 3.253215 39 H 4.685598 7.216246 3.372961 7.353930 4.246657 40 H 4.577372 8.517821 2.162733 9.982235 5.825370 41 H 5.647618 9.387434 2.141042 9.782381 5.308964 42 H 1.081177 6.850720 4.882533 8.259286 3.151401 43 H 7.547573 1.079854 9.792203 2.941929 8.482245 44 H 3.134655 8.547874 5.754048 8.766353 1.080431 45 H 9.153981 2.729466 11.315843 2.161584 9.688995 46 H 7.435566 4.028626 8.799726 2.146040 7.201768 47 H 10.955867 5.071109 13.168126 3.406358 11.128244 48 H 9.588973 5.889953 11.098079 3.406361 9.065699 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149687 8.075897 7.528624 8.390663 33 H 5.780697 4.950214 6.877386 6.193643 7.054079 34 H 6.988966 6.420741 8.219713 7.741283 8.550367 35 H 6.176549 4.654213 7.115998 5.837062 6.969792 36 H 7.648315 6.342980 8.704444 7.577611 8.672896 37 H 6.462784 5.534607 7.555842 6.775025 7.691165 38 H 6.955091 5.254498 7.815443 6.342906 7.548509 39 H 8.744793 6.943562 9.630501 8.022772 9.309274 40 H 11.153276 10.224969 12.388470 11.556663 12.572577 41 H 11.163479 9.422894 12.095308 10.502760 11.794545 42 H 9.274408 8.582567 10.428111 9.816445 10.673543 43 H 2.918417 4.303609 4.249160 5.302185 5.278461 44 H 9.939305 8.434745 10.709392 9.324362 10.427402 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379041 3.333630 0.000000 34 H 9.928632 2.566062 1.782873 0.000000 35 H 8.218379 3.061711 4.259101 4.695700 0.000000 36 H 9.956980 2.504804 4.744236 4.525669 1.777798 37 H 9.003772 2.489248 4.906688 4.832544 1.774855 38 H 8.728095 4.038494 2.561579 3.504908 3.445329 39 H 10.466164 4.293016 4.513019 4.671306 3.443485 40 H 13.937584 4.519608 6.127584 4.697424 6.465899 41 H 12.945004 5.777830 6.578206 6.219792 5.491020 42 H 11.981517 4.679425 3.638698 2.536018 6.706069 43 H 6.620851 5.168317 4.627737 5.194612 5.928357 44 H 11.456258 6.865329 4.777288 5.185970 7.123366 45 H 4.587778 6.827822 5.989877 6.995728 6.632323 46 H 4.602265 5.587085 4.443234 5.918942 3.813228 47 H 2.673263 8.952481 7.774411 9.061414 8.130930 48 H 2.673062 8.064309 6.677343 8.280342 6.065702 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957390 4.797995 0.000000 39 H 3.080937 4.623807 2.397955 0.000000 40 H 4.991628 6.210290 5.991032 4.955543 0.000000 41 H 4.454861 6.225474 4.733095 2.503269 4.296828 42 H 6.209575 6.993063 4.582494 5.349229 4.207071 43 H 6.843920 5.658395 6.597559 8.271200 9.357589 44 H 7.145820 8.296364 3.770861 4.608816 6.600535 45 H 7.949308 6.662418 7.477712 9.249070 11.192614 46 H 5.524811 4.943755 4.330721 5.920597 9.461802 47 H 9.685524 8.461791 8.850751 10.690538 13.297012 48 H 7.831990 7.198518 6.433435 8.000950 11.896698 41 42 43 44 45 41 H 0.000000 42 H 6.131478 0.000000 43 H 10.429485 7.500919 0.000000 44 H 5.513206 4.167609 9.336362 0.000000 45 H 11.601487 9.300089 2.270624 10.388469 0.000000 46 H 8.400366 8.002957 4.771626 7.639983 4.294486 47 H 13.148727 11.257188 4.706577 11.657781 2.462449 48 H 10.447352 10.234728 6.321883 9.311137 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893672 0.0618308 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2992264724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1537 404. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000631 -0.000003418 -0.000001914 2 9 0.000000315 -0.000002470 -0.000000540 3 9 -0.000000162 0.000001236 -0.000000171 4 8 -0.000000183 0.000001620 0.000000635 5 7 -0.000000308 -0.000001180 0.000002632 6 7 -0.000000049 -0.000000430 -0.000001492 7 7 -0.000000014 0.000000541 0.000004094 8 7 -0.000000091 -0.000001041 0.000005198 9 7 -0.000000309 0.000002685 -0.000000113 10 6 -0.000000133 0.000000079 0.000000021 11 6 0.000000171 -0.000000448 -0.000001598 12 6 0.000000102 -0.000001379 0.000001276 13 6 -0.000000121 0.000000326 0.000000109 14 6 0.000000082 0.000000994 -0.000002790 15 6 0.000000207 -0.000000809 -0.000001645 16 6 0.000000305 -0.000000802 -0.000000420 17 6 -0.000000217 0.000001942 0.000000377 18 6 0.000000298 -0.000001319 -0.000001257 19 6 0.000000076 -0.000000681 -0.000000309 20 6 -0.000000171 0.000002289 0.000000195 21 6 0.000000037 -0.000002132 0.000003563 22 6 0.000000231 -0.000002418 -0.000001509 23 6 -0.000000156 0.000000915 -0.000000026 24 6 0.000000151 -0.000000303 -0.000001113 25 6 -0.000000402 -0.000000334 0.000004438 26 6 0.000000331 -0.000001049 -0.000001343 27 6 -0.000000079 0.000001320 -0.000000709 28 6 0.000000115 -0.000000256 -0.000001330 29 6 -0.000000029 0.000002074 -0.000000278 30 6 -0.000000058 0.000001253 -0.000000579 31 6 -0.000000388 0.000002077 -0.000000253 32 1 0.000000305 -0.000001391 -0.000002067 33 1 0.000000049 -0.000001438 0.000001554 34 1 0.000000237 -0.000002601 0.000000846 35 1 -0.000000089 0.000001993 -0.000002379 36 1 0.000000022 0.000001485 -0.000002864 37 1 0.000000174 0.000000649 -0.000004043 38 1 -0.000000279 0.000001487 0.000001759 39 1 -0.000000393 0.000002930 0.000000541 40 1 0.000000213 -0.000001645 -0.000000570 41 1 -0.000000434 0.000003469 0.000000422 42 1 0.000000143 -0.000003136 0.000002996 43 1 0.000000500 -0.000003674 -0.000001723 44 1 -0.000000495 0.000001073 0.000005867 45 1 0.000000364 -0.000002330 -0.000001837 46 1 -0.000000253 0.000001910 -0.000000401 47 1 0.000000150 -0.000000956 -0.000001361 48 1 -0.000000396 0.000003295 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000109 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 1.09D-11 DEPred=-6.94D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00061 0.00288 0.00392 0.00497 0.00612 Eigenvalues --- 0.00915 0.00930 0.01282 0.01459 0.01500 Eigenvalues --- 0.01572 0.01809 0.01934 0.02085 0.02105 Eigenvalues --- 0.02147 0.02155 0.02182 0.02188 0.02195 Eigenvalues --- 0.02200 0.02211 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02273 0.02281 0.02302 0.02460 Eigenvalues --- 0.02501 0.02547 0.02733 0.02801 0.04015 Eigenvalues --- 0.04880 0.05153 0.05251 0.05616 0.05644 Eigenvalues --- 0.05725 0.05809 0.06368 0.06743 0.07186 Eigenvalues --- 0.07792 0.08202 0.08402 0.09254 0.12465 Eigenvalues --- 0.14734 0.14994 0.15900 0.15960 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16034 0.16094 0.16143 0.16464 0.17241 Eigenvalues --- 0.17538 0.19507 0.20597 0.21429 0.22010 Eigenvalues --- 0.22487 0.22762 0.23495 0.23996 0.24107 Eigenvalues --- 0.24351 0.24570 0.24909 0.24998 0.25165 Eigenvalues --- 0.25236 0.25721 0.25979 0.26551 0.27612 Eigenvalues --- 0.28262 0.28862 0.29502 0.30686 0.31553 Eigenvalues --- 0.32836 0.33006 0.33945 0.34185 0.34527 Eigenvalues --- 0.34570 0.34581 0.34616 0.34910 0.35153 Eigenvalues --- 0.35458 0.35482 0.35517 0.35592 0.35644 Eigenvalues --- 0.35694 0.35724 0.35920 0.36154 0.36310 Eigenvalues --- 0.37079 0.39722 0.40381 0.41994 0.42625 Eigenvalues --- 0.43025 0.43519 0.44489 0.45930 0.46363 Eigenvalues --- 0.46757 0.46981 0.47306 0.47531 0.47636 Eigenvalues --- 0.48057 0.49537 0.49893 0.50619 0.52534 Eigenvalues --- 0.53083 0.53497 0.54763 0.56841 0.60921 Eigenvalues --- 0.64433 0.66595 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.01332827D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10440 0.89560 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 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A55 2.13940 0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00001 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00001 0.00000 -0.00000 -0.00634 D4 3.12620 -0.00000 -0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 0.00000 3.12570 D13 1.96474 -0.00000 0.00001 0.00000 0.00001 1.96475 D14 -2.24208 0.00000 0.00001 0.00000 0.00001 -2.24208 D15 -0.17193 0.00000 0.00001 0.00000 0.00001 -0.17193 D16 -0.02037 0.00000 0.00000 -0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 -0.00000 -0.00001 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 0.00000 -0.00000 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 -0.00001 0.00000 -0.00000 -0.92122 D31 1.23035 -0.00000 -0.00001 0.00000 -0.00000 1.23034 D32 -3.00300 -0.00000 -0.00001 0.00000 -0.00000 -3.00301 D33 -2.98724 -0.00000 -0.00001 0.00000 -0.00000 -2.98725 D34 -0.83567 -0.00000 -0.00001 0.00000 -0.00000 -0.83568 D35 1.21416 -0.00000 -0.00001 0.00000 -0.00000 1.21415 D36 1.17270 -0.00000 -0.00001 0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 -0.00001 0.00000 -0.00000 -2.95892 D38 -0.90909 -0.00000 -0.00001 0.00000 -0.00000 -0.90909 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 -0.00000 0.00000 -0.00000 -3.03994 D49 0.10377 -0.00000 -0.00000 0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 0.00000 -0.00000 -1.95412 D52 -0.93338 -0.00000 -0.00000 0.00000 -0.00000 -0.93338 D53 2.21033 -0.00000 -0.00000 0.00000 -0.00000 2.21033 D54 1.10778 0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 0.00000 -0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 0.00000 -0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 -0.00000 0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 0.00000 -0.00000 -1.03746 D63 1.86221 -0.00000 -0.00001 0.00000 -0.00001 1.86220 D64 -1.28074 -0.00000 -0.00001 0.00000 -0.00001 -1.28074 D65 -2.25824 -0.00000 -0.00001 0.00000 -0.00001 -2.25825 D66 0.88200 -0.00000 -0.00001 0.00000 -0.00001 0.88200 D67 -0.17273 -0.00000 -0.00001 0.00000 -0.00001 -0.17273 D68 2.96752 -0.00000 -0.00001 0.00000 -0.00001 2.96751 D69 0.00807 -0.00000 0.00000 -0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 -0.00000 -0.00743 D85 0.00548 0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13865 D88 0.00706 0.00000 -0.00000 -0.00000 -0.00000 0.00706 D89 -2.95471 -0.00000 -0.00000 -0.00000 -0.00001 -2.95472 D90 0.18703 -0.00000 -0.00001 -0.00000 -0.00001 0.18703 D91 0.19562 -0.00000 -0.00000 -0.00000 -0.00001 0.19561 D92 -2.94582 -0.00000 -0.00001 -0.00000 -0.00001 -2.94583 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.415603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752664 -1.558287 2.612188 2 9 0 -3.552794 -0.913462 1.744699 3 9 0 -6.942281 -0.983773 -1.480263 4 8 0 -0.784730 0.299786 -1.228697 5 7 0 -2.195072 2.003854 0.780028 6 7 0 1.567058 -1.040568 0.239577 7 7 0 -1.987663 2.740470 -0.330804 8 7 0 -3.818685 3.468495 0.763983 9 7 0 8.690400 0.793419 -1.725968 10 6 0 -1.505635 -0.182745 -0.121267 11 6 0 -0.868715 -1.542335 0.286345 12 6 0 -1.380643 0.832183 1.040492 13 6 0 -2.976783 -0.398528 -0.489473 14 6 0 -0.781418 -2.492664 -0.910487 15 6 0 0.496267 -1.355263 0.897788 16 6 0 -3.934130 -0.758524 0.456872 17 6 0 -3.422981 -0.244150 -1.802619 18 6 0 2.665671 -0.935746 1.068865 19 6 0 -5.270532 -0.961027 0.160310 20 6 0 -4.755771 -0.438715 -2.153996 21 6 0 -3.296011 2.440602 1.410777 22 6 0 2.411261 -1.178455 2.391188 23 6 0 -5.654896 -0.793802 -1.161567 24 6 0 3.970056 -0.574373 0.482551 25 6 0 -2.984927 3.607715 -0.295450 26 6 0 5.154750 -0.667895 1.224748 27 6 0 4.028573 -0.127861 -0.843742 28 6 0 6.371124 -0.314973 0.662393 29 6 0 5.240755 0.226046 -1.417011 30 6 0 6.415550 0.134401 -0.662831 31 6 0 7.675681 0.499478 -1.251984 32 1 0 -1.522908 -1.974276 1.051107 33 1 0 -0.335052 1.139773 1.120117 34 1 0 -1.708652 0.407014 1.988980 35 1 0 -0.118685 -2.072799 -1.667813 36 1 0 -1.769879 -2.649084 -1.348409 37 1 0 -0.384402 -3.458561 -0.591166 38 1 0 -1.020718 1.236753 -1.346085 39 1 0 -2.697597 0.027130 -2.560609 40 1 0 -5.980164 -1.235935 0.930354 41 1 0 -5.099546 -0.319858 -3.174283 42 1 0 -3.663205 1.988309 2.321570 43 1 0 3.089876 -1.147504 3.230597 44 1 0 -3.107195 4.364432 -1.056870 45 1 0 5.132891 -1.030752 2.246632 46 1 0 3.110550 -0.060587 -1.415543 47 1 0 7.286364 -0.390446 1.238558 48 1 0 5.283780 0.573904 -2.443005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439065 0.000000 3 F 8.734437 4.679096 0.000000 4 O 4.535241 4.239721 6.294937 0.000000 5 N 4.973409 3.359275 6.047381 2.987957 0.000000 6 N 2.561357 5.338017 8.681585 3.079494 4.869724 7 N 5.886417 4.484257 6.303925 2.865344 1.348914 8 N 7.041422 4.498227 5.883551 4.818338 2.186676 9 N 9.346538 12.839578 15.735294 9.501002 11.235598 10 C 3.803131 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349889 2.386590 3.818167 12 C 3.568693 2.874269 6.370534 2.405780 1.450499 13 C 4.987395 2.363994 4.129086 2.416442 2.827392 14 C 3.954201 4.150230 6.368487 2.810523 5.007487 15 C 1.745315 4.160209 7.818256 2.983635 4.305907 16 C 5.220254 1.352006 3.584996 3.725572 3.280165 17 C 6.217193 3.612242 3.610599 2.754201 3.637492 18 C 2.535547 6.255122 9.940477 4.325574 5.687837 19 C 6.530491 2.337343 2.342379 4.862243 4.316598 20 C 7.369722 4.107598 2.351984 4.143758 4.596936 21 C 5.816035 3.380412 5.777520 4.225689 1.341887 22 C 1.715825 6.004841 10.124958 5.050062 5.825910 23 C 7.475459 3.588807 1.339781 4.991890 4.854591 24 C 3.981840 7.635527 11.095015 5.128403 6.689137 25 C 7.007962 4.992567 6.176260 4.080958 2.086360 26 C 4.700654 8.726509 12.399799 6.498709 7.833000 27 C 4.972037 8.049492 11.022585 4.847572 6.776030 28 C 6.075740 10.000686 13.501296 7.427004 8.875275 29 C 6.289773 9.413893 12.243122 6.028878 7.954816 30 C 6.757160 10.308350 13.429450 7.224374 8.928578 31 C 8.191116 11.707056 14.694793 8.462799 10.189405 32 H 2.790743 2.393080 6.062882 3.303599 4.043613 33 H 3.269392 3.867782 7.411268 2.534703 2.078935 34 H 3.210743 2.281269 6.431236 3.349415 2.061084 35 H 4.397997 4.978192 6.912497 2.503117 5.188680 36 H 4.820725 3.969696 5.435474 3.111380 5.134283 37 H 3.894282 4.687483 7.065468 3.832998 5.915798 38 H 5.159947 4.537375 6.325633 0.973334 2.547136 39 H 6.416828 4.489070 4.495154 2.346783 3.914055 40 H 6.947190 2.580556 2.607744 5.832022 4.984552 41 H 8.322578 5.190490 2.589624 4.773563 5.428828 42 H 5.671217 2.960616 5.834341 4.872486 2.128852 43 H 2.452292 6.810854 11.084366 6.082148 6.623218 44 H 7.964866 5.991954 6.594728 4.684519 3.127058 45 H 4.426998 8.700966 12.637314 6.990456 8.065903 46 H 4.901566 7.423926 10.095339 3.916374 6.101809 47 H 6.777902 10.863566 14.498219 8.467959 9.789818 48 H 7.115633 9.891115 12.362434 6.194877 8.268369 6 7 8 9 10 6 N 0.000000 7 N 5.220883 0.000000 8 N 7.043641 2.254157 0.000000 9 N 7.613730 10.943423 13.032003 0.000000 10 C 3.210531 2.970091 4.411963 10.367598 0.000000 11 C 2.487357 4.469377 5.834284 10.043995 1.555731 12 C 3.582960 2.427032 3.601478 10.444171 1.547703 13 C 4.646527 3.294972 4.151364 11.792914 1.531801 14 C 2.991081 5.401550 6.896684 10.058762 2.546190 15 C 1.295712 4.945137 6.473435 8.868187 2.533947 16 C 5.512698 4.080701 4.239732 12.905506 2.561905 17 C 5.450260 3.624132 4.530757 12.157978 2.550868 18 C 1.380455 6.093205 7.844562 6.862832 4.402637 19 C 6.838512 4.971870 4.700313 14.196610 3.854796 20 C 6.787457 4.592784 4.965785 13.509288 3.841990 21 C 6.094234 2.198818 1.322156 12.499056 3.526266 22 C 2.315410 6.489818 7.940665 7.763173 4.758775 23 C 7.360755 5.160411 5.024598 14.443869 4.321109 24 C 2.459833 6.866160 8.780005 5.387955 5.522786 25 C 6.527891 1.322082 1.355335 12.094623 4.072620 26 C 3.739115 8.065405 9.891641 4.831458 6.812331 27 C 2.840013 6.684723 8.780548 4.833188 5.581437 28 C 4.876916 8.954970 10.870012 3.508824 7.916751 29 C 4.224293 7.729955 9.866289 3.509617 6.881849 30 C 5.069790 8.804307 10.857787 2.596056 7.946008 31 C 6.473931 9.962471 12.041580 1.157893 9.275803 32 H 3.328405 4.935028 5.914117 10.940015 2.141108 33 H 3.024443 2.720023 4.205411 9.469896 2.158785 34 H 3.985747 3.302160 3.914782 11.049454 2.200495 35 H 2.746883 5.333688 7.092924 9.263831 2.808512 36 H 4.030406 5.489102 6.788562 11.018658 2.767405 37 H 3.216367 6.408292 7.849511 10.085591 3.494129 38 H 3.794351 2.055952 4.154717 9.728652 1.936568 39 H 5.212322 3.583050 4.914544 11.444226 2.723088 40 H 7.581286 5.774286 5.179897 15.046586 4.715562 41 H 7.524458 5.209107 5.612678 13.910414 4.717616 42 H 6.392530 3.226186 2.154345 13.054573 3.916125 43 H 3.358067 7.319927 8.667171 7.726615 5.769270 44 H 7.262468 2.101851 2.150449 12.344353 4.910923 45 H 4.091886 8.459762 10.127793 5.636047 7.099020 46 H 2.466202 5.917293 8.075832 5.653354 4.795752 47 H 5.842182 9.913280 11.766000 3.487301 8.898962 48 H 4.859711 7.875867 10.075629 3.488178 7.215202 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063051 0.000000 15 C 1.507327 2.885841 3.860299 2.489180 0.000000 16 C 3.168629 3.064516 1.393441 3.849221 4.492096 17 C 3.545889 3.662365 1.395449 3.581838 4.887461 18 C 3.670446 4.415771 5.878291 4.268987 2.216207 19 C 4.441823 4.372820 2.449471 4.862577 5.827115 20 C 4.720428 4.817823 2.436607 4.643328 6.143073 21 C 4.797905 2.528390 3.431256 6.004044 5.390094 22 C 3.914207 4.499509 6.159343 4.777175 2.434893 23 C 5.056113 5.075641 2.789309 5.167201 6.510990 24 C 4.938538 5.560547 7.016718 5.310076 3.584610 25 C 5.598201 3.473046 4.010948 6.515240 6.178486 26 C 6.158521 6.707872 8.314622 6.567123 4.720259 27 C 5.221232 5.807895 7.019528 5.360295 4.125122 28 C 7.352761 7.845305 9.418977 7.640363 5.970893 29 C 6.584392 7.088698 8.293272 6.626804 5.510808 30 C 7.534779 8.010545 9.409037 7.665452 6.300202 31 C 8.918641 9.347895 10.717408 8.977308 7.720465 32 H 1.095172 2.810082 2.640098 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185354 2.639266 34 H 2.721107 1.089949 2.898238 4.204141 3.026217 35 H 2.159321 4.167298 3.515735 1.090433 2.734105 36 H 2.170118 4.239997 2.694325 1.092382 3.443079 37 H 2.162523 4.697370 4.011805 1.092037 2.723311 38 H 3.226649 2.447237 2.689632 3.762388 3.748968 39 H 3.730037 3.917960 2.132777 3.569875 4.906352 40 H 5.160963 5.044287 3.425997 5.656414 6.477612 41 H 5.600921 5.737749 3.423524 5.337798 6.997639 42 H 4.941332 2.861446 3.751017 6.231372 5.523389 43 H 4.949238 5.357356 7.155714 5.826229 3.494563 44 H 6.457934 4.456085 4.798410 7.242267 7.037083 45 H 6.334329 6.881237 8.582120 6.861752 4.839728 46 H 4.574555 5.196149 6.166639 4.617087 3.723193 47 H 8.290891 8.755060 10.407610 8.609694 6.866762 48 H 7.055566 7.524360 8.543934 6.966999 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767230 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398755 4.189264 6.859903 4.127163 4.809259 22 C 6.646947 7.245641 1.368274 8.002126 8.518935 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906373 7.745196 1.475051 9.254286 9.116460 25 C 4.531117 4.159365 7.377916 5.128851 4.792044 26 C 9.121710 9.106151 2.508298 10.483580 10.473149 27 C 8.092835 7.513896 2.483595 9.390188 8.886962 28 C 10.316842 10.099791 3.779016 11.670373 11.478464 29 C 9.415909 8.685051 3.763030 10.695057 10.045675 30 C 10.448298 9.911564 4.266799 11.766139 11.284965 31 C 11.802139 11.137167 5.704946 13.104659 12.499393 32 H 2.764989 3.840230 4.315443 3.983074 4.804377 33 H 4.122717 4.471346 3.648937 5.449179 5.723129 34 H 2.942548 4.211789 4.667367 4.231141 5.211952 35 H 4.560617 3.778955 4.066316 5.578494 4.940564 36 H 3.393706 2.953431 5.334121 4.168973 3.801348 37 H 4.581392 4.586176 4.292230 5.538651 5.538119 38 H 3.964814 2.858735 4.913369 5.016012 4.172593 39 H 3.354319 1.083662 6.547125 3.872964 2.149052 40 H 2.153685 3.871946 8.652153 1.082645 3.412904 41 H 3.838737 2.167502 8.870299 3.399977 1.083186 42 H 3.331004 4.695798 7.083363 3.994136 5.207191 43 H 7.561847 8.280496 2.213115 8.908303 9.542033 44 H 5.405545 4.679198 8.120136 5.875548 5.195355 45 H 9.245984 9.498322 2.735569 10.610787 10.839819 46 H 7.322607 6.547561 2.671348 8.575351 7.909949 47 H 11.253711 11.133743 4.655852 12.616014 12.510986 48 H 9.754718 8.768523 4.633224 10.978468 10.094627 21 22 23 24 25 21 C 0.000000 22 C 6.828742 0.000000 23 C 4.758431 8.822297 0.000000 24 C 7.921326 2.537253 9.766831 0.000000 25 C 2.090488 7.697031 5.220369 8.152726 0.000000 26 C 9.006260 3.024564 11.070628 1.401107 9.319130 27 C 8.082659 3.766195 9.711543 1.400661 7.965196 28 C 10.080018 4.406229 12.172973 2.421726 10.190223 29 C 9.261588 4.947832 10.946258 2.421504 8.964119 30 C 10.194745 5.204321 12.116351 2.791899 10.028352 31 C 11.455840 6.618330 13.393470 4.230062 11.145612 32 H 4.771205 4.231646 4.833506 5.696985 5.925314 33 H 3.247140 3.812090 6.102913 4.677472 3.887983 34 H 2.643767 4.432738 5.190448 5.956524 4.134246 35 H 6.320118 4.865795 5.704538 4.856661 6.508991 36 H 5.987244 5.799075 4.309332 6.372104 6.460078 37 H 6.876435 4.680710 5.933330 5.332234 7.535412 38 H 3.771803 5.619512 5.062885 5.615329 3.253216 39 H 4.685601 7.216243 3.372961 7.353927 4.246657 40 H 4.577380 8.517825 2.162733 9.982238 5.825375 41 H 5.647624 9.387432 2.141042 9.782377 5.308966 42 H 1.081177 6.850720 4.882542 8.259298 3.151401 43 H 7.547569 1.079854 9.792204 2.941930 8.482238 44 H 3.134655 8.547868 5.754053 8.766362 1.080431 45 H 9.153979 2.729466 11.315844 2.161584 9.688990 46 H 7.435594 4.028627 8.799725 2.146040 7.201798 47 H 10.955873 5.071109 13.168125 3.406358 11.128248 48 H 9.589005 5.889954 11.098078 3.406361 9.065734 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806460 6.149686 8.075897 7.528623 8.390662 33 H 5.780703 4.950238 6.877397 6.193669 7.054098 34 H 6.988975 6.420760 8.219725 7.741304 8.550385 35 H 6.176550 4.654205 7.115998 5.837053 6.969788 36 H 7.648316 6.342973 8.704443 7.577604 8.672892 37 H 6.462783 5.534592 7.555838 6.775009 7.691154 38 H 6.955090 5.254509 7.815444 6.342918 7.548516 39 H 8.744789 6.943560 9.630497 8.022769 9.309270 40 H 11.153279 10.224972 12.388474 11.556666 12.572580 41 H 11.163476 9.422889 12.095304 10.502755 11.794540 42 H 9.274415 8.582588 10.428122 9.816469 10.673562 43 H 2.918417 4.303610 4.249160 5.302186 5.278463 44 H 9.939307 8.434767 10.709399 9.324388 10.427420 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379062 3.333626 0.000000 34 H 9.928651 2.566057 1.782873 0.000000 35 H 8.218374 3.061711 4.259106 4.695701 0.000000 36 H 9.956975 2.504803 4.744237 4.525666 1.777798 37 H 9.003760 2.489248 4.906689 4.832542 1.774855 38 H 8.728103 4.038494 2.561581 3.504908 3.445331 39 H 10.466160 4.293019 4.513019 4.671305 3.443483 40 H 13.937588 4.519608 6.127584 4.697423 6.465891 41 H 12.944998 5.777833 6.578206 6.219790 5.491014 42 H 11.981537 4.679426 3.638696 2.536017 6.706071 43 H 6.620853 5.168317 4.627731 5.194614 5.928360 44 H 11.456280 6.865330 4.777288 5.185970 7.123369 45 H 4.587778 6.827823 5.989876 6.995732 6.632329 46 H 4.602265 5.587083 4.443265 5.918965 3.813213 47 H 2.673263 8.952482 7.774418 9.061424 8.130932 48 H 2.673062 8.064306 6.677374 8.280366 6.065689 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957395 4.797997 0.000000 39 H 3.080943 4.623810 2.397953 0.000000 40 H 4.991618 6.210284 5.991032 4.955543 0.000000 41 H 4.454861 6.225474 4.733095 2.503269 4.296828 42 H 6.209576 6.993065 4.582495 5.349233 4.207081 43 H 6.843922 5.658398 6.597552 8.271196 9.357594 44 H 7.145825 8.296366 3.770862 4.608817 6.600540 45 H 7.949312 6.662423 7.477707 9.249066 11.192617 46 H 5.524800 4.943735 4.330739 5.920595 9.461805 47 H 9.685525 8.461789 8.850750 10.690534 13.297015 48 H 7.831979 7.198498 6.433452 8.000948 11.896701 41 42 43 44 45 41 H 0.000000 42 H 6.131485 0.000000 43 H 10.429483 7.500917 0.000000 44 H 5.513209 4.167609 9.336354 0.000000 45 H 11.601485 9.300088 2.270622 10.388462 0.000000 46 H 8.400362 8.002984 4.771628 7.640013 4.294485 47 H 13.148723 11.257196 4.706577 11.657784 2.462449 48 H 10.447346 10.234757 6.321884 9.311172 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893670 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987825461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3132 2893. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000562 -0.000003314 -0.000001944 2 9 0.000000314 -0.000002427 -0.000000525 3 9 -0.000000167 0.000001257 -0.000000127 4 8 -0.000000186 0.000001502 0.000000591 5 7 -0.000000152 -0.000001065 0.000002813 6 7 0.000000078 -0.000000246 -0.000001454 7 7 -0.000000073 0.000000363 0.000003800 8 7 -0.000000126 -0.000001140 0.000005051 9 7 -0.000000324 0.000002768 -0.000000091 10 6 -0.000000087 0.000000004 0.000000112 11 6 0.000000133 -0.000000429 -0.000001641 12 6 0.000000055 -0.000001410 0.000001311 13 6 -0.000000065 0.000000360 -0.000000022 14 6 0.000000069 0.000001012 -0.000002821 15 6 0.000000215 -0.000000960 -0.000001532 16 6 0.000000145 -0.000000871 -0.000000295 17 6 -0.000000192 0.000001895 0.000000349 18 6 0.000000153 -0.000001224 -0.000001365 19 6 0.000000091 -0.000000620 -0.000000292 20 6 -0.000000254 0.000002248 0.000000228 21 6 -0.000000019 -0.000002115 0.000003539 22 6 0.000000368 -0.000002629 -0.000001534 23 6 -0.000000091 0.000000964 -0.000000113 24 6 0.000000173 -0.000000320 -0.000001122 25 6 -0.000000412 -0.000000150 0.000004730 26 6 0.000000287 -0.000001130 -0.000001373 27 6 -0.000000125 0.000001326 -0.000000654 28 6 0.000000090 -0.000000378 -0.000001143 29 6 -0.000000171 0.000002158 -0.000000316 30 6 -0.000000115 0.000001286 -0.000000601 31 6 -0.000000205 0.000002074 -0.000000338 32 1 0.000000304 -0.000001412 -0.000002080 33 1 0.000000059 -0.000001413 0.000001533 34 1 0.000000256 -0.000002562 0.000000841 35 1 -0.000000081 0.000001996 -0.000002383 36 1 0.000000025 0.000001493 -0.000002860 37 1 0.000000173 0.000000664 -0.000004039 38 1 -0.000000280 0.000001521 0.000001763 39 1 -0.000000369 0.000002880 0.000000530 40 1 0.000000206 -0.000001608 -0.000000564 41 1 -0.000000422 0.000003452 0.000000417 42 1 0.000000167 -0.000003097 0.000003015 43 1 0.000000505 -0.000003711 -0.000001725 44 1 -0.000000484 0.000001039 0.000005853 45 1 0.000000385 -0.000002385 -0.000001878 46 1 -0.000000214 0.000001963 -0.000000380 47 1 0.000000193 -0.000000994 -0.000001368 48 1 -0.000000395 0.000003384 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005853 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000049 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= -3.27D-11 DEPred=-2.42D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00248 0.00357 0.00514 0.00576 Eigenvalues --- 0.00900 0.00984 0.01244 0.01442 0.01506 Eigenvalues --- 0.01568 0.01817 0.01933 0.02087 0.02108 Eigenvalues --- 0.02147 0.02155 0.02181 0.02188 0.02193 Eigenvalues --- 0.02198 0.02210 0.02212 0.02219 0.02237 Eigenvalues --- 0.02255 0.02273 0.02281 0.02297 0.02461 Eigenvalues --- 0.02485 0.02514 0.02569 0.02796 0.04013 Eigenvalues --- 0.04871 0.05161 0.05214 0.05596 0.05643 Eigenvalues --- 0.05720 0.05782 0.06215 0.06670 0.06990 Eigenvalues --- 0.07783 0.08194 0.08390 0.09258 0.12459 Eigenvalues --- 0.14605 0.14789 0.15896 0.15956 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16035 0.16092 0.16140 0.16416 0.17228 Eigenvalues --- 0.17537 0.19199 0.20401 0.21446 0.22003 Eigenvalues --- 0.22485 0.22749 0.23479 0.23977 0.24076 Eigenvalues --- 0.24253 0.24566 0.24896 0.24994 0.25149 Eigenvalues --- 0.25245 0.25586 0.25968 0.26568 0.27626 Eigenvalues --- 0.28183 0.28919 0.29505 0.30741 0.31497 Eigenvalues --- 0.32717 0.32983 0.33944 0.34153 0.34475 Eigenvalues --- 0.34564 0.34577 0.34623 0.34921 0.35139 Eigenvalues --- 0.35460 0.35482 0.35520 0.35571 0.35629 Eigenvalues --- 0.35693 0.35719 0.35919 0.36130 0.36287 Eigenvalues --- 0.37028 0.39760 0.40332 0.42005 0.42624 Eigenvalues --- 0.42977 0.43374 0.44408 0.45939 0.46223 Eigenvalues --- 0.46741 0.46931 0.47330 0.47519 0.47634 Eigenvalues --- 0.48048 0.49520 0.49589 0.50420 0.52425 Eigenvalues --- 0.53011 0.53480 0.54722 0.56825 0.60849 Eigenvalues --- 0.64521 0.66270 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.50265256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55284 0.44716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 -0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 -0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 -0.00000 0.00001 0.00001 0.00630 D2 -3.13651 -0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00001 -0.00001 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00001 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96475 0.00000 -0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 -0.00000 -0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 0.00000 -0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 0.00000 0.00000 -0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00001 0.00001 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00001 -0.00001 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92122 0.00000 0.00000 -0.00001 -0.00001 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00001 -0.00001 1.23033 D32 -3.00301 0.00000 0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98725 0.00000 0.00000 -0.00001 -0.00001 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21415 0.00000 0.00000 -0.00001 -0.00001 1.21415 D36 1.17269 0.00000 0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 -0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03994 0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 -0.00001 -0.00000 1.18535 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05573 0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28074 0.00000 0.00000 -0.00001 -0.00001 -1.28075 D65 -2.25825 0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88200 0.00000 0.00000 -0.00001 -0.00001 0.88199 D67 -0.17273 0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96751 0.00000 0.00000 -0.00001 -0.00001 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00001 0.00001 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13865 -0.00000 -0.00000 0.00001 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95472 0.00000 0.00000 0.00001 0.00001 -2.95471 D90 0.18703 0.00000 0.00000 0.00000 0.00001 0.18703 D91 0.19561 0.00000 0.00000 0.00001 0.00001 0.19562 D92 -2.94583 0.00000 0.00000 0.00001 0.00001 -2.94582 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D100 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 0.00000 0.00000 -0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 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 0.000013 0.000004 NO Predicted change in Energy=-1.676100D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558273 2.612194 2 9 0 -3.552798 -0.913474 1.744693 3 9 0 -6.942271 -0.983781 -1.480283 4 8 0 -0.784726 0.299798 -1.228685 5 7 0 -2.195085 2.003855 0.780036 6 7 0 1.567061 -1.040564 0.239580 7 7 0 -1.987673 2.740475 -0.330793 8 7 0 -3.818708 3.468486 0.763982 9 7 0 8.690405 0.793392 -1.725984 10 6 0 -1.505635 -0.182738 -0.121260 11 6 0 -0.868713 -1.542327 0.286353 12 6 0 -1.380653 0.832188 1.040502 13 6 0 -2.976780 -0.398525 -0.489473 14 6 0 -0.781416 -2.492657 -0.910477 15 6 0 0.496270 -1.355253 0.897795 16 6 0 -3.934130 -0.758530 0.456866 17 6 0 -3.422974 -0.244142 -1.802620 18 6 0 2.665675 -0.935740 1.068866 19 6 0 -5.270529 -0.961038 0.160297 20 6 0 -4.755761 -0.438710 -2.154004 21 6 0 -3.296031 2.440595 1.410779 22 6 0 2.411265 -1.178438 2.391192 23 6 0 -5.654889 -0.793806 -1.161580 24 6 0 3.970061 -0.574373 0.482550 25 6 0 -2.984945 3.607711 -0.295447 26 6 0 5.154756 -0.667902 1.224743 27 6 0 4.028576 -0.127861 -0.843744 28 6 0 6.371130 -0.314987 0.662384 29 6 0 5.240758 0.226040 -1.417016 30 6 0 6.415554 0.134387 -0.662840 31 6 0 7.675686 0.499457 -1.251998 32 1 0 -1.522904 -1.974267 1.051116 33 1 0 -0.335063 1.139782 1.120132 34 1 0 -1.708664 0.407016 1.988988 35 1 0 -0.118684 -2.072793 -1.667805 36 1 0 -1.769877 -2.649081 -1.348398 37 1 0 -0.384397 -3.458553 -0.591155 38 1 0 -1.020718 1.236765 -1.346072 39 1 0 -2.697588 0.027146 -2.560606 40 1 0 -5.980163 -1.235954 0.930337 41 1 0 -5.099533 -0.319848 -3.174291 42 1 0 -3.663228 1.988299 2.321569 43 1 0 3.089881 -1.147482 3.230600 44 1 0 -3.107213 4.364428 -1.056868 45 1 0 5.132898 -1.030760 2.246627 46 1 0 3.110551 -0.060582 -1.415541 47 1 0 7.286372 -0.390465 1.238546 48 1 0 5.283781 0.573898 -2.443011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439073 0.000000 3 F 8.734444 4.679096 0.000000 4 O 4.535236 4.239720 6.294938 0.000000 5 N 4.973411 3.359280 6.047379 2.987956 0.000000 6 N 2.561358 5.338021 8.681583 3.079492 4.869736 7 N 5.886415 4.484261 6.303923 2.865343 1.348914 8 N 7.041426 4.498230 5.883541 4.818335 2.186676 9 N 9.346538 12.839587 15.735288 9.501002 11.235624 10 C 3.803131 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118737 6.349889 2.386591 3.818166 12 C 3.568694 2.874271 6.370534 2.405780 1.450499 13 C 4.987399 2.363994 4.129086 2.416442 2.827390 14 C 3.954201 4.150217 6.368479 2.810529 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305911 16 C 5.220260 1.352006 3.584996 3.725572 3.280166 17 C 6.217196 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325570 5.687849 19 C 6.530498 2.337343 2.342379 4.862244 4.316599 20 C 7.369727 4.107598 2.351984 4.143758 4.596931 21 C 5.816040 3.380416 5.777513 4.225687 1.341887 22 C 1.715825 6.004849 10.124962 5.050054 5.825914 23 C 7.475466 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635535 11.095013 5.128401 6.689154 25 C 7.007962 4.992569 6.176250 4.080954 2.086359 26 C 4.700654 8.726520 12.399799 6.498707 7.833021 27 C 4.972037 8.049498 11.022580 4.847570 6.776048 28 C 6.075741 10.000696 13.501295 7.427003 8.875298 29 C 6.289773 9.413900 12.243115 6.028877 7.954836 30 C 6.757160 10.308359 13.429446 7.224373 8.928601 31 C 8.191116 11.707065 14.694787 8.462799 10.189430 32 H 2.790743 2.393073 6.062886 3.303600 4.043609 33 H 3.269390 3.867784 7.411267 2.534701 2.078935 34 H 3.210749 2.281272 6.431236 3.349414 2.061084 35 H 4.397997 4.978182 6.912485 2.503123 5.188682 36 H 4.820725 3.969678 5.435465 3.111389 5.134281 37 H 3.894282 4.687470 7.065462 3.833003 5.915797 38 H 5.159943 4.537376 6.325633 0.973334 2.547136 39 H 6.416829 4.489070 4.495154 2.346784 3.914048 40 H 6.947199 2.580557 2.607744 5.832022 4.984553 41 H 8.322582 5.190490 2.589624 4.773564 5.428823 42 H 5.671224 2.960620 5.834334 4.872485 2.128852 43 H 2.452291 6.810863 11.084372 6.082139 6.623221 44 H 7.964866 5.991956 6.594717 4.684515 3.127058 45 H 4.426999 8.700977 12.637317 6.990454 8.065923 46 H 4.901565 7.423929 10.095332 3.916372 6.101822 47 H 6.777902 10.863578 14.498219 8.467958 9.789843 48 H 7.115632 9.891120 12.362426 6.194876 8.268388 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613729 10.943447 13.032036 0.000000 10 C 3.210535 2.970090 4.411960 10.367603 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582972 2.427032 3.601478 10.444192 1.547703 13 C 4.646528 3.294971 4.151357 11.792914 1.531801 14 C 2.991078 5.401552 6.896679 10.058755 2.546190 15 C 1.295712 4.945138 6.473438 8.868187 2.533947 16 C 5.512700 4.080703 4.239730 12.905509 2.561904 17 C 5.450258 3.624127 4.530746 12.157972 2.550868 18 C 1.380455 6.093213 7.844576 6.862832 4.402640 19 C 6.838512 4.971872 4.700309 14.196611 3.854796 20 C 6.787455 4.592779 4.965772 13.509280 3.841990 21 C 6.094247 2.198818 1.322156 12.499088 3.526264 22 C 2.315410 6.489818 7.940672 7.763173 4.758775 23 C 7.360754 5.160409 5.024589 14.443864 4.321109 24 C 2.459833 6.866173 8.780024 5.387954 5.522790 25 C 6.527900 1.322082 1.355335 12.094653 4.072616 26 C 3.739115 8.065421 9.891666 4.831457 6.812336 27 C 2.840013 6.684738 8.780567 4.833188 5.581441 28 C 4.876916 8.954990 10.870041 3.508823 7.916756 29 C 4.224293 7.729973 9.866313 3.509617 6.881853 30 C 5.069789 8.804327 10.857815 2.596056 7.946013 31 C 6.473930 9.962494 12.041611 1.157893 9.275808 32 H 3.328404 4.935025 5.914112 10.940014 2.141108 33 H 3.024460 2.720023 4.205412 9.469922 2.158785 34 H 3.985761 3.302160 3.914782 11.049477 2.200495 35 H 2.746880 5.333691 7.092921 9.263825 2.808512 36 H 4.030404 5.489104 6.788555 11.018652 2.767406 37 H 3.216361 6.408294 7.849507 10.085579 3.494130 38 H 3.794354 2.055951 4.154715 9.728660 1.936568 39 H 5.212320 3.583043 4.914531 11.444217 2.723089 40 H 7.581287 5.774289 5.179896 15.046589 4.715562 41 H 7.524455 5.209100 5.612663 13.910402 4.717616 42 H 6.392543 3.226186 2.154345 13.054606 3.916123 43 H 3.358067 7.319924 8.667177 7.726616 5.769269 44 H 7.262476 2.101851 2.150449 12.344383 4.910919 45 H 4.091886 8.459778 10.127818 5.636046 7.099025 46 H 2.466203 5.917304 8.075845 5.653354 4.795755 47 H 5.842181 9.913300 11.766032 3.487300 8.898967 48 H 4.859711 7.875885 10.075651 3.488178 7.215206 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849212 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441821 4.372820 2.449471 4.862567 5.827116 20 C 4.720429 4.817822 2.436607 4.643326 6.143074 21 C 4.797903 2.528390 3.431251 6.004040 5.390098 22 C 3.914207 4.499513 6.159344 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167194 6.510991 24 C 4.938538 5.560563 7.016719 5.310072 3.584610 25 C 5.598198 3.473046 4.010940 6.515236 6.178487 26 C 6.158520 6.707890 8.314624 6.567117 4.720259 27 C 5.221232 5.807911 7.019528 5.360292 4.125122 28 C 7.352760 7.845325 9.418980 7.640357 5.970892 29 C 6.584392 7.088715 8.293271 6.626800 5.510808 30 C 7.534778 8.010564 9.409038 7.665446 6.300202 31 C 8.918641 9.347916 10.717409 8.977302 7.720464 32 H 1.095172 2.810078 2.640101 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185358 2.639270 34 H 2.721107 1.089949 2.898238 4.204140 3.026224 35 H 2.159321 4.167301 3.515729 1.090433 2.734105 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723310 38 H 3.226649 2.447237 2.689631 3.762393 3.748966 39 H 3.730041 3.917957 2.132777 3.569881 4.906352 40 H 5.160960 5.044288 3.425997 5.656401 6.477613 41 H 5.600924 5.737747 3.423524 5.337798 6.997639 42 H 4.941329 2.861446 3.751013 6.231367 5.523395 43 H 4.949238 5.357359 7.155715 5.826230 3.494563 44 H 6.457931 4.456084 4.798403 7.242263 7.037083 45 H 6.334328 6.881254 8.582124 6.861746 4.839728 46 H 4.574555 5.196162 6.166637 4.617086 3.723193 47 H 8.290891 8.755080 10.407613 8.609687 6.866762 48 H 7.055566 7.524377 8.543933 6.966996 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767228 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398753 4.189255 6.859918 4.127160 4.809250 22 C 6.646952 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386318 8.615499 1.386744 1.385435 24 C 7.906377 7.745193 1.475051 9.254289 9.116457 25 C 4.531113 4.159352 7.377927 5.128846 4.792029 26 C 9.121716 9.106149 2.508298 10.483585 10.473147 27 C 8.092837 7.513891 2.483595 9.390188 8.886956 28 C 10.316848 10.099789 3.779016 11.670377 11.478460 29 C 9.415911 8.685045 3.763030 10.695056 10.045667 30 C 10.448302 9.911559 4.266799 11.766140 11.284959 31 C 11.802142 11.137161 5.704946 13.104660 12.499386 32 H 2.764989 3.840236 4.315443 3.983075 4.804383 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942549 4.211788 4.667382 4.231142 5.211951 35 H 4.560607 3.778951 4.066315 5.578482 4.940556 36 H 3.393692 2.953435 5.334119 4.168958 3.801347 37 H 4.581383 4.586179 4.292225 5.538642 5.538120 38 H 3.964815 2.858733 4.913369 5.016012 4.172591 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.331002 4.695790 7.083380 3.994133 5.207183 43 H 7.561853 8.280495 2.213115 8.908310 9.542034 44 H 5.405541 4.679184 8.120145 5.875543 5.195339 45 H 9.245991 9.498321 2.735569 10.610793 10.839818 46 H 7.322607 6.547555 2.671347 8.575348 7.909942 47 H 11.253718 11.133741 4.655852 12.616019 12.510983 48 H 9.754719 8.768516 4.633224 10.978466 10.094618 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758424 8.822300 0.000000 24 C 7.921347 2.537254 9.766831 0.000000 25 C 2.090488 7.697034 5.220359 8.152743 0.000000 26 C 9.006285 3.024566 11.070629 1.401107 9.319152 27 C 8.082679 3.766194 9.711539 1.400661 7.965212 28 C 10.080046 4.406230 12.172972 2.421726 10.190248 29 C 9.261611 4.947832 10.946253 2.421504 8.964140 30 C 10.194772 5.204321 12.116348 2.791899 10.028377 31 C 11.455870 6.618330 13.393466 4.230062 11.145640 32 H 4.771200 4.231646 4.833510 5.696985 5.925308 33 H 3.247141 3.812093 6.102912 4.677492 3.887984 34 H 2.643767 4.432747 5.190448 5.956543 4.134246 35 H 6.320117 4.865796 5.704527 4.856658 6.508989 36 H 5.987236 5.799075 4.309323 6.372101 6.460073 37 H 6.876431 4.680710 5.933325 5.332227 7.535409 38 H 3.771801 5.619507 5.062885 5.615332 3.253212 39 H 4.685591 7.216240 3.372961 7.353922 4.246641 40 H 4.577379 8.517833 2.162733 9.982242 5.825373 41 H 5.647613 9.387431 2.141042 9.782372 5.308949 42 H 1.081177 6.850732 4.882535 8.259321 3.151402 43 H 7.547577 1.079854 9.792208 2.941930 8.482239 44 H 3.134655 8.547869 5.754042 8.766377 1.080431 45 H 9.154004 2.729468 11.315847 2.161584 9.689011 46 H 7.435608 4.028626 8.799719 2.146040 7.201810 47 H 10.955904 5.071111 13.168126 3.406358 11.128275 48 H 9.589027 5.889953 11.098072 3.406361 9.065754 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149686 8.075896 7.528622 8.390661 33 H 5.780724 4.950259 6.877420 6.193692 7.054122 34 H 6.988996 6.420777 8.219747 7.741323 8.550406 35 H 6.176546 4.654203 7.115993 5.837050 6.969783 36 H 7.648311 6.342971 8.704437 7.577601 8.672887 37 H 6.462773 5.534586 7.555827 6.775001 7.691144 38 H 6.955093 5.254513 7.815449 6.342923 7.548522 39 H 8.744785 6.943552 9.630491 8.022761 9.309263 40 H 11.153286 10.224974 12.388480 11.556668 12.572584 41 H 11.163471 9.422880 12.095297 10.502744 11.794530 42 H 9.274442 8.582609 10.428153 9.816493 10.673591 43 H 2.918419 4.303609 4.249163 5.302186 5.278463 44 H 9.939327 8.434782 10.709423 9.324407 10.427444 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379087 3.333622 0.000000 34 H 9.928673 2.566051 1.782873 0.000000 35 H 8.218368 3.061711 4.259114 4.695702 0.000000 36 H 9.956969 2.504803 4.744240 4.525662 1.777798 37 H 9.003749 2.489248 4.906692 4.832540 1.774855 38 H 8.728110 4.038494 2.561580 3.504908 3.445337 39 H 10.466152 4.293027 4.513017 4.671304 3.443484 40 H 13.937591 4.519608 6.127586 4.697425 6.465878 41 H 12.944987 5.777841 6.578204 6.219789 5.491008 42 H 11.981569 4.679420 3.638697 2.536018 6.706068 43 H 6.620853 5.168318 4.627730 5.194622 5.928361 44 H 11.456307 6.865325 4.777288 5.185970 7.123367 45 H 4.587778 6.827822 5.989895 6.995753 6.632324 46 H 4.602265 5.587083 4.443284 5.918978 3.813213 47 H 2.673263 8.952480 7.774442 9.061447 8.130926 48 H 2.673062 8.064306 6.677396 8.280384 6.065686 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957403 4.798001 0.000000 39 H 3.080955 4.623817 2.397950 0.000000 40 H 4.991600 6.210272 5.991033 4.955543 0.000000 41 H 4.454864 6.225477 4.733092 2.503269 4.296828 42 H 6.209567 6.993060 4.582494 5.349225 4.207080 43 H 6.843922 5.658398 6.597544 8.271192 9.357603 44 H 7.145821 8.296363 3.770859 4.608799 6.600538 45 H 7.949306 6.662412 7.477710 9.249063 11.192625 46 H 5.524800 4.943732 4.330741 5.920587 9.461804 47 H 9.685519 8.461777 8.850755 10.690529 13.297022 48 H 7.831977 7.198491 6.433458 8.000939 11.896701 41 42 43 44 45 41 H 0.000000 42 H 6.131475 0.000000 43 H 10.429483 7.500929 0.000000 44 H 5.513190 4.167610 9.336354 0.000000 45 H 11.601482 9.300117 2.270627 10.388482 0.000000 46 H 8.400351 8.002999 4.771626 7.640023 4.294485 47 H 13.148717 11.257229 4.706580 11.657810 2.462449 48 H 10.447333 10.234780 6.321883 9.311192 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893671 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985313497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000316 -0.000002697 -0.000001896 2 9 0.000000268 -0.000002382 -0.000000473 3 9 -0.000000174 0.000001243 -0.000000132 4 8 -0.000000225 0.000001255 0.000000529 5 7 0.000000045 -0.000000955 0.000003024 6 7 0.000000049 -0.000000048 -0.000001292 7 7 -0.000000566 -0.000000210 0.000003350 8 7 -0.000000413 -0.000001452 0.000004631 9 7 -0.000000337 0.000002777 -0.000000074 10 6 0.000000080 -0.000000090 0.000000200 11 6 0.000000141 -0.000000394 -0.000001669 12 6 0.000000073 -0.000001402 0.000001342 13 6 -0.000000088 0.000000338 -0.000000093 14 6 0.000000029 0.000001036 -0.000002845 15 6 0.000000350 -0.000001425 -0.000001637 16 6 0.000000131 -0.000000910 -0.000000183 17 6 -0.000000210 0.000001908 0.000000296 18 6 0.000000097 -0.000000869 -0.000001366 19 6 0.000000018 -0.000000602 -0.000000392 20 6 -0.000000305 0.000002219 0.000000218 21 6 0.000000167 -0.000001956 0.000003516 22 6 0.000000556 -0.000003187 -0.000001663 23 6 -0.000000006 0.000001007 -0.000000048 24 6 0.000000127 -0.000000292 -0.000001115 25 6 0.000000018 0.000000550 0.000005402 26 6 0.000000297 -0.000001121 -0.000001409 27 6 -0.000000112 0.000001349 -0.000000706 28 6 0.000000029 -0.000000305 -0.000001171 29 6 -0.000000127 0.000002055 -0.000000252 30 6 -0.000000041 0.000001329 -0.000000658 31 6 -0.000000298 0.000002034 -0.000000315 32 1 0.000000297 -0.000001442 -0.000002096 33 1 0.000000064 -0.000001387 0.000001568 34 1 0.000000227 -0.000002564 0.000000840 35 1 -0.000000062 0.000002011 -0.000002410 36 1 0.000000016 0.000001482 -0.000002872 37 1 0.000000187 0.000000689 -0.000004065 38 1 -0.000000268 0.000001572 0.000001780 39 1 -0.000000338 0.000002870 0.000000515 40 1 0.000000233 -0.000001604 -0.000000546 41 1 -0.000000410 0.000003453 0.000000423 42 1 0.000000147 -0.000003091 0.000003052 43 1 0.000000564 -0.000003755 -0.000001719 44 1 -0.000000509 0.000001014 0.000005862 45 1 0.000000366 -0.000002369 -0.000001812 46 1 -0.000000180 0.000001923 -0.000000388 47 1 0.000000187 -0.000000959 -0.000001326 48 1 -0.000000410 0.000003356 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000079 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 Trust test= 0.00D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00111 0.00260 0.00386 0.00517 0.00586 Eigenvalues --- 0.00885 0.00926 0.01256 0.01474 0.01504 Eigenvalues --- 0.01585 0.01813 0.01936 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02191 0.02192 Eigenvalues --- 0.02200 0.02211 0.02215 0.02236 0.02251 Eigenvalues --- 0.02257 0.02273 0.02281 0.02300 0.02463 Eigenvalues --- 0.02499 0.02532 0.02572 0.02807 0.04023 Eigenvalues --- 0.04873 0.05160 0.05243 0.05610 0.05643 Eigenvalues --- 0.05725 0.05801 0.06296 0.06704 0.06952 Eigenvalues --- 0.07796 0.08212 0.08402 0.09260 0.12459 Eigenvalues --- 0.14610 0.14883 0.15907 0.15963 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16008 Eigenvalues --- 0.16030 0.16095 0.16139 0.16423 0.17239 Eigenvalues --- 0.17707 0.19464 0.20398 0.21323 0.22005 Eigenvalues --- 0.22479 0.22756 0.23480 0.23987 0.24101 Eigenvalues --- 0.24380 0.24569 0.24900 0.24997 0.25144 Eigenvalues --- 0.25267 0.25636 0.25964 0.26607 0.27632 Eigenvalues --- 0.28217 0.28964 0.29507 0.30693 0.31511 Eigenvalues --- 0.32766 0.33218 0.33935 0.34217 0.34518 Eigenvalues --- 0.34566 0.34581 0.34633 0.34924 0.35156 Eigenvalues --- 0.35461 0.35483 0.35513 0.35576 0.35633 Eigenvalues --- 0.35697 0.35725 0.35926 0.36136 0.36299 Eigenvalues --- 0.37049 0.39720 0.40479 0.42005 0.42617 Eigenvalues --- 0.42975 0.43351 0.44458 0.45950 0.46264 Eigenvalues --- 0.46734 0.46902 0.47301 0.47508 0.47638 Eigenvalues --- 0.48063 0.49594 0.49785 0.50435 0.52477 Eigenvalues --- 0.53060 0.53461 0.54756 0.56827 0.60874 Eigenvalues --- 0.64485 0.66276 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.45832820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59851 0.40149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00001 0.00629 D2 -3.13651 -0.00000 -0.00000 0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00001 0.00001 -0.00634 D4 3.12619 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 -0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 -0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00001 -0.00435 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00001 -0.00734 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92122 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23035 D32 -3.00302 0.00000 0.00000 0.00001 0.00001 -3.00300 D33 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83567 D35 1.21415 0.00000 0.00000 0.00001 0.00001 1.21416 D36 1.17269 0.00000 0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 -0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 -0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 -0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 -0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03994 D49 0.10377 -0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00001 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00001 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02958 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86220 -0.00000 0.00000 0.00001 0.00001 1.86221 D64 -1.28075 0.00000 0.00000 0.00001 0.00001 -1.28074 D65 -2.25825 -0.00000 0.00000 0.00001 0.00001 -2.25824 D66 0.88199 0.00000 0.00000 0.00001 0.00001 0.88200 D67 -0.17273 -0.00000 0.00000 0.00001 0.00001 -0.17273 D68 2.96750 0.00000 0.00000 0.00001 0.00001 2.96752 D69 0.00807 0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00001 -0.00001 0.00548 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00001 -0.00001 3.13865 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95471 -0.00000 -0.00000 0.00000 -0.00000 -2.95471 D90 0.18703 -0.00000 -0.00000 0.00000 0.00000 0.18703 D91 0.19562 -0.00000 -0.00000 0.00000 -0.00000 0.19562 D92 -2.94582 -0.00000 -0.00000 0.00000 -0.00000 -2.94582 D93 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00165 -0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02210 0.00000 -0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.979818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752662 -1.558306 2.612184 2 9 0 -3.552788 -0.913450 1.744705 3 9 0 -6.942290 -0.983754 -1.480241 4 8 0 -0.784731 0.299770 -1.228708 5 7 0 -2.195056 2.003852 0.780016 6 7 0 1.567055 -1.040577 0.239575 7 7 0 -1.987651 2.740462 -0.330821 8 7 0 -3.818668 3.468495 0.763969 9 7 0 8.690391 0.793459 -1.725950 10 6 0 -1.505634 -0.182753 -0.121273 11 6 0 -0.868718 -1.542344 0.286341 12 6 0 -1.380631 0.832179 1.040481 13 6 0 -2.976784 -0.398531 -0.489471 14 6 0 -0.781423 -2.492675 -0.910489 15 6 0 0.496264 -1.355276 0.897786 16 6 0 -3.934129 -0.758516 0.456879 17 6 0 -3.422987 -0.244156 -1.802616 18 6 0 2.665668 -0.935756 1.068864 19 6 0 -5.270533 -0.961012 0.160324 20 6 0 -4.755779 -0.438714 -2.153987 21 6 0 -3.295993 2.440605 1.410767 22 6 0 2.411258 -1.178472 2.391186 23 6 0 -5.654903 -0.793790 -1.161552 24 6 0 3.970053 -0.574376 0.482553 25 6 0 -2.984913 3.607709 -0.295467 26 6 0 5.154747 -0.667905 1.224747 27 6 0 4.028567 -0.127847 -0.843735 28 6 0 6.371119 -0.314973 0.662396 29 6 0 5.240748 0.226071 -1.416999 30 6 0 6.415543 0.134419 -0.662822 31 6 0 7.675673 0.499508 -1.251971 32 1 0 -1.522912 -1.974282 1.051104 33 1 0 -0.335038 1.139766 1.120098 34 1 0 -1.708636 0.407017 1.988973 35 1 0 -0.118687 -2.072814 -1.667814 36 1 0 -1.769884 -2.649091 -1.348412 37 1 0 -0.384412 -3.458573 -0.591166 38 1 0 -1.020715 1.236738 -1.346098 39 1 0 -2.697604 0.027116 -2.560611 40 1 0 -5.980164 -1.235912 0.930373 41 1 0 -5.099559 -0.319860 -3.174272 42 1 0 -3.663184 1.988317 2.321563 43 1 0 3.089874 -1.147524 3.230595 44 1 0 -3.107183 4.364422 -1.056891 45 1 0 5.132889 -1.030776 2.246627 46 1 0 3.110544 -0.060567 -1.415534 47 1 0 7.286361 -0.390451 1.238560 48 1 0 5.283771 0.573943 -2.442989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439060 0.000000 3 F 8.734433 4.679096 0.000000 4 O 4.535248 4.239720 6.294937 0.000000 5 N 4.973414 3.359273 6.047378 2.987957 0.000000 6 N 2.561357 5.338011 8.681586 3.079494 4.869713 7 N 5.886424 4.484254 6.303919 2.865344 1.348914 8 N 7.041426 4.498220 5.883537 4.818336 2.186676 9 N 9.346537 12.839564 15.735296 9.500995 11.235563 10 C 3.803134 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118744 6.349891 2.386590 3.818167 12 C 3.568698 2.874268 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827391 14 C 3.954198 4.150237 6.368496 2.810520 5.007487 15 C 1.745314 4.160205 7.818256 2.983639 4.305905 16 C 5.220250 1.352006 3.584996 3.725572 3.280163 17 C 6.217193 3.612242 3.610599 2.754200 3.637492 18 C 2.535547 6.255113 9.940477 4.325576 5.687826 19 C 6.530486 2.337343 2.342379 4.862243 4.316595 20 C 7.369721 4.107598 2.351984 4.143757 4.596934 21 C 5.816037 3.380406 5.777511 4.225688 1.341887 22 C 1.715825 6.004833 10.124955 5.050068 5.825907 23 C 7.475456 3.588807 1.339781 4.991889 4.854588 24 C 3.981840 7.635517 11.095015 5.128403 6.689119 25 C 7.007968 4.992561 6.176249 4.080957 2.086359 26 C 4.700654 8.726500 12.399799 6.498710 7.832987 27 C 4.972036 8.049480 11.022587 4.847566 6.776002 28 C 6.075740 10.000675 13.501297 7.427003 8.875255 29 C 6.289773 9.413881 12.243124 6.028871 7.954783 30 C 6.757160 10.308338 13.429452 7.224370 8.928549 31 C 8.191116 11.707042 14.694795 8.462793 10.189373 32 H 2.790742 2.393082 6.062880 3.303599 4.043615 33 H 3.269403 3.867783 7.411267 2.534701 2.078935 34 H 3.210743 2.281270 6.431238 3.349415 2.061084 35 H 4.397994 4.978198 6.912510 2.503115 5.188679 36 H 4.820723 3.969706 5.435486 3.111373 5.134283 37 H 3.894278 4.687489 7.065476 3.832996 5.915798 38 H 5.159955 4.537374 6.325632 0.973334 2.547136 39 H 6.416830 4.489070 4.495154 2.346783 3.914055 40 H 6.947184 2.580557 2.607744 5.832021 4.984548 41 H 8.322578 5.190490 2.589625 4.773562 5.428827 42 H 5.671216 2.960609 5.834334 4.872485 2.128852 43 H 2.452292 6.810845 11.084363 6.082155 6.623216 44 H 7.964874 5.991948 6.594714 4.684517 3.127058 45 H 4.426998 8.700958 12.637314 6.990460 8.065897 46 H 4.901565 7.423914 10.095342 3.916365 6.101775 47 H 6.777902 10.863556 14.498220 8.467959 9.789802 48 H 7.115632 9.891102 12.362438 6.194866 8.268329 6 7 8 9 10 6 N 0.000000 7 N 5.220875 0.000000 8 N 7.043631 2.254157 0.000000 9 N 7.613730 10.943390 13.031963 0.000000 10 C 3.210528 2.970090 4.411961 10.367588 0.000000 11 C 2.487358 4.469377 5.834282 10.043996 1.555731 12 C 3.582948 2.427032 3.601478 10.444143 1.547703 13 C 4.646526 3.294970 4.151358 11.792908 1.531801 14 C 2.991085 5.401548 6.896681 10.058773 2.546190 15 C 1.295712 4.945137 6.473431 8.868188 2.533947 16 C 5.512695 4.080698 4.239723 12.905498 2.561904 17 C 5.450261 3.624130 4.530751 12.157978 2.550868 18 C 1.380455 6.093199 7.844552 6.862832 4.402635 19 C 6.838510 4.971865 4.700301 14.196605 3.854796 20 C 6.787460 4.592780 4.965776 13.509291 3.841990 21 C 6.094222 2.198818 1.322156 12.499019 3.526264 22 C 2.315410 6.489820 7.940663 7.763172 4.758776 23 C 7.360756 5.160406 5.024586 14.443869 4.321109 24 C 2.459833 6.866146 8.779987 5.387954 5.522781 25 C 6.527882 1.322082 1.355335 12.094586 4.072618 26 C 3.739115 8.065396 9.891628 4.831457 6.812328 27 C 2.840014 6.684696 8.780518 4.833188 5.581429 28 C 4.876916 8.954954 10.869992 3.508823 7.916745 29 C 4.224294 7.729922 9.866254 3.509617 6.881839 30 C 5.069790 8.804281 10.857757 2.596056 7.946000 31 C 6.473931 9.962441 12.041544 1.157893 9.275794 32 H 3.328405 4.935029 5.914116 10.940017 2.141108 33 H 3.024429 2.720023 4.205412 9.469862 2.158785 34 H 3.985734 3.302160 3.914782 11.049423 2.200495 35 H 2.746885 5.333686 7.092922 9.263841 2.808512 36 H 4.030408 5.489098 6.788559 11.018668 2.767404 37 H 3.216374 6.408291 7.849509 10.085611 3.494129 38 H 3.794348 2.055952 4.154716 9.728636 1.936569 39 H 5.212325 3.583050 4.914541 11.444229 2.723088 40 H 7.581284 5.774281 5.179884 15.046580 4.715562 41 H 7.524462 5.209103 5.612669 13.910421 4.717616 42 H 6.392517 3.226186 2.154345 13.054534 3.916123 43 H 3.358067 7.319930 8.667169 7.726613 5.769271 44 H 7.262461 2.101851 2.150449 12.344316 4.910921 45 H 4.091885 8.459761 10.127788 5.636047 7.099020 46 H 2.466204 5.917259 8.075797 5.653354 4.795741 47 H 5.842182 9.913267 11.765983 3.487301 8.898958 48 H 4.859713 7.875826 10.075586 3.488178 7.215191 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063055 0.000000 15 C 1.507327 2.885838 3.860299 2.489180 0.000000 16 C 3.168630 3.064515 1.393441 3.849228 4.492094 17 C 3.545888 3.662365 1.395449 3.581841 4.887462 18 C 3.670446 4.415760 5.878289 4.268989 2.216207 19 C 4.441825 4.372819 2.449470 4.862586 5.827113 20 C 4.720429 4.817823 2.436606 4.643334 6.143074 21 C 4.797903 2.528389 3.431252 6.004043 5.390090 22 C 3.914207 4.499506 6.159342 4.777175 2.434893 23 C 5.056114 5.075640 2.789309 5.167209 6.510990 24 C 4.938539 5.560531 7.016715 5.310081 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178485 26 C 6.158521 6.707859 8.314620 6.567125 4.720259 27 C 5.221233 5.807869 7.019524 5.360306 4.125123 28 C 7.352761 7.845288 9.418974 7.640368 5.970893 29 C 6.584394 7.088670 8.293267 6.626816 5.510809 30 C 7.534780 8.010521 9.409033 7.665461 6.300202 31 C 8.918642 9.347869 10.717403 8.977318 7.720465 32 H 1.095172 2.810086 2.640097 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185352 2.639265 34 H 2.721108 1.089949 2.898240 4.204143 3.026211 35 H 2.159321 4.167296 3.515741 1.090433 2.734105 36 H 2.170117 4.239997 2.694329 1.092382 3.443079 37 H 2.162523 4.697370 4.011807 1.092037 2.723312 38 H 3.226649 2.447237 2.689632 3.762385 3.748970 39 H 3.730036 3.917960 2.132776 3.569874 4.906354 40 H 5.160965 5.044286 3.425997 5.656424 6.477610 41 H 5.600922 5.737749 3.423524 5.337802 6.997641 42 H 4.941330 2.861446 3.751014 6.231372 5.523384 43 H 4.949238 5.357354 7.155712 5.826229 3.494563 44 H 6.457932 4.456084 4.798405 7.242263 7.037083 45 H 6.334328 6.881231 8.582119 6.861751 4.839728 46 H 4.574556 5.196120 6.166634 4.617102 3.723194 47 H 8.290892 8.755045 10.407607 8.609697 6.866762 48 H 7.055568 7.524328 8.543928 6.967014 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630479 6.767231 0.000000 19 C 1.383808 2.789345 7.988076 0.000000 20 C 2.755722 1.391995 8.106275 2.427716 0.000000 21 C 3.398748 4.189260 6.859891 4.127155 4.809254 22 C 6.646943 7.245643 1.368274 8.002122 8.518936 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906368 7.745197 1.475051 9.254283 9.116463 25 C 4.531110 4.159360 7.377909 5.128841 4.792036 26 C 9.121705 9.106152 2.508298 10.483577 10.473152 27 C 8.092829 7.513896 2.483595 9.390185 8.886965 28 C 10.316837 10.099793 3.779016 11.670369 11.478467 29 C 9.415902 8.685052 3.763031 10.695053 10.045678 30 C 10.448291 9.911565 4.266800 11.766135 11.284968 31 C 11.802131 11.137167 5.704946 13.104654 12.499396 32 H 2.764989 3.840227 4.315443 3.983073 4.804374 33 H 4.122716 4.471345 3.648925 5.449178 5.723127 34 H 2.942550 4.211790 4.667352 4.231143 5.211954 35 H 4.560625 3.778962 4.066317 5.578505 4.940574 36 H 3.393716 2.953432 5.334122 4.168986 3.801353 37 H 4.581398 4.586178 4.292236 5.538658 5.538123 38 H 3.964814 2.858735 4.913369 5.016011 4.172593 39 H 3.354319 1.083662 6.547129 3.872964 2.149052 40 H 2.153685 3.871946 8.652148 1.082645 3.412905 41 H 3.838738 2.167502 8.870303 3.399977 1.083186 42 H 3.330998 4.695795 7.083349 3.994129 5.207187 43 H 7.561841 8.280498 2.213115 8.908297 9.542034 44 H 5.405537 4.679192 8.120131 5.875538 5.195345 45 H 9.245980 9.498324 2.735569 10.610783 10.839820 46 H 7.322601 6.547561 2.671348 8.575347 7.909953 47 H 11.253705 11.133745 4.655852 12.616010 12.510989 48 H 9.754710 8.768523 4.633225 10.978464 10.094631 21 22 23 24 25 21 C 0.000000 22 C 6.828737 0.000000 23 C 4.758423 8.822294 0.000000 24 C 7.921307 2.537253 9.766831 0.000000 25 C 2.090488 7.697033 5.220359 8.152712 0.000000 26 C 9.006244 3.024564 11.070628 1.401107 9.319120 27 C 8.082629 3.766194 9.711544 1.400661 7.965167 28 C 10.079996 4.406228 12.172973 2.421726 10.190206 29 C 9.261553 4.947832 10.946259 2.421504 8.964085 30 C 10.194714 5.204320 12.116352 2.791899 10.028324 31 C 11.455805 6.618329 13.393470 4.230062 11.145578 32 H 4.771205 4.231646 4.833504 5.696986 5.925313 33 H 3.247141 3.812091 6.102911 4.677451 3.887983 34 H 2.643767 4.432728 5.190450 5.956504 4.134245 35 H 6.320117 4.865794 5.704550 4.856664 6.508989 36 H 5.987243 5.799075 4.309342 6.372108 6.460073 37 H 6.876433 4.680711 5.933337 5.332245 7.535410 38 H 3.771802 5.619518 5.062884 5.615324 3.253215 39 H 4.685599 7.216247 3.372961 7.353930 4.246654 40 H 4.577371 8.517819 2.162733 9.982233 5.825365 41 H 5.647619 9.387434 2.141042 9.782382 5.308959 42 H 1.081177 6.850712 4.882536 8.259277 3.151401 43 H 7.547564 1.079854 9.792201 2.941929 8.482240 44 H 3.134655 8.547871 5.754041 8.766349 1.080431 45 H 9.153971 2.729467 11.315843 2.161584 9.688989 46 H 7.435560 4.028627 8.799726 2.146040 7.201764 47 H 10.955854 5.071109 13.168125 3.406358 11.128234 48 H 9.588963 5.889953 11.098080 3.406361 9.065690 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806460 6.149688 8.075898 7.528625 8.390663 33 H 5.780689 4.950205 6.877376 6.193633 7.054068 34 H 6.988958 6.420734 8.219704 7.741275 8.550358 35 H 6.176551 4.654216 7.116001 5.837065 6.969796 36 H 7.648318 6.342982 8.704447 7.577614 8.672900 37 H 6.462790 5.534611 7.555848 6.775030 7.691172 38 H 6.955088 5.254495 7.815438 6.342902 7.548504 39 H 8.744794 6.943563 9.630501 8.022772 9.309274 40 H 11.153274 10.224968 12.388468 11.556661 12.572575 41 H 11.163480 9.422895 12.095309 10.502761 11.794546 42 H 9.274397 8.582558 10.428098 9.816434 10.673530 43 H 2.918417 4.303609 4.249160 5.302184 5.278461 44 H 9.939300 8.434740 10.709384 9.324354 10.427393 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379029 3.333632 0.000000 34 H 9.928622 2.566063 1.782873 0.000000 35 H 8.218383 3.061711 4.259100 4.695700 0.000000 36 H 9.956984 2.504804 4.744235 4.525671 1.777798 37 H 9.003779 2.489247 4.906688 4.832544 1.774855 38 H 8.728089 4.038494 2.561578 3.504908 3.445329 39 H 10.466164 4.293016 4.513018 4.671306 3.443488 40 H 13.937582 4.519609 6.127584 4.697424 6.465902 41 H 12.945005 5.777830 6.578205 6.219792 5.491024 42 H 11.981502 4.679426 3.638697 2.536018 6.706070 43 H 6.620851 5.168317 4.627733 5.194605 5.928359 44 H 11.456247 6.865328 4.777288 5.185970 7.123366 45 H 4.587778 6.827823 5.989870 6.995720 6.632326 46 H 4.602265 5.587085 4.443227 5.918936 3.813229 47 H 2.673263 8.952482 7.774401 9.061404 8.130934 48 H 2.673062 8.064309 6.677332 8.280334 6.065705 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957389 4.797995 0.000000 39 H 3.080937 4.623808 2.397954 0.000000 40 H 4.991632 6.210293 5.991031 4.955543 0.000000 41 H 4.454864 6.225477 4.733094 2.503269 4.296828 42 H 6.209579 6.993065 4.582495 5.349232 4.207072 43 H 6.843922 5.658398 6.597558 8.271200 9.357586 44 H 7.145819 8.296363 3.770861 4.608813 6.600529 45 H 7.949310 6.662423 7.477710 9.249070 11.192611 46 H 5.524812 4.943758 4.330719 5.920598 9.461801 47 H 9.685528 8.461798 8.850746 10.690539 13.297009 48 H 7.831993 7.198523 6.433430 8.000951 11.896696 41 42 43 44 45 41 H 0.000000 42 H 6.131481 0.000000 43 H 10.429485 7.500909 0.000000 44 H 5.513199 4.167609 9.336359 0.000000 45 H 11.601489 9.300078 2.270625 10.388464 0.000000 46 H 8.400368 8.002950 4.771626 7.639979 4.294486 47 H 13.148729 11.257174 4.706577 11.657772 2.462449 48 H 10.447354 10.234717 6.321882 9.311128 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618308 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2995800563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2277 86. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000540 -0.000003426 -0.000001847 2 9 0.000000341 -0.000002455 -0.000000493 3 9 -0.000000109 0.000001249 -0.000000145 4 8 -0.000000149 0.000001494 0.000000604 5 7 -0.000000187 -0.000001332 0.000002798 6 7 0.000000065 -0.000000270 -0.000001375 7 7 -0.000000136 0.000000526 0.000004026 8 7 0.000000012 -0.000001110 0.000005067 9 7 -0.000000312 0.000002708 -0.000000108 10 6 -0.000000041 0.000000096 0.000000029 11 6 0.000000189 -0.000000469 -0.000001614 12 6 0.000000117 -0.000001397 0.000001307 13 6 -0.000000036 0.000000306 0.000000144 14 6 0.000000083 0.000001022 -0.000002778 15 6 0.000000210 -0.000000828 -0.000001677 16 6 0.000000166 -0.000000824 -0.000000392 17 6 -0.000000267 0.000001924 0.000000267 18 6 0.000000359 -0.000001300 -0.000001383 19 6 0.000000055 -0.000000643 -0.000000362 20 6 -0.000000208 0.000002256 0.000000214 21 6 -0.000000030 -0.000001981 0.000003482 22 6 0.000000264 -0.000002442 -0.000001658 23 6 -0.000000158 0.000000919 0.000000008 24 6 0.000000097 -0.000000309 -0.000001132 25 6 -0.000000509 -0.000000142 0.000004537 26 6 0.000000169 -0.000001088 -0.000001415 27 6 -0.000000109 0.000001302 -0.000000548 28 6 0.000000122 -0.000000325 -0.000001174 29 6 -0.000000247 0.000002105 -0.000000329 30 6 -0.000000127 0.000001249 -0.000000552 31 6 -0.000000145 0.000002130 -0.000000362 32 1 0.000000280 -0.000001396 -0.000002051 33 1 0.000000082 -0.000001444 0.000001562 34 1 0.000000228 -0.000002598 0.000000844 35 1 -0.000000085 0.000001995 -0.000002385 36 1 -0.000000000 0.000001489 -0.000002879 37 1 0.000000168 0.000000648 -0.000004041 38 1 -0.000000306 0.000001518 0.000001765 39 1 -0.000000376 0.000002916 0.000000524 40 1 0.000000228 -0.000001625 -0.000000582 41 1 -0.000000424 0.000003457 0.000000422 42 1 0.000000156 -0.000003165 0.000003012 43 1 0.000000519 -0.000003709 -0.000001703 44 1 -0.000000487 0.000001056 0.000005873 45 1 0.000000384 -0.000002370 -0.000001835 46 1 -0.000000211 0.000001927 -0.000000388 47 1 0.000000195 -0.000000979 -0.000001362 48 1 -0.000000374 0.000003339 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001606 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 0.000000056 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= -4.55D-11 DEPred=-1.98D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00270 0.00373 0.00507 0.00563 Eigenvalues --- 0.00860 0.00920 0.01255 0.01469 0.01505 Eigenvalues --- 0.01585 0.01812 0.01937 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02183 0.02190 0.02193 Eigenvalues --- 0.02199 0.02210 0.02215 0.02236 0.02251 Eigenvalues --- 0.02258 0.02273 0.02282 0.02302 0.02476 Eigenvalues --- 0.02503 0.02569 0.02629 0.02800 0.04016 Eigenvalues --- 0.04874 0.05154 0.05252 0.05605 0.05642 Eigenvalues --- 0.05724 0.05782 0.06290 0.06702 0.07077 Eigenvalues --- 0.07769 0.08228 0.08395 0.09254 0.12461 Eigenvalues --- 0.14638 0.14899 0.15895 0.15957 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16008 Eigenvalues --- 0.16032 0.16096 0.16122 0.16404 0.17229 Eigenvalues --- 0.17609 0.19418 0.20428 0.21389 0.22013 Eigenvalues --- 0.22483 0.22752 0.23483 0.23971 0.24094 Eigenvalues --- 0.24327 0.24539 0.24896 0.24996 0.25143 Eigenvalues --- 0.25266 0.25712 0.25968 0.26633 0.27615 Eigenvalues --- 0.28201 0.29022 0.29515 0.30660 0.31545 Eigenvalues --- 0.32768 0.33044 0.33980 0.34226 0.34516 Eigenvalues --- 0.34569 0.34583 0.34648 0.34919 0.35157 Eigenvalues --- 0.35459 0.35483 0.35509 0.35573 0.35634 Eigenvalues --- 0.35710 0.35724 0.35922 0.36134 0.36290 Eigenvalues --- 0.37084 0.39767 0.40408 0.42020 0.42607 Eigenvalues --- 0.43005 0.43453 0.44437 0.45950 0.46252 Eigenvalues --- 0.46742 0.46909 0.47296 0.47521 0.47647 Eigenvalues --- 0.48053 0.49602 0.49676 0.50500 0.52481 Eigenvalues --- 0.53060 0.53445 0.54742 0.56844 0.60841 Eigenvalues --- 0.64280 0.66207 1.29863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.31910970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23830748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00001 0.00001 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00001 -0.00001 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00001 -0.00001 1.96474 D14 -2.24208 -0.00000 0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 0.00000 0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00001 -0.00001 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00001 -0.00001 -0.92123 D31 1.23035 -0.00000 0.00000 -0.00001 -0.00001 1.23033 D32 -3.00300 -0.00000 0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98724 -0.00000 0.00000 -0.00001 -0.00001 -2.98725 D34 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21416 -0.00000 0.00000 -0.00001 -0.00001 1.21415 D36 1.17270 -0.00000 0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 -0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 -0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85197 0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 0.00000 -0.00001 -0.00001 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00001 -0.00001 1.18535 D51 -1.95412 -0.00000 0.00000 -0.00001 -0.00001 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00001 -0.00001 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99299 0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 -0.00000 0.00000 -0.00000 -0.00000 3.12278 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86221 -0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28074 -0.00000 0.00000 -0.00001 -0.00001 -1.28075 D65 -2.25824 0.00000 0.00000 -0.00000 -0.00000 -2.25824 D66 0.88200 -0.00000 0.00000 -0.00001 -0.00001 0.88199 D67 -0.17273 -0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96752 -0.00000 0.00000 -0.00001 -0.00001 2.96751 D69 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00548 0.00000 0.00000 0.00001 0.00001 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D88 0.00705 0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95471 -0.00000 0.00000 -0.00003 -0.00003 -2.95475 D90 0.18703 -0.00000 0.00000 -0.00004 -0.00004 0.18700 D91 0.19562 -0.00000 0.00000 -0.00004 -0.00004 0.19558 D92 -2.94582 -0.00000 0.00000 -0.00004 -0.00004 -2.94586 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13307 -0.00000 0.00000 -0.00001 -0.00001 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00001 -0.00001 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.853217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752670 -1.558286 2.612189 2 9 0 -3.552798 -0.913479 1.744691 3 9 0 -6.942272 -0.983772 -1.480285 4 8 0 -0.784725 0.299802 -1.228683 5 7 0 -2.195083 2.003854 0.780043 6 7 0 1.567060 -1.040563 0.239579 7 7 0 -1.987670 2.740478 -0.330782 8 7 0 -3.818709 3.468481 0.763992 9 7 0 8.690404 0.793392 -1.725987 10 6 0 -1.505635 -0.182737 -0.121260 11 6 0 -0.868713 -1.542327 0.286349 12 6 0 -1.380651 0.832185 1.040505 13 6 0 -2.976780 -0.398523 -0.489474 14 6 0 -0.781417 -2.492655 -0.910483 15 6 0 0.496270 -1.355256 0.897792 16 6 0 -3.934130 -0.758530 0.456864 17 6 0 -3.422973 -0.244134 -1.802620 18 6 0 2.665674 -0.935742 1.068865 19 6 0 -5.270530 -0.961035 0.160295 20 6 0 -4.755761 -0.438700 -2.154005 21 6 0 -3.296032 2.440588 1.410785 22 6 0 2.411265 -1.178449 2.391190 23 6 0 -5.654889 -0.793799 -1.161582 24 6 0 3.970060 -0.574373 0.482549 25 6 0 -2.984944 3.607712 -0.295435 26 6 0 5.154751 -0.667865 1.224754 27 6 0 4.028580 -0.127897 -0.843756 28 6 0 6.371125 -0.314950 0.662395 29 6 0 5.240762 0.226003 -1.417029 30 6 0 6.415554 0.134387 -0.662842 31 6 0 7.675685 0.499457 -1.252000 32 1 0 -1.522904 -1.974270 1.051112 33 1 0 -0.335061 1.139778 1.120136 34 1 0 -1.708662 0.407010 1.988991 35 1 0 -0.118683 -2.072790 -1.667809 36 1 0 -1.769878 -2.649074 -1.348406 37 1 0 -0.384401 -3.458553 -0.591163 38 1 0 -1.020717 1.236769 -1.346067 39 1 0 -2.697588 0.027156 -2.560605 40 1 0 -5.980164 -1.235954 0.930333 41 1 0 -5.099533 -0.319835 -3.174291 42 1 0 -3.663230 1.988288 2.321572 43 1 0 3.089881 -1.147501 3.230598 44 1 0 -3.107211 4.364432 -1.056853 45 1 0 5.132890 -1.030691 2.246649 46 1 0 3.110559 -0.060647 -1.415563 47 1 0 7.286363 -0.390399 1.238566 48 1 0 5.283789 0.573832 -2.443034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439074 0.000000 3 F 8.734445 4.679096 0.000000 4 O 4.535237 4.239720 6.294938 0.000000 5 N 4.973414 3.359280 6.047379 2.987956 0.000000 6 N 2.561357 5.338020 8.681583 3.079491 4.869732 7 N 5.886418 4.484263 6.303925 2.865345 1.348914 8 N 7.041429 4.498228 5.883534 4.818333 2.186676 9 N 9.346539 12.839587 15.735286 9.501001 11.235623 10 C 3.803132 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118737 6.349889 2.386591 3.818166 12 C 3.568697 2.874272 6.370534 2.405780 1.450499 13 C 4.987400 2.363994 4.129086 2.416442 2.827390 14 C 3.954199 4.150217 6.368480 2.810530 5.007487 15 C 1.745314 4.160211 7.818257 2.983632 4.305910 16 C 5.220261 1.352006 3.584996 3.725572 3.280167 17 C 6.217197 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255128 9.940478 4.325569 5.687847 19 C 6.530499 2.337343 2.342379 4.862243 4.316599 20 C 7.369728 4.107598 2.351984 4.143758 4.596931 21 C 5.816043 3.380412 5.777507 4.225685 1.341887 22 C 1.715825 6.004849 10.124962 5.050055 5.825914 23 C 7.475467 3.588807 1.339781 4.991890 4.854589 24 C 3.981841 7.635535 11.095013 5.128400 6.689151 25 C 7.007965 4.992568 6.176248 4.080954 2.086359 26 C 4.700654 8.726515 12.399798 6.498700 7.833001 27 C 4.972038 8.049502 11.022580 4.847577 6.776066 28 C 6.075741 10.000692 13.501293 7.426997 8.875281 29 C 6.289775 9.413904 12.243115 6.028882 7.954852 30 C 6.757161 10.308359 13.429445 7.224372 8.928599 31 C 8.191117 11.707065 14.694786 8.462798 10.189429 32 H 2.790742 2.393073 6.062887 3.303600 4.043608 33 H 3.269393 3.867785 7.411268 2.534701 2.078935 34 H 3.210750 2.281274 6.431238 3.349414 2.061084 35 H 4.397994 4.978182 6.912488 2.503125 5.188684 36 H 4.820724 3.969678 5.435465 3.111387 5.134280 37 H 3.894280 4.687468 7.065461 3.833004 5.915797 38 H 5.159945 4.537376 6.325632 0.973334 2.547136 39 H 6.416830 4.489070 4.495154 2.346784 3.914048 40 H 6.947200 2.580557 2.607744 5.832022 4.984554 41 H 8.322583 5.190490 2.589625 4.773563 5.428823 42 H 5.671227 2.960615 5.834327 4.872483 2.128852 43 H 2.452291 6.810864 11.084372 6.082141 6.623224 44 H 7.964868 5.991956 6.594715 4.684515 3.127058 45 H 4.426998 8.700970 12.637317 6.990445 8.065890 46 H 4.901567 7.423938 10.095334 3.916387 6.101859 47 H 6.777902 10.863571 14.498217 8.467949 9.789816 48 H 7.115634 9.891127 12.362426 6.194885 8.268416 6 7 8 9 10 6 N 0.000000 7 N 5.220889 0.000000 8 N 7.043649 2.254157 0.000000 9 N 7.613729 10.943446 13.032037 0.000000 10 C 3.210533 2.970091 4.411958 10.367603 0.000000 11 C 2.487357 4.469377 5.834280 10.043993 1.555731 12 C 3.582969 2.427032 3.601478 10.444191 1.547703 13 C 4.646527 3.294973 4.151354 11.792913 1.531801 14 C 2.991080 5.401553 6.896677 10.058754 2.546191 15 C 1.295712 4.945138 6.473437 8.868187 2.533947 16 C 5.512699 4.080704 4.239725 12.905509 2.561904 17 C 5.450258 3.624128 4.530741 12.157970 2.550868 18 C 1.380455 6.093211 7.844575 6.862832 4.402639 19 C 6.838512 4.971873 4.700303 14.196610 3.854796 20 C 6.787455 4.592781 4.965766 13.509278 3.841990 21 C 6.094243 2.198818 1.322156 12.499089 3.526261 22 C 2.315410 6.489818 7.940674 7.763175 4.758775 23 C 7.360754 5.160411 5.024582 14.443863 4.321109 24 C 2.459833 6.866170 8.780023 5.387955 5.522789 25 C 6.527897 1.322082 1.355335 12.094653 4.072616 26 C 3.739118 8.065399 9.891645 4.831457 6.812330 27 C 2.840009 6.684757 8.780588 4.833188 5.581446 28 C 4.876917 8.954970 10.870022 3.508823 7.916750 29 C 4.224290 7.729990 9.866333 3.509617 6.881857 30 C 5.069789 8.804325 10.857816 2.596056 7.946012 31 C 6.473930 9.962492 12.041612 1.157893 9.275807 32 H 3.328404 4.935026 5.914109 10.940013 2.141107 33 H 3.024455 2.720022 4.205413 9.469921 2.158785 34 H 3.985758 3.302160 3.914783 11.049476 2.200495 35 H 2.746880 5.333694 7.092921 9.263822 2.808514 36 H 4.030404 5.489104 6.788550 11.018649 2.767405 37 H 3.216366 6.408295 7.849504 10.085581 3.494130 38 H 3.794352 2.055953 4.154714 9.728659 1.936568 39 H 5.212319 3.583044 4.914527 11.444215 2.723089 40 H 7.581287 5.774290 5.179890 15.046589 4.715562 41 H 7.524455 5.209102 5.612657 13.910400 4.717616 42 H 6.392540 3.226186 2.154345 13.054608 3.916120 43 H 3.358067 7.319927 8.667182 7.726620 5.769270 44 H 7.262472 2.101851 2.150449 12.344382 4.910919 45 H 4.091891 8.459742 10.127781 5.636046 7.099016 46 H 2.466196 5.917346 8.075887 5.653354 4.795767 47 H 5.842184 9.913270 11.766002 3.487301 8.898959 48 H 4.859707 7.875917 10.075687 3.488178 7.215214 11 12 13 14 15 11 C 0.000000 12 C 2.543450 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393442 3.849212 4.492098 17 C 3.545891 3.662363 1.395449 3.581840 4.887462 18 C 3.670446 4.415780 5.878292 4.268985 2.216207 19 C 4.441821 4.372821 2.449471 4.862567 5.827116 20 C 4.720430 4.817822 2.436607 4.643327 6.143074 21 C 4.797901 2.528389 3.431247 6.004037 5.390097 22 C 3.914207 4.499513 6.159345 4.777175 2.434893 23 C 5.056113 5.075641 2.789309 5.167194 6.510992 24 C 4.938538 5.560560 7.016719 5.310073 3.584610 25 C 5.598197 3.473045 4.010939 6.515236 6.178486 26 C 6.158523 6.707874 8.314621 6.567129 4.720261 27 C 5.221229 5.807924 7.019532 5.360280 4.125120 28 C 7.352763 7.845312 9.418976 7.640366 5.970894 29 C 6.584389 7.088727 8.293274 6.626789 5.510807 30 C 7.534778 8.010563 9.409037 7.665446 6.300202 31 C 8.918640 9.347915 10.717408 8.977301 7.720464 32 H 1.095172 2.810077 2.640102 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185357 2.639269 34 H 2.721106 1.089949 2.898239 4.204140 3.026222 35 H 2.159321 4.167302 3.515731 1.090433 2.734105 36 H 2.170118 4.239995 2.694320 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723311 38 H 3.226649 2.447237 2.689631 3.762393 3.748966 39 H 3.730041 3.917957 2.132777 3.569882 4.906353 40 H 5.160960 5.044289 3.425997 5.656402 6.477614 41 H 5.600924 5.737747 3.423524 5.337799 6.997640 42 H 4.941326 2.861446 3.751007 6.231363 5.523394 43 H 4.949238 5.357361 7.155716 5.826228 3.494562 44 H 6.457930 4.456084 4.798402 7.242263 7.037083 45 H 6.334334 6.881229 8.582118 6.861767 4.839732 46 H 4.574548 5.196190 6.166644 4.617061 3.723189 47 H 8.290894 8.755060 10.407607 8.609702 6.866764 48 H 7.055561 7.524397 8.543938 6.966977 6.148401 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767228 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398748 4.189250 6.859917 4.127155 4.809244 22 C 6.646953 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745192 1.475051 9.254288 9.116457 25 C 4.531112 4.159350 7.377925 5.128844 4.792027 26 C 9.121712 9.106146 2.508299 10.483582 10.473145 27 C 8.092840 7.513892 2.483595 9.390190 8.886956 28 C 10.316845 10.099786 3.779016 11.670375 11.478458 29 C 9.415914 8.685046 3.763031 10.695058 10.045668 30 C 10.448301 9.911558 4.266800 11.766140 11.284958 31 C 11.802142 11.137160 5.704947 13.104659 12.499384 32 H 2.764989 3.840237 4.315443 3.983076 4.804384 33 H 4.122718 4.471344 3.648948 5.449180 5.723127 34 H 2.942551 4.211789 4.667379 4.231144 5.211952 35 H 4.560609 3.778954 4.066314 5.578484 4.940559 36 H 3.393692 2.953434 5.334119 4.168959 3.801347 37 H 4.581382 4.586179 4.292229 5.538640 5.538120 38 H 3.964814 2.858732 4.913368 5.016012 4.172590 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330996 4.695784 7.083379 3.994126 5.207176 43 H 7.561854 8.280497 2.213116 8.908310 9.542035 44 H 5.405541 4.679183 8.120142 5.875542 5.195338 45 H 9.245986 9.498318 2.735570 10.610790 10.839817 46 H 7.322614 6.547559 2.671348 8.575353 7.909944 47 H 11.253713 11.133737 4.655852 12.616015 12.510980 48 H 9.754723 8.768518 4.633225 10.978469 10.094618 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758418 8.822300 0.000000 24 C 7.921345 2.537254 9.766830 0.000000 25 C 2.090488 7.697035 5.220356 8.152741 0.000000 26 C 9.006266 3.024564 11.070627 1.401107 9.319129 27 C 8.082698 3.766197 9.711540 1.400661 7.965234 28 C 10.080030 4.406229 12.172970 2.421726 10.190228 29 C 9.261629 4.947835 10.946254 2.421504 8.964160 30 C 10.194773 5.204323 12.116347 2.791899 10.028376 31 C 11.455871 6.618332 13.393465 4.230062 11.145639 32 H 4.771197 4.231646 4.833511 5.696985 5.925307 33 H 3.247143 3.812093 6.102912 4.677488 3.887984 34 H 2.643767 4.432746 5.190449 5.956540 4.134246 35 H 6.320116 4.865794 5.704530 4.856657 6.508991 36 H 5.987232 5.799075 4.309323 6.372101 6.460070 37 H 6.876427 4.680711 5.933324 5.332231 7.535408 38 H 3.771799 5.619507 5.062884 5.615330 3.253212 39 H 4.685587 7.216240 3.372961 7.353921 4.246640 40 H 4.577375 8.517833 2.162733 9.982242 5.825371 41 H 5.647607 9.387432 2.141042 9.782371 5.308947 42 H 1.081177 6.850734 4.882528 8.259320 3.151401 43 H 7.547582 1.079854 9.792209 2.941932 8.482244 44 H 3.134655 8.547870 5.754040 8.766374 1.080431 45 H 9.153971 2.729463 11.315845 2.161584 9.688973 46 H 7.435646 4.028630 8.799722 2.146040 7.201854 47 H 10.955877 5.071109 13.168123 3.406358 11.128243 48 H 9.589057 5.889957 11.098073 3.406361 9.065790 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806462 6.149682 8.075899 7.528619 8.390661 33 H 5.780705 4.950276 6.877404 6.193706 7.054120 34 H 6.988981 6.420789 8.219735 7.741333 8.550405 35 H 6.176556 4.654187 7.116000 5.837037 6.969781 36 H 7.648322 6.342958 8.704446 7.577589 8.672886 37 H 6.462794 5.534571 7.555844 6.774989 7.691147 38 H 6.955082 5.254525 7.815438 6.342934 7.548521 39 H 8.744782 6.943554 9.630488 8.022762 9.309261 40 H 11.153284 10.224976 12.388477 11.556670 12.572584 41 H 11.163470 9.422880 12.095295 10.502743 11.794529 42 H 9.274425 8.582627 10.428138 9.816510 10.673592 43 H 2.918415 4.303616 4.249161 5.302192 5.278467 44 H 9.939303 8.434805 10.709401 9.324428 10.427443 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379086 3.333621 0.000000 34 H 9.928672 2.566051 1.782873 0.000000 35 H 8.218365 3.061711 4.259113 4.695703 0.000000 36 H 9.956967 2.504804 4.744239 4.525662 1.777798 37 H 9.003751 2.489247 4.906692 4.832540 1.774855 38 H 8.728109 4.038493 2.561579 3.504908 3.445339 39 H 10.466150 4.293027 4.513016 4.671304 3.443488 40 H 13.937591 4.519609 6.127587 4.697427 6.465879 41 H 12.944985 5.777842 6.578204 6.219790 5.491011 42 H 11.981571 4.679415 3.638699 2.536018 6.706067 43 H 6.620857 5.168316 4.627734 5.194623 5.928358 44 H 11.456306 6.865324 4.777288 5.185970 7.123369 45 H 4.587777 6.827829 5.989863 6.995728 6.632343 46 H 4.602265 5.587076 4.443319 5.919002 3.813182 47 H 2.673263 8.952484 7.774417 9.061428 8.130939 48 H 2.673062 8.064301 6.677420 8.280401 6.065665 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.798002 0.000000 39 H 3.080955 4.623818 2.397949 0.000000 40 H 4.991600 6.210270 5.991032 4.955543 0.000000 41 H 4.454864 6.225477 4.733091 2.503269 4.296827 42 H 6.209561 6.993055 4.582492 5.349220 4.207073 43 H 6.843921 5.658397 6.597547 8.271193 9.357604 44 H 7.145819 8.296363 3.770859 4.608798 6.600537 45 H 7.949326 6.662447 7.477691 9.249060 11.192622 46 H 5.524775 4.943698 4.330769 5.920591 9.461809 47 H 9.685532 8.461803 8.850739 10.690525 13.297019 48 H 7.831957 7.198467 6.433476 8.000940 11.896704 41 42 43 44 45 41 H 0.000000 42 H 6.131469 0.000000 43 H 10.429484 7.500934 0.000000 44 H 5.513188 4.167609 9.336358 0.000000 45 H 11.601482 9.300085 2.270614 10.388442 0.000000 46 H 8.400352 8.003033 4.771634 7.640069 4.294486 47 H 13.148715 11.257204 4.706576 11.657776 2.462448 48 H 10.447332 10.234808 6.321892 9.311231 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893671 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986009260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000003 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3075 375. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 -0.000002750 -0.000001753 2 9 0.000000289 -0.000002370 -0.000000513 3 9 -0.000000108 0.000001256 -0.000000130 4 8 -0.000000268 0.000001277 0.000000545 5 7 0.000000193 -0.000001102 0.000002728 6 7 0.000000003 -0.000000250 -0.000001126 7 7 -0.000000712 0.000000035 0.000003346 8 7 -0.000000405 -0.000001473 0.000004527 9 7 -0.000000310 0.000002787 -0.000000084 10 6 0.000000223 -0.000000022 0.000000104 11 6 0.000000224 -0.000000462 -0.000001599 12 6 0.000000121 -0.000001449 0.000001339 13 6 -0.000000019 0.000000360 0.000000185 14 6 0.000000017 0.000001086 -0.000002796 15 6 0.000000373 -0.000001296 -0.000001910 16 6 0.000000180 -0.000000938 -0.000000009 17 6 -0.000000441 0.000001919 -0.000000005 18 6 0.000000290 -0.000000828 -0.000001400 19 6 -0.000000077 -0.000000603 -0.000000521 20 6 -0.000000262 0.000002235 0.000000259 21 6 -0.000000043 -0.000001745 0.000003810 22 6 0.000000575 -0.000003105 -0.000001835 23 6 -0.000000026 0.000000994 -0.000000073 24 6 0.000000064 -0.000000307 -0.000001086 25 6 0.000000253 0.000000387 0.000005300 26 6 0.000000053 -0.000001194 -0.000001483 27 6 -0.000000114 0.000001347 -0.000000499 28 6 0.000000098 -0.000000404 -0.000001049 29 6 -0.000000403 0.000002111 -0.000000379 30 6 -0.000000125 0.000001256 -0.000000542 31 6 -0.000000050 0.000002122 -0.000000434 32 1 0.000000227 -0.000001466 -0.000002103 33 1 0.000000007 -0.000001363 0.000001569 34 1 0.000000168 -0.000002614 0.000000908 35 1 -0.000000047 0.000002018 -0.000002434 36 1 -0.000000001 0.000001467 -0.000002873 37 1 0.000000202 0.000000696 -0.000004074 38 1 -0.000000243 0.000001588 0.000001770 39 1 -0.000000312 0.000002870 0.000000515 40 1 0.000000247 -0.000001606 -0.000000521 41 1 -0.000000380 0.000003452 0.000000479 42 1 0.000000119 -0.000003191 0.000003150 43 1 0.000000574 -0.000003717 -0.000001687 44 1 -0.000000534 0.000000983 0.000005887 45 1 0.000000398 -0.000002405 -0.000001860 46 1 -0.000000155 0.000001979 -0.000000378 47 1 0.000000247 -0.000000988 -0.000001350 48 1 -0.000000367 0.000003422 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000089 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= 1.46D-11 DEPred=-1.85D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00188 0.00252 0.00365 0.00516 0.00575 Eigenvalues --- 0.00873 0.00921 0.01246 0.01459 0.01505 Eigenvalues --- 0.01582 0.01812 0.01937 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02190 0.02192 Eigenvalues --- 0.02199 0.02210 0.02216 0.02236 0.02248 Eigenvalues --- 0.02261 0.02273 0.02282 0.02303 0.02474 Eigenvalues --- 0.02507 0.02576 0.02780 0.02814 0.04018 Eigenvalues --- 0.04873 0.05164 0.05250 0.05604 0.05641 Eigenvalues --- 0.05722 0.05770 0.06224 0.06655 0.07022 Eigenvalues --- 0.07763 0.08209 0.08395 0.09256 0.12463 Eigenvalues --- 0.14563 0.14846 0.15897 0.15956 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16033 0.16095 0.16107 0.16382 0.17222 Eigenvalues --- 0.17596 0.19351 0.20413 0.21292 0.22006 Eigenvalues --- 0.22475 0.22744 0.23468 0.23984 0.24069 Eigenvalues --- 0.24286 0.24538 0.24900 0.24995 0.25151 Eigenvalues --- 0.25267 0.25673 0.25969 0.26645 0.27625 Eigenvalues --- 0.28191 0.29024 0.29515 0.30689 0.31533 Eigenvalues --- 0.32736 0.33052 0.33961 0.34209 0.34478 Eigenvalues --- 0.34567 0.34579 0.34639 0.34921 0.35162 Eigenvalues --- 0.35458 0.35482 0.35508 0.35572 0.35632 Eigenvalues --- 0.35707 0.35723 0.35932 0.36128 0.36294 Eigenvalues --- 0.37078 0.39776 0.40388 0.42036 0.42599 Eigenvalues --- 0.42974 0.43403 0.44443 0.45957 0.46227 Eigenvalues --- 0.46744 0.46857 0.47310 0.47511 0.47643 Eigenvalues --- 0.48085 0.49571 0.49648 0.50351 0.52382 Eigenvalues --- 0.53009 0.53423 0.54736 0.56825 0.60823 Eigenvalues --- 0.64437 0.66035 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.94735219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87860063D-03 Quartic linear search produced a step of -0.61365. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 -0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 -0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 0.00000 -0.00000 1.94019 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 0.00000 -0.00000 1.89964 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 -0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 0.00000 -0.00635 D4 3.12620 0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 -0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 -0.00000 0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 0.00000 1.30803 D8 3.02885 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00001 1.96474 D14 -2.24209 0.00000 0.00000 0.00000 0.00001 -2.24208 D15 -0.17194 0.00000 0.00000 0.00000 0.00001 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 -0.00000 0.00000 0.00000 3.13855 D22 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00001 -0.00001 0.00000 -0.92123 D31 1.23033 0.00000 0.00001 -0.00001 0.00000 1.23034 D32 -3.00302 0.00000 0.00001 -0.00001 0.00000 -3.00301 D33 -2.98725 0.00000 0.00001 -0.00001 0.00000 -2.98725 D34 -0.83569 0.00000 0.00001 -0.00001 0.00000 -0.83568 D35 1.21415 0.00000 0.00001 -0.00001 0.00000 1.21415 D36 1.17269 0.00000 0.00001 -0.00001 0.00000 1.17269 D37 -2.95893 0.00000 0.00001 -0.00001 0.00000 -2.95893 D38 -0.90910 0.00000 0.00001 -0.00001 0.00000 -0.90910 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 -0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 -0.00000 -0.00000 -0.00000 -0.99299 D56 -3.08619 -0.00000 -0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03746 D63 1.86220 0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28075 0.00000 0.00001 -0.00001 0.00000 -1.28075 D65 -2.25824 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 0.00000 0.00001 -0.00001 -0.00000 0.88199 D67 -0.17273 0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96751 0.00000 0.00001 -0.00001 -0.00000 2.96751 D69 0.00807 0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00001 0.00000 -0.00001 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95475 0.00000 0.00002 0.00002 0.00004 -2.95471 D90 0.18700 0.00000 0.00002 0.00002 0.00004 0.18704 D91 0.19558 0.00000 0.00002 0.00002 0.00004 0.19563 D92 -2.94586 0.00000 0.00002 0.00002 0.00005 -2.94581 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00165 -0.00000 0.00000 -0.00000 0.00000 -0.00165 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00001 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.309040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558277 2.612193 2 9 0 -3.552796 -0.913468 1.744696 3 9 0 -6.942275 -0.983777 -1.480273 4 8 0 -0.784727 0.299790 -1.228690 5 7 0 -2.195078 2.003855 0.780030 6 7 0 1.567059 -1.040566 0.239580 7 7 0 -1.987668 2.740471 -0.330802 8 7 0 -3.818698 3.468489 0.763977 9 7 0 8.690401 0.793408 -1.725976 10 6 0 -1.505635 -0.182742 -0.121262 11 6 0 -0.868714 -1.542331 0.286352 12 6 0 -1.380648 0.832186 1.040497 13 6 0 -2.976781 -0.398527 -0.489472 14 6 0 -0.781418 -2.492662 -0.910477 15 6 0 0.496269 -1.355257 0.897794 16 6 0 -3.934130 -0.758527 0.456869 17 6 0 -3.422976 -0.244147 -1.802619 18 6 0 2.665673 -0.935742 1.068866 19 6 0 -5.270530 -0.961032 0.160303 20 6 0 -4.755765 -0.438713 -2.154000 21 6 0 -3.296022 2.440599 1.410774 22 6 0 2.411264 -1.178445 2.391191 23 6 0 -5.654892 -0.793804 -1.161574 24 6 0 3.970059 -0.574373 0.482551 25 6 0 -2.984937 3.607712 -0.295453 26 6 0 5.154755 -0.667910 1.224741 27 6 0 4.028573 -0.127850 -0.843739 28 6 0 6.371129 -0.314991 0.662384 29 6 0 5.240755 0.226055 -1.417010 30 6 0 6.415552 0.134395 -0.662836 31 6 0 7.675683 0.499470 -1.251991 32 1 0 -1.522905 -1.974270 1.051116 33 1 0 -0.335057 1.139778 1.120125 34 1 0 -1.708659 0.407017 1.988985 35 1 0 -0.118686 -2.072799 -1.667805 36 1 0 -1.769879 -2.649084 -1.348398 37 1 0 -0.384401 -3.458558 -0.591155 38 1 0 -1.020717 1.236757 -1.346078 39 1 0 -2.697591 0.027137 -2.560607 40 1 0 -5.980164 -1.235944 0.930345 41 1 0 -5.099538 -0.319854 -3.174287 42 1 0 -3.663219 1.988305 2.321566 43 1 0 3.089880 -1.147490 3.230599 44 1 0 -3.107204 4.364427 -1.056875 45 1 0 5.132898 -1.030777 2.246622 46 1 0 3.110548 -0.060565 -1.415535 47 1 0 7.286371 -0.390475 1.238544 48 1 0 5.283777 0.573922 -2.443002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535237 4.239720 6.294938 0.000000 5 N 4.973410 3.359279 6.047379 2.987956 0.000000 6 N 2.561357 5.338019 8.681584 3.079492 4.869730 7 N 5.886416 4.484260 6.303923 2.865344 1.348914 8 N 7.041425 4.498229 5.883542 4.818335 2.186676 9 N 9.346537 12.839583 15.735290 9.501000 11.235610 10 C 3.803131 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386591 3.818166 12 C 3.568694 2.874270 6.370534 2.405780 1.450499 13 C 4.987398 2.363994 4.129085 2.416442 2.827391 14 C 3.954201 4.150222 6.368482 2.810527 5.007486 15 C 1.745314 4.160210 7.818257 2.983633 4.305909 16 C 5.220258 1.352006 3.584996 3.725572 3.280166 17 C 6.217195 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255126 9.940477 4.325571 5.687844 19 C 6.530496 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596933 21 C 5.816038 3.380414 5.777514 4.225688 1.341887 22 C 1.715825 6.004846 10.124961 5.050057 5.825913 23 C 7.475464 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635532 11.095014 5.128400 6.689146 25 C 7.007962 4.992569 6.176253 4.080956 2.086359 26 C 4.700654 8.726517 12.399799 6.498708 7.833016 27 C 4.972036 8.049493 11.022581 4.847568 6.776033 28 C 6.075740 10.000693 13.501295 7.427003 8.875291 29 C 6.289773 9.413896 12.243117 6.028874 7.954820 30 C 6.757160 10.308355 13.429447 7.224372 8.928589 31 C 8.191116 11.707061 14.694789 8.462798 10.189417 32 H 2.790743 2.393076 6.062885 3.303600 4.043610 33 H 3.269390 3.867784 7.411267 2.534701 2.078935 34 H 3.210747 2.281272 6.431236 3.349415 2.061084 35 H 4.397997 4.978185 6.912490 2.503121 5.188681 36 H 4.820725 3.969684 5.435469 3.111385 5.134282 37 H 3.894282 4.687474 7.065465 3.833001 5.915798 38 H 5.159944 4.537376 6.325633 0.973334 2.547136 39 H 6.416828 4.489070 4.495154 2.346784 3.914050 40 H 6.947196 2.580557 2.607744 5.832022 4.984553 41 H 8.322581 5.190490 2.589624 4.773563 5.428824 42 H 5.671222 2.960618 5.834335 4.872485 2.128852 43 H 2.452292 6.810861 11.084370 6.082142 6.623221 44 H 7.964866 5.991956 6.594720 4.684516 3.127058 45 H 4.426998 8.700975 12.637316 6.990456 8.065923 46 H 4.901565 7.423925 10.095334 3.916367 6.101804 47 H 6.777902 10.863575 14.498219 8.467959 9.789839 48 H 7.115632 9.891116 12.362428 6.194872 8.268369 6 7 8 9 10 6 N 0.000000 7 N 5.220887 0.000000 8 N 7.043647 2.254157 0.000000 9 N 7.613730 10.943433 13.032018 0.000000 10 C 3.210533 2.970091 4.411961 10.367600 0.000000 11 C 2.487357 4.469377 5.834282 10.043995 1.555731 12 C 3.582967 2.427032 3.601478 10.444181 1.547703 13 C 4.646527 3.294971 4.151359 11.792913 1.531801 14 C 2.991080 5.401551 6.896680 10.058760 2.546190 15 C 1.295712 4.945137 6.473436 8.868187 2.533947 16 C 5.512699 4.080702 4.239730 12.905507 2.561904 17 C 5.450258 3.624128 4.530748 12.157973 2.550869 18 C 1.380455 6.093209 7.844570 6.862832 4.402639 19 C 6.838512 4.971871 4.700308 14.196610 3.854796 20 C 6.787456 4.592780 4.965774 13.509283 3.841990 21 C 6.094241 2.198818 1.322156 12.499072 3.526264 22 C 2.315410 6.489819 7.940670 7.763172 4.758775 23 C 7.360755 5.160409 5.024590 14.443865 4.321109 24 C 2.459833 6.866167 8.780016 5.387954 5.522788 25 C 6.527895 1.322082 1.355335 12.094636 4.072618 26 C 3.739114 8.065419 9.891661 4.831458 6.812335 27 C 2.840014 6.684723 8.780550 4.833188 5.581437 28 C 4.876915 8.954984 10.870033 3.508823 7.916754 29 C 4.224294 7.729957 9.866294 3.509617 6.881849 30 C 5.069790 8.804316 10.857801 2.596056 7.946010 31 C 6.473931 9.962481 12.041595 1.157893 9.275805 32 H 3.328404 4.935026 5.914114 10.940015 2.141108 33 H 3.024452 2.720023 4.205412 9.469909 2.158785 34 H 3.985755 3.302160 3.914782 11.049466 2.200495 35 H 2.746882 5.333690 7.092921 9.263830 2.808512 36 H 4.030405 5.489103 6.788556 11.018657 2.767405 37 H 3.216365 6.408293 7.849508 10.085588 3.494129 38 H 3.794351 2.055952 4.154715 9.728654 1.936568 39 H 5.212320 3.583045 4.914534 11.444220 2.723089 40 H 7.581286 5.774288 5.179895 15.046588 4.715562 41 H 7.524456 5.209102 5.612666 13.910406 4.717616 42 H 6.392537 3.226186 2.154345 13.054589 3.916123 43 H 3.358067 7.319926 8.667177 7.726614 5.769270 44 H 7.262471 2.101851 2.150449 12.344366 4.910921 45 H 4.091884 8.459780 10.127818 5.636047 7.099025 46 H 2.466205 5.917285 8.075825 5.653354 4.795749 47 H 5.842181 9.913298 11.766027 3.487301 8.898966 48 H 4.859713 7.875864 10.075628 3.488178 7.215201 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063048 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849215 4.492097 17 C 3.545890 3.662364 1.395449 3.581839 4.887461 18 C 3.670445 4.415778 5.878291 4.268985 2.216207 19 C 4.441822 4.372820 2.449471 4.862571 5.827116 20 C 4.720429 4.817822 2.436607 4.643328 6.143074 21 C 4.797903 2.528390 3.431252 6.004041 5.390097 22 C 3.914207 4.499512 6.159344 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560556 7.016718 5.310075 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178486 26 C 6.158520 6.707885 8.314624 6.567117 4.720258 27 C 5.221233 5.807899 7.019527 5.360299 4.125123 28 C 7.352760 7.845319 9.418979 7.640358 5.970892 29 C 6.584393 7.088703 8.293270 6.626806 5.510809 30 C 7.534779 8.010555 9.409037 7.665450 6.300202 31 C 8.918641 9.347905 10.717407 8.977307 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185356 2.639268 34 H 2.721107 1.089949 2.898238 4.204141 3.026221 35 H 2.159321 4.167300 3.515731 1.090433 2.734105 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723311 38 H 3.226649 2.447237 2.689631 3.762391 3.748966 39 H 3.730040 3.917958 2.132777 3.569879 4.906352 40 H 5.160961 5.044288 3.425997 5.656406 6.477613 41 H 5.600923 5.737747 3.423524 5.337799 6.997639 42 H 4.941330 2.861446 3.751013 6.231368 5.523393 43 H 4.949238 5.357359 7.155715 5.826230 3.494563 44 H 6.457932 4.456085 4.798405 7.242264 7.037083 45 H 6.334326 6.881253 8.582123 6.861743 4.839727 46 H 4.574557 5.196147 6.166635 4.617096 3.723194 47 H 8.290890 8.755076 10.407613 8.609687 6.866761 48 H 7.055568 7.524362 8.543931 6.967005 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630486 6.767229 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398753 4.189257 6.859912 4.127160 4.809252 22 C 6.646951 7.245641 1.368274 8.002130 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906376 7.745193 1.475051 9.254288 9.116458 25 C 4.531114 4.159356 7.377922 5.128847 4.792033 26 C 9.121714 9.106150 2.508298 10.483583 10.473148 27 C 8.092835 7.513891 2.483595 9.390187 8.886957 28 C 10.316846 10.099790 3.779016 11.670376 11.478462 29 C 9.415909 8.685046 3.763030 10.695055 10.045669 30 C 10.448300 9.911561 4.266799 11.766139 11.284961 31 C 11.802140 11.137163 5.704946 13.104659 12.499388 32 H 2.764989 3.840234 4.315443 3.983076 4.804382 33 H 4.122717 4.471345 3.648945 5.449179 5.723127 34 H 2.942549 4.211788 4.667377 4.231142 5.211952 35 H 4.560611 3.778953 4.066315 5.578486 4.940559 36 H 3.393697 2.953434 5.334120 4.168964 3.801348 37 H 4.581386 4.586178 4.292228 5.538645 5.538120 38 H 3.964815 2.858733 4.913368 5.016012 4.172592 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.331002 4.695792 7.083374 3.994133 5.207184 43 H 7.561851 8.280496 2.213115 8.908308 9.542035 44 H 5.405542 4.679188 8.120141 5.875545 5.195344 45 H 9.245990 9.498322 2.735569 10.610792 10.839818 46 H 7.322604 6.547555 2.671348 8.575347 7.909943 47 H 11.253716 11.133742 4.655852 12.616018 12.510984 48 H 9.754716 8.768517 4.633224 10.978465 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828749 0.000000 23 C 4.758424 8.822299 0.000000 24 C 7.921338 2.537253 9.766831 0.000000 25 C 2.090488 7.697034 5.220361 8.152735 0.000000 26 C 9.006279 3.024565 11.070629 1.401107 9.319147 27 C 8.082664 3.766193 9.711540 1.400661 7.965196 28 C 10.080038 4.406229 12.172973 2.421726 10.190241 29 C 9.261594 4.947831 10.946254 2.421504 8.964122 30 C 10.194759 5.204321 12.116349 2.791899 10.028364 31 C 11.455855 6.618329 13.393467 4.230062 11.145624 32 H 4.771201 4.231646 4.833509 5.696985 5.925310 33 H 3.247141 3.812092 6.102912 4.677483 3.887984 34 H 2.643767 4.432744 5.190448 5.956535 4.134246 35 H 6.320117 4.865796 5.704532 4.856660 6.508990 36 H 5.987238 5.799075 4.309326 6.372103 6.460074 37 H 6.876432 4.680710 5.933327 5.332231 7.535410 38 H 3.771801 5.619509 5.062885 5.615329 3.253213 39 H 4.685593 7.216241 3.372961 7.353923 4.246646 40 H 4.577379 8.517830 2.162733 9.982241 5.825373 41 H 5.647615 9.387432 2.141042 9.782374 5.308954 42 H 1.081177 6.850729 4.882536 8.259311 3.151402 43 H 7.547576 1.079854 9.792207 2.941929 8.482240 44 H 3.134655 8.547870 5.754045 8.766369 1.080431 45 H 9.154004 2.729468 11.315846 2.161584 9.689012 46 H 7.435589 4.028625 8.799720 2.146040 7.201789 47 H 10.955898 5.071111 13.168126 3.406358 11.128271 48 H 9.589006 5.889953 11.098073 3.406361 9.065731 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806458 6.149687 8.075896 7.528623 8.390662 33 H 5.780720 4.950244 6.877413 6.193676 7.054110 34 H 6.988990 6.420766 8.219740 7.741311 8.550396 35 H 6.176545 4.654209 7.115993 5.837057 6.969787 36 H 7.648311 6.342976 8.704438 7.577607 8.672891 37 H 6.462774 5.534596 7.555829 6.775012 7.691151 38 H 6.955093 5.254505 7.815448 6.342916 7.548517 39 H 8.744787 6.943554 9.630493 8.022763 9.309265 40 H 11.153284 10.224972 12.388478 11.556666 12.572582 41 H 11.163473 9.422883 12.095299 10.502747 11.794534 42 H 9.274436 8.582594 10.428144 9.816476 10.673577 43 H 2.918419 4.303608 4.249161 5.302184 5.278462 44 H 9.939323 8.434767 10.709416 9.324389 10.427431 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379075 3.333623 0.000000 34 H 9.928663 2.566054 1.782873 0.000000 35 H 8.218373 3.061711 4.259111 4.695702 0.000000 36 H 9.956974 2.504803 4.744239 4.525664 1.777798 37 H 9.003757 2.489248 4.906691 4.832541 1.774855 38 H 8.728105 4.038493 2.561580 3.504908 3.445335 39 H 10.466155 4.293025 4.513017 4.671304 3.443484 40 H 13.937589 4.519609 6.127585 4.697424 6.465882 41 H 12.944991 5.777839 6.578205 6.219789 5.491011 42 H 11.981554 4.679422 3.638697 2.536018 6.706069 43 H 6.620852 5.168317 4.627731 5.194620 5.928360 44 H 11.456291 6.865327 4.777288 5.185970 7.123367 45 H 4.587778 6.827820 5.989895 6.995750 6.632321 46 H 4.602265 5.587085 4.443264 5.918965 3.813224 47 H 2.673263 8.952479 7.774437 9.061441 8.130925 48 H 2.673062 8.064308 6.677377 8.280370 6.065696 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957400 4.797999 0.000000 39 H 3.080951 4.623815 2.397951 0.000000 40 H 4.991606 6.210277 5.991032 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209569 6.993061 4.582494 5.349227 4.207079 43 H 6.843922 5.658398 6.597547 8.271194 9.357601 44 H 7.145822 8.296364 3.770860 4.608805 6.600538 45 H 7.949303 6.662408 7.477712 9.249064 11.192623 46 H 5.524808 4.943746 4.330730 5.920588 9.461803 47 H 9.685518 8.461778 8.850756 10.690531 13.297020 48 H 7.831985 7.198505 6.433447 8.000940 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131477 0.000000 43 H 10.429483 7.500927 0.000000 44 H 5.513195 4.167609 9.336355 0.000000 45 H 11.601483 9.300115 2.270628 10.388484 0.000000 46 H 8.400354 8.002981 4.771624 7.640002 4.294485 47 H 13.148719 11.257222 4.706579 11.657806 2.462449 48 H 10.447337 10.234760 6.321882 9.311168 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893671 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987440577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-118391.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3357 2815. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000518 -0.000003074 -0.000001892 2 9 0.000000281 -0.000002407 -0.000000522 3 9 -0.000000191 0.000001251 -0.000000146 4 8 -0.000000255 0.000001390 0.000000578 5 7 -0.000000161 -0.000001070 0.000002936 6 7 0.000000014 -0.000000185 -0.000001408 7 7 -0.000000238 0.000000064 0.000003721 8 7 -0.000000216 -0.000001308 0.000004894 9 7 -0.000000327 0.000002765 -0.000000088 10 6 -0.000000062 -0.000000039 0.000000126 11 6 0.000000100 -0.000000389 -0.000001658 12 6 0.000000065 -0.000001340 0.000001308 13 6 -0.000000145 0.000000328 0.000000007 14 6 0.000000054 0.000001033 -0.000002826 15 6 0.000000278 -0.000001169 -0.000001631 16 6 0.000000216 -0.000000849 -0.000000362 17 6 -0.000000132 0.000001890 0.000000431 18 6 0.000000141 -0.000001069 -0.000001292 19 6 0.000000120 -0.000000616 -0.000000296 20 6 -0.000000232 0.000002253 0.000000191 21 6 0.000000150 -0.000002032 0.000003495 22 6 0.000000423 -0.000002873 -0.000001572 23 6 -0.000000107 0.000000960 -0.000000040 24 6 0.000000120 -0.000000304 -0.000001134 25 6 -0.000000314 0.000000221 0.000004966 26 6 0.000000357 -0.000001109 -0.000001363 27 6 -0.000000089 0.000001342 -0.000000730 28 6 0.000000092 -0.000000253 -0.000001242 29 6 -0.000000057 0.000002054 -0.000000272 30 6 -0.000000071 0.000001301 -0.000000621 31 6 -0.000000352 0.000002027 -0.000000279 32 1 0.000000302 -0.000001437 -0.000002109 33 1 0.000000056 -0.000001397 0.000001566 34 1 0.000000241 -0.000002558 0.000000811 35 1 -0.000000071 0.000002000 -0.000002394 36 1 0.000000033 0.000001485 -0.000002859 37 1 0.000000190 0.000000671 -0.000004055 38 1 -0.000000253 0.000001546 0.000001745 39 1 -0.000000367 0.000002879 0.000000516 40 1 0.000000209 -0.000001609 -0.000000567 41 1 -0.000000432 0.000003460 0.000000402 42 1 0.000000166 -0.000003099 0.000003000 43 1 0.000000525 -0.000003723 -0.000001723 44 1 -0.000000488 0.000001036 0.000005843 45 1 0.000000362 -0.000002329 -0.000001818 46 1 -0.000000210 0.000001895 -0.000000396 47 1 0.000000156 -0.000000930 -0.000001343 48 1 -0.000000399 0.000003317 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001603 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 0.000000061 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= 3.96D-11 DEPred=-4.31D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00069 0.00274 0.00401 0.00552 0.00575 Eigenvalues --- 0.00869 0.00924 0.01279 0.01488 0.01506 Eigenvalues --- 0.01582 0.01816 0.01947 0.02089 0.02108 Eigenvalues --- 0.02147 0.02156 0.02183 0.02190 0.02193 Eigenvalues --- 0.02200 0.02210 0.02215 0.02236 0.02258 Eigenvalues --- 0.02261 0.02273 0.02282 0.02306 0.02496 Eigenvalues --- 0.02511 0.02614 0.02688 0.02825 0.04024 Eigenvalues --- 0.04876 0.05161 0.05276 0.05621 0.05644 Eigenvalues --- 0.05726 0.05805 0.06403 0.06745 0.07035 Eigenvalues --- 0.07810 0.08244 0.08403 0.09264 0.12479 Eigenvalues --- 0.14681 0.15009 0.15915 0.15965 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16034 0.16098 0.16148 0.16402 0.17248 Eigenvalues --- 0.17706 0.19610 0.20442 0.21427 0.22014 Eigenvalues --- 0.22488 0.22769 0.23478 0.24001 0.24119 Eigenvalues --- 0.24427 0.24544 0.24906 0.24998 0.25161 Eigenvalues --- 0.25282 0.25677 0.25974 0.26676 0.27644 Eigenvalues --- 0.28352 0.29042 0.29521 0.30743 0.31537 Eigenvalues --- 0.32816 0.33354 0.33948 0.34269 0.34541 Eigenvalues --- 0.34571 0.34585 0.34663 0.34926 0.35151 Eigenvalues --- 0.35467 0.35487 0.35516 0.35583 0.35636 Eigenvalues --- 0.35710 0.35730 0.35927 0.36134 0.36310 Eigenvalues --- 0.37088 0.39739 0.40540 0.42014 0.42610 Eigenvalues --- 0.43016 0.43464 0.44486 0.45977 0.46392 Eigenvalues --- 0.46750 0.46985 0.47333 0.47523 0.47644 Eigenvalues --- 0.48046 0.49640 0.49836 0.50630 0.52552 Eigenvalues --- 0.53139 0.53432 0.54774 0.56828 0.60916 Eigenvalues --- 0.64445 0.66358 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.85822712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53714 0.46286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 -0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 -0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 0.00001 0.00000 -0.00634 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 -0.00000 0.00000 0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 -0.00000 0.00000 0.00000 1.05556 D12 3.12570 -0.00000 -0.00000 0.00000 0.00000 3.12571 D13 1.96474 0.00000 -0.00000 0.00001 0.00000 1.96474 D14 -2.24208 0.00000 -0.00000 0.00001 0.00000 -2.24208 D15 -0.17193 0.00000 -0.00000 0.00001 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D25 3.13192 -0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 -0.00000 0.00001 0.00000 -0.00734 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 -0.00000 0.00001 0.00001 -0.92122 D31 1.23034 0.00000 -0.00000 0.00001 0.00001 1.23035 D32 -3.00301 -0.00000 -0.00000 0.00001 0.00001 -3.00301 D33 -2.98725 0.00000 -0.00000 0.00001 0.00001 -2.98724 D34 -0.83568 0.00000 -0.00000 0.00001 0.00001 -0.83568 D35 1.21415 -0.00000 -0.00000 0.00001 0.00001 1.21416 D36 1.17269 0.00000 -0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 -0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 -0.00000 -0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03994 D49 0.10377 -0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 -0.00000 0.00000 0.00000 -0.93338 D53 2.21033 0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 0.00000 1.10778 D55 -0.99299 -0.00000 0.00000 -0.00000 0.00000 -0.99299 D56 -3.08619 -0.00000 0.00000 -0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02958 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 0.00000 -1.03746 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28075 -0.00000 -0.00000 0.00001 0.00001 -1.28074 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88200 D67 -0.17273 -0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96751 0.00000 0.00000 0.00001 0.00001 2.96751 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00001 -0.00000 0.00548 D86 -3.12611 0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00001 -0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00705 D89 -2.95471 -0.00000 -0.00002 -0.00000 -0.00002 -2.95473 D90 0.18704 -0.00000 -0.00002 -0.00000 -0.00002 0.18702 D91 0.19563 -0.00000 -0.00002 -0.00000 -0.00002 0.19560 D92 -2.94581 -0.00000 -0.00002 -0.00000 -0.00002 -2.94583 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00165 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 0.00000 0.00000 -3.13307 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 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 0.000018 0.000004 NO Predicted change in Energy=-2.032431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752662 -1.558295 2.612185 2 9 0 -3.552790 -0.913460 1.744700 3 9 0 -6.942285 -0.983757 -1.480253 4 8 0 -0.784730 0.299779 -1.228702 5 7 0 -2.195064 2.003851 0.780025 6 7 0 1.567057 -1.040575 0.239575 7 7 0 -1.987659 2.740464 -0.330809 8 7 0 -3.818678 3.468492 0.763982 9 7 0 8.690396 0.793439 -1.725959 10 6 0 -1.505634 -0.182749 -0.121270 11 6 0 -0.868716 -1.542340 0.286341 12 6 0 -1.380637 0.832179 1.040488 13 6 0 -2.976783 -0.398529 -0.489473 14 6 0 -0.781420 -2.492669 -0.910491 15 6 0 0.496266 -1.355271 0.897786 16 6 0 -3.934130 -0.758520 0.456874 17 6 0 -3.422984 -0.244149 -1.802618 18 6 0 2.665669 -0.935752 1.068863 19 6 0 -5.270533 -0.961018 0.160316 20 6 0 -4.755775 -0.438709 -2.153992 21 6 0 -3.296002 2.440600 1.410777 22 6 0 2.411258 -1.178463 2.391187 23 6 0 -5.654900 -0.793792 -1.161560 24 6 0 3.970055 -0.574375 0.482552 25 6 0 -2.984922 3.607711 -0.295454 26 6 0 5.154747 -0.667887 1.224752 27 6 0 4.028572 -0.127869 -0.843744 28 6 0 6.371120 -0.314960 0.662399 29 6 0 5.240754 0.226043 -1.417010 30 6 0 6.415547 0.134408 -0.662827 31 6 0 7.675677 0.499492 -1.251978 32 1 0 -1.522910 -1.974281 1.051103 33 1 0 -0.335045 1.139768 1.120109 34 1 0 -1.708644 0.407012 1.988978 35 1 0 -0.118686 -2.072805 -1.667816 36 1 0 -1.769881 -2.649087 -1.348414 37 1 0 -0.384406 -3.458567 -0.591170 38 1 0 -1.020717 1.236747 -1.346090 39 1 0 -2.697600 0.027128 -2.560610 40 1 0 -5.980164 -1.235924 0.930361 41 1 0 -5.099552 -0.319850 -3.174277 42 1 0 -3.663193 1.988310 2.321572 43 1 0 3.089873 -1.147512 3.230596 44 1 0 -3.107192 4.364426 -1.056875 45 1 0 5.132887 -1.030738 2.246638 46 1 0 3.110551 -0.060603 -1.415547 47 1 0 7.286359 -0.390424 1.238567 48 1 0 5.283779 0.573896 -2.443007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439061 0.000000 3 F 8.734435 4.679096 0.000000 4 O 4.535242 4.239720 6.294937 0.000000 5 N 4.973408 3.359274 6.047377 2.987957 0.000000 6 N 2.561357 5.338014 8.681586 3.079494 4.869720 7 N 5.886417 4.484255 6.303917 2.865343 1.348914 8 N 7.041420 4.498223 5.883540 4.818337 2.186676 9 N 9.346538 12.839571 15.735295 9.500998 11.235581 10 C 3.803131 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118743 6.349891 2.386590 3.818167 12 C 3.568692 2.874269 6.370533 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827390 14 C 3.954201 4.150233 6.368493 2.810522 5.007486 15 C 1.745314 4.160206 7.818256 2.983637 4.305906 16 C 5.220251 1.352006 3.584996 3.725572 3.280163 17 C 6.217192 3.612242 3.610599 2.754201 3.637490 18 C 2.535547 6.255117 9.940477 4.325575 5.687831 19 C 6.530488 2.337343 2.342379 4.862243 4.316595 20 C 7.369721 4.107598 2.351984 4.143757 4.596933 21 C 5.816031 3.380409 5.777514 4.225689 1.341887 22 C 1.715825 6.004835 10.124956 5.050063 5.825905 23 C 7.475457 3.588807 1.339781 4.991889 4.854587 24 C 3.981840 7.635522 11.095015 5.128403 6.689128 25 C 7.007961 4.992563 6.176249 4.080957 2.086359 26 C 4.700654 8.726503 12.399799 6.498707 7.832987 27 C 4.972037 8.049488 11.022586 4.847572 6.776025 28 C 6.075740 10.000679 13.501297 7.427002 8.875260 29 C 6.289773 9.413889 12.243123 6.028877 7.954807 30 C 6.757161 10.308345 13.429451 7.224372 8.928565 31 C 8.191116 11.707049 14.694794 8.462796 10.189390 32 H 2.790743 2.393080 6.062882 3.303599 4.043613 33 H 3.269394 3.867783 7.411267 2.534701 2.078935 34 H 3.210739 2.281271 6.431237 3.349415 2.061084 35 H 4.397996 4.978194 6.912504 2.503116 5.188679 36 H 4.820725 3.969700 5.435482 3.111377 5.134283 37 H 3.894283 4.687485 7.065474 3.832997 5.915798 38 H 5.159949 4.537375 6.325632 0.973334 2.547136 39 H 6.416828 4.489070 4.495154 2.346783 3.914053 40 H 6.947186 2.580557 2.607744 5.832021 4.984548 41 H 8.322578 5.190490 2.589624 4.773563 5.428825 42 H 5.671211 2.960614 5.834338 4.872487 2.128852 43 H 2.452291 6.810848 11.084364 6.082149 6.623214 44 H 7.964866 5.991950 6.594714 4.684517 3.127058 45 H 4.426998 8.700959 12.637314 6.990455 8.065889 46 H 4.901566 7.423924 10.095341 3.916376 6.101808 47 H 6.777902 10.863558 14.498219 8.467956 9.789801 48 H 7.115633 9.891111 12.362437 6.194875 8.268362 6 7 8 9 10 6 N 0.000000 7 N 5.220881 0.000000 8 N 7.043637 2.254157 0.000000 9 N 7.613730 10.943409 13.031985 0.000000 10 C 3.210530 2.970090 4.411962 10.367593 0.000000 11 C 2.487357 4.469376 5.834283 10.043995 1.555731 12 C 3.582955 2.427032 3.601478 10.444158 1.547703 13 C 4.646527 3.294969 4.151360 11.792911 1.531801 14 C 2.991082 5.401548 6.896682 10.058767 2.546190 15 C 1.295712 4.945136 6.473433 8.868188 2.533946 16 C 5.512697 4.080697 4.239726 12.905502 2.561904 17 C 5.450261 3.624127 4.530752 12.157978 2.550868 18 C 1.380455 6.093202 7.844557 6.862832 4.402636 19 C 6.838512 4.971865 4.700304 14.196608 3.854796 20 C 6.787460 4.592777 4.965777 13.509289 3.841990 21 C 6.094229 2.198818 1.322156 12.499039 3.526265 22 C 2.315410 6.489817 7.940661 7.763173 4.758774 23 C 7.360757 5.160404 5.024588 14.443869 4.321109 24 C 2.459833 6.866154 8.779996 5.387955 5.522784 25 C 6.527888 1.322082 1.355335 12.094607 4.072618 26 C 3.739116 8.065394 9.891627 4.831457 6.812328 27 C 2.840012 6.684720 8.780543 4.833188 5.581435 28 C 4.876917 8.954958 10.869996 3.508823 7.916746 29 C 4.224292 7.729948 9.866282 3.509617 6.881846 30 C 5.069790 8.804296 10.857774 2.596056 7.946004 31 C 6.473931 9.962458 12.041564 1.157893 9.275798 32 H 3.328405 4.935027 5.914116 10.940016 2.141108 33 H 3.024438 2.720024 4.205411 9.469880 2.158785 34 H 3.985741 3.302160 3.914782 11.049439 2.200495 35 H 2.746883 5.333686 7.092923 9.263835 2.808512 36 H 4.030407 5.489099 6.788560 11.018662 2.767405 37 H 3.216369 6.408291 7.849510 10.085600 3.494129 38 H 3.794351 2.055952 4.154717 9.728644 1.936569 39 H 5.212324 3.583046 4.914540 11.444227 2.723088 40 H 7.581285 5.774280 5.179888 15.046583 4.715562 41 H 7.524461 5.209100 5.612670 13.910417 4.717616 42 H 6.392524 3.226186 2.154345 13.054554 3.916125 43 H 3.358067 7.319925 8.667166 7.726615 5.769269 44 H 7.262466 2.101851 2.150449 12.344338 4.910921 45 H 4.091888 8.459750 10.127777 5.636046 7.099017 46 H 2.466201 5.917295 8.075832 5.653354 4.795752 47 H 5.842183 9.913265 11.765981 3.487301 8.898957 48 H 4.859711 7.875862 10.075623 3.488178 7.215200 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063053 0.000000 15 C 1.507327 2.885839 3.860299 2.489180 0.000000 16 C 3.168630 3.064515 1.393441 3.849225 4.492095 17 C 3.545889 3.662364 1.395449 3.581841 4.887462 18 C 3.670446 4.415765 5.878289 4.268988 2.216207 19 C 4.441824 4.372819 2.449470 4.862582 5.827114 20 C 4.720429 4.817822 2.436607 4.643333 6.143074 21 C 4.797904 2.528389 3.431254 6.004044 5.390092 22 C 3.914207 4.499504 6.159341 4.777176 2.434893 23 C 5.056115 5.075640 2.789309 5.167206 6.510991 24 C 4.938538 5.560539 7.016716 5.310078 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178485 26 C 6.158522 6.707861 8.314620 6.567128 4.720259 27 C 5.221231 5.807889 7.019528 5.360295 4.125122 28 C 7.352762 7.845293 9.418975 7.640368 5.970893 29 C 6.584392 7.088690 8.293270 6.626805 5.510808 30 C 7.534779 8.010534 9.409035 7.665456 6.300202 31 C 8.918642 9.347883 10.717405 8.977313 7.720465 32 H 1.095172 2.810084 2.640098 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185353 2.639265 34 H 2.721107 1.089949 2.898239 4.204142 3.026213 35 H 2.159321 4.167297 3.515738 1.090433 2.734105 36 H 2.170118 4.239997 2.694328 1.092382 3.443079 37 H 2.162523 4.697370 4.011806 1.092037 2.723312 38 H 3.226649 2.447237 2.689631 3.762386 3.748969 39 H 3.730037 3.917959 2.132777 3.569876 4.906354 40 H 5.160964 5.044286 3.425997 5.656419 6.477611 41 H 5.600923 5.737748 3.423524 5.337802 6.997641 42 H 4.941331 2.861446 3.751017 6.231373 5.523386 43 H 4.949238 5.357352 7.155712 5.826230 3.494563 44 H 6.457932 4.456084 4.798405 7.242263 7.037083 45 H 6.334331 6.881225 8.582117 6.861759 4.839730 46 H 4.574553 5.196146 6.166639 4.617084 3.723192 47 H 8.290893 8.755045 10.407607 8.609701 6.866763 48 H 7.055565 7.524353 8.543933 6.966999 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630482 6.767231 0.000000 19 C 1.383808 2.789345 7.988078 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398751 4.189261 6.859896 4.127158 4.809255 22 C 6.646944 7.245641 1.368274 8.002124 8.518935 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906371 7.745196 1.475051 9.254285 9.116462 25 C 4.531111 4.159359 7.377913 5.128842 4.792035 26 C 9.121706 9.106151 2.508298 10.483578 10.473150 27 C 8.092833 7.513897 2.483595 9.390188 8.886964 28 C 10.316838 10.099791 3.779016 11.670371 11.478465 29 C 9.415907 8.685052 3.763030 10.695056 10.045677 30 C 10.448295 9.911565 4.266800 11.766137 11.284966 31 C 11.802135 11.137167 5.704946 13.104656 12.499394 32 H 2.764989 3.840229 4.315443 3.983074 4.804377 33 H 4.122716 4.471345 3.648930 5.449178 5.723127 34 H 2.942549 4.211789 4.667359 4.231142 5.211953 35 H 4.560621 3.778960 4.066317 5.578500 4.940570 36 H 3.393711 2.953434 5.334122 4.168980 3.801353 37 H 4.581395 4.586179 4.292233 5.538656 5.538124 38 H 3.964814 2.858734 4.913368 5.016011 4.172592 39 H 3.354319 1.083662 6.547127 3.872964 2.149052 40 H 2.153685 3.871946 8.652151 1.082645 3.412905 41 H 3.838738 2.167502 8.870301 3.399977 1.083186 42 H 3.331002 4.695797 7.083355 3.994134 5.207189 43 H 7.561843 8.280496 2.213115 8.908299 9.542033 44 H 5.405538 4.679190 8.120133 5.875538 5.195343 45 H 9.245980 9.498322 2.735569 10.610784 10.839819 46 H 7.322607 6.547563 2.671348 8.575351 7.909952 47 H 11.253706 11.133743 4.655852 12.616011 12.510987 48 H 9.754716 8.768524 4.633225 10.978468 10.094630 21 22 23 24 25 21 C 0.000000 22 C 6.828736 0.000000 23 C 4.758425 8.822295 0.000000 24 C 7.921316 2.537254 9.766832 0.000000 25 C 2.090488 7.697029 5.220359 8.152720 0.000000 26 C 9.006245 3.024564 11.070628 1.401107 9.319119 27 C 8.082653 3.766195 9.711544 1.400661 7.965192 28 C 10.080001 4.406228 12.172972 2.421726 10.190209 29 C 9.261579 4.947833 10.946259 2.421504 8.964113 30 C 10.194731 5.204321 12.116351 2.791899 10.028341 31 C 11.455824 6.618330 13.393470 4.230062 11.145598 32 H 4.771205 4.231646 4.833506 5.696985 5.925312 33 H 3.247140 3.812087 6.102911 4.677462 3.887983 34 H 2.643767 4.432730 5.190449 5.956514 4.134245 35 H 6.320118 4.865796 5.704545 4.856663 6.508989 36 H 5.987244 5.799076 4.309339 6.372106 6.460075 37 H 6.876434 4.680713 5.933336 5.332239 7.535410 38 H 3.771803 5.619513 5.062884 5.615327 3.253215 39 H 4.685599 7.216244 3.372961 7.353929 4.246652 40 H 4.577375 8.517821 2.162733 9.982236 5.825366 41 H 5.647619 9.387432 2.141042 9.782380 5.308957 42 H 1.081177 6.850712 4.882539 8.259287 3.151401 43 H 7.547562 1.079854 9.792202 2.941930 8.482235 44 H 3.134655 8.547867 5.754040 8.766357 1.080431 45 H 9.153962 2.729465 11.315843 2.161584 9.688976 46 H 7.435593 4.028628 8.799727 2.146040 7.201800 47 H 10.955853 5.071109 13.168124 3.406358 11.128231 48 H 9.588997 5.889955 11.098080 3.406361 9.065729 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149686 8.075899 7.528622 8.390663 33 H 5.780690 4.950230 6.877382 6.193658 7.054084 34 H 6.988961 6.420752 8.219710 7.741294 8.550372 35 H 6.176555 4.654205 7.116003 5.837054 6.969791 36 H 7.648321 6.342972 8.704448 7.577604 8.672895 37 H 6.462792 5.534593 7.555848 6.775012 7.691162 38 H 6.955085 5.254507 7.815438 6.342915 7.548511 39 H 8.744791 6.943562 9.630498 8.022771 9.309272 40 H 11.153276 10.224971 12.388470 11.556665 12.572578 41 H 11.163478 9.422893 12.095306 10.502758 11.794543 42 H 9.274398 8.582581 10.428104 9.816459 10.673546 43 H 2.918416 4.303611 4.249160 5.302187 5.278463 44 H 9.939297 8.434765 10.709386 9.324382 10.427410 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799885 0.000000 33 H 8.379047 3.333629 0.000000 34 H 9.928637 2.566060 1.782873 0.000000 35 H 8.218377 3.061711 4.259103 4.695700 0.000000 36 H 9.956979 2.504803 4.744237 4.525669 1.777798 37 H 9.003768 2.489248 4.906689 4.832543 1.774855 38 H 8.728097 4.038494 2.561579 3.504908 3.445330 39 H 10.466162 4.293018 4.513018 4.671305 3.443487 40 H 13.937585 4.519609 6.127584 4.697424 6.465897 41 H 12.945001 5.777833 6.578205 6.219791 5.491021 42 H 11.981520 4.679426 3.638696 2.536017 6.706071 43 H 6.620853 5.168317 4.627728 5.194606 5.928360 44 H 11.456267 6.865327 4.777288 5.185969 7.123366 45 H 4.587777 6.827826 5.989862 6.995717 6.632335 46 H 4.602265 5.587081 4.443261 5.918960 3.813209 47 H 2.673263 8.952484 7.774401 9.061407 8.130938 48 H 2.673062 8.064306 6.677364 8.280357 6.065689 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957393 4.797996 0.000000 39 H 3.080943 4.623811 2.397953 0.000000 40 H 4.991625 6.210290 5.991031 4.955543 0.000000 41 H 4.454866 6.225479 4.733093 2.503269 4.296828 42 H 6.209579 6.993066 4.582496 5.349233 4.207078 43 H 6.843922 5.658400 6.597552 8.271197 9.357589 44 H 7.145820 8.296364 3.770861 4.608810 6.600530 45 H 7.949319 6.662435 7.477702 9.249067 11.192613 46 H 5.524796 4.943731 4.330740 5.920598 9.461805 47 H 9.685532 8.461801 8.850743 10.690535 13.297011 48 H 7.831978 7.198499 6.433449 8.000951 11.896700 41 42 43 44 45 41 H 0.000000 42 H 6.131483 0.000000 43 H 10.429483 7.500908 0.000000 44 H 5.513196 4.167609 9.336353 0.000000 45 H 11.601487 9.300070 2.270620 10.388450 0.000000 46 H 8.400365 8.002981 4.771629 7.640016 4.294485 47 H 13.148726 11.257174 4.706576 11.657768 2.462448 48 H 10.447350 10.234749 6.321886 9.311169 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2993419015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000521 -0.000003390 -0.000001866 2 9 0.000000319 -0.000002459 -0.000000490 3 9 -0.000000132 0.000001221 -0.000000154 4 8 -0.000000139 0.000001451 0.000000606 5 7 -0.000000140 -0.000001256 0.000002901 6 7 0.000000116 -0.000000278 -0.000001390 7 7 -0.000000055 0.000000524 0.000004028 8 7 0.000000031 -0.000001111 0.000005038 9 7 -0.000000338 0.000002668 -0.000000119 10 6 -0.000000038 0.000000055 0.000000063 11 6 0.000000175 -0.000000464 -0.000001644 12 6 0.000000103 -0.000001370 0.000001304 13 6 -0.000000058 0.000000323 0.000000035 14 6 0.000000068 0.000001025 -0.000002805 15 6 0.000000228 -0.000000832 -0.000001593 16 6 0.000000120 -0.000000844 -0.000000349 17 6 -0.000000223 0.000001936 0.000000306 18 6 0.000000234 -0.000001299 -0.000001445 19 6 0.000000078 -0.000000647 -0.000000357 20 6 -0.000000265 0.000002238 0.000000222 21 6 -0.000000063 -0.000002086 0.000003396 22 6 0.000000329 -0.000002474 -0.000001603 23 6 -0.000000095 0.000000943 -0.000000001 24 6 0.000000135 -0.000000299 -0.000001120 25 6 -0.000000624 -0.000000102 0.000004578 26 6 0.000000183 -0.000001128 -0.000001418 27 6 -0.000000135 0.000001353 -0.000000551 28 6 0.000000102 -0.000000429 -0.000001077 29 6 -0.000000320 0.000002155 -0.000000358 30 6 -0.000000165 0.000001231 -0.000000567 31 6 -0.000000034 0.000002204 -0.000000387 32 1 0.000000294 -0.000001424 -0.000002059 33 1 0.000000073 -0.000001429 0.000001565 34 1 0.000000235 -0.000002584 0.000000842 35 1 -0.000000086 0.000001992 -0.000002383 36 1 0.000000007 0.000001494 -0.000002869 37 1 0.000000170 0.000000661 -0.000004046 38 1 -0.000000300 0.000001528 0.000001766 39 1 -0.000000375 0.000002920 0.000000534 40 1 0.000000230 -0.000001634 -0.000000575 41 1 -0.000000419 0.000003460 0.000000413 42 1 0.000000161 -0.000003141 0.000002994 43 1 0.000000516 -0.000003704 -0.000001707 44 1 -0.000000476 0.000001064 0.000005869 45 1 0.000000397 -0.000002407 -0.000001859 46 1 -0.000000191 0.000001982 -0.000000377 47 1 0.000000222 -0.000001027 -0.000001371 48 1 -0.000000377 0.000003390 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000093 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= -2.41D-11 DEPred=-2.03D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00196 0.00250 0.00332 0.00481 0.00582 Eigenvalues --- 0.00860 0.00917 0.01241 0.01466 0.01507 Eigenvalues --- 0.01603 0.01817 0.01946 0.02089 0.02107 Eigenvalues --- 0.02147 0.02156 0.02184 0.02190 0.02195 Eigenvalues --- 0.02200 0.02210 0.02215 0.02236 0.02258 Eigenvalues --- 0.02264 0.02273 0.02282 0.02304 0.02482 Eigenvalues --- 0.02504 0.02608 0.02729 0.02798 0.04019 Eigenvalues --- 0.04870 0.05153 0.05250 0.05595 0.05641 Eigenvalues --- 0.05723 0.05791 0.06236 0.06659 0.07070 Eigenvalues --- 0.07776 0.08222 0.08388 0.09255 0.12474 Eigenvalues --- 0.14502 0.14759 0.15873 0.15959 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16029 0.16093 0.16110 0.16339 0.17215 Eigenvalues --- 0.17637 0.19356 0.20393 0.21284 0.22011 Eigenvalues --- 0.22473 0.22743 0.23459 0.23940 0.24058 Eigenvalues --- 0.24308 0.24498 0.24896 0.24994 0.25173 Eigenvalues --- 0.25279 0.25645 0.25970 0.26686 0.27626 Eigenvalues --- 0.28114 0.29078 0.29526 0.30685 0.31517 Eigenvalues --- 0.32727 0.32944 0.33980 0.34235 0.34479 Eigenvalues --- 0.34563 0.34580 0.34646 0.34919 0.35138 Eigenvalues --- 0.35464 0.35484 0.35507 0.35558 0.35629 Eigenvalues --- 0.35709 0.35734 0.35928 0.36117 0.36272 Eigenvalues --- 0.37060 0.39759 0.40394 0.42038 0.42592 Eigenvalues --- 0.42963 0.43395 0.44395 0.45964 0.46193 Eigenvalues --- 0.46743 0.46904 0.47316 0.47519 0.47647 Eigenvalues --- 0.48051 0.49362 0.49637 0.50331 0.52391 Eigenvalues --- 0.53009 0.53387 0.54726 0.56835 0.60781 Eigenvalues --- 0.64189 0.65965 1.29759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.05271420D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48018 0.51982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 -0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 -0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 -0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 -0.00000 0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00001 3.02885 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00001 -1.02081 D11 1.05556 -0.00000 -0.00000 -0.00000 -0.00001 1.05555 D12 3.12571 -0.00000 -0.00000 -0.00000 -0.00001 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 -0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 -0.00000 -0.00001 -0.00001 -0.92123 D31 1.23035 -0.00000 -0.00000 -0.00001 -0.00001 1.23034 D32 -3.00301 0.00000 -0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98724 -0.00000 -0.00000 -0.00001 -0.00001 -2.98725 D34 -0.83568 -0.00000 -0.00000 -0.00001 -0.00001 -0.83569 D35 1.21416 -0.00000 -0.00000 -0.00001 -0.00001 1.21415 D36 1.17270 -0.00000 -0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 -0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 -0.00000 -0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93338 -0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 -0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 -0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 -0.00000 -0.00000 -3.12667 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 0.00000 -0.00000 -0.00000 -0.00000 -1.03746 D63 1.86220 0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28074 -0.00000 -0.00000 -0.00000 -0.00001 -1.28075 D65 -2.25825 0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88200 -0.00000 -0.00000 -0.00000 -0.00001 0.88199 D67 -0.17273 0.00000 0.00000 -0.00000 -0.00000 -0.17273 D68 2.96751 -0.00000 -0.00000 -0.00000 -0.00001 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00548 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00001 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95473 0.00000 0.00001 -0.00000 0.00001 -2.95472 D90 0.18702 0.00000 0.00001 -0.00000 0.00001 0.18703 D91 0.19560 0.00000 0.00001 -0.00000 0.00001 0.19561 D92 -2.94583 0.00000 0.00001 -0.00001 0.00001 -2.94583 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13307 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 -0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 -0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.652886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558274 2.612194 2 9 0 -3.552799 -0.913474 1.744694 3 9 0 -6.942272 -0.983779 -1.480283 4 8 0 -0.784726 0.299798 -1.228684 5 7 0 -2.195084 2.003856 0.780038 6 7 0 1.567060 -1.040563 0.239580 7 7 0 -1.987669 2.740477 -0.330789 8 7 0 -3.818710 3.468483 0.763980 9 7 0 8.690404 0.793392 -1.725986 10 6 0 -1.505635 -0.182738 -0.121259 11 6 0 -0.868713 -1.542327 0.286353 12 6 0 -1.380653 0.832187 1.040503 13 6 0 -2.976780 -0.398525 -0.489472 14 6 0 -0.781416 -2.492656 -0.910478 15 6 0 0.496270 -1.355253 0.897795 16 6 0 -3.934131 -0.758530 0.456866 17 6 0 -3.422974 -0.244141 -1.802619 18 6 0 2.665675 -0.935740 1.068866 19 6 0 -5.270530 -0.961037 0.160297 20 6 0 -4.755761 -0.438708 -2.154004 21 6 0 -3.296034 2.440591 1.410776 22 6 0 2.411266 -1.178442 2.391192 23 6 0 -5.654890 -0.793805 -1.161580 24 6 0 3.970061 -0.574373 0.482550 25 6 0 -2.984942 3.607713 -0.295444 26 6 0 5.154755 -0.667894 1.224745 27 6 0 4.028576 -0.127868 -0.843746 28 6 0 6.371129 -0.314980 0.662385 29 6 0 5.240759 0.226033 -1.417019 30 6 0 6.415554 0.134387 -0.662841 31 6 0 7.675686 0.499457 -1.251999 32 1 0 -1.522904 -1.974268 1.051116 33 1 0 -0.335062 1.139781 1.120134 34 1 0 -1.708665 0.407015 1.988989 35 1 0 -0.118684 -2.072791 -1.667805 36 1 0 -1.769877 -2.649079 -1.348399 37 1 0 -0.384397 -3.458552 -0.591157 38 1 0 -1.020717 1.236765 -1.346070 39 1 0 -2.697588 0.027147 -2.560605 40 1 0 -5.980164 -1.235953 0.930337 41 1 0 -5.099533 -0.319846 -3.174290 42 1 0 -3.663234 1.988293 2.321564 43 1 0 3.089882 -1.147490 3.230599 44 1 0 -3.107208 4.364431 -1.056863 45 1 0 5.132897 -1.030746 2.246631 46 1 0 3.110553 -0.060594 -1.415546 47 1 0 7.286370 -0.390452 1.238549 48 1 0 5.283783 0.573885 -2.443016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439074 0.000000 3 F 8.734445 4.679096 0.000000 4 O 4.535235 4.239720 6.294938 0.000000 5 N 4.973411 3.359280 6.047379 2.987956 0.000000 6 N 2.561357 5.338021 8.681583 3.079491 4.869734 7 N 5.886414 4.484264 6.303928 2.865345 1.348914 8 N 7.041426 4.498228 5.883535 4.818333 2.186676 9 N 9.346538 12.839588 15.735287 9.501002 11.235623 10 C 3.803131 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568694 2.874271 6.370534 2.405780 1.450499 13 C 4.987399 2.363994 4.129086 2.416442 2.827391 14 C 3.954201 4.150219 6.368480 2.810528 5.007487 15 C 1.745314 4.160212 7.818257 2.983631 4.305910 16 C 5.220261 1.352006 3.584996 3.725572 3.280167 17 C 6.217195 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255130 9.940478 4.325570 5.687848 19 C 6.530499 2.337343 2.342379 4.862243 4.316600 20 C 7.369727 4.107598 2.351984 4.143758 4.596932 21 C 5.816041 3.380412 5.777507 4.225685 1.341887 22 C 1.715825 6.004850 10.124962 5.050055 5.825915 23 C 7.475466 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635536 11.095013 5.128400 6.689153 25 C 7.007961 4.992570 6.176253 4.080955 2.086360 26 C 4.700654 8.726520 12.399799 6.498706 7.833017 27 C 4.972037 8.049500 11.022580 4.847572 6.776051 28 C 6.075740 10.000696 13.501295 7.427002 8.875294 29 C 6.289773 9.413902 12.243115 6.028879 7.954839 30 C 6.757161 10.308360 13.429446 7.224373 8.928600 31 C 8.191117 11.707066 14.694787 8.462799 10.189430 32 H 2.790743 2.393075 6.062887 3.303600 4.043610 33 H 3.269389 3.867785 7.411268 2.534702 2.078935 34 H 3.210749 2.281272 6.431236 3.349415 2.061084 35 H 4.397997 4.978183 6.912486 2.503122 5.188682 36 H 4.820725 3.969680 5.435465 3.111387 5.134281 37 H 3.894283 4.687471 7.065463 3.833002 5.915798 38 H 5.159941 4.537377 6.325634 0.973334 2.547136 39 H 6.416828 4.489070 4.495154 2.346784 3.914049 40 H 6.947200 2.580557 2.607744 5.832022 4.984554 41 H 8.322582 5.190490 2.589625 4.773563 5.428823 42 H 5.671226 2.960613 5.834323 4.872482 2.128852 43 H 2.452291 6.810865 11.084373 6.082141 6.623224 44 H 7.964865 5.991958 6.594722 4.684516 3.127058 45 H 4.426998 8.700977 12.637317 6.990452 8.065916 46 H 4.901565 7.423932 10.095332 3.916375 6.101829 47 H 6.777902 10.863578 14.498218 8.467956 9.789838 48 H 7.115633 9.891123 12.362426 6.194879 8.268394 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613729 10.943444 13.032037 0.000000 10 C 3.210534 2.970092 4.411958 10.367604 0.000000 11 C 2.487357 4.469378 5.834280 10.043994 1.555731 12 C 3.582971 2.427032 3.601478 10.444192 1.547703 13 C 4.646528 3.294975 4.151354 11.792915 1.531801 14 C 2.991078 5.401553 6.896677 10.058754 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080706 4.239726 12.905510 2.561904 17 C 5.450258 3.624131 4.530741 12.157972 2.550868 18 C 1.380455 6.093211 7.844576 6.862832 4.402640 19 C 6.838512 4.971875 4.700304 14.196611 3.854796 20 C 6.787455 4.592784 4.965766 13.509280 3.841990 21 C 6.094245 2.198818 1.322156 12.499090 3.526261 22 C 2.315410 6.489818 7.940675 7.763173 4.758776 23 C 7.360754 5.160414 5.024583 14.443864 4.321109 24 C 2.459833 6.866171 8.780025 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094651 4.072617 26 C 3.739115 8.065415 9.891663 4.831458 6.812335 27 C 2.840012 6.684739 8.780571 4.833188 5.581442 28 C 4.876916 8.954983 10.870038 3.508823 7.916755 29 C 4.224292 7.729974 9.866317 3.509617 6.881854 30 C 5.069789 8.804324 10.857816 2.596056 7.946013 31 C 6.473930 9.962491 12.041612 1.157893 9.275808 32 H 3.328404 4.935027 5.914111 10.940014 2.141108 33 H 3.024458 2.720022 4.205413 9.469923 2.158785 34 H 3.985761 3.302160 3.914782 11.049478 2.200495 35 H 2.746880 5.333692 7.092918 9.263824 2.808512 36 H 4.030404 5.489106 6.788551 11.018651 2.767406 37 H 3.216362 6.408295 7.849504 10.085578 3.494129 38 H 3.794351 2.055953 4.154713 9.728658 1.936569 39 H 5.212319 3.583046 4.914527 11.444216 2.723089 40 H 7.581287 5.774292 5.179891 15.046590 4.715562 41 H 7.524454 5.209105 5.612657 13.910401 4.717616 42 H 6.392543 3.226186 2.154345 13.054610 3.916119 43 H 3.358067 7.319925 8.667183 7.726617 5.769270 44 H 7.262473 2.101851 2.150449 12.344379 4.910920 45 H 4.091887 8.459768 10.127812 5.636046 7.099023 46 H 2.466201 5.917311 8.075853 5.653354 4.795757 47 H 5.842182 9.913292 11.766028 3.487301 8.898966 48 H 4.859711 7.875890 10.075658 3.488178 7.215208 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849212 4.492098 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372821 2.449471 4.862568 5.827117 20 C 4.720430 4.817822 2.436607 4.643326 6.143074 21 C 4.797901 2.528389 3.431246 6.004037 5.390098 22 C 3.914207 4.499515 6.159345 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167194 6.510992 24 C 4.938538 5.560562 7.016719 5.310072 3.584610 25 C 5.598199 3.473046 4.010942 6.515236 6.178486 26 C 6.158521 6.707887 8.314624 6.567119 4.720259 27 C 5.221232 5.807914 7.019529 5.360289 4.125122 28 C 7.352761 7.845322 9.418979 7.640358 5.970893 29 C 6.584392 7.088718 8.293272 6.626797 5.510808 30 C 7.534778 8.010565 9.409038 7.665446 6.300202 31 C 8.918641 9.347916 10.717409 8.977301 7.720465 32 H 1.095172 2.810078 2.640102 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185358 2.639270 34 H 2.721107 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167301 3.515729 1.090433 2.734105 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762392 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044289 3.425997 5.656402 6.477614 41 H 5.600924 5.737747 3.423524 5.337798 6.997639 42 H 4.941327 2.861446 3.751005 6.231362 5.523395 43 H 4.949238 5.357361 7.155716 5.826229 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334329 6.881249 8.582123 6.861750 4.839729 46 H 4.574554 5.196168 6.166639 4.617081 3.723192 47 H 8.290891 8.755076 10.407612 8.609690 6.866762 48 H 7.055565 7.524382 8.543934 6.966992 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767228 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398748 4.189249 6.859919 4.127155 4.809244 22 C 6.646954 7.245641 1.368274 8.002133 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745193 1.475051 9.254289 9.116457 25 C 4.531115 4.159354 7.377925 5.128848 4.792032 26 C 9.121716 9.106148 2.508298 10.483585 10.473147 27 C 8.092838 7.513891 2.483595 9.390189 8.886956 28 C 10.316848 10.099788 3.779016 11.670377 11.478460 29 C 9.415912 8.685045 3.763030 10.695057 10.045668 30 C 10.448302 9.911559 4.266800 11.766141 11.284958 31 C 11.802143 11.137161 5.704946 13.104660 12.499385 32 H 2.764990 3.840236 4.315443 3.983076 4.804384 33 H 4.122717 4.471345 3.648950 5.449180 5.723127 34 H 2.942549 4.211788 4.667383 4.231142 5.211951 35 H 4.560608 3.778950 4.066314 5.578483 4.940556 36 H 3.393693 2.953434 5.334119 4.168959 3.801347 37 H 4.581384 4.586178 4.292226 5.538642 5.538120 38 H 3.964815 2.858733 4.913367 5.016013 4.172592 39 H 3.354319 1.083662 6.547121 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330993 4.695782 7.083382 3.994122 5.207173 43 H 7.561854 8.280496 2.213115 8.908311 9.542035 44 H 5.405544 4.679188 8.120142 5.875547 5.195344 45 H 9.245991 9.498321 2.735570 10.610793 10.839818 46 H 7.322609 6.547555 2.671348 8.575350 7.909942 47 H 11.253717 11.133740 4.655852 12.616019 12.510982 48 H 9.754720 8.768516 4.633224 10.978467 10.094618 21 22 23 24 25 21 C 0.000000 22 C 6.828754 0.000000 23 C 4.758417 8.822301 0.000000 24 C 7.921348 2.537254 9.766831 0.000000 25 C 2.090488 7.697035 5.220361 8.152741 0.000000 26 C 9.006283 3.024565 11.070629 1.401107 9.319145 27 C 8.082684 3.766195 9.711540 1.400661 7.965215 28 C 10.080045 4.406229 12.172972 2.421726 10.190242 29 C 9.261616 4.947833 10.946254 2.421504 8.964142 30 C 10.194774 5.204322 12.116348 2.791899 10.028375 31 C 11.455872 6.618330 13.393466 4.230062 11.145638 32 H 4.771198 4.231646 4.833511 5.696985 5.925310 33 H 3.247143 3.812094 6.102912 4.677491 3.887983 34 H 2.643767 4.432749 5.190448 5.956543 4.134246 35 H 6.320114 4.865795 5.704528 4.856657 6.508989 36 H 5.987232 5.799075 4.309323 6.372100 6.460073 37 H 6.876428 4.680709 5.933325 5.332227 7.535409 38 H 3.771799 5.619507 5.062885 5.615330 3.253212 39 H 4.685586 7.216240 3.372961 7.353921 4.246643 40 H 4.577374 8.517834 2.162733 9.982243 5.825375 41 H 5.647606 9.387432 2.141042 9.782371 5.308952 42 H 1.081177 6.850737 4.882525 8.259323 3.151402 43 H 7.547583 1.079854 9.792210 2.941930 8.482242 44 H 3.134655 8.547870 5.754046 8.766374 1.080431 45 H 9.154000 2.729467 11.315846 2.161584 9.689002 46 H 7.435616 4.028627 8.799720 2.146040 7.201817 47 H 10.955900 5.071110 13.168125 3.406358 11.128267 48 H 9.589033 5.889954 11.098072 3.406361 9.065759 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528622 8.390661 33 H 5.780721 4.950263 6.877417 6.193695 7.054122 34 H 6.988994 6.420781 8.219746 7.741326 8.550407 35 H 6.176548 4.654199 7.115994 5.837047 6.969782 36 H 7.648313 6.342968 8.704439 7.577598 8.672886 37 H 6.462777 5.534582 7.555829 6.774998 7.691144 38 H 6.955090 5.254514 7.815446 6.342924 7.548521 39 H 8.744784 6.943552 9.630490 8.022761 9.309262 40 H 11.153286 10.224975 12.388480 11.556669 12.572584 41 H 11.163470 9.422880 12.095296 10.502743 11.794530 42 H 9.274442 8.582615 10.428153 9.816499 10.673594 43 H 2.918418 4.303611 4.249162 5.302187 5.278464 44 H 9.939319 8.434784 10.709415 9.324409 10.427441 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379088 3.333622 0.000000 34 H 9.928674 2.566052 1.782873 0.000000 35 H 8.218367 3.061711 4.259113 4.695703 0.000000 36 H 9.956969 2.504803 4.744240 4.525663 1.777798 37 H 9.003748 2.489248 4.906692 4.832541 1.774855 38 H 8.728109 4.038493 2.561580 3.504908 3.445336 39 H 10.466151 4.293026 4.513017 4.671303 3.443483 40 H 13.937592 4.519609 6.127586 4.697425 6.465879 41 H 12.944986 5.777841 6.578204 6.219789 5.491008 42 H 11.981573 4.679417 3.638699 2.536018 6.706064 43 H 6.620854 5.168317 4.627733 5.194625 5.928360 44 H 11.456304 6.865327 4.777288 5.185970 7.123367 45 H 4.587778 6.827823 5.989888 6.995748 6.632328 46 H 4.602265 5.587082 4.443291 5.918984 3.813206 47 H 2.673263 8.952481 7.774437 9.061444 8.130928 48 H 2.673062 8.064305 6.677402 8.280388 6.065681 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.798000 0.000000 39 H 3.080954 4.623816 2.397950 0.000000 40 H 4.991601 6.210274 5.991033 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209561 6.993056 4.582492 5.349218 4.207070 43 H 6.843921 5.658397 6.597545 8.271193 9.357605 44 H 7.145822 8.296364 3.770860 4.608803 6.600542 45 H 7.949310 6.662419 7.477705 9.249062 11.192625 46 H 5.524794 4.943724 4.330746 5.920587 9.461806 47 H 9.685521 8.461781 8.850751 10.690528 13.297022 48 H 7.831972 7.198485 6.433460 8.000939 11.896702 41 42 43 44 45 41 H 0.000000 42 H 6.131465 0.000000 43 H 10.429483 7.500937 0.000000 44 H 5.513195 4.167609 9.336355 0.000000 45 H 11.601482 9.300114 2.270624 10.388471 0.000000 46 H 8.400351 8.003007 4.771628 7.640030 4.294486 47 H 13.148716 11.257228 4.706579 11.657800 2.462449 48 H 10.447333 10.234788 6.321885 9.311197 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893672 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985619296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2990. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1447 733. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000414 -0.000003017 -0.000001846 2 9 0.000000302 -0.000002411 -0.000000482 3 9 -0.000000146 0.000001251 -0.000000143 4 8 -0.000000225 0.000001416 0.000000581 5 7 -0.000000085 -0.000001111 0.000002776 6 7 0.000000055 -0.000000236 -0.000001311 7 7 -0.000000282 0.000000124 0.000003592 8 7 -0.000000243 -0.000001307 0.000004833 9 7 -0.000000319 0.000002757 -0.000000091 10 6 0.000000040 -0.000000010 0.000000142 11 6 0.000000141 -0.000000397 -0.000001638 12 6 0.000000095 -0.000001420 0.000001292 13 6 -0.000000080 0.000000358 0.000000073 14 6 0.000000042 0.000001032 -0.000002831 15 6 0.000000292 -0.000001148 -0.000001683 16 6 0.000000174 -0.000000883 -0.000000244 17 6 -0.000000265 0.000001918 0.000000235 18 6 0.000000219 -0.000001033 -0.000001361 19 6 0.000000016 -0.000000622 -0.000000402 20 6 -0.000000261 0.000002243 0.000000215 21 6 0.000000057 -0.000001927 0.000003606 22 6 0.000000455 -0.000002871 -0.000001679 23 6 -0.000000062 0.000000963 -0.000000035 24 6 0.000000107 -0.000000310 -0.000001122 25 6 -0.000000190 0.000000151 0.000005052 26 6 0.000000216 -0.000001119 -0.000001411 27 6 -0.000000114 0.000001324 -0.000000625 28 6 0.000000081 -0.000000342 -0.000001142 29 6 -0.000000220 0.000002085 -0.000000313 30 6 -0.000000089 0.000001283 -0.000000592 31 6 -0.000000200 0.000002085 -0.000000354 32 1 0.000000277 -0.000001448 -0.000002086 33 1 0.000000035 -0.000001385 0.000001556 34 1 0.000000221 -0.000002592 0.000000859 35 1 -0.000000066 0.000002002 -0.000002402 36 1 0.000000019 0.000001476 -0.000002864 37 1 0.000000192 0.000000681 -0.000004060 38 1 -0.000000255 0.000001552 0.000001771 39 1 -0.000000353 0.000002887 0.000000519 40 1 0.000000235 -0.000001615 -0.000000550 41 1 -0.000000410 0.000003460 0.000000435 42 1 0.000000135 -0.000003132 0.000003056 43 1 0.000000539 -0.000003709 -0.000001711 44 1 -0.000000501 0.000001016 0.000005867 45 1 0.000000378 -0.000002360 -0.000001835 46 1 -0.000000184 0.000001939 -0.000000385 47 1 0.000000201 -0.000000963 -0.000001342 48 1 -0.000000389 0.000003363 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= 3.18D-12 DEPred=-2.65D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00264 0.00381 0.00528 0.00557 Eigenvalues --- 0.00860 0.00913 0.01264 0.01470 0.01508 Eigenvalues --- 0.01594 0.01817 0.01947 0.02090 0.02107 Eigenvalues --- 0.02147 0.02155 0.02183 0.02190 0.02195 Eigenvalues --- 0.02199 0.02210 0.02215 0.02236 0.02255 Eigenvalues --- 0.02265 0.02273 0.02282 0.02303 0.02482 Eigenvalues --- 0.02507 0.02597 0.02690 0.02801 0.04020 Eigenvalues --- 0.04873 0.05169 0.05270 0.05615 0.05642 Eigenvalues --- 0.05722 0.05785 0.06276 0.06677 0.07019 Eigenvalues --- 0.07783 0.08223 0.08400 0.09259 0.12478 Eigenvalues --- 0.14450 0.14785 0.15904 0.15967 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16033 0.16094 0.16124 0.16347 0.17228 Eigenvalues --- 0.17667 0.19295 0.20392 0.21156 0.22010 Eigenvalues --- 0.22471 0.22754 0.23463 0.23982 0.24071 Eigenvalues --- 0.24352 0.24508 0.24900 0.24996 0.25195 Eigenvalues --- 0.25291 0.25640 0.25972 0.26706 0.27628 Eigenvalues --- 0.28187 0.29086 0.29526 0.30709 0.31519 Eigenvalues --- 0.32745 0.33271 0.33947 0.34263 0.34501 Eigenvalues --- 0.34565 0.34580 0.34640 0.34928 0.35138 Eigenvalues --- 0.35466 0.35486 0.35507 0.35565 0.35630 Eigenvalues --- 0.35709 0.35728 0.35935 0.36120 0.36301 Eigenvalues --- 0.37071 0.39721 0.40469 0.42022 0.42592 Eigenvalues --- 0.42913 0.43315 0.44452 0.45983 0.46236 Eigenvalues --- 0.46741 0.46877 0.47318 0.47515 0.47645 Eigenvalues --- 0.48052 0.49546 0.49671 0.50430 0.52428 Eigenvalues --- 0.53049 0.53396 0.54761 0.56828 0.60840 Eigenvalues --- 0.64561 0.66094 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.40341217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89506 0.10494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 -0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02885 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96473 0.00000 0.00000 0.00001 0.00001 1.96474 D14 -2.24209 0.00000 0.00000 0.00001 0.00001 -2.24208 D15 -0.17194 0.00000 0.00000 0.00001 0.00001 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 -0.00001 -0.00001 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00001 -0.00001 -2.25825 D66 0.88199 0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17273 -0.00000 0.00000 -0.00001 -0.00001 -0.17274 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 -0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 0.00000 0.00706 D89 -2.95472 -0.00000 -0.00000 0.00000 0.00000 -2.95472 D90 0.18703 -0.00000 -0.00000 0.00000 0.00000 0.18703 D91 0.19561 -0.00000 -0.00000 0.00000 -0.00000 0.19561 D92 -2.94583 -0.00000 -0.00000 0.00000 0.00000 -2.94583 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.562917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558268 2.612193 2 9 0 -3.552798 -0.913475 1.744693 3 9 0 -6.942273 -0.983779 -1.480280 4 8 0 -0.784727 0.299798 -1.228686 5 7 0 -2.195084 2.003854 0.780037 6 7 0 1.567061 -1.040565 0.239579 7 7 0 -1.987673 2.740474 -0.330792 8 7 0 -3.818706 3.468486 0.763987 9 7 0 8.690406 0.793392 -1.725982 10 6 0 -1.505636 -0.182739 -0.121261 11 6 0 -0.868713 -1.542328 0.286350 12 6 0 -1.380652 0.832186 1.040501 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781415 -2.492656 -0.910482 15 6 0 0.496269 -1.355254 0.897792 16 6 0 -3.934130 -0.758530 0.456866 17 6 0 -3.422975 -0.244141 -1.802620 18 6 0 2.665674 -0.935739 1.068865 19 6 0 -5.270530 -0.961037 0.160299 20 6 0 -4.755763 -0.438709 -2.154003 21 6 0 -3.296029 2.440594 1.410782 22 6 0 2.411263 -1.178438 2.391191 23 6 0 -5.654891 -0.793805 -1.161579 24 6 0 3.970061 -0.574373 0.482550 25 6 0 -2.984943 3.607713 -0.295442 26 6 0 5.154754 -0.667892 1.224746 27 6 0 4.028578 -0.127871 -0.843747 28 6 0 6.371128 -0.314978 0.662388 29 6 0 5.240760 0.226030 -1.417019 30 6 0 6.415555 0.134387 -0.662839 31 6 0 7.675687 0.499457 -1.251996 32 1 0 -1.522904 -1.974270 1.051112 33 1 0 -0.335062 1.139780 1.120131 34 1 0 -1.708663 0.407014 1.988987 35 1 0 -0.118684 -2.072789 -1.667809 36 1 0 -1.769876 -2.649080 -1.348403 37 1 0 -0.384395 -3.458552 -0.591162 38 1 0 -1.020718 1.236764 -1.346072 39 1 0 -2.697590 0.027146 -2.560606 40 1 0 -5.980164 -1.235953 0.930339 41 1 0 -5.099536 -0.319847 -3.174289 42 1 0 -3.663225 1.988298 2.321571 43 1 0 3.089879 -1.147483 3.230599 44 1 0 -3.107211 4.364431 -1.056861 45 1 0 5.132895 -1.030741 2.246633 46 1 0 3.110555 -0.060599 -1.415548 47 1 0 7.286369 -0.390448 1.238553 48 1 0 5.283785 0.573880 -2.443016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535233 4.239721 6.294938 0.000000 5 N 4.973403 3.359279 6.047379 2.987956 0.000000 6 N 2.561357 5.338021 8.681584 3.079493 4.869735 7 N 5.886408 4.484261 6.303923 2.865344 1.348914 8 N 7.041418 4.498230 5.883543 4.818336 2.186676 9 N 9.346538 12.839588 15.735290 9.501004 11.235624 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818166 12 C 3.568688 2.874271 6.370534 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954204 4.150221 6.368482 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280166 17 C 6.217193 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255128 9.940478 4.325571 5.687846 19 C 6.530495 2.337343 2.342379 4.862243 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596932 21 C 5.816031 3.380415 5.777514 4.225688 1.341887 22 C 1.715825 6.004847 10.124961 5.050054 5.825911 23 C 7.475463 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635535 11.095014 5.128402 6.689152 25 C 7.007954 4.992570 6.176254 4.080956 2.086359 26 C 4.700654 8.726518 12.399799 6.498707 7.833014 27 C 4.972037 8.049500 11.022582 4.847575 6.776053 28 C 6.075740 10.000694 13.501296 7.427003 8.875292 29 C 6.289773 9.413902 12.243118 6.028881 7.954841 30 C 6.757161 10.308360 13.429448 7.224376 8.928600 31 C 8.191117 11.707065 14.694790 8.462801 10.189430 32 H 2.790744 2.393075 6.062886 3.303600 4.043610 33 H 3.269383 3.867784 7.411267 2.534702 2.078935 34 H 3.210741 2.281272 6.431236 3.349414 2.061084 35 H 4.398000 4.978184 6.912487 2.503120 5.188681 36 H 4.820727 3.969682 5.435468 3.111387 5.134282 37 H 3.894287 4.687474 7.065465 3.833001 5.915798 38 H 5.159938 4.537377 6.325633 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914049 40 H 6.947195 2.580557 2.607744 5.832022 4.984553 41 H 8.322580 5.190490 2.589624 4.773563 5.428823 42 H 5.671216 2.960619 5.834335 4.872485 2.128852 43 H 2.452291 6.810861 11.084370 6.082140 6.623218 44 H 7.964858 5.991957 6.594721 4.684517 3.127058 45 H 4.426998 8.700974 12.637316 6.990452 8.065912 46 H 4.901565 7.423933 10.095336 3.916379 6.101833 47 H 6.777902 10.863575 14.498219 8.467957 9.789835 48 H 7.115633 9.891124 12.362430 6.194882 8.268397 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613729 10.943448 13.032035 0.000000 10 C 3.210535 2.970090 4.411961 10.367605 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582971 2.427032 3.601478 10.444192 1.547703 13 C 4.646529 3.294971 4.151359 11.792916 1.531801 14 C 2.991078 5.401551 6.896680 10.058755 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080702 4.239730 12.905511 2.561904 17 C 5.450259 3.624127 4.530748 12.157975 2.550868 18 C 1.380455 6.093211 7.844573 6.862832 4.402639 19 C 6.838513 4.971871 4.700309 14.196613 3.854796 20 C 6.787456 4.592779 4.965774 13.509284 3.841990 21 C 6.094245 2.198818 1.322156 12.499087 3.526264 22 C 2.315410 6.489816 7.940668 7.763173 4.758774 23 C 7.360755 5.160409 5.024590 14.443867 4.321109 24 C 2.459833 6.866173 8.780022 5.387954 5.522790 25 C 6.527900 1.322082 1.355335 12.094653 4.072618 26 C 3.739115 8.065416 9.891658 4.831458 6.812334 27 C 2.840013 6.684744 8.780572 4.833188 5.581444 28 C 4.876916 8.954985 10.870034 3.508823 7.916755 29 C 4.224293 7.729979 9.866318 3.509617 6.881856 30 C 5.069790 8.804328 10.857815 2.596056 7.946014 31 C 6.473930 9.962495 12.041610 1.157893 9.275809 32 H 3.328404 4.935026 5.914114 10.940014 2.141108 33 H 3.024458 2.720023 4.205411 9.469922 2.158785 34 H 3.985760 3.302160 3.914782 11.049476 2.200495 35 H 2.746880 5.333689 7.092921 9.263825 2.808511 36 H 4.030403 5.489103 6.788557 11.018651 2.767406 37 H 3.216360 6.408293 7.849508 10.085577 3.494129 38 H 3.794354 2.055952 4.154716 9.728661 1.936569 39 H 5.212321 3.583043 4.914533 11.444221 2.723089 40 H 7.581288 5.774288 5.179896 15.046591 4.715562 41 H 7.524456 5.209100 5.612665 13.910406 4.717616 42 H 6.392542 3.226186 2.154345 13.054604 3.916123 43 H 3.358067 7.319922 8.667173 7.726616 5.769268 44 H 7.262476 2.101851 2.150449 12.344383 4.910921 45 H 4.091887 8.459768 10.127805 5.636047 7.099022 46 H 2.466202 5.917316 8.075857 5.653354 4.795760 47 H 5.842182 9.913293 11.766022 3.487301 8.898965 48 H 4.859711 7.875896 10.075662 3.488178 7.215210 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545890 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415780 5.878292 4.268985 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817822 2.436607 4.643327 6.143074 21 C 4.797904 2.528389 3.431252 6.004041 5.390097 22 C 3.914207 4.499511 6.159344 4.777176 2.434893 23 C 5.056113 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560561 7.016720 5.310072 3.584610 25 C 5.598199 3.473046 4.010944 6.515238 6.178486 26 C 6.158521 6.707884 8.314624 6.567120 4.720259 27 C 5.221232 5.807914 7.019531 5.360288 4.125122 28 C 7.352761 7.845320 9.418980 7.640359 5.970893 29 C 6.584392 7.088719 8.293274 6.626796 5.510808 30 C 7.534779 8.010564 9.409040 7.665446 6.300202 31 C 8.918641 9.347915 10.717410 8.977301 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721107 1.089949 2.898238 4.204141 3.026222 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694323 1.092382 3.443079 37 H 2.162523 4.697370 4.011804 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656405 6.477613 41 H 5.600924 5.737747 3.423524 5.337799 6.997639 42 H 4.941330 2.861446 3.751013 6.231368 5.523394 43 H 4.949238 5.357357 7.155714 5.826231 3.494563 44 H 6.457932 4.456085 4.798406 7.242265 7.037083 45 H 6.334329 6.881245 8.582122 6.861751 4.839729 46 H 4.574554 5.196170 6.166641 4.617079 3.723193 47 H 8.290891 8.755073 10.407612 8.609690 6.866762 48 H 7.055566 7.524383 8.543937 6.966991 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398754 4.189257 6.859915 4.127161 4.809252 22 C 6.646951 7.245640 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254289 9.116458 25 C 4.531115 4.159356 7.377924 5.128849 4.792034 26 C 9.121715 9.106149 2.508298 10.483584 10.473148 27 C 8.092839 7.513894 2.483595 9.390190 8.886959 28 C 10.316847 10.099790 3.779016 11.670377 11.478462 29 C 9.415913 8.685049 3.763030 10.695059 10.045671 30 C 10.448303 9.911562 4.266800 11.766142 11.284961 31 C 11.802144 11.137164 5.704946 13.104661 12.499389 32 H 2.764989 3.840235 4.315443 3.983076 4.804383 33 H 4.122717 4.471345 3.648948 5.449179 5.723127 34 H 2.942549 4.211788 4.667380 4.231142 5.211951 35 H 4.560609 3.778951 4.066315 5.578484 4.940557 36 H 3.393696 2.953435 5.334119 4.168962 3.801349 37 H 4.581387 4.586179 4.292225 5.538645 5.538121 38 H 3.964815 2.858733 4.913368 5.016013 4.172592 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.331002 4.695791 7.083377 3.994134 5.207184 43 H 7.561851 8.280495 2.213115 8.908308 9.542034 44 H 5.405543 4.679188 8.120142 5.875546 5.195344 45 H 9.245989 9.498321 2.735569 10.610791 10.839818 46 H 7.322611 6.547559 2.671348 8.575352 7.909946 47 H 11.253716 11.133741 4.655852 12.616018 12.510984 48 H 9.754722 8.768520 4.633225 10.978470 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828747 0.000000 23 C 4.758425 8.822299 0.000000 24 C 7.921344 2.537254 9.766832 0.000000 25 C 2.090488 7.697031 5.220362 8.152741 0.000000 26 C 9.006277 3.024565 11.070629 1.401107 9.319144 27 C 8.082683 3.766195 9.711542 1.400661 7.965218 28 C 10.080040 4.406229 12.172973 2.421726 10.190241 29 C 9.261615 4.947833 10.946257 2.421504 8.964146 30 C 10.194771 5.204322 12.116350 2.791899 10.028377 31 C 11.455869 6.618330 13.393469 4.230062 11.145639 32 H 4.771202 4.231647 4.833510 5.696985 5.925311 33 H 3.247140 3.812090 6.102912 4.677490 3.887983 34 H 2.643767 4.432744 5.190448 5.956541 4.134245 35 H 6.320116 4.865797 5.704529 4.856658 6.508989 36 H 5.987238 5.799076 4.309326 6.372101 6.460076 37 H 6.876432 4.680711 5.933328 5.332226 7.535410 38 H 3.771802 5.619506 5.062885 5.615332 3.253214 39 H 4.685593 7.216240 3.372961 7.353923 4.246646 40 H 4.577380 8.517831 2.162733 9.982242 5.825375 41 H 5.647614 9.387431 2.141042 9.782374 5.308954 42 H 1.081177 6.850728 4.882536 8.259318 3.151401 43 H 7.547573 1.079854 9.792207 2.941930 8.482236 44 H 3.134655 8.547866 5.754046 8.766375 1.080431 45 H 9.153992 2.729466 11.315846 2.161584 9.688998 46 H 7.435618 4.028627 8.799723 2.146040 7.201822 47 H 10.955894 5.071110 13.168126 3.406358 11.128265 48 H 9.589035 5.889954 11.098076 3.406361 9.065765 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075897 7.528622 8.390661 33 H 5.780718 4.950263 6.877415 6.193696 7.054121 34 H 6.988990 6.420780 8.219743 7.741325 8.550405 35 H 6.176549 4.654199 7.115995 5.837046 6.969783 36 H 7.648314 6.342968 8.704439 7.577598 8.672887 37 H 6.462776 5.534579 7.555829 6.774995 7.691142 38 H 6.955091 5.254517 7.815447 6.342928 7.548523 39 H 8.744786 6.943556 9.630493 8.022765 9.309266 40 H 11.153285 10.224976 12.388479 11.556670 12.572585 41 H 11.163472 9.422884 12.095299 10.502748 11.794534 42 H 9.274434 8.582613 10.428145 9.816496 10.673589 43 H 2.918418 4.303611 4.249161 5.302187 5.278463 44 H 9.939319 8.434789 10.709416 9.324414 10.427444 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379087 3.333623 0.000000 34 H 9.928673 2.566053 1.782873 0.000000 35 H 8.218368 3.061711 4.259112 4.695702 0.000000 36 H 9.956969 2.504803 4.744240 4.525663 1.777798 37 H 9.003747 2.489249 4.906691 4.832541 1.774855 38 H 8.728112 4.038494 2.561580 3.504908 3.445334 39 H 10.466156 4.293025 4.513017 4.671304 3.443483 40 H 13.937592 4.519609 6.127585 4.697424 6.465880 41 H 12.944991 5.777840 6.578204 6.219789 5.491009 42 H 11.981567 4.679422 3.638696 2.536017 6.706068 43 H 6.620853 5.168318 4.627728 5.194619 5.928362 44 H 11.456307 6.865327 4.777288 5.185970 7.123367 45 H 4.587778 6.827823 5.989884 6.995744 6.632330 46 H 4.602265 5.587082 4.443293 5.918985 3.813205 47 H 2.673263 8.952481 7.774434 9.061440 8.130930 48 H 2.673062 8.064306 6.677403 8.280389 6.065681 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080954 4.623816 2.397951 0.000000 40 H 4.991604 6.210277 5.991033 4.955543 0.000000 41 H 4.454865 6.225478 4.733093 2.503269 4.296828 42 H 6.209569 6.993062 4.582494 5.349226 4.207080 43 H 6.843923 5.658399 6.597543 8.271192 9.357601 44 H 7.145824 8.296365 3.770861 4.608804 6.600540 45 H 7.949311 6.662419 7.477705 9.249063 11.192623 46 H 5.524794 4.943720 4.330750 5.920591 9.461807 47 H 9.685522 8.461781 8.850752 10.690530 13.297021 48 H 7.831972 7.198482 6.433465 8.000944 11.896704 41 42 43 44 45 41 H 0.000000 42 H 6.131477 0.000000 43 H 10.429482 7.500925 0.000000 44 H 5.513195 4.167609 9.336350 0.000000 45 H 11.601483 9.300104 2.270623 10.388469 0.000000 46 H 8.400355 8.003008 4.771628 7.640036 4.294486 47 H 13.148719 11.257219 4.706578 11.657800 2.462449 48 H 10.447338 10.234787 6.321885 9.311204 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985833690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2434 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003257 -0.000001915 2 9 0.000000299 -0.000002419 -0.000000508 3 9 -0.000000121 0.000001248 -0.000000128 4 8 -0.000000210 0.000001368 0.000000572 5 7 -0.000000021 -0.000001146 0.000002893 6 7 0.000000084 -0.000000194 -0.000001366 7 7 -0.000000177 0.000000457 0.000003831 8 7 -0.000000109 -0.000001204 0.000004896 9 7 -0.000000310 0.000002731 -0.000000120 10 6 0.000000046 0.000000008 0.000000119 11 6 0.000000172 -0.000000417 -0.000001631 12 6 0.000000100 -0.000001433 0.000001334 13 6 -0.000000007 0.000000348 0.000000013 14 6 0.000000060 0.000001043 -0.000002826 15 6 0.000000212 -0.000000993 -0.000001578 16 6 0.000000089 -0.000000894 -0.000000201 17 6 -0.000000263 0.000001916 0.000000235 18 6 0.000000226 -0.000001169 -0.000001433 19 6 0.000000069 -0.000000623 -0.000000354 20 6 -0.000000295 0.000002228 0.000000247 21 6 -0.000000117 -0.000002055 0.000003499 22 6 0.000000398 -0.000002689 -0.000001623 23 6 -0.000000086 0.000000971 -0.000000099 24 6 0.000000119 -0.000000305 -0.000001119 25 6 -0.000000402 -0.000000023 0.000004784 26 6 0.000000213 -0.000001126 -0.000001410 27 6 -0.000000115 0.000001325 -0.000000589 28 6 0.000000090 -0.000000352 -0.000001119 29 6 -0.000000217 0.000002110 -0.000000328 30 6 -0.000000111 0.000001278 -0.000000613 31 6 -0.000000199 0.000002112 -0.000000319 32 1 0.000000292 -0.000001440 -0.000002089 33 1 0.000000054 -0.000001411 0.000001555 34 1 0.000000230 -0.000002565 0.000000844 35 1 -0.000000074 0.000001998 -0.000002395 36 1 0.000000009 0.000001490 -0.000002867 37 1 0.000000180 0.000000669 -0.000004049 38 1 -0.000000277 0.000001547 0.000001769 39 1 -0.000000344 0.000002897 0.000000522 40 1 0.000000223 -0.000001616 -0.000000565 41 1 -0.000000408 0.000003456 0.000000434 42 1 0.000000153 -0.000003145 0.000003027 43 1 0.000000535 -0.000003718 -0.000001699 44 1 -0.000000483 0.000001040 0.000005869 45 1 0.000000385 -0.000002370 -0.000001847 46 1 -0.000000194 0.000001942 -0.000000389 47 1 0.000000204 -0.000000978 -0.000001356 48 1 -0.000000385 0.000003361 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000042 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -9.09D-13 DEPred=-2.56D-12 R= 3.55D-01 Trust test= 3.55D-01 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00258 0.00343 0.00490 0.00568 Eigenvalues --- 0.00857 0.00929 0.01256 0.01475 0.01509 Eigenvalues --- 0.01596 0.01814 0.01946 0.02088 0.02106 Eigenvalues --- 0.02147 0.02155 0.02184 0.02190 0.02194 Eigenvalues --- 0.02200 0.02210 0.02215 0.02236 0.02254 Eigenvalues --- 0.02264 0.02273 0.02282 0.02302 0.02483 Eigenvalues --- 0.02508 0.02600 0.02697 0.02805 0.04024 Eigenvalues --- 0.04875 0.05167 0.05275 0.05612 0.05642 Eigenvalues --- 0.05723 0.05799 0.06309 0.06674 0.07076 Eigenvalues --- 0.07771 0.08235 0.08391 0.09262 0.12503 Eigenvalues --- 0.14613 0.14874 0.15907 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16095 0.16118 0.16355 0.17223 Eigenvalues --- 0.17595 0.19378 0.20405 0.21335 0.22017 Eigenvalues --- 0.22476 0.22757 0.23452 0.23967 0.24049 Eigenvalues --- 0.24289 0.24488 0.24897 0.24996 0.25202 Eigenvalues --- 0.25294 0.25665 0.25976 0.26700 0.27625 Eigenvalues --- 0.28246 0.29088 0.29534 0.30728 0.31546 Eigenvalues --- 0.32801 0.33138 0.33975 0.34234 0.34484 Eigenvalues --- 0.34568 0.34581 0.34629 0.34926 0.35148 Eigenvalues --- 0.35463 0.35486 0.35506 0.35571 0.35631 Eigenvalues --- 0.35714 0.35724 0.35929 0.36122 0.36301 Eigenvalues --- 0.37087 0.39744 0.40504 0.42026 0.42585 Eigenvalues --- 0.42997 0.43391 0.44449 0.45983 0.46275 Eigenvalues --- 0.46743 0.46875 0.47315 0.47518 0.47649 Eigenvalues --- 0.48073 0.49560 0.49664 0.50516 0.52424 Eigenvalues --- 0.53055 0.53402 0.54748 0.56835 0.60817 Eigenvalues --- 0.64411 0.66180 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.34189356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52984825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 0.00001 0.00001 -2.89364 D6 -0.81477 0.00000 0.00000 0.00001 0.00001 -0.81476 D7 1.30803 -0.00000 0.00000 0.00001 0.00001 1.30804 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00001 -0.00001 -1.02082 D11 1.05555 -0.00000 0.00000 -0.00001 -0.00001 1.05554 D12 3.12570 -0.00000 0.00000 -0.00001 -0.00001 3.12569 D13 1.96474 -0.00000 0.00000 -0.00003 -0.00003 1.96471 D14 -2.24208 -0.00000 0.00000 -0.00003 -0.00003 -2.24211 D15 -0.17193 -0.00000 0.00000 -0.00003 -0.00003 -0.17196 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01884 D19 0.12921 0.00000 0.00000 0.00002 0.00002 0.12922 D20 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00001 -0.00001 -0.92124 D31 1.23034 -0.00000 0.00000 -0.00001 -0.00001 1.23033 D32 -3.00302 0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00001 -0.00001 -2.98726 D34 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00001 -0.00001 1.21414 D36 1.17269 0.00000 0.00000 -0.00001 -0.00001 1.17268 D37 -2.95893 -0.00000 0.00000 -0.00001 -0.00001 -2.95894 D38 -0.90910 0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 0.00000 0.00000 -0.00000 -0.00000 1.18534 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00001 0.00001 1.86220 D64 -1.28075 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00001 0.00001 -2.25824 D66 0.88199 -0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00001 0.00001 -0.17273 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95472 0.00000 0.00000 -0.00000 -0.00000 -2.95472 D90 0.18703 0.00000 0.00000 -0.00000 -0.00000 0.18703 D91 0.19561 0.00000 0.00000 -0.00000 -0.00000 0.19561 D92 -2.94583 -0.00000 0.00000 -0.00000 -0.00000 -2.94583 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.003466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752675 -1.558272 2.612199 2 9 0 -3.552802 -0.913481 1.744693 3 9 0 -6.942267 -0.983778 -1.480292 4 8 0 -0.784723 0.299803 -1.228674 5 7 0 -2.195089 2.003857 0.780043 6 7 0 1.567061 -1.040559 0.239585 7 7 0 -1.987660 2.740487 -0.330777 8 7 0 -3.818729 3.468469 0.763961 9 7 0 8.690403 0.793382 -1.725999 10 6 0 -1.505635 -0.182735 -0.121251 11 6 0 -0.868711 -1.542323 0.286360 12 6 0 -1.380658 0.832189 1.040512 13 6 0 -2.976779 -0.398523 -0.489469 14 6 0 -0.781415 -2.492653 -0.910471 15 6 0 0.496272 -1.355249 0.897801 16 6 0 -3.934131 -0.758533 0.456865 17 6 0 -3.422969 -0.244134 -1.802617 18 6 0 2.665677 -0.935738 1.068868 19 6 0 -5.270529 -0.961040 0.160292 20 6 0 -4.755755 -0.438702 -2.154005 21 6 0 -3.296056 2.440579 1.410762 22 6 0 2.411271 -1.178442 2.391194 23 6 0 -5.654886 -0.793803 -1.161586 24 6 0 3.970063 -0.574372 0.482549 25 6 0 -2.984942 3.607713 -0.295446 26 6 0 5.154759 -0.667896 1.224741 27 6 0 4.028576 -0.127868 -0.843747 28 6 0 6.371132 -0.314983 0.662379 29 6 0 5.240757 0.226031 -1.417023 30 6 0 6.415554 0.134383 -0.662848 31 6 0 7.675685 0.499450 -1.252009 32 1 0 -1.522902 -1.974265 1.051124 33 1 0 -0.335068 1.139784 1.120149 34 1 0 -1.708675 0.407016 1.988996 35 1 0 -0.118685 -2.072787 -1.667798 36 1 0 -1.769876 -2.649077 -1.348390 37 1 0 -0.384395 -3.458548 -0.591150 38 1 0 -1.020710 1.236771 -1.346057 39 1 0 -2.697581 0.027158 -2.560600 40 1 0 -5.980165 -1.235960 0.930329 41 1 0 -5.099524 -0.319836 -3.174292 42 1 0 -3.663269 1.988272 2.321540 43 1 0 3.089889 -1.147491 3.230600 44 1 0 -3.107199 4.364434 -1.056863 45 1 0 5.132902 -1.030746 2.246627 46 1 0 3.110551 -0.060593 -1.415545 47 1 0 7.286374 -0.390457 1.238540 48 1 0 5.283779 0.573882 -2.443020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439083 0.000000 3 F 8.734452 4.679096 0.000000 4 O 4.535233 4.239721 6.294938 0.000000 5 N 4.973417 3.359286 6.047377 2.987955 0.000000 6 N 2.561357 5.338024 8.681582 3.079487 4.869737 7 N 5.886414 4.484276 6.303940 2.865347 1.348914 8 N 7.041437 4.498226 5.883508 4.818322 2.186676 9 N 9.346538 12.839594 15.735280 9.500998 11.235632 10 C 3.803132 2.864722 5.660886 1.406748 2.463506 11 C 2.835255 3.118737 6.349890 2.386590 3.818166 12 C 3.568699 2.874274 6.370533 2.405780 1.450499 13 C 4.987403 2.363994 4.129086 2.416442 2.827390 14 C 3.954200 4.150213 6.368477 2.810529 5.007486 15 C 1.745314 4.160215 7.818259 2.983628 4.305913 16 C 5.220267 1.352006 3.584996 3.725572 3.280169 17 C 6.217198 3.612242 3.610599 2.754200 3.637483 18 C 2.535547 6.255136 9.940479 4.325566 5.687854 19 C 6.530507 2.337343 2.342379 4.862243 4.316601 20 C 7.369731 4.107598 2.351984 4.143758 4.596928 21 C 5.816054 3.380407 5.777479 4.225676 1.341887 22 C 1.715825 6.004859 10.124967 5.050052 5.825923 23 C 7.475473 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635542 11.095012 5.128396 6.689160 25 C 7.007965 4.992578 6.176250 4.080949 2.086360 26 C 4.700654 8.726527 12.399799 6.498702 7.833025 27 C 4.972037 8.049504 11.022575 4.847568 6.776057 28 C 6.075741 10.000704 13.501293 7.426998 8.875303 29 C 6.289773 9.413906 12.243109 6.028875 7.954846 30 C 6.757161 10.308366 13.429441 7.224369 8.928608 31 C 8.191117 11.707072 14.694781 8.462795 10.189438 32 H 2.790744 2.393073 6.062891 3.303600 4.043610 33 H 3.269389 3.867786 7.411267 2.534704 2.078935 34 H 3.210761 2.281273 6.431233 3.349415 2.061084 35 H 4.397996 4.978178 6.912479 2.503122 5.188681 36 H 4.820724 3.969670 5.435461 3.111391 5.134280 37 H 3.894280 4.687466 7.065462 3.833002 5.915797 38 H 5.159937 4.537380 6.325638 0.973334 2.547133 39 H 6.416829 4.489070 4.495154 2.346783 3.914043 40 H 6.947209 2.580557 2.607744 5.832022 4.984557 41 H 8.322586 5.190490 2.589625 4.773562 5.428818 42 H 5.671245 2.960596 5.834280 4.872471 2.128852 43 H 2.452291 6.810876 11.084379 6.082138 6.623234 44 H 7.964867 5.991968 6.594725 4.684511 3.127058 45 H 4.426999 8.700986 12.637319 6.990448 8.065925 46 H 4.901565 7.423934 10.095326 3.916371 6.101834 47 H 6.777902 10.863586 14.498217 8.467952 9.789847 48 H 7.115633 9.891126 12.362417 6.194875 8.268400 6 7 8 9 10 6 N 0.000000 7 N 5.220887 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613728 10.943441 13.032052 0.000000 10 C 3.210533 2.970097 4.411949 10.367604 0.000000 11 C 2.487357 4.469381 5.834273 10.043993 1.555731 12 C 3.582976 2.427032 3.601477 10.444203 1.547704 13 C 4.646527 3.294984 4.151337 11.792912 1.531801 14 C 2.991077 5.401557 6.896664 10.058750 2.546190 15 C 1.295712 4.945136 6.473438 8.868187 2.533947 16 C 5.512700 4.080719 4.239714 12.905511 2.561905 17 C 5.450255 3.624139 4.530714 12.157964 2.550868 18 C 1.380455 6.093208 7.844586 6.862832 4.402640 19 C 6.838512 4.971889 4.700286 14.196610 3.854796 20 C 6.787453 4.592793 4.965736 13.509271 3.841990 21 C 6.094250 2.198818 1.322156 12.499109 3.526251 22 C 2.315410 6.489816 7.940690 7.763174 4.758777 23 C 7.360753 5.160426 5.024557 14.443858 4.321109 24 C 2.459833 6.866167 8.780036 5.387954 5.522791 25 C 6.527895 1.322082 1.355335 12.094653 4.072614 26 C 3.739115 8.065411 9.891679 4.831458 6.812336 27 C 2.840012 6.684736 8.780578 4.833188 5.581442 28 C 4.876916 8.954979 10.870055 3.508824 7.916755 29 C 4.224292 7.729970 9.866326 3.509617 6.881854 30 C 5.069789 8.804321 10.857830 2.596056 7.946013 31 C 6.473930 9.962487 12.041626 1.157893 9.275809 32 H 3.328404 4.935031 5.914105 10.940013 2.141108 33 H 3.024465 2.720017 4.205417 9.469936 2.158786 34 H 3.985770 3.302160 3.914783 11.049493 2.200495 35 H 2.746879 5.333694 7.092905 9.263819 2.808511 36 H 4.030403 5.489113 6.788534 11.018646 2.767406 37 H 3.216361 6.408298 7.849493 10.085572 3.494129 38 H 3.794345 2.055954 4.154703 9.728652 1.936569 39 H 5.212315 3.583050 4.914499 11.444206 2.723089 40 H 7.581289 5.774306 5.179878 15.046591 4.715562 41 H 7.524451 5.209112 5.612623 13.910389 4.717616 42 H 6.392551 3.226186 2.154345 13.054638 3.916106 43 H 3.358067 7.319924 8.667203 7.726618 5.769272 44 H 7.262468 2.101851 2.150449 12.344375 4.910919 45 H 4.091887 8.459765 10.127830 5.636047 7.099024 46 H 2.466201 5.917307 8.075856 5.653354 4.795757 47 H 5.842182 9.913288 11.766047 3.487301 8.898967 48 H 4.859710 7.875886 10.075665 3.488178 7.215208 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063045 0.000000 15 C 1.507327 2.885848 3.860301 2.489179 0.000000 16 C 3.168627 3.064517 1.393442 3.849207 4.492100 17 C 3.545892 3.662361 1.395449 3.581839 4.887461 18 C 3.670445 4.415790 5.878293 4.268982 2.216207 19 C 4.441822 4.372820 2.449471 4.862563 5.827119 20 C 4.720431 4.817820 2.436607 4.643326 6.143075 21 C 4.797894 2.528389 3.431227 6.004025 5.390101 22 C 3.914207 4.499522 6.159348 4.777173 2.434893 23 C 5.056114 5.075639 2.789309 5.167192 6.510993 24 C 4.938538 5.560571 7.016719 5.310070 3.584610 25 C 5.598196 3.473045 4.010940 6.515232 6.178485 26 C 6.158520 6.707896 8.314624 6.567117 4.720259 27 C 5.221231 5.807922 7.019527 5.360286 4.125121 28 C 7.352760 7.845332 9.418979 7.640355 5.970893 29 C 6.584391 7.088727 8.293270 6.626793 5.510807 30 C 7.534777 8.010574 9.409037 7.665442 6.300201 31 C 8.918640 9.347926 10.717407 8.977297 7.720464 32 H 1.095172 2.810077 2.640104 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185360 2.639272 34 H 2.721109 1.089949 2.898236 4.204141 3.026232 35 H 2.159321 4.167303 3.515725 1.090433 2.734105 36 H 2.170118 4.239995 2.694318 1.092382 3.443079 37 H 2.162523 4.697371 4.011801 1.092037 2.723309 38 H 3.226648 2.447236 2.689635 3.762393 3.748960 39 H 3.730042 3.917955 2.132777 3.569883 4.906351 40 H 5.160960 5.044289 3.425997 5.656397 6.477617 41 H 5.600926 5.737744 3.423524 5.337799 6.997640 42 H 4.941317 2.861446 3.750978 6.231345 5.523400 43 H 4.949238 5.357370 7.155720 5.826227 3.494563 44 H 6.457930 4.456084 4.798407 7.242261 7.037080 45 H 6.334329 6.881258 8.582124 6.861748 4.839729 46 H 4.574553 5.196175 6.166636 4.617078 3.723192 47 H 8.290891 8.755086 10.407612 8.609686 6.866762 48 H 7.055564 7.524390 8.543931 6.966988 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630491 6.767226 0.000000 19 C 1.383808 2.789345 7.988086 0.000000 20 C 2.755722 1.391995 8.106270 2.427715 0.000000 21 C 3.398732 4.189224 6.859932 4.127134 4.809215 22 C 6.646960 7.245642 1.368274 8.002139 8.518938 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906380 7.745189 1.475051 9.254291 9.116453 25 C 4.531118 4.159345 7.377926 5.128851 4.792024 26 C 9.121719 9.106145 2.508298 10.483588 10.473144 27 C 8.092838 7.513885 2.483595 9.390188 8.886949 28 C 10.316851 10.099784 3.779016 11.670379 11.478455 29 C 9.415912 8.685038 3.763030 10.695055 10.045660 30 C 10.448303 9.911553 4.266800 11.766140 11.284952 31 C 11.802144 11.137154 5.704946 13.104659 12.499377 32 H 2.764991 3.840241 4.315443 3.983079 4.804389 33 H 4.122718 4.471344 3.648958 5.449180 5.723126 34 H 2.942547 4.211785 4.667396 4.231140 5.211948 35 H 4.560602 3.778947 4.066312 5.578476 4.940552 36 H 3.393685 2.953436 5.334117 4.168952 3.801348 37 H 4.581380 4.586180 4.292222 5.538639 5.538121 38 H 3.964819 2.858736 4.913361 5.016017 4.172595 39 H 3.354320 1.083662 6.547117 3.872964 2.149052 40 H 2.153685 3.871946 8.652163 1.082645 3.412904 41 H 3.838737 2.167502 8.870293 3.399977 1.083186 42 H 3.330963 4.695748 7.083402 3.994085 5.207133 43 H 7.561862 8.280498 2.213116 8.908319 9.542038 44 H 5.405551 4.679183 8.120139 5.875554 5.195341 45 H 9.245996 9.498319 2.735570 10.610798 10.839817 46 H 7.322608 6.547549 2.671347 8.575347 7.909934 47 H 11.253721 11.133736 4.655852 12.616022 12.510978 48 H 9.754719 8.768508 4.633224 10.978463 10.094608 21 22 23 24 25 21 C 0.000000 22 C 6.828773 0.000000 23 C 4.758390 8.822305 0.000000 24 C 7.921363 2.537254 9.766829 0.000000 25 C 2.090488 7.697040 5.220358 8.152742 0.000000 26 C 9.006303 3.024565 11.070629 1.401107 9.319148 27 C 8.082695 3.766195 9.711535 1.400661 7.965213 28 C 10.080065 4.406230 12.172971 2.421726 10.190245 29 C 9.261629 4.947833 10.946248 2.421504 8.964142 30 C 10.194792 5.204322 12.116344 2.791899 10.028376 31 C 11.455891 6.618331 13.393461 4.230062 11.145639 32 H 4.771191 4.231647 4.833515 5.696985 5.925309 33 H 3.247148 3.812100 6.102912 4.677501 3.887983 34 H 2.643768 4.432763 5.190445 5.956556 4.134246 35 H 6.320102 4.865793 5.704522 4.856654 6.508983 36 H 5.987215 5.799073 4.309319 6.372098 6.460069 37 H 6.876418 4.680706 5.933324 5.332223 7.535405 38 H 3.771791 5.619501 5.062889 5.615323 3.253207 39 H 4.685561 7.216239 3.372961 7.353915 4.246630 40 H 4.577357 8.517842 2.162733 9.982246 5.825380 41 H 5.647576 9.387432 2.141042 9.782366 5.308941 42 H 1.081177 6.850764 4.882483 8.259346 3.151402 43 H 7.547606 1.079854 9.792215 2.941931 8.482249 44 H 3.134655 8.547870 5.754050 8.766370 1.080431 45 H 9.154021 2.729467 11.315848 2.161584 9.689006 46 H 7.435623 4.028627 8.799714 2.146040 7.201814 47 H 10.955923 5.071111 13.168125 3.406358 11.128271 48 H 9.589044 5.889955 11.098064 3.406361 9.065757 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528621 8.390660 33 H 5.780731 4.950275 6.877429 6.193708 7.054135 34 H 6.989008 6.420793 8.219761 7.741339 8.550422 35 H 6.176545 4.654196 7.115990 5.837043 6.969778 36 H 7.648310 6.342965 8.704435 7.577594 8.672883 37 H 6.462772 5.534578 7.555824 6.774993 7.691138 38 H 6.955082 5.254507 7.815439 6.342918 7.548514 39 H 8.744778 6.943544 9.630483 8.022751 9.309253 40 H 11.153291 10.224975 12.388484 11.556668 12.572586 41 H 11.163466 9.422871 12.095289 10.502733 11.794520 42 H 9.274471 8.582632 10.428183 9.816519 10.673620 43 H 2.918419 4.303611 4.249162 5.302188 5.278465 44 H 9.939316 8.434778 10.709412 9.324402 10.427436 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379101 3.333619 0.000000 34 H 9.928689 2.566051 1.782874 0.000000 35 H 8.218363 3.061711 4.259118 4.695704 0.000000 36 H 9.956964 2.504803 4.744241 4.525660 1.777798 37 H 9.003742 2.489249 4.906693 4.832542 1.774855 38 H 8.728103 4.038494 2.561578 3.504907 3.445336 39 H 10.466142 4.293031 4.513016 4.671301 3.443482 40 H 13.937593 4.519611 6.127586 4.697423 6.465872 41 H 12.944975 5.777847 6.578203 6.219785 5.491004 42 H 11.981600 4.679405 3.638708 2.536020 6.706050 43 H 6.620855 5.168318 4.627739 5.194641 5.928358 44 H 11.456299 6.865327 4.777286 5.185970 7.123361 45 H 4.587778 6.827824 5.989896 6.995764 6.632325 46 H 4.602265 5.587081 4.443303 5.918994 3.813203 47 H 2.673263 8.952481 7.774448 9.061460 8.130925 48 H 2.673062 8.064304 6.677415 8.280400 6.065677 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957407 4.798001 0.000000 39 H 3.080961 4.623820 2.397952 0.000000 40 H 4.991592 6.210269 5.991037 4.955543 0.000000 41 H 4.454867 6.225479 4.733096 2.503269 4.296827 42 H 6.209535 6.993042 4.582482 5.349188 4.207036 43 H 6.843919 5.658393 6.597539 8.271192 9.357615 44 H 7.145821 8.296361 3.770855 4.608793 6.600552 45 H 7.949308 6.662415 7.477698 9.249057 11.192632 46 H 5.524792 4.943721 4.330739 5.920579 9.461804 47 H 9.685518 8.461776 8.850744 10.690521 13.297028 48 H 7.831969 7.198480 6.433455 8.000928 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131424 0.000000 43 H 10.429485 7.500970 0.000000 44 H 5.513189 4.167610 9.336358 0.000000 45 H 11.601479 9.300146 2.270624 10.388469 0.000000 46 H 8.400342 8.003018 4.771628 7.640022 4.294485 47 H 13.148710 11.257262 4.706579 11.657798 2.462449 48 H 10.447320 10.234804 6.321886 9.311189 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987018360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2762 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3682 242. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000437 -0.000002972 -0.000001690 2 9 0.000000313 -0.000002408 -0.000000428 3 9 -0.000000189 0.000001250 -0.000000165 4 8 -0.000000207 0.000001489 0.000000623 5 7 -0.000000281 -0.000001177 0.000002887 6 7 0.000000133 -0.000000285 -0.000001326 7 7 -0.000000263 -0.000000192 0.000003552 8 7 -0.000000113 -0.000001345 0.000004983 9 7 -0.000000291 0.000002764 -0.000000079 10 6 -0.000000062 -0.000000027 0.000000119 11 6 0.000000063 -0.000000446 -0.000001728 12 6 0.000000049 -0.000001348 0.000001251 13 6 -0.000000230 0.000000324 0.000000109 14 6 0.000000021 0.000000997 -0.000002848 15 6 0.000000351 -0.000001147 -0.000001773 16 6 0.000000282 -0.000000835 -0.000000522 17 6 -0.000000195 0.000001919 0.000000383 18 6 0.000000152 -0.000001042 -0.000001268 19 6 0.000000013 -0.000000615 -0.000000414 20 6 -0.000000148 0.000002271 0.000000179 21 6 0.000000279 -0.000001799 0.000003487 22 6 0.000000461 -0.000002848 -0.000001730 23 6 -0.000000090 0.000000927 0.000000113 24 6 0.000000067 -0.000000323 -0.000001126 25 6 -0.000000384 0.000000316 0.000005089 26 6 0.000000259 -0.000001101 -0.000001397 27 6 -0.000000090 0.000001336 -0.000000686 28 6 0.000000124 -0.000000279 -0.000001295 29 6 -0.000000134 0.000002074 -0.000000237 30 6 0.000000008 0.000001298 -0.000000585 31 6 -0.000000410 0.000002029 -0.000000288 32 1 0.000000286 -0.000001437 -0.000002076 33 1 0.000000063 -0.000001373 0.000001554 34 1 0.000000236 -0.000002605 0.000000841 35 1 -0.000000065 0.000002006 -0.000002389 36 1 0.000000040 0.000001475 -0.000002848 37 1 0.000000203 0.000000673 -0.000004061 38 1 -0.000000254 0.000001556 0.000001751 39 1 -0.000000378 0.000002875 0.000000526 40 1 0.000000242 -0.000001616 -0.000000553 41 1 -0.000000435 0.000003456 0.000000393 42 1 0.000000177 -0.000003086 0.000003008 43 1 0.000000510 -0.000003707 -0.000001738 44 1 -0.000000499 0.000001022 0.000005844 45 1 0.000000373 -0.000002369 -0.000001819 46 1 -0.000000190 0.000001935 -0.000000375 47 1 0.000000165 -0.000000967 -0.000001343 48 1 -0.000000400 0.000003354 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000093 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= -1.77D-11 DEPred=-1.00D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00271 0.00403 0.00537 0.00580 Eigenvalues --- 0.00855 0.00918 0.01270 0.01470 0.01511 Eigenvalues --- 0.01604 0.01819 0.01949 0.02089 0.02107 Eigenvalues --- 0.02147 0.02155 0.02184 0.02191 0.02194 Eigenvalues --- 0.02200 0.02210 0.02216 0.02236 0.02254 Eigenvalues --- 0.02264 0.02273 0.02282 0.02304 0.02487 Eigenvalues --- 0.02506 0.02604 0.02719 0.02806 0.04023 Eigenvalues --- 0.04877 0.05183 0.05277 0.05620 0.05642 Eigenvalues --- 0.05723 0.05802 0.06304 0.06716 0.07025 Eigenvalues --- 0.07794 0.08233 0.08402 0.09258 0.12487 Eigenvalues --- 0.14638 0.14872 0.15905 0.15958 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16030 0.16093 0.16126 0.16347 0.17226 Eigenvalues --- 0.17673 0.19356 0.20440 0.21354 0.22010 Eigenvalues --- 0.22488 0.22755 0.23466 0.23977 0.24114 Eigenvalues --- 0.24413 0.24508 0.24901 0.24996 0.25230 Eigenvalues --- 0.25329 0.25674 0.25975 0.26723 0.27632 Eigenvalues --- 0.28278 0.29105 0.29536 0.30740 0.31524 Eigenvalues --- 0.32794 0.33280 0.33969 0.34282 0.34509 Eigenvalues --- 0.34570 0.34579 0.34640 0.34934 0.35136 Eigenvalues --- 0.35465 0.35487 0.35503 0.35573 0.35632 Eigenvalues --- 0.35718 0.35730 0.35932 0.36122 0.36301 Eigenvalues --- 0.37097 0.39670 0.40503 0.42018 0.42582 Eigenvalues --- 0.42970 0.43386 0.44454 0.45990 0.46344 Eigenvalues --- 0.46749 0.46899 0.47328 0.47525 0.47650 Eigenvalues --- 0.48045 0.49580 0.49759 0.50485 0.52472 Eigenvalues --- 0.53072 0.53390 0.54761 0.56826 0.60792 Eigenvalues --- 0.64493 0.65998 1.29730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.47514990D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13716445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00001 0.00001 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 0.00000 -0.00001 -0.00001 -0.81477 D7 1.30804 0.00000 0.00000 -0.00001 -0.00001 1.30803 D8 3.02885 0.00000 0.00000 0.00002 0.00002 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02082 0.00000 0.00000 0.00002 0.00002 -1.02080 D11 1.05554 0.00000 0.00000 0.00002 0.00002 1.05556 D12 3.12569 0.00000 0.00000 0.00002 0.00002 3.12571 D13 1.96471 0.00000 0.00000 0.00004 0.00004 1.96476 D14 -2.24211 0.00000 0.00000 0.00004 0.00004 -2.24207 D15 -0.17196 0.00000 0.00000 0.00004 0.00004 -0.17192 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01884 -0.00000 0.00000 -0.00002 -0.00002 -3.01886 D19 0.12922 -0.00000 0.00000 -0.00002 -0.00002 0.12920 D20 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13856 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92124 -0.00000 0.00000 0.00001 0.00001 -0.92123 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23034 D32 -3.00302 -0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98725 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D35 1.21414 0.00000 0.00000 0.00001 0.00001 1.21415 D36 1.17268 0.00000 0.00000 0.00001 0.00001 1.17269 D37 -2.95894 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 -0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29165 -0.00000 0.00000 0.00001 0.00001 1.29166 D40 -0.78881 0.00000 0.00000 0.00001 0.00001 -0.78880 D41 -2.89954 0.00000 0.00000 0.00001 0.00001 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00001 0.00001 1.25876 D44 -0.85198 0.00000 0.00000 0.00001 0.00001 -0.85197 D45 -0.83172 0.00000 0.00000 0.00001 0.00001 -0.83171 D46 -2.91218 0.00000 0.00000 0.00001 0.00001 -2.91218 D47 1.26027 0.00000 0.00000 0.00001 0.00001 1.26028 D48 -3.03995 0.00000 0.00000 0.00001 0.00001 -3.03994 D49 0.10376 0.00000 0.00000 0.00001 0.00001 0.10377 D50 1.18534 -0.00000 0.00000 0.00001 0.00001 1.18535 D51 -1.95413 -0.00000 0.00000 0.00001 0.00001 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21032 0.00000 0.00000 0.00001 0.00001 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 -0.00001 -0.00001 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00001 -0.00001 -1.28075 D65 -2.25824 -0.00000 0.00000 -0.00001 -0.00001 -2.25826 D66 0.88199 0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17273 -0.00000 0.00000 -0.00001 -0.00001 -0.17274 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12612 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95472 -0.00000 0.00000 -0.00003 -0.00003 -2.95475 D90 0.18703 -0.00000 0.00000 -0.00003 -0.00003 0.18700 D91 0.19561 -0.00000 0.00000 -0.00003 -0.00003 0.19558 D92 -2.94583 0.00000 0.00000 -0.00003 -0.00003 -2.94586 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.689983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752662 -1.558274 2.612185 2 9 0 -3.552794 -0.913472 1.744692 3 9 0 -6.942278 -0.983773 -1.480272 4 8 0 -0.784730 0.299800 -1.228694 5 7 0 -2.195081 2.003851 0.780040 6 7 0 1.567061 -1.040569 0.239573 7 7 0 -1.987685 2.740468 -0.330794 8 7 0 -3.818698 3.468489 0.764012 9 7 0 8.690410 0.793393 -1.725971 10 6 0 -1.505636 -0.182739 -0.121267 11 6 0 -0.868713 -1.542330 0.286338 12 6 0 -1.380647 0.832183 1.040497 13 6 0 -2.976783 -0.398524 -0.489475 14 6 0 -0.781413 -2.492653 -0.910498 15 6 0 0.496268 -1.355259 0.897784 16 6 0 -3.934130 -0.758527 0.456866 17 6 0 -3.422980 -0.244140 -1.802621 18 6 0 2.665672 -0.935742 1.068862 19 6 0 -5.270531 -0.961032 0.160302 20 6 0 -4.755769 -0.438706 -2.154001 21 6 0 -3.296015 2.440597 1.410801 22 6 0 2.411259 -1.178443 2.391187 23 6 0 -5.654895 -0.793801 -1.161574 24 6 0 3.970060 -0.574375 0.482550 25 6 0 -2.984951 3.607711 -0.295429 26 6 0 5.154748 -0.667861 1.224760 27 6 0 4.028585 -0.127904 -0.843758 28 6 0 6.371123 -0.314946 0.662404 29 6 0 5.240769 0.225996 -1.417027 30 6 0 6.415557 0.134386 -0.662834 31 6 0 7.675690 0.499457 -1.251987 32 1 0 -1.522905 -1.974276 1.051098 33 1 0 -0.335057 1.139778 1.120120 34 1 0 -1.708651 0.407009 1.988984 35 1 0 -0.118682 -2.072783 -1.667822 36 1 0 -1.769874 -2.649075 -1.348420 37 1 0 -0.384394 -3.458550 -0.591182 38 1 0 -1.020725 1.236766 -1.346079 39 1 0 -2.697596 0.027146 -2.560609 40 1 0 -5.980162 -1.235947 0.930344 41 1 0 -5.099544 -0.319844 -3.174287 42 1 0 -3.663199 1.988303 2.321597 43 1 0 3.089872 -1.147490 3.230597 44 1 0 -3.107227 4.364427 -1.056849 45 1 0 5.132883 -1.030682 2.246656 46 1 0 3.110566 -0.060657 -1.415569 47 1 0 7.286359 -0.390390 1.238580 48 1 0 5.283799 0.573821 -2.443032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439061 0.000000 3 F 8.734435 4.679096 0.000000 4 O 4.535235 4.239720 6.294938 0.000000 5 N 4.973397 3.359272 6.047378 2.987958 0.000000 6 N 2.561357 5.338020 8.681587 3.079499 4.869734 7 N 5.886408 4.484248 6.303909 2.865342 1.348914 8 N 7.041407 4.498224 5.883554 4.818343 2.186676 9 N 9.346538 12.839584 15.735298 9.501011 11.235623 10 C 3.803125 2.864722 5.660885 1.406749 2.463507 11 C 2.835256 3.118742 6.349889 2.386591 3.818167 12 C 3.568682 2.874269 6.370535 2.405779 1.450499 13 C 4.987391 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150229 6.368486 2.810525 5.007487 15 C 1.745315 4.160208 7.818256 2.983635 4.305908 16 C 5.220250 1.352006 3.584996 3.725572 3.280162 17 C 6.217189 3.612242 3.610599 2.754201 3.637490 18 C 2.535547 6.255123 9.940478 4.325576 5.687842 19 C 6.530488 2.337343 2.342379 4.862243 4.316595 20 C 7.369719 4.107598 2.351984 4.143758 4.596934 21 C 5.816018 3.380413 5.777529 4.225694 1.341887 22 C 1.715825 6.004839 10.124956 5.050058 5.825904 23 C 7.475457 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635530 11.095017 5.128408 6.689149 25 C 7.007950 4.992558 6.176246 4.080959 2.086359 26 C 4.700654 8.726508 12.399800 6.498708 7.832995 27 C 4.972038 8.049502 11.022590 4.847588 6.776069 28 C 6.075740 10.000686 13.501298 7.427005 8.875276 29 C 6.289775 9.413904 12.243127 6.028893 7.954856 30 C 6.757161 10.308356 13.429454 7.224382 8.928599 31 C 8.191117 11.707062 14.694797 8.462808 10.189429 32 H 2.790744 2.393079 6.062882 3.303600 4.043611 33 H 3.269383 3.867784 7.411267 2.534699 2.078935 34 H 3.210728 2.281273 6.431241 3.349414 2.061084 35 H 4.398002 4.978191 6.912494 2.503118 5.188680 36 H 4.820729 3.969694 5.435474 3.111383 5.134283 37 H 3.894291 4.687483 7.065469 3.832999 5.915798 38 H 5.159941 4.537374 6.325630 0.973334 2.547138 39 H 6.416824 4.489070 4.495154 2.346784 3.914054 40 H 6.947187 2.580557 2.607744 5.832022 4.984549 41 H 8.322576 5.190490 2.589624 4.773563 5.428827 42 H 5.671197 2.960626 5.834364 4.872493 2.128852 43 H 2.452291 6.810851 11.084364 6.082143 6.623211 44 H 7.964856 5.991943 6.594706 4.684519 3.127057 45 H 4.426997 8.700959 12.637315 6.990450 8.065880 46 H 4.901568 7.423942 10.095346 3.916400 6.101868 47 H 6.777901 10.863563 14.498220 8.467957 9.789809 48 H 7.115634 9.891130 12.362442 6.194898 8.268424 6 7 8 9 10 6 N 0.000000 7 N 5.220898 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613729 10.943460 13.032035 0.000000 10 C 3.210537 2.970086 4.411966 10.367606 0.000000 11 C 2.487358 4.469374 5.834286 10.043994 1.555731 12 C 3.582968 2.427032 3.601478 10.444187 1.547703 13 C 4.646531 3.294961 4.151367 11.792921 1.531801 14 C 2.991078 5.401546 6.896687 10.058754 2.546190 15 C 1.295712 4.945139 6.473436 8.868188 2.533947 16 C 5.512701 4.080689 4.239732 12.905512 2.561904 17 C 5.450263 3.624118 4.530763 12.157984 2.550868 18 C 1.380455 6.093216 7.844567 6.862832 4.402639 19 C 6.838514 4.971856 4.700313 14.196616 3.854796 20 C 6.787460 4.592768 4.965791 13.509293 3.841990 21 C 6.094243 2.198818 1.322156 12.499080 3.526270 22 C 2.315410 6.489819 7.940657 7.763174 4.758773 23 C 7.360758 5.160395 5.024601 14.443874 4.321109 24 C 2.459833 6.866180 8.780018 5.387954 5.522791 25 C 6.527905 1.322082 1.355335 12.094663 4.072618 26 C 3.739118 8.065407 9.891633 4.831457 6.812331 27 C 2.840010 6.684773 8.780593 4.833188 5.581451 28 C 4.876918 8.954980 10.870012 3.508823 7.916752 29 C 4.224291 7.730007 9.866338 3.509617 6.881863 30 C 5.069790 8.804339 10.857813 2.596056 7.946016 31 C 6.473930 9.962507 12.041609 1.157893 9.275811 32 H 3.328404 4.935023 5.914117 10.940014 2.141108 33 H 3.024455 2.720026 4.205409 9.469914 2.158785 34 H 3.985751 3.302160 3.914781 11.049464 2.200495 35 H 2.746880 5.333685 7.092928 9.263825 2.808511 36 H 4.030404 5.489096 6.788567 11.018651 2.767406 37 H 3.216359 6.408289 7.849514 10.085575 3.494129 38 H 3.794362 2.055951 4.154723 9.728671 1.936568 39 H 5.212326 3.583039 4.914552 11.444232 2.723088 40 H 7.581288 5.774273 5.179896 15.046592 4.715561 41 H 7.524460 5.209091 5.612685 13.910419 4.717616 42 H 6.392535 3.226186 2.154344 13.054588 3.916132 43 H 3.358067 7.319925 8.667159 7.726617 5.769267 44 H 7.262483 2.101851 2.150449 12.344402 4.910920 45 H 4.091891 8.459747 10.127763 5.636046 7.099015 46 H 2.466197 5.917364 8.075899 5.653354 4.795774 47 H 5.842184 9.913279 11.765987 3.487301 8.898960 48 H 4.859708 7.875937 10.075698 3.488178 7.215220 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063051 0.000000 15 C 1.507328 2.885841 3.860300 2.489180 0.000000 16 C 3.168629 3.064516 1.393441 3.849221 4.492096 17 C 3.545889 3.662365 1.395449 3.581839 4.887461 18 C 3.670446 4.415774 5.878292 4.268986 2.216208 19 C 4.441823 4.372820 2.449470 4.862576 5.827114 20 C 4.720428 4.817823 2.436606 4.643329 6.143074 21 C 4.797907 2.528389 3.431263 6.004049 5.390094 22 C 3.914207 4.499503 6.159341 4.777178 2.434893 23 C 5.056113 5.075641 2.789309 5.167200 6.510990 24 C 4.938539 5.560555 7.016722 5.310073 3.584610 25 C 5.598200 3.473045 4.010940 6.515238 6.178488 26 C 6.158524 6.707866 8.314622 6.567131 4.720261 27 C 5.221230 5.807923 7.019539 5.360277 4.125121 28 C 7.352763 7.845304 9.418979 7.640367 5.970894 29 C 6.584390 7.088725 8.293282 6.626787 5.510807 30 C 7.534779 8.010559 9.409043 7.665446 6.300202 31 C 8.918641 9.347910 10.717414 8.977301 7.720465 32 H 1.095172 2.810082 2.640099 2.160181 2.117486 33 H 2.858966 1.092801 3.454836 4.185355 2.639269 34 H 2.721107 1.089949 2.898241 4.204142 3.026215 35 H 2.159321 4.167298 3.515733 1.090433 2.734107 36 H 2.170117 4.239998 2.694326 1.092382 3.443079 37 H 2.162523 4.697370 4.011806 1.092037 2.723310 38 H 3.226649 2.447238 2.689629 3.762388 3.748970 39 H 3.730037 3.917959 2.132777 3.569876 4.906353 40 H 5.160962 5.044288 3.425997 5.656412 6.477612 41 H 5.600922 5.737749 3.423524 5.337798 6.997639 42 H 4.941336 2.861446 3.751032 6.231380 5.523388 43 H 4.949238 5.357349 7.155711 5.826232 3.494563 44 H 6.457931 4.456084 4.798399 7.242264 7.037086 45 H 6.334335 6.881218 8.582117 6.861770 4.839732 46 H 4.574550 5.196192 6.166654 4.617056 3.723190 47 H 8.290895 8.755051 10.407609 8.609704 6.866764 48 H 7.055563 7.524398 8.543948 6.966974 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630485 6.767231 0.000000 19 C 1.383808 2.789345 7.988081 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398761 4.189273 6.859905 4.127171 4.809270 22 C 6.646945 7.245639 1.368274 8.002125 8.518934 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745199 1.475051 9.254289 9.116463 25 C 4.531106 4.159357 7.377926 5.128838 4.792032 26 C 9.121709 9.106151 2.508299 10.483580 10.473150 27 C 8.092844 7.513903 2.483596 9.390196 8.886968 28 C 10.316843 10.099793 3.779016 11.670374 11.478466 29 C 9.415919 8.685059 3.763031 10.695065 10.045682 30 C 10.448303 9.911569 4.266800 11.766144 11.284970 31 C 11.802145 11.137172 5.704946 13.104664 12.499398 32 H 2.764989 3.840230 4.315443 3.983074 4.804377 33 H 4.122717 4.471344 3.648943 5.449180 5.723127 34 H 2.942552 4.211792 4.667366 4.231146 5.211956 35 H 4.560615 3.778953 4.066317 5.578492 4.940562 36 H 3.393705 2.953434 5.334120 4.168972 3.801350 37 H 4.581393 4.586178 4.292227 5.538651 5.538121 38 H 3.964812 2.858731 4.913375 5.016009 4.172589 39 H 3.354319 1.083662 6.547127 3.872964 2.149052 40 H 2.153685 3.871946 8.652154 1.082645 3.412905 41 H 3.838737 2.167502 8.870300 3.399977 1.083186 42 H 3.331021 4.695816 7.083360 3.994157 5.207212 43 H 7.561844 8.280493 2.213116 8.908300 9.542031 44 H 5.405531 4.679184 8.120148 5.875530 5.195336 45 H 9.245980 9.498321 2.735570 10.610785 10.839819 46 H 7.322621 6.547572 2.671348 8.575362 7.909958 47 H 11.253710 11.133743 4.655852 12.616013 12.510987 48 H 9.754731 8.768534 4.633225 10.978479 10.094636 21 22 23 24 25 21 C 0.000000 22 C 6.828731 0.000000 23 C 4.758440 8.822295 0.000000 24 C 7.921335 2.537254 9.766834 0.000000 25 C 2.090487 7.697029 5.220355 8.152746 0.000000 26 C 9.006248 3.024563 11.070629 1.401107 9.319130 27 C 8.082697 3.766197 9.711549 1.400661 7.965247 28 C 10.080013 4.406228 12.172974 2.421726 10.190231 29 C 9.261627 4.947835 10.946265 2.421504 8.964175 30 C 10.194763 5.204322 12.116356 2.791899 10.028386 31 C 11.455862 6.618331 13.393475 4.230062 11.145650 32 H 4.771206 4.231647 4.833506 5.696985 5.925309 33 H 3.247137 3.812087 6.102912 4.677483 3.887983 34 H 2.643766 4.432729 5.190452 5.956528 4.134245 35 H 6.320123 4.865799 5.704536 4.856659 6.508991 36 H 5.987250 5.799077 4.309332 6.372102 6.460075 37 H 6.876438 4.680714 5.933331 5.332226 7.535411 38 H 3.771808 5.619511 5.062882 5.615340 3.253218 39 H 4.685611 7.216241 3.372961 7.353930 4.246652 40 H 4.577386 8.517824 2.162733 9.982241 5.825362 41 H 5.647635 9.387430 2.141042 9.782380 5.308956 42 H 1.081177 6.850705 4.882565 8.259301 3.151401 43 H 7.547554 1.079854 9.792202 2.941931 8.482233 44 H 3.134654 8.547868 5.754032 8.766385 1.080431 45 H 9.153947 2.729462 11.315843 2.161584 9.688969 46 H 7.435651 4.028631 8.799734 2.146040 7.201872 47 H 10.955856 5.071108 13.168126 3.406358 11.128244 48 H 9.589060 5.889957 11.098087 3.406361 9.065810 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806462 6.149683 8.075899 7.528620 8.390661 33 H 5.780697 4.950273 6.877396 6.193702 7.054114 34 H 6.988965 6.420781 8.219720 7.741325 8.550393 35 H 6.176561 4.654187 7.116005 5.837037 6.969783 36 H 7.648324 6.342958 8.704448 7.577589 8.672887 37 H 6.462792 5.534562 7.555841 6.774980 7.691141 38 H 6.955090 5.254539 7.815448 6.342948 7.548533 39 H 8.744791 6.943567 9.630499 8.022778 9.309276 40 H 11.153279 10.224980 12.388474 11.556674 12.572585 41 H 11.163477 9.422894 12.095306 10.502760 11.794544 42 H 9.274397 8.582618 10.428111 9.816500 10.673573 43 H 2.918414 4.303615 4.249159 5.302191 5.278465 44 H 9.939311 8.434824 10.709412 9.324451 10.427460 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408316 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379079 3.333629 0.000000 34 H 9.928661 2.566057 1.782873 0.000000 35 H 8.218368 3.061711 4.259106 4.695700 0.000000 36 H 9.956969 2.504802 4.744239 4.525668 1.777798 37 H 9.003745 2.489249 4.906690 4.832542 1.774855 38 H 8.728122 4.038494 2.561579 3.504909 3.445332 39 H 10.466166 4.293020 4.513016 4.671307 3.443482 40 H 13.937593 4.519608 6.127586 4.697428 6.465889 41 H 12.945002 5.777834 6.578204 6.219794 5.491012 42 H 11.981551 4.679430 3.638691 2.536016 6.706078 43 H 6.620855 5.168318 4.627726 5.194603 5.928364 44 H 11.456325 6.865324 4.777289 5.185969 7.123367 45 H 4.587777 6.827829 5.989854 6.995709 6.632349 46 H 4.602265 5.587078 4.443319 5.918999 3.813178 47 H 2.673263 8.952485 7.774408 9.061411 8.130944 48 H 2.673062 8.064302 6.677417 8.280396 6.065663 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957397 4.797997 0.000000 39 H 3.080947 4.623811 2.397949 0.000000 40 H 4.991616 6.210285 5.991029 4.955543 0.000000 41 H 4.454863 6.225476 4.733090 2.503269 4.296828 42 H 6.209588 6.993072 4.582502 5.349249 4.207101 43 H 6.843924 5.658402 6.597549 8.271193 9.357591 44 H 7.145820 8.296363 3.770864 4.608807 6.600522 45 H 7.949329 6.662448 7.477698 9.249066 11.192614 46 H 5.524773 4.943686 4.330786 5.920606 9.461816 47 H 9.685535 8.461801 8.850748 10.690535 13.297014 48 H 7.831956 7.198456 6.433492 8.000959 11.896712 41 42 43 44 45 41 H 0.000000 42 H 6.131506 0.000000 43 H 10.429481 7.500896 0.000000 44 H 5.513190 4.167609 9.336352 0.000000 45 H 11.601486 9.300051 2.270612 10.388444 0.000000 46 H 8.400368 8.003033 4.771634 7.640092 4.294486 47 H 13.148725 11.257172 4.706574 11.657784 2.462448 48 H 10.447353 10.234804 6.321890 9.311258 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985784177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000002 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2336 1761. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003249 -0.000001948 2 9 0.000000329 -0.000002436 -0.000000555 3 9 -0.000000119 0.000001250 -0.000000131 4 8 -0.000000149 0.000001293 0.000000486 5 7 0.000000117 -0.000001339 0.000002904 6 7 -0.000000079 -0.000000191 -0.000001313 7 7 -0.000000506 0.000000563 0.000004028 8 7 -0.000000124 -0.000001119 0.000004645 9 7 -0.000000355 0.000002705 -0.000000101 10 6 0.000000068 0.000000084 0.000000134 11 6 0.000000280 -0.000000455 -0.000001501 12 6 0.000000076 -0.000001396 0.000001359 13 6 0.000000018 0.000000275 0.000000066 14 6 0.000000090 0.000001088 -0.000002747 15 6 0.000000219 -0.000000965 -0.000001737 16 6 0.000000095 -0.000000832 -0.000000152 17 6 -0.000000279 0.000001900 0.000000174 18 6 0.000000332 -0.000001232 -0.000001460 19 6 0.000000042 -0.000000632 -0.000000394 20 6 -0.000000307 0.000002225 0.000000225 21 6 -0.000000025 -0.000002147 0.000003595 22 6 0.000000340 -0.000002628 -0.000001594 23 6 -0.000000083 0.000000955 -0.000000038 24 6 0.000000108 -0.000000274 -0.000001154 25 6 -0.000000275 0.000000135 0.000004621 26 6 0.000000217 -0.000001137 -0.000001429 27 6 -0.000000118 0.000001352 -0.000000530 28 6 0.000000098 -0.000000340 -0.000001147 29 6 -0.000000292 0.000002097 -0.000000347 30 6 -0.000000144 0.000001219 -0.000000534 31 6 -0.000000056 0.000002182 -0.000000381 32 1 0.000000287 -0.000001422 -0.000002076 33 1 0.000000094 -0.000001469 0.000001593 34 1 0.000000220 -0.000002562 0.000000831 35 1 -0.000000073 0.000001993 -0.000002420 36 1 -0.000000014 0.000001495 -0.000002893 37 1 0.000000160 0.000000668 -0.000004058 38 1 -0.000000295 0.000001533 0.000001774 39 1 -0.000000350 0.000002916 0.000000521 40 1 0.000000226 -0.000001614 -0.000000568 41 1 -0.000000404 0.000003458 0.000000439 42 1 0.000000120 -0.000003203 0.000003109 43 1 0.000000563 -0.000003709 -0.000001680 44 1 -0.000000501 0.000001049 0.000005890 45 1 0.000000379 -0.000002405 -0.000001823 46 1 -0.000000205 0.000001934 -0.000000404 47 1 0.000000200 -0.000000982 -0.000001355 48 1 -0.000000380 0.000003368 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005890 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000067 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= 3.73D-11 DEPred=-3.69D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00257 0.00360 0.00498 0.00569 Eigenvalues --- 0.00857 0.00928 0.01257 0.01475 0.01511 Eigenvalues --- 0.01614 0.01818 0.01947 0.02089 0.02107 Eigenvalues --- 0.02147 0.02155 0.02184 0.02191 0.02194 Eigenvalues --- 0.02200 0.02210 0.02217 0.02236 0.02255 Eigenvalues --- 0.02265 0.02273 0.02282 0.02303 0.02482 Eigenvalues --- 0.02507 0.02602 0.02738 0.02804 0.04042 Eigenvalues --- 0.04878 0.05172 0.05280 0.05616 0.05642 Eigenvalues --- 0.05724 0.05796 0.06312 0.06684 0.07073 Eigenvalues --- 0.07784 0.08272 0.08396 0.09258 0.12492 Eigenvalues --- 0.14609 0.14923 0.15900 0.15961 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16029 0.16092 0.16122 0.16342 0.17226 Eigenvalues --- 0.17658 0.19431 0.20409 0.21356 0.22017 Eigenvalues --- 0.22480 0.22761 0.23457 0.23978 0.24089 Eigenvalues --- 0.24367 0.24481 0.24901 0.24996 0.25228 Eigenvalues --- 0.25327 0.25722 0.25978 0.26744 0.27636 Eigenvalues --- 0.28260 0.29160 0.29547 0.30714 0.31601 Eigenvalues --- 0.32802 0.33232 0.33976 0.34287 0.34509 Eigenvalues --- 0.34569 0.34588 0.34654 0.34934 0.35152 Eigenvalues --- 0.35467 0.35490 0.35503 0.35569 0.35631 Eigenvalues --- 0.35717 0.35733 0.35942 0.36119 0.36303 Eigenvalues --- 0.37078 0.39736 0.40539 0.42030 0.42578 Eigenvalues --- 0.43009 0.43403 0.44454 0.45993 0.46315 Eigenvalues --- 0.46747 0.46889 0.47327 0.47517 0.47652 Eigenvalues --- 0.48099 0.49490 0.49740 0.50603 0.52466 Eigenvalues --- 0.53073 0.53362 0.54769 0.56836 0.60801 Eigenvalues --- 0.64280 0.66240 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.41392876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49796685D-03 Quartic linear search produced a step of -0.79668. Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 -0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 -0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 -0.00000 -0.00001 -0.00001 3.12619 D5 -2.89365 -0.00000 0.00001 0.00001 0.00002 -2.89363 D6 -0.81477 0.00000 0.00001 0.00001 0.00002 -0.81475 D7 1.30803 0.00000 0.00001 0.00001 0.00002 1.30804 D8 3.02886 -0.00000 -0.00001 0.00000 -0.00001 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 -0.00002 0.00000 -0.00002 -1.02082 D11 1.05556 -0.00000 -0.00002 0.00000 -0.00002 1.05554 D12 3.12571 -0.00000 -0.00002 -0.00000 -0.00002 3.12569 D13 1.96476 -0.00000 -0.00004 0.00000 -0.00003 1.96472 D14 -2.24207 -0.00000 -0.00003 0.00000 -0.00003 -2.24210 D15 -0.17192 -0.00000 -0.00003 0.00000 -0.00003 -0.17195 D16 -0.02037 0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00001 -0.00000 0.00001 -3.01885 D19 0.12920 -0.00000 0.00002 -0.00000 0.00001 0.12922 D20 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00001 -0.00001 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 0.00000 -0.00001 0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00001 0.00001 -0.00000 1.23034 D32 -3.00301 0.00000 -0.00001 0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 -0.00001 0.00001 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00001 0.00001 -0.00000 -0.83568 D35 1.21415 -0.00000 -0.00001 0.00000 -0.00000 1.21415 D36 1.17269 0.00000 -0.00001 0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 -0.00001 0.00001 -0.00000 -2.95893 D38 -0.90909 0.00000 -0.00001 0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00001 1.29165 D40 -0.78880 -0.00000 -0.00000 -0.00000 -0.00001 -0.78881 D41 -2.89954 -0.00000 -0.00001 -0.00000 -0.00001 -2.89954 D42 -2.94396 0.00000 -0.00000 -0.00000 -0.00001 -2.94397 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00001 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00001 -0.85198 D45 -0.83171 -0.00000 -0.00000 -0.00000 -0.00001 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00001 -2.91218 D47 1.26028 -0.00000 -0.00001 -0.00000 -0.00001 1.26027 D48 -3.03994 -0.00000 -0.00000 -0.00000 -0.00001 -3.03995 D49 0.10377 -0.00000 -0.00001 -0.00000 -0.00001 0.10376 D50 1.18535 0.00000 -0.00000 -0.00000 -0.00001 1.18534 D51 -1.95412 0.00000 -0.00001 -0.00000 -0.00001 -1.95413 D52 -0.93338 0.00000 -0.00000 -0.00000 -0.00001 -0.93339 D53 2.21033 0.00000 -0.00001 -0.00000 -0.00001 2.21032 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12668 -0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86219 0.00000 0.00001 -0.00000 0.00001 1.86219 D64 -1.28075 0.00000 0.00000 0.00000 0.00001 -1.28075 D65 -2.25826 0.00000 0.00001 -0.00000 0.00001 -2.25825 D66 0.88199 -0.00000 0.00000 0.00000 0.00001 0.88199 D67 -0.17274 0.00000 0.00001 -0.00000 0.00001 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00001 2.96751 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13249 D77 3.13623 0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12612 0.00000 0.00000 0.00001 0.00001 -3.12611 D87 3.13866 0.00000 0.00000 -0.00001 -0.00000 3.13865 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95475 0.00000 0.00002 0.00006 0.00008 -2.95467 D90 0.18700 0.00000 0.00002 0.00006 0.00008 0.18708 D91 0.19558 0.00000 0.00002 0.00006 0.00008 0.19567 D92 -2.94586 0.00000 0.00002 0.00006 0.00008 -2.94577 D93 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 0.00000 0.00000 -3.13307 D102 0.02210 -0.00000 0.00000 0.00001 0.00001 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00001 0.00001 -3.11964 D105 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00001 3.12371 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.753564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752666 -1.558266 2.612197 2 9 0 -3.552792 -0.913472 1.744700 3 9 0 -6.942280 -0.983772 -1.480261 4 8 0 -0.784728 0.299780 -1.228694 5 7 0 -2.195071 2.003856 0.780021 6 7 0 1.567059 -1.040573 0.239580 7 7 0 -1.987651 2.740473 -0.330809 8 7 0 -3.818696 3.468484 0.763950 9 7 0 8.690399 0.793419 -1.725971 10 6 0 -1.505635 -0.182747 -0.121263 11 6 0 -0.868715 -1.542335 0.286355 12 6 0 -1.380645 0.832185 1.040492 13 6 0 -2.976782 -0.398532 -0.489470 14 6 0 -0.781420 -2.492672 -0.910471 15 6 0 0.496268 -1.355260 0.897796 16 6 0 -3.934129 -0.758531 0.456873 17 6 0 -3.422981 -0.244147 -1.802615 18 6 0 2.665672 -0.935741 1.068867 19 6 0 -5.270531 -0.961034 0.160311 20 6 0 -4.755771 -0.438711 -2.153993 21 6 0 -3.296024 2.440595 1.410752 22 6 0 2.411263 -1.178435 2.391194 23 6 0 -5.654896 -0.793802 -1.161565 24 6 0 3.970058 -0.574372 0.482551 25 6 0 -2.984922 3.607710 -0.295471 26 6 0 5.154758 -0.667942 1.224731 27 6 0 4.028567 -0.127813 -0.843727 28 6 0 6.371131 -0.315020 0.662375 29 6 0 5.240749 0.226095 -1.416996 30 6 0 6.415550 0.134402 -0.662833 31 6 0 7.675680 0.499479 -1.251987 32 1 0 -1.522905 -1.974272 1.051122 33 1 0 -0.335054 1.139775 1.120118 34 1 0 -1.708657 0.407021 1.988982 35 1 0 -0.118689 -2.072812 -1.667801 36 1 0 -1.769882 -2.649095 -1.348390 37 1 0 -0.384403 -3.458567 -0.591145 38 1 0 -1.020708 1.236750 -1.346080 39 1 0 -2.697597 0.027137 -2.560604 40 1 0 -5.980162 -1.235946 0.930354 41 1 0 -5.099547 -0.319848 -3.174278 42 1 0 -3.663229 1.988301 2.321540 43 1 0 3.089879 -1.147470 3.230601 44 1 0 -3.107184 4.364426 -1.056893 45 1 0 5.132903 -1.030839 2.246601 46 1 0 3.110539 -0.060504 -1.415515 47 1 0 7.286377 -0.390530 1.238527 48 1 0 5.283768 0.573989 -2.442979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439064 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535235 4.239720 6.294938 0.000000 5 N 4.973403 3.359288 6.047379 2.987955 0.000000 6 N 2.561358 5.338016 8.681586 3.079493 4.869727 7 N 5.886406 4.484274 6.303935 2.865345 1.348914 8 N 7.041420 4.498235 5.883523 4.818327 2.186676 9 N 9.346536 12.839578 15.735293 9.501000 11.235596 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118736 6.349891 2.386591 3.818167 12 C 3.568688 2.874274 6.370532 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827392 14 C 3.954203 4.150217 6.368487 2.810527 5.007487 15 C 1.745315 4.160206 7.818258 2.983633 4.305907 16 C 5.220254 1.352006 3.584996 3.725572 3.280172 17 C 6.217194 3.612242 3.610599 2.754201 3.637484 18 C 2.535547 6.255122 9.940478 4.325570 5.687837 19 C 6.530493 2.337344 2.342379 4.862243 4.316603 20 C 7.369725 4.107598 2.351984 4.143758 4.596928 21 C 5.816034 3.380417 5.777494 4.225680 1.341887 22 C 1.715825 6.004841 10.124960 5.050055 5.825904 23 C 7.475462 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635528 11.095015 5.128400 6.689137 25 C 7.007954 4.992581 6.176254 4.080951 2.086359 26 C 4.700654 8.726516 12.399800 6.498713 7.833023 27 C 4.972035 8.049486 11.022582 4.847560 6.776005 28 C 6.075740 10.000691 13.501297 7.427007 8.875294 29 C 6.289771 9.413889 12.243119 6.028868 7.954793 30 C 6.757159 10.308351 13.429450 7.224372 8.928576 31 C 8.191115 11.707056 14.694792 8.462797 10.189403 32 H 2.790742 2.393071 6.062888 3.303600 4.043612 33 H 3.269382 3.867786 7.411266 2.534702 2.078934 34 H 3.210742 2.281274 6.431234 3.349415 2.061084 35 H 4.397999 4.978182 6.912494 2.503121 5.188681 36 H 4.820727 3.969680 5.435475 3.111386 5.134284 37 H 3.894287 4.687469 7.065471 3.833001 5.915799 38 H 5.159935 4.537380 6.325641 0.973334 2.547132 39 H 6.416829 4.489070 4.495154 2.346783 3.914042 40 H 6.947191 2.580557 2.607744 5.832022 4.984559 41 H 8.322582 5.190490 2.589624 4.773563 5.428818 42 H 5.671221 2.960613 5.834302 4.872476 2.128852 43 H 2.452292 6.810854 11.084369 6.082139 6.623209 44 H 7.964857 5.991969 6.594727 4.684513 3.127058 45 H 4.426998 8.700976 12.637316 6.990463 8.065943 46 H 4.901563 7.423914 10.095334 3.916351 6.101758 47 H 6.777902 10.863575 14.498221 8.467965 9.789850 48 H 7.115630 9.891107 12.362431 6.194862 8.268330 6 7 8 9 10 6 N 0.000000 7 N 5.220882 0.000000 8 N 7.043643 2.254157 0.000000 9 N 7.613730 10.943411 13.032004 0.000000 10 C 3.210533 2.970095 4.411955 10.367599 0.000000 11 C 2.487358 4.469379 5.834278 10.043996 1.555731 12 C 3.582966 2.427032 3.601477 10.444173 1.547703 13 C 4.646528 3.294981 4.151348 11.792913 1.531801 14 C 2.991081 5.401555 6.896673 10.058767 2.546190 15 C 1.295712 4.945134 6.473433 8.868188 2.533946 16 C 5.512698 4.080717 4.239726 12.905506 2.561904 17 C 5.450262 3.624133 4.530726 12.157976 2.550868 18 C 1.380455 6.093197 7.844565 6.862831 4.402637 19 C 6.838512 4.971886 4.700301 14.196610 3.854796 20 C 6.787460 4.592787 4.965749 13.509287 3.841990 21 C 6.094239 2.198818 1.322155 12.499062 3.526257 22 C 2.315410 6.489805 7.940665 7.763170 4.758773 23 C 7.360757 5.160421 5.024572 14.443868 4.321109 24 C 2.459833 6.866151 8.780008 5.387954 5.522787 25 C 6.527890 1.322082 1.355335 12.094614 4.072617 26 C 3.739112 8.065419 9.891674 4.831457 6.812338 27 C 2.840018 6.684685 8.780519 4.833188 5.581430 28 C 4.876914 8.954981 10.870041 3.508823 7.916756 29 C 4.224297 7.729920 9.866263 3.509617 6.881843 30 C 5.069790 8.804296 10.857790 2.596056 7.946008 31 C 6.473931 9.962459 12.041581 1.157893 9.275803 32 H 3.328404 4.935031 5.914111 10.940016 2.141108 33 H 3.024449 2.720018 4.205414 9.469899 2.158785 34 H 3.985756 3.302160 3.914783 11.049459 2.200495 35 H 2.746883 5.333692 7.092913 9.263838 2.808512 36 H 4.030406 5.489111 6.788548 11.018664 2.767406 37 H 3.216365 6.408297 7.849502 10.085596 3.494130 38 H 3.794345 2.055951 4.154708 9.728642 1.936569 39 H 5.212325 3.583044 4.914508 11.444224 2.723088 40 H 7.581286 5.774304 5.179893 15.046586 4.715561 41 H 7.524461 5.209106 5.612636 13.910412 4.717616 42 H 6.392538 3.226186 2.154344 13.054586 3.916114 43 H 3.358067 7.319907 8.667168 7.726609 5.769266 44 H 7.262465 2.101851 2.150449 12.344339 4.910921 45 H 4.091879 8.459794 10.127847 5.636047 7.099030 46 H 2.466213 5.917228 8.075773 5.653354 4.795737 47 H 5.842178 9.913303 11.766047 3.487300 8.898971 48 H 4.859717 7.875814 10.075581 3.488178 7.215193 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063050 0.000000 15 C 1.507327 2.885842 3.860300 2.489181 0.000000 16 C 3.168626 3.064518 1.393441 3.849214 4.492095 17 C 3.545894 3.662360 1.395449 3.581847 4.887464 18 C 3.670446 4.415773 5.878290 4.268988 2.216207 19 C 4.441822 4.372820 2.449470 4.862571 5.827115 20 C 4.720433 4.817819 2.436606 4.643335 6.143077 21 C 4.797899 2.528389 3.431239 6.004034 5.390095 22 C 3.914207 4.499506 6.159342 4.777178 2.434894 23 C 5.056115 5.075639 2.789309 5.167201 6.510992 24 C 4.938539 5.560550 7.016718 5.310078 3.584610 25 C 5.598198 3.473045 4.010944 6.515236 6.178482 26 C 6.158517 6.707892 8.314626 6.567110 4.720256 27 C 5.221238 5.807878 7.019523 5.360316 4.125125 28 C 7.352759 7.845323 9.418981 7.640354 5.970891 29 C 6.584398 7.088685 8.293267 6.626823 5.510811 30 C 7.534780 8.010548 9.409037 7.665456 6.300202 31 C 8.918643 9.347898 10.717407 8.977313 7.720465 32 H 1.095172 2.810080 2.640102 2.160181 2.117486 33 H 2.858963 1.092801 3.454836 4.185355 2.639265 34 H 2.721108 1.089949 2.898238 4.204142 3.026221 35 H 2.159321 4.167300 3.515732 1.090433 2.734106 36 H 2.170118 4.239997 2.694325 1.092382 3.443080 37 H 2.162523 4.697370 4.011805 1.092037 2.723312 38 H 3.226648 2.447233 2.689637 3.762393 3.748961 39 H 3.730045 3.917953 2.132776 3.569890 4.906356 40 H 5.160960 5.044289 3.425997 5.656405 6.477611 41 H 5.600928 5.737743 3.423524 5.337809 6.997643 42 H 4.941323 2.861446 3.750993 6.231358 5.523392 43 H 4.949239 5.357350 7.155712 5.826234 3.494563 44 H 6.457932 4.456084 4.798410 7.242265 7.037079 45 H 6.334320 6.881270 8.582126 6.861726 4.839722 46 H 4.574565 5.196114 6.166628 4.617126 3.723199 47 H 8.290887 8.755086 10.407616 8.609677 6.866759 48 H 7.055575 7.524336 8.543926 6.967029 6.148408 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767230 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106274 2.427715 0.000000 21 C 3.398745 4.189235 6.859909 4.127149 4.809227 22 C 6.646947 7.245641 1.368274 8.002128 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906374 7.745195 1.475051 9.254286 9.116460 25 C 4.531123 4.159349 7.377912 5.128856 4.792027 26 C 9.121714 9.106153 2.508298 10.483584 10.473151 27 C 8.092830 7.513891 2.483595 9.390184 8.886959 28 C 10.316847 10.099793 3.779015 11.670377 11.478465 29 C 9.415905 8.685047 3.763030 10.695053 10.045672 30 C 10.448298 9.911563 4.266799 11.766139 11.284964 31 C 11.802139 11.137165 5.704945 13.104658 12.499392 32 H 2.764988 3.840239 4.315442 3.983076 4.804386 33 H 4.122718 4.471342 3.648938 5.449179 5.723125 34 H 2.942549 4.211785 4.667373 4.231141 5.211948 35 H 4.560609 3.778959 4.066318 5.578487 4.940566 36 H 3.393696 2.953444 5.334122 4.168965 3.801358 37 H 4.581385 4.586187 4.292231 5.538646 5.538130 38 H 3.964821 2.858740 4.913358 5.016020 4.172599 39 H 3.354319 1.083662 6.547125 3.872964 2.149052 40 H 2.153685 3.871946 8.652153 1.082645 3.412905 41 H 3.838737 2.167502 8.870300 3.399977 1.083186 42 H 3.330983 4.695763 7.083375 3.994108 5.207151 43 H 7.561847 8.280495 2.213115 8.908304 9.542034 44 H 5.405554 4.679185 8.120129 5.875557 5.195342 45 H 9.245991 9.498325 2.735568 10.610792 10.839821 46 H 7.322597 6.547553 2.671348 8.575343 7.909944 47 H 11.253718 11.133747 4.655852 12.616020 12.510988 48 H 9.754711 8.768517 4.633224 10.978462 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828745 0.000000 23 C 4.758405 8.822298 0.000000 24 C 7.921333 2.537253 9.766831 0.000000 25 C 2.090487 7.697023 5.220363 8.152722 0.000000 26 C 9.006293 3.024567 11.070630 1.401107 9.319153 27 C 8.082637 3.766190 9.711540 1.400661 7.965158 28 C 10.080048 4.406229 12.172975 2.421725 10.190241 29 C 9.261569 4.947828 10.946255 2.421504 8.964084 30 C 10.194751 5.204319 12.116351 2.791898 10.028345 31 C 11.455846 6.618327 13.393469 4.230061 11.145604 32 H 4.771198 4.231646 4.833512 5.696985 5.925312 33 H 3.247145 3.812083 6.102911 4.677475 3.887982 34 H 2.643768 4.432739 5.190446 5.956531 4.134246 35 H 6.320109 4.865799 5.704535 4.856664 6.508987 36 H 5.987230 5.799077 4.309332 6.372106 6.460075 37 H 6.876426 4.680715 5.933333 5.332235 7.535409 38 H 3.771793 5.619497 5.062892 5.615318 3.253209 39 H 4.685570 7.216242 3.372961 7.353926 4.246632 40 H 4.577372 8.517826 2.162733 9.982238 5.825385 41 H 5.647588 9.387433 2.141042 9.782377 5.308944 42 H 1.081177 6.850731 4.882505 8.259312 3.151401 43 H 7.547570 1.079854 9.792205 2.941927 8.482224 44 H 3.134654 8.547857 5.754052 8.766353 1.080431 45 H 9.154033 2.729472 11.315847 2.161584 9.689033 46 H 7.435545 4.028621 8.799719 2.146040 7.201731 47 H 10.955918 5.071112 13.168129 3.406357 11.128282 48 H 9.588967 5.889949 11.098074 3.406360 9.065677 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806454 6.149691 8.075893 7.528627 8.390662 33 H 5.780728 4.950217 6.877417 6.193652 7.054100 34 H 6.988997 6.420749 8.219745 7.741295 8.550390 35 H 6.176539 4.654229 7.115990 5.837075 6.969794 36 H 7.648304 6.342993 8.704435 7.577623 8.672897 37 H 6.462762 5.534620 7.555822 6.775034 7.691159 38 H 6.955092 5.254481 7.815444 6.342894 7.548505 39 H 8.744791 6.943555 9.630498 8.022765 9.309269 40 H 11.153283 10.224968 12.388477 11.556663 12.572580 41 H 11.163477 9.422887 12.095304 10.502752 11.794539 42 H 9.274454 8.582574 10.428159 9.816457 10.673575 43 H 2.918422 4.303602 4.249162 5.302177 5.278457 44 H 9.939326 8.434725 10.709414 9.324346 10.427408 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379064 3.333622 0.000000 34 H 9.928656 2.566055 1.782874 0.000000 35 H 8.218380 3.061711 4.259109 4.695703 0.000000 36 H 9.956981 2.504803 4.744238 4.525665 1.777798 37 H 9.003765 2.489249 4.906689 4.832543 1.774855 38 H 8.728093 4.038494 2.561573 3.504905 3.445336 39 H 10.466159 4.293030 4.513013 4.671300 3.443494 40 H 13.937588 4.519607 6.127586 4.697424 6.465881 41 H 12.944996 5.777844 6.578201 6.219785 5.491020 42 H 11.981550 4.679415 3.638703 2.536019 6.706059 43 H 6.620847 5.168318 4.627719 5.194613 5.928364 44 H 11.456266 6.865329 4.777285 5.185970 7.123365 45 H 4.587778 6.827812 5.989915 6.995767 6.632305 46 H 4.602265 5.587093 4.443220 5.918938 3.813259 47 H 2.673262 8.952475 7.774449 9.061451 8.130917 48 H 2.673062 8.064314 6.677344 8.280347 6.065723 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957405 4.798000 0.000000 39 H 3.080964 4.623826 2.397955 0.000000 40 H 4.991605 6.210276 5.991040 4.955543 0.000000 41 H 4.454877 6.225489 4.733099 2.503269 4.296828 42 H 6.209556 6.993053 4.582485 5.349199 4.207058 43 H 6.843925 5.658405 6.597533 8.271193 9.357596 44 H 7.145825 8.296365 3.770857 4.608793 6.600554 45 H 7.949287 6.662382 7.477717 9.249069 11.192622 46 H 5.524837 4.943788 4.330692 5.920587 9.461797 47 H 9.685509 8.461762 8.850757 10.690537 13.297021 48 H 7.832010 7.198538 6.433418 8.000942 11.896695 41 42 43 44 45 41 H 0.000000 42 H 6.131442 0.000000 43 H 10.429484 7.500927 0.000000 44 H 5.513189 4.167609 9.336337 0.000000 45 H 11.601486 9.300148 2.270641 10.388503 0.000000 46 H 8.400358 8.002943 4.771616 7.639940 4.294485 47 H 13.148724 11.257247 4.706582 11.657815 2.462450 48 H 10.447342 10.234728 6.321873 9.311107 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893676 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2993221376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-118391.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2404 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2285 1737. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003189 -0.000001851 2 9 0.000000328 -0.000002456 -0.000000492 3 9 -0.000000039 0.000001258 -0.000000093 4 8 -0.000000077 0.000001298 0.000000583 5 7 -0.000000120 -0.000001464 0.000002725 6 7 -0.000000043 -0.000000051 -0.000001363 7 7 -0.000000355 0.000000495 0.000003405 8 7 0.000000086 -0.000001242 0.000004848 9 7 -0.000000331 0.000002763 -0.000000103 10 6 0.000000132 0.000000094 0.000000001 11 6 0.000000236 -0.000000572 -0.000001608 12 6 0.000000278 -0.000001450 0.000001472 13 6 0.000000221 0.000000481 0.000000057 14 6 0.000000101 0.000001155 -0.000002768 15 6 0.000000275 -0.000001022 -0.000001678 16 6 -0.000000085 -0.000000878 0.000000027 17 6 -0.000000415 0.000001842 -0.000000034 18 6 0.000000246 -0.000001157 -0.000001519 19 6 0.000000005 -0.000000628 -0.000000387 20 6 -0.000000297 0.000002218 0.000000326 21 6 -0.000000309 -0.000001719 0.000003818 22 6 0.000000381 -0.000002781 -0.000001599 23 6 -0.000000074 0.000000995 -0.000000208 24 6 0.000000156 -0.000000309 -0.000001103 25 6 -0.000000378 0.000000025 0.000004912 26 6 0.000000140 -0.000001053 -0.000001342 27 6 -0.000000148 0.000001177 -0.000000560 28 6 0.000000076 -0.000000383 -0.000000888 29 6 -0.000000366 0.000002102 -0.000000468 30 6 -0.000000224 0.000001266 -0.000000601 31 6 0.000000098 0.000002147 -0.000000453 32 1 0.000000214 -0.000001451 -0.000002113 33 1 0.000000111 -0.000001376 0.000001637 34 1 0.000000170 -0.000002636 0.000000865 35 1 -0.000000076 0.000002006 -0.000002415 36 1 -0.000000017 0.000001502 -0.000002874 37 1 0.000000167 0.000000696 -0.000004036 38 1 -0.000000409 0.000001540 0.000001753 39 1 -0.000000326 0.000002895 0.000000527 40 1 0.000000220 -0.000001604 -0.000000563 41 1 -0.000000384 0.000003447 0.000000481 42 1 0.000000182 -0.000003198 0.000003049 43 1 0.000000537 -0.000003762 -0.000001675 44 1 -0.000000447 0.000000980 0.000005887 45 1 0.000000394 -0.000002298 -0.000001880 46 1 -0.000000186 0.000001901 -0.000000407 47 1 0.000000235 -0.000000929 -0.000001343 48 1 -0.000000361 0.000003324 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005887 RMS 0.000001606 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 0.000000081 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= 5.91D-12 DEPred=-9.75D-12 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00067 0.00281 0.00425 0.00552 0.00583 Eigenvalues --- 0.00856 0.00920 0.01277 0.01483 0.01511 Eigenvalues --- 0.01613 0.01822 0.01955 0.02091 0.02109 Eigenvalues --- 0.02147 0.02157 0.02185 0.02191 0.02193 Eigenvalues --- 0.02200 0.02209 0.02216 0.02236 0.02258 Eigenvalues --- 0.02267 0.02273 0.02282 0.02308 0.02494 Eigenvalues --- 0.02505 0.02663 0.02721 0.02812 0.04038 Eigenvalues --- 0.04875 0.05191 0.05293 0.05632 0.05644 Eigenvalues --- 0.05725 0.05817 0.06447 0.06772 0.07047 Eigenvalues --- 0.07794 0.08271 0.08404 0.09261 0.12475 Eigenvalues --- 0.14669 0.15077 0.15915 0.15954 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16027 0.16084 0.16121 0.16368 0.17247 Eigenvalues --- 0.17799 0.19483 0.20421 0.21512 0.22015 Eigenvalues --- 0.22498 0.22765 0.23461 0.23996 0.24090 Eigenvalues --- 0.24428 0.24516 0.24907 0.24998 0.25222 Eigenvalues --- 0.25342 0.25721 0.25977 0.26777 0.27649 Eigenvalues --- 0.28453 0.29179 0.29557 0.30763 0.31534 Eigenvalues --- 0.32838 0.33355 0.33970 0.34318 0.34534 Eigenvalues --- 0.34574 0.34591 0.34728 0.34944 0.35150 Eigenvalues --- 0.35468 0.35496 0.35505 0.35579 0.35637 Eigenvalues --- 0.35722 0.35739 0.35945 0.36123 0.36303 Eigenvalues --- 0.37127 0.39867 0.40579 0.42075 0.42580 Eigenvalues --- 0.43021 0.43453 0.44614 0.46007 0.46311 Eigenvalues --- 0.46751 0.46855 0.47333 0.47510 0.47653 Eigenvalues --- 0.48160 0.49586 0.49836 0.50550 0.52555 Eigenvalues --- 0.53132 0.53495 0.54807 0.56847 0.60925 Eigenvalues --- 0.64389 0.66157 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.44590076D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14607 0.85393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 0.00000 -0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11029 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00630 0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00001 -0.00000 0.00001 3.12620 D5 -2.89363 -0.00000 -0.00001 0.00000 -0.00001 -2.89364 D6 -0.81475 -0.00000 -0.00001 0.00000 -0.00001 -0.81476 D7 1.30804 -0.00000 -0.00001 0.00000 -0.00001 1.30803 D8 3.02885 0.00000 0.00001 -0.00000 0.00001 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02082 0.00000 0.00001 -0.00001 0.00000 -1.02081 D11 1.05554 0.00000 0.00001 -0.00001 0.00001 1.05555 D12 3.12569 0.00000 0.00001 -0.00001 0.00001 3.12570 D13 1.96472 0.00000 0.00003 -0.00002 0.00001 1.96474 D14 -2.24210 0.00000 0.00003 -0.00001 0.00001 -2.24209 D15 -0.17195 0.00000 0.00003 -0.00001 0.00001 -0.17194 D16 -0.02037 -0.00000 0.00000 -0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00001 0.00000 -0.00001 -3.01886 D19 0.12922 -0.00000 -0.00001 0.00000 -0.00001 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00001 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00001 -0.00000 1.23033 D32 -3.00301 0.00000 0.00000 -0.00001 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00001 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00001 -0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00001 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00001 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00001 -0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00001 -0.00000 -0.90910 D39 1.29165 0.00000 0.00001 -0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00001 -0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00001 -0.00000 0.00000 0.10377 D50 1.18534 0.00000 0.00001 -0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00001 -0.00000 0.00001 -1.95413 D52 -0.93339 0.00000 0.00001 -0.00000 0.00000 -0.93339 D53 2.21032 0.00000 0.00001 -0.00000 0.00001 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12277 0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 -0.00001 0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00001 0.00000 -0.00001 -1.28075 D65 -2.25825 -0.00000 -0.00001 0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 -0.00001 -0.00000 -0.00001 0.88199 D67 -0.17274 -0.00000 -0.00001 0.00000 -0.00000 -0.17274 D68 2.96751 0.00000 -0.00001 -0.00000 -0.00001 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13249 -0.00000 0.00000 -0.00000 0.00000 -3.13249 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00001 0.00000 -0.00001 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00001 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00705 D89 -2.95467 -0.00000 -0.00007 0.00000 -0.00007 -2.95474 D90 0.18708 -0.00000 -0.00007 -0.00000 -0.00007 0.18701 D91 0.19567 -0.00000 -0.00007 0.00000 -0.00007 0.19559 D92 -2.94577 -0.00000 -0.00007 0.00000 -0.00007 -2.94584 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13307 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00001 -0.00000 -0.00001 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00001 0.00000 -0.00001 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00001 -0.00000 0.00000 3.12372 D112 -0.01113 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 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 0.000041 0.000004 NO Predicted change in Energy=-7.622107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558269 2.612193 2 9 0 -3.552800 -0.913480 1.744691 3 9 0 -6.942271 -0.983776 -1.480287 4 8 0 -0.784726 0.299801 -1.228681 5 7 0 -2.195086 2.003853 0.780044 6 7 0 1.567061 -1.040565 0.239579 7 7 0 -1.987671 2.740478 -0.330781 8 7 0 -3.818711 3.468482 0.763990 9 7 0 8.690406 0.793386 -1.725988 10 6 0 -1.505636 -0.182738 -0.121258 11 6 0 -0.868712 -1.542327 0.286350 12 6 0 -1.380655 0.832184 1.040507 13 6 0 -2.976780 -0.398525 -0.489473 14 6 0 -0.781414 -2.492653 -0.910484 15 6 0 0.496270 -1.355254 0.897793 16 6 0 -3.934131 -0.758532 0.456864 17 6 0 -3.422973 -0.244137 -1.802620 18 6 0 2.665675 -0.935739 1.068865 19 6 0 -5.270530 -0.961038 0.160294 20 6 0 -4.755760 -0.438703 -2.154005 21 6 0 -3.296036 2.440588 1.410783 22 6 0 2.411264 -1.178437 2.391191 23 6 0 -5.654889 -0.793803 -1.161583 24 6 0 3.970061 -0.574373 0.482548 25 6 0 -2.984943 3.607715 -0.295433 26 6 0 5.154753 -0.667874 1.224750 27 6 0 4.028580 -0.127891 -0.843755 28 6 0 6.371127 -0.314961 0.662391 29 6 0 5.240763 0.226008 -1.417028 30 6 0 6.415555 0.134383 -0.662843 31 6 0 7.675687 0.499452 -1.252001 32 1 0 -1.522903 -1.974271 1.051112 33 1 0 -0.335065 1.139778 1.120141 34 1 0 -1.708668 0.407010 1.988991 35 1 0 -0.118684 -2.072784 -1.667810 36 1 0 -1.769876 -2.649076 -1.348405 37 1 0 -0.384394 -3.458549 -0.591166 38 1 0 -1.020717 1.236769 -1.346065 39 1 0 -2.697586 0.027154 -2.560604 40 1 0 -5.980165 -1.235957 0.930332 41 1 0 -5.099531 -0.319838 -3.174292 42 1 0 -3.663237 1.988286 2.321569 43 1 0 3.089880 -1.147483 3.230599 44 1 0 -3.107207 4.364436 -1.056850 45 1 0 5.132892 -1.030707 2.246643 46 1 0 3.110559 -0.060633 -1.415560 47 1 0 7.286366 -0.390417 1.238561 48 1 0 5.283789 0.573842 -2.443031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439073 0.000000 3 F 8.734444 4.679096 0.000000 4 O 4.535231 4.239721 6.294937 0.000000 5 N 4.973403 3.359280 6.047378 2.987957 0.000000 6 N 2.561357 5.338023 8.681584 3.079492 4.869737 7 N 5.886406 4.484264 6.303927 2.865346 1.348914 8 N 7.041419 4.498230 5.883537 4.818334 2.186676 9 N 9.346538 12.839591 15.735287 9.501003 11.235630 10 C 3.803127 2.864722 5.660886 1.406748 2.463507 11 C 2.835255 3.118739 6.349890 2.386590 3.818167 12 C 3.568687 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150219 6.368480 2.810527 5.007486 15 C 1.745315 4.160213 7.818257 2.983630 4.305910 16 C 5.220259 1.352006 3.584996 3.725572 3.280166 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255131 9.940478 4.325568 5.687848 19 C 6.530498 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816034 3.380413 5.777507 4.225686 1.341887 22 C 1.715825 6.004850 10.124962 5.050051 5.825911 23 C 7.475465 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635538 11.095013 5.128400 6.689155 25 C 7.007954 4.992572 6.176254 4.080956 2.086360 26 C 4.700654 8.726519 12.399798 6.498702 7.833009 27 C 4.972038 8.049505 11.022581 4.847577 6.776067 28 C 6.075740 10.000696 13.501294 7.426999 8.875289 29 C 6.289774 9.413907 12.243116 6.028883 7.954855 30 C 6.757161 10.308363 13.429446 7.224374 8.928605 31 C 8.191117 11.707069 14.694787 8.462800 10.189436 32 H 2.790744 2.393076 6.062888 3.303600 4.043610 33 H 3.269379 3.867784 7.411267 2.534703 2.078935 34 H 3.210744 2.281271 6.431235 3.349415 2.061084 35 H 4.398000 4.978183 6.912485 2.503120 5.188681 36 H 4.820728 3.969679 5.435466 3.111387 5.134281 37 H 3.894289 4.687473 7.065464 3.833000 5.915798 38 H 5.159935 4.537377 6.325633 0.973334 2.547136 39 H 6.416825 4.489070 4.495154 2.346783 3.914048 40 H 6.947199 2.580557 2.607744 5.832022 4.984553 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671220 2.960614 5.834323 4.872483 2.128852 43 H 2.452291 6.810865 11.084372 6.082137 6.623218 44 H 7.964857 5.991960 6.594724 4.684517 3.127058 45 H 4.426998 8.700974 12.637317 6.990446 8.065900 46 H 4.901566 7.423940 10.095334 3.916386 6.101856 47 H 6.777902 10.863576 14.498217 8.467952 9.789827 48 H 7.115634 9.891130 12.362427 6.194886 8.268417 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043653 2.254156 0.000000 9 N 7.613729 10.943450 13.032043 0.000000 10 C 3.210535 2.970093 4.411959 10.367605 0.000000 11 C 2.487357 4.469378 5.834281 10.043994 1.555731 12 C 3.582974 2.427032 3.601478 10.444198 1.547703 13 C 4.646528 3.294975 4.151356 11.792916 1.531801 14 C 2.991077 5.401553 6.896677 10.058751 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533946 16 C 5.512701 4.080706 4.239728 12.905512 2.561904 17 C 5.450258 3.624131 4.530743 12.157972 2.550868 18 C 1.380455 6.093210 7.844576 6.862832 4.402639 19 C 6.838513 4.971875 4.700306 14.196612 3.854796 20 C 6.787455 4.592783 4.965768 13.509279 3.841990 21 C 6.094248 2.198818 1.322156 12.499097 3.526262 22 C 2.315410 6.489812 7.940670 7.763174 4.758773 23 C 7.360755 5.160413 5.024585 14.443864 4.321109 24 C 2.459833 6.866172 8.780026 5.387955 5.522790 25 C 6.527900 1.322082 1.355335 12.094656 4.072618 26 C 3.739117 8.065405 9.891653 4.831458 6.812332 27 C 2.840011 6.684756 8.780588 4.833188 5.581447 28 C 4.876917 8.954976 10.870030 3.508823 7.916753 29 C 4.224291 7.729990 9.866334 3.509617 6.881859 30 C 5.069790 8.804329 10.857821 2.596056 7.946014 31 C 6.473930 9.962496 12.041617 1.157893 9.275810 32 H 3.328404 4.935028 5.914113 10.940014 2.141108 33 H 3.024462 2.720022 4.205413 9.469929 2.158786 34 H 3.985764 3.302160 3.914782 11.049484 2.200495 35 H 2.746879 5.333691 7.092918 9.263821 2.808511 36 H 4.030402 5.489106 6.788552 11.018648 2.767406 37 H 3.216359 6.408295 7.849506 10.085573 3.494129 38 H 3.794352 2.055954 4.154714 9.728661 1.936568 39 H 5.212319 3.583046 4.914528 11.444216 2.723088 40 H 7.581289 5.774292 5.179893 15.046592 4.715562 41 H 7.524454 5.209104 5.612658 13.910400 4.717616 42 H 6.392546 3.226186 2.154345 13.054617 3.916120 43 H 3.358067 7.319918 8.667175 7.726617 5.769267 44 H 7.262475 2.101851 2.150449 12.344384 4.910922 45 H 4.091889 8.459750 10.127792 5.636046 7.099018 46 H 2.466199 5.917341 8.075882 5.653354 4.795767 47 H 5.842183 9.913279 11.766013 3.487301 8.898962 48 H 4.859709 7.875915 10.075685 3.488178 7.215215 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849213 4.492098 17 C 3.545891 3.662363 1.395449 3.581838 4.887461 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862568 5.827117 20 C 4.720430 4.817821 2.436607 4.643326 6.143074 21 C 4.797902 2.528390 3.431247 6.004038 5.390098 22 C 3.914207 4.499511 6.159343 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510992 24 C 4.938538 5.560565 7.016720 5.310071 3.584610 25 C 5.598200 3.473046 4.010944 6.515237 6.178486 26 C 6.158522 6.707881 8.314622 6.567124 4.720260 27 C 5.221230 5.807926 7.019532 5.360280 4.125121 28 C 7.352762 7.845319 9.418978 7.640361 5.970893 29 C 6.584390 7.088730 8.293275 6.626788 5.510807 30 C 7.534778 8.010569 9.409039 7.665443 6.300202 31 C 8.918640 9.347921 10.717410 8.977298 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117487 33 H 2.858964 1.092801 3.454836 4.185358 2.639269 34 H 2.721108 1.089949 2.898237 4.204141 3.026225 35 H 2.159321 4.167301 3.515727 1.090433 2.734106 36 H 2.170117 4.239996 2.694320 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723310 38 H 3.226648 2.447237 2.689632 3.762390 3.748963 39 H 3.730040 3.917957 2.132777 3.569879 4.906351 40 H 5.160961 5.044288 3.425997 5.656403 6.477615 41 H 5.600924 5.737746 3.423524 5.337798 6.997639 42 H 4.941328 2.861446 3.751006 6.231363 5.523396 43 H 4.949238 5.357356 7.155714 5.826231 3.494563 44 H 6.457933 4.456085 4.798408 7.242265 7.037082 45 H 6.334332 6.881237 8.582119 6.861760 4.839731 46 H 4.574551 5.196190 6.166645 4.617064 3.723191 47 H 8.290893 8.755068 10.407609 8.609696 6.866763 48 H 7.055563 7.524400 8.543939 6.966978 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767227 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106271 2.427715 0.000000 21 C 3.398749 4.189250 6.859919 4.127155 4.809244 22 C 6.646953 7.245639 1.368274 8.002133 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906379 7.745192 1.475051 9.254290 9.116456 25 C 4.531117 4.159356 7.377924 5.128850 4.792033 26 C 9.121715 9.106146 2.508298 10.483584 10.473145 27 C 8.092842 7.513892 2.483595 9.390192 8.886956 28 C 10.316847 10.099786 3.779016 11.670377 11.478458 29 C 9.415916 8.685046 3.763031 10.695060 10.045668 30 C 10.448304 9.911559 4.266800 11.766142 11.284958 31 C 11.802145 11.137161 5.704946 13.104661 12.499385 32 H 2.764991 3.840237 4.315443 3.983078 4.804385 33 H 4.122717 4.471345 3.648950 5.449179 5.723127 34 H 2.942548 4.211787 4.667385 4.231141 5.211950 35 H 4.560607 3.778948 4.066314 5.578482 4.940555 36 H 3.393693 2.953434 5.334119 4.168959 3.801348 37 H 4.581385 4.586178 4.292225 5.538644 5.538120 38 H 3.964815 2.858733 4.913365 5.016013 4.172592 39 H 3.354320 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652159 1.082645 3.412904 41 H 3.838737 2.167502 8.870295 3.399977 1.083186 42 H 3.330994 4.695782 7.083383 3.994123 5.207173 43 H 7.561853 8.280494 2.213116 8.908311 9.542033 44 H 5.405546 4.679190 8.120141 5.875549 5.195346 45 H 9.245988 9.498318 2.735570 10.610792 10.839816 46 H 7.322615 6.547559 2.671348 8.575354 7.909944 47 H 11.253715 11.133737 4.655852 12.616018 12.510980 48 H 9.754725 8.768519 4.633225 10.978470 10.094619 21 22 23 24 25 21 C 0.000000 22 C 6.828750 0.000000 23 C 4.758418 8.822300 0.000000 24 C 7.921350 2.537254 9.766831 0.000000 25 C 2.090488 7.697029 5.220363 8.152742 0.000000 26 C 9.006275 3.024564 11.070628 1.401107 9.319135 27 C 8.082700 3.766196 9.711541 1.400661 7.965232 28 C 10.080039 4.406229 12.172971 2.421726 10.190233 29 C 9.261632 4.947834 10.946255 2.421504 8.964159 30 C 10.194779 5.204322 12.116348 2.791899 10.028379 31 C 11.455878 6.618331 13.393466 4.230062 11.145643 32 H 4.771200 4.231647 4.833512 5.696985 5.925312 33 H 3.247142 3.812088 6.102912 4.677494 3.887984 34 H 2.643767 4.432747 5.190446 5.956547 4.134246 35 H 6.320113 4.865797 5.704527 4.856656 6.508988 36 H 5.987233 5.799076 4.309323 6.372099 6.460075 37 H 6.876429 4.680712 5.933327 5.332224 7.535410 38 H 3.771800 5.619501 5.062885 5.615330 3.253213 39 H 4.685587 7.216237 3.372961 7.353920 4.246645 40 H 4.577375 8.517834 2.162733 9.982244 5.825376 41 H 5.647607 9.387430 2.141042 9.782370 5.308953 42 H 1.081177 6.850734 4.882525 8.259326 3.151402 43 H 7.547577 1.079854 9.792208 2.941931 8.482234 44 H 3.134655 8.547863 5.754049 8.766374 1.080431 45 H 9.153982 2.729464 11.315845 2.161584 9.688981 46 H 7.435643 4.028629 8.799723 2.146040 7.201847 47 H 10.955888 5.071109 13.168124 3.406358 11.128251 48 H 9.589058 5.889956 11.098074 3.406361 9.065787 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075898 7.528620 8.390661 33 H 5.780713 4.950280 6.877413 6.193711 7.054128 34 H 6.988990 6.420793 8.219744 7.741338 8.550413 35 H 6.176553 4.654189 7.115997 5.837037 6.969780 36 H 7.648318 6.342959 8.704442 7.577590 8.672884 37 H 6.462783 5.534567 7.555833 6.774984 7.691139 38 H 6.955083 5.254523 7.815441 6.342933 7.548522 39 H 8.744781 6.943553 9.630488 8.022761 9.309261 40 H 11.153286 10.224978 12.388480 11.556672 12.572586 41 H 11.163469 9.422880 12.095295 10.502743 11.794529 42 H 9.274436 8.582630 10.428149 9.816514 10.673600 43 H 2.918416 4.303613 4.249161 5.302189 5.278465 44 H 9.939307 8.434801 10.709405 9.324426 10.427444 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379094 3.333621 0.000000 34 H 9.928680 2.566053 1.782873 0.000000 35 H 8.218364 3.061711 4.259113 4.695703 0.000000 36 H 9.956966 2.504803 4.744240 4.525662 1.777798 37 H 9.003743 2.489249 4.906691 4.832542 1.774855 38 H 8.728111 4.038493 2.561581 3.504908 3.445334 39 H 10.466151 4.293027 4.513017 4.671303 3.443481 40 H 13.937593 4.519611 6.127585 4.697423 6.465878 41 H 12.944985 5.777842 6.578204 6.219788 5.491006 42 H 11.981579 4.679419 3.638699 2.536018 6.706064 43 H 6.620855 5.168318 4.627726 5.194623 5.928362 44 H 11.456308 6.865329 4.777288 5.185970 7.123366 45 H 4.587777 6.827827 5.989872 6.995739 6.632339 46 H 4.602265 5.587079 4.443319 5.919004 3.813186 47 H 2.673263 8.952483 7.774428 9.061439 8.130935 48 H 2.673062 8.064303 6.677424 8.280405 6.065667 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080954 4.623816 2.397950 0.000000 40 H 4.991601 6.210275 5.991033 4.955543 0.000000 41 H 4.454865 6.225477 4.733093 2.503269 4.296828 42 H 6.209561 6.993058 4.582492 5.349218 4.207070 43 H 6.843923 5.658401 6.597539 8.271190 9.357605 44 H 7.145824 8.296365 3.770861 4.608805 6.600543 45 H 7.949320 6.662434 7.477693 9.249059 11.192624 46 H 5.524779 4.943699 4.330764 5.920590 9.461810 47 H 9.685527 8.461790 8.850743 10.690525 13.297021 48 H 7.831960 7.198464 6.433475 8.000940 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131465 0.000000 43 H 10.429482 7.500932 0.000000 44 H 5.513197 4.167610 9.336347 0.000000 45 H 11.601481 9.300098 2.270617 10.388449 0.000000 46 H 8.400351 8.003032 4.771631 7.640061 4.294486 47 H 13.148715 11.257218 4.706576 11.657783 2.462448 48 H 10.447332 10.234811 6.321888 9.311226 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893672 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985574568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2400 728. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 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 0.000000435 -0.000003066 -0.000001851 2 9 0.000000279 -0.000002400 -0.000000523 3 9 -0.000000173 0.000001241 -0.000000153 4 8 -0.000000217 0.000001519 0.000000642 5 7 -0.000000052 -0.000001018 0.000002740 6 7 0.000000235 -0.000000255 -0.000001336 7 7 -0.000000121 0.000000008 0.000003692 8 7 -0.000000308 -0.000001296 0.000004901 9 7 -0.000000280 0.000002761 -0.000000112 10 6 -0.000000089 -0.000000037 0.000000175 11 6 0.000000118 -0.000000423 -0.000001677 12 6 0.000000045 -0.000001343 0.000001259 13 6 -0.000000174 0.000000353 0.000000052 14 6 0.000000035 0.000000979 -0.000002841 15 6 0.000000210 -0.000001152 -0.000001560 16 6 0.000000180 -0.000000918 -0.000000384 17 6 -0.000000170 0.000001939 0.000000399 18 6 0.000000203 -0.000001024 -0.000001341 19 6 0.000000140 -0.000000610 -0.000000317 20 6 -0.000000264 0.000002249 0.000000197 21 6 0.000000113 -0.000001959 0.000003504 22 6 0.000000481 -0.000002812 -0.000001741 23 6 -0.000000099 0.000000957 -0.000000010 24 6 0.000000039 -0.000000308 -0.000001145 25 6 -0.000000288 0.000000099 0.000005110 26 6 0.000000174 -0.000001117 -0.000001415 27 6 -0.000000112 0.000001298 -0.000000572 28 6 0.000000136 -0.000000381 -0.000001085 29 6 -0.000000311 0.000002120 -0.000000339 30 6 -0.000000148 0.000001263 -0.000000564 31 6 -0.000000146 0.000002104 -0.000000375 32 1 0.000000308 -0.000001424 -0.000002109 33 1 -0.000000018 -0.000001372 0.000001529 34 1 0.000000259 -0.000002585 0.000000831 35 1 -0.000000070 0.000002002 -0.000002389 36 1 0.000000036 0.000001477 -0.000002857 37 1 0.000000191 0.000000662 -0.000004052 38 1 -0.000000237 0.000001563 0.000001744 39 1 -0.000000372 0.000002870 0.000000511 40 1 0.000000218 -0.000001618 -0.000000567 41 1 -0.000000426 0.000003456 0.000000398 42 1 0.000000146 -0.000003100 0.000003026 43 1 0.000000515 -0.000003720 -0.000001724 44 1 -0.000000496 0.000001032 0.000005834 45 1 0.000000394 -0.000002378 -0.000001855 46 1 -0.000000162 0.000001966 -0.000000367 47 1 0.000000214 -0.000000986 -0.000001365 48 1 -0.000000372 0.000003382 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005834 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= -9.09D-12 DEPred=-7.62D-11 R= 1.19D-01 Trust test= 1.19D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00264 0.00361 0.00507 0.00547 Eigenvalues --- 0.00855 0.00921 0.01262 0.01470 0.01512 Eigenvalues --- 0.01612 0.01818 0.01945 0.02091 0.02108 Eigenvalues --- 0.02147 0.02156 0.02184 0.02190 0.02191 Eigenvalues --- 0.02200 0.02209 0.02216 0.02236 0.02258 Eigenvalues --- 0.02268 0.02273 0.02282 0.02303 0.02482 Eigenvalues --- 0.02508 0.02613 0.02695 0.02801 0.04038 Eigenvalues --- 0.04874 0.05135 0.05288 0.05615 0.05642 Eigenvalues --- 0.05718 0.05775 0.06299 0.06699 0.07056 Eigenvalues --- 0.07758 0.08265 0.08391 0.09259 0.12491 Eigenvalues --- 0.14500 0.14750 0.15896 0.15967 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16024 0.16079 0.16123 0.16298 0.17223 Eigenvalues --- 0.17693 0.19313 0.20404 0.21306 0.22025 Eigenvalues --- 0.22483 0.22752 0.23457 0.23965 0.24084 Eigenvalues --- 0.24358 0.24483 0.24896 0.24995 0.25116 Eigenvalues --- 0.25322 0.25747 0.25978 0.26731 0.27647 Eigenvalues --- 0.28118 0.29268 0.29558 0.30759 0.31559 Eigenvalues --- 0.32740 0.33121 0.33995 0.34310 0.34515 Eigenvalues --- 0.34568 0.34588 0.34713 0.34941 0.35153 Eigenvalues --- 0.35468 0.35483 0.35502 0.35566 0.35627 Eigenvalues --- 0.35714 0.35746 0.35949 0.36108 0.36292 Eigenvalues --- 0.37066 0.39833 0.40484 0.42046 0.42576 Eigenvalues --- 0.42992 0.43407 0.44447 0.45999 0.46281 Eigenvalues --- 0.46750 0.46902 0.47322 0.47535 0.47659 Eigenvalues --- 0.48104 0.49191 0.49783 0.50541 0.52459 Eigenvalues --- 0.53079 0.53362 0.54740 0.56866 0.60822 Eigenvalues --- 0.64136 0.66047 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.22377852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79537 0.20463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 -0.00000 0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 -0.00000 0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02081 0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 -0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 -0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 -0.00000 0.00001 0.00001 1.96474 D14 -2.24209 -0.00000 -0.00000 0.00001 0.00001 -2.24208 D15 -0.17194 0.00000 -0.00000 0.00001 0.00001 -0.17193 D16 -0.02037 0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23033 -0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 -0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 -0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 -0.00000 -0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 -0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95413 0.00000 -0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 -0.00000 -0.00000 0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00001 0.00000 0.00002 -2.95472 D90 0.18701 0.00000 0.00001 0.00000 0.00002 0.18703 D91 0.19559 0.00000 0.00001 0.00000 0.00002 0.19561 D92 -2.94584 0.00000 0.00001 0.00000 0.00002 -2.94583 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 -0.00000 0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.737245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752666 -1.558265 2.612193 2 9 0 -3.552797 -0.913476 1.744693 3 9 0 -6.942274 -0.983778 -1.480279 4 8 0 -0.784727 0.299799 -1.228686 5 7 0 -2.195085 2.003854 0.780037 6 7 0 1.567061 -1.040567 0.239578 7 7 0 -1.987675 2.740474 -0.330791 8 7 0 -3.818707 3.468485 0.763988 9 7 0 8.690407 0.793391 -1.725981 10 6 0 -1.505636 -0.182739 -0.121261 11 6 0 -0.868712 -1.542328 0.286348 12 6 0 -1.380652 0.832186 1.040502 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781414 -2.492655 -0.910484 15 6 0 0.496270 -1.355254 0.897792 16 6 0 -3.934130 -0.758531 0.456866 17 6 0 -3.422976 -0.244140 -1.802620 18 6 0 2.665674 -0.935739 1.068865 19 6 0 -5.270530 -0.961038 0.160299 20 6 0 -4.755764 -0.438708 -2.154002 21 6 0 -3.296030 2.440593 1.410782 22 6 0 2.411263 -1.178435 2.391191 23 6 0 -5.654891 -0.793805 -1.161578 24 6 0 3.970061 -0.574374 0.482549 25 6 0 -2.984945 3.607713 -0.295441 26 6 0 5.154754 -0.667890 1.224747 27 6 0 4.028579 -0.127874 -0.843749 28 6 0 6.371129 -0.314976 0.662389 29 6 0 5.240762 0.226026 -1.417020 30 6 0 6.415556 0.134385 -0.662839 31 6 0 7.675688 0.499455 -1.251995 32 1 0 -1.522903 -1.974272 1.051111 33 1 0 -0.335062 1.139780 1.120132 34 1 0 -1.708663 0.407013 1.988988 35 1 0 -0.118684 -2.072787 -1.667811 36 1 0 -1.769875 -2.649079 -1.348405 37 1 0 -0.384394 -3.458551 -0.591166 38 1 0 -1.020718 1.236766 -1.346071 39 1 0 -2.697591 0.027148 -2.560606 40 1 0 -5.980163 -1.235954 0.930339 41 1 0 -5.099537 -0.319845 -3.174289 42 1 0 -3.663226 1.988296 2.321572 43 1 0 3.089878 -1.147479 3.230599 44 1 0 -3.107213 4.364430 -1.056860 45 1 0 5.132894 -1.030737 2.246635 46 1 0 3.110557 -0.060605 -1.415550 47 1 0 7.286369 -0.390444 1.238556 48 1 0 5.283788 0.573873 -2.443018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439067 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535232 4.239720 6.294938 0.000000 5 N 4.973401 3.359279 6.047378 2.987956 0.000000 6 N 2.561357 5.338021 8.681585 3.079495 4.869737 7 N 5.886406 4.484261 6.303922 2.865343 1.348914 8 N 7.041415 4.498230 5.883541 4.818335 2.186676 9 N 9.346538 12.839588 15.735292 9.501006 11.235626 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349890 2.386590 3.818167 12 C 3.568685 2.874271 6.370533 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150221 6.368482 2.810527 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220255 1.352006 3.584996 3.725572 3.280166 17 C 6.217192 3.612242 3.610599 2.754202 3.637487 18 C 2.535547 6.255128 9.940478 4.325571 5.687847 19 C 6.530494 2.337343 2.342379 4.862244 4.316598 20 C 7.369723 4.107598 2.351984 4.143758 4.596931 21 C 5.816029 3.380415 5.777513 4.225688 1.341887 22 C 1.715825 6.004846 10.124960 5.050053 5.825909 23 C 7.475462 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635535 11.095015 5.128403 6.689154 25 C 7.007952 4.992570 6.176252 4.080956 2.086359 26 C 4.700654 8.726517 12.399800 6.498707 7.833014 27 C 4.972037 8.049501 11.022584 4.847576 6.776056 28 C 6.075740 10.000694 13.501296 7.427004 8.875293 29 C 6.289773 9.413903 12.243120 6.028883 7.954844 30 C 6.757161 10.308360 13.429449 7.224377 8.928602 31 C 8.191117 11.707066 14.694792 8.462803 10.189432 32 H 2.790745 2.393076 6.062886 3.303600 4.043611 33 H 3.269380 3.867784 7.411267 2.534702 2.078935 34 H 3.210738 2.281272 6.431236 3.349414 2.061084 35 H 4.398001 4.978184 6.912488 2.503119 5.188680 36 H 4.820728 3.969683 5.435469 3.111386 5.134282 37 H 3.894290 4.687475 7.065466 3.833000 5.915798 38 H 5.159936 4.537377 6.325634 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914049 40 H 6.947194 2.580556 2.607744 5.832022 4.984553 41 H 8.322579 5.190490 2.589624 4.773564 5.428822 42 H 5.671213 2.960619 5.834334 4.872485 2.128852 43 H 2.452291 6.810860 11.084370 6.082138 6.623215 44 H 7.964856 5.991957 6.594719 4.684516 3.127058 45 H 4.426998 8.700972 12.637316 6.990452 8.065911 46 H 4.901566 7.423935 10.095337 3.916382 6.101838 47 H 6.777902 10.863574 14.498220 8.467958 9.789835 48 H 7.115633 9.891125 12.362432 6.194884 8.268402 6 7 8 9 10 6 N 0.000000 7 N 5.220894 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613730 10.943451 13.032038 0.000000 10 C 3.210536 2.970090 4.411961 10.367606 0.000000 11 C 2.487357 4.469377 5.834283 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444193 1.547703 13 C 4.646530 3.294971 4.151358 11.792918 1.531801 14 C 2.991077 5.401550 6.896680 10.058754 2.546190 15 C 1.295712 4.945137 6.473437 8.868188 2.533947 16 C 5.512701 4.080702 4.239730 12.905512 2.561904 17 C 5.450260 3.624126 4.530746 12.157977 2.550868 18 C 1.380455 6.093212 7.844574 6.862832 4.402640 19 C 6.838513 4.971870 4.700308 14.196614 3.854796 20 C 6.787458 4.592778 4.965772 13.509286 3.841990 21 C 6.094247 2.198818 1.322156 12.499089 3.526264 22 C 2.315410 6.489814 7.940666 7.763173 4.758773 23 C 7.360756 5.160408 5.024588 14.443869 4.321109 24 C 2.459833 6.866174 8.780024 5.387955 5.522791 25 C 6.527902 1.322082 1.355335 12.094656 4.072618 26 C 3.739115 8.065416 9.891658 4.831458 6.812334 27 C 2.840013 6.684748 8.780576 4.833188 5.581445 28 C 4.876916 8.954986 10.870035 3.508824 7.916755 29 C 4.224293 7.729983 9.866322 3.509617 6.881857 30 C 5.069790 8.804330 10.857817 2.596056 7.946015 31 C 6.473931 9.962498 12.041613 1.157893 9.275810 32 H 3.328404 4.935027 5.914114 10.940014 2.141108 33 H 3.024461 2.720023 4.205411 9.469923 2.158785 34 H 3.985761 3.302160 3.914782 11.049477 2.200495 35 H 2.746879 5.333688 7.092920 9.263824 2.808511 36 H 4.030403 5.489103 6.788556 11.018651 2.767406 37 H 3.216358 6.408292 7.849508 10.085575 3.494129 38 H 3.794355 2.055951 4.154716 9.728663 1.936569 39 H 5.212322 3.583042 4.914532 11.444223 2.723089 40 H 7.581288 5.774288 5.179895 15.046592 4.715562 41 H 7.524457 5.209099 5.612663 13.910408 4.717616 42 H 6.392544 3.226186 2.154345 13.054606 3.916123 43 H 3.358067 7.319920 8.667170 7.726616 5.769267 44 H 7.262478 2.101851 2.150449 12.344387 4.910921 45 H 4.091887 8.459767 10.127803 5.636047 7.099022 46 H 2.466202 5.917322 8.075863 5.653354 4.795762 47 H 5.842182 9.913293 11.766021 3.487301 8.898965 48 H 4.859711 7.875901 10.075668 3.488178 7.215212 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849215 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670446 4.415781 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817822 2.436607 4.643328 6.143074 21 C 4.797904 2.528389 3.431251 6.004041 5.390097 22 C 3.914207 4.499509 6.159343 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560562 7.016721 5.310072 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178486 26 C 6.158521 6.707884 8.314624 6.567120 4.720259 27 C 5.221232 5.807917 7.019532 5.360287 4.125122 28 C 7.352761 7.845321 9.418980 7.640359 5.970893 29 C 6.584392 7.088721 8.293276 6.626794 5.510808 30 C 7.534779 8.010565 9.409041 7.665445 6.300202 31 C 8.918641 9.347917 10.717412 8.977301 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026223 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170117 4.239997 2.694323 1.092382 3.443079 37 H 2.162523 4.697371 4.011804 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656405 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941331 2.861446 3.751013 6.231368 5.523394 43 H 4.949238 5.357354 7.155713 5.826232 3.494563 44 H 6.457932 4.456084 4.798405 7.242264 7.037083 45 H 6.334329 6.881244 8.582121 6.861752 4.839729 46 H 4.574554 5.196174 6.166644 4.617076 3.723193 47 H 8.290892 8.755073 10.407612 8.609691 6.866762 48 H 7.055566 7.524387 8.543939 6.966988 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398753 4.189256 6.859915 4.127160 4.809250 22 C 6.646950 7.245640 1.368274 8.002130 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254290 9.116459 25 C 4.531115 4.159355 7.377925 5.128848 4.792032 26 C 9.121714 9.106150 2.508298 10.483584 10.473148 27 C 8.092840 7.513895 2.483595 9.390192 8.886960 28 C 10.316847 10.099791 3.779016 11.670377 11.478463 29 C 9.415915 8.685050 3.763030 10.695060 10.045673 30 C 10.448303 9.911564 4.266800 11.766143 11.284963 31 C 11.802145 11.137166 5.704946 13.104662 12.499391 32 H 2.764989 3.840235 4.315443 3.983076 4.804382 33 H 4.122717 4.471344 3.648949 5.449179 5.723127 34 H 2.942549 4.211788 4.667380 4.231142 5.211951 35 H 4.560609 3.778951 4.066315 5.578485 4.940558 36 H 3.393696 2.953435 5.334119 4.168963 3.801349 37 H 4.581387 4.586179 4.292225 5.538646 5.538122 38 H 3.964816 2.858734 4.913368 5.016013 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331002 4.695791 7.083377 3.994133 5.207183 43 H 7.561850 8.280494 2.213115 8.908307 9.542033 44 H 5.405543 4.679187 8.120143 5.875545 5.195342 45 H 9.245988 9.498321 2.735569 10.610791 10.839818 46 H 7.322613 6.547561 2.671348 8.575354 7.909948 47 H 11.253716 11.133742 4.655852 12.616018 12.510985 48 H 9.754724 8.768523 4.633225 10.978471 10.094625 21 22 23 24 25 21 C 0.000000 22 C 6.828745 0.000000 23 C 4.758424 8.822299 0.000000 24 C 7.921346 2.537253 9.766832 0.000000 25 C 2.090488 7.697029 5.220360 8.152743 0.000000 26 C 9.006277 3.024564 11.070629 1.401107 9.319144 27 C 8.082687 3.766195 9.711543 1.400661 7.965222 28 C 10.080040 4.406229 12.172974 2.421726 10.190242 29 C 9.261619 4.947832 10.946258 2.421504 8.964151 30 C 10.194773 5.204321 12.116352 2.791899 10.028380 31 C 11.455872 6.618330 13.393470 4.230062 11.145643 32 H 4.771202 4.231647 4.833510 5.696985 5.925311 33 H 3.247140 3.812089 6.102911 4.677491 3.887983 34 H 2.643767 4.432742 5.190448 5.956541 4.134245 35 H 6.320116 4.865798 5.704530 4.856658 6.508988 36 H 5.987238 5.799076 4.309327 6.372100 6.460075 37 H 6.876432 4.680713 5.933329 5.332224 7.535410 38 H 3.771801 5.619504 5.062886 5.615332 3.253214 39 H 4.685592 7.216239 3.372961 7.353924 4.246645 40 H 4.577379 8.517830 2.162733 9.982242 5.825374 41 H 5.647613 9.387431 2.141042 9.782375 5.308952 42 H 1.081177 6.850726 4.882535 8.259319 3.151401 43 H 7.547570 1.079854 9.792206 2.941930 8.482233 44 H 3.134655 8.547865 5.754044 8.766377 1.080431 45 H 9.153990 2.729466 11.315845 2.161584 9.688997 46 H 7.435623 4.028627 8.799725 2.146040 7.201829 47 H 10.955893 5.071110 13.168126 3.406358 11.128265 48 H 9.589040 5.889954 11.098078 3.406361 9.065771 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075897 7.528622 8.390661 33 H 5.780718 4.950267 6.877415 6.193699 7.054123 34 H 6.988989 6.420782 8.219742 7.741328 8.550406 35 H 6.176550 4.654197 7.115996 5.837045 6.969782 36 H 7.648314 6.342966 8.704440 7.577596 8.672886 37 H 6.462776 5.534576 7.555828 6.774992 7.691140 38 H 6.955090 5.254519 7.815447 6.342930 7.548525 39 H 8.744787 6.943558 9.630494 8.022767 9.309268 40 H 11.153284 10.224977 12.388479 11.556671 12.572585 41 H 11.163473 9.422885 12.095300 10.502750 11.794536 42 H 9.274434 8.582616 10.428146 9.816500 10.673591 43 H 2.918417 4.303611 4.249161 5.302186 5.278463 44 H 9.939320 8.434794 10.709417 9.324419 10.427447 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379089 3.333624 0.000000 34 H 9.928674 2.566055 1.782873 0.000000 35 H 8.218367 3.061711 4.259111 4.695702 0.000000 36 H 9.956969 2.504802 4.744240 4.525664 1.777798 37 H 9.003745 2.489249 4.906691 4.832542 1.774855 38 H 8.728113 4.038494 2.561579 3.504907 3.445333 39 H 10.466158 4.293025 4.513017 4.671304 3.443482 40 H 13.937593 4.519609 6.127585 4.697424 6.465881 41 H 12.944993 5.777840 6.578204 6.219789 5.491009 42 H 11.981569 4.679423 3.638696 2.536017 6.706068 43 H 6.620853 5.168318 4.627726 5.194617 5.928363 44 H 11.456311 6.865327 4.777288 5.185970 7.123365 45 H 4.587778 6.827823 5.989883 6.995742 6.632331 46 H 4.602265 5.587082 4.443298 5.918988 3.813201 47 H 2.673263 8.952481 7.774434 9.061439 8.130931 48 H 2.673062 8.064305 6.677407 8.280392 6.065678 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080953 4.623816 2.397952 0.000000 40 H 4.991605 6.210278 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209569 6.993063 4.582494 5.349226 4.207079 43 H 6.843924 5.658402 6.597541 8.271191 9.357600 44 H 7.145822 8.296364 3.770860 4.608803 6.600539 45 H 7.949312 6.662421 7.477703 9.249064 11.192622 46 H 5.524791 4.943715 4.330754 5.920594 9.461809 47 H 9.685523 8.461782 8.850752 10.690532 13.297020 48 H 7.831970 7.198478 6.433468 8.000946 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131475 0.000000 43 H 10.429482 7.500922 0.000000 44 H 5.513193 4.167609 9.336348 0.000000 45 H 11.601484 9.300102 2.270623 10.388468 0.000000 46 H 8.400357 8.003013 4.771628 7.640043 4.294486 47 H 13.148720 11.257218 4.706577 11.657800 2.462449 48 H 10.447340 10.234792 6.321885 9.311211 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986048336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2471 698. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000507 -0.000003205 -0.000001917 2 9 0.000000297 -0.000002432 -0.000000500 3 9 -0.000000132 0.000001252 -0.000000135 4 8 -0.000000216 0.000001368 0.000000570 5 7 -0.000000081 -0.000001138 0.000002898 6 7 0.000000062 -0.000000185 -0.000001398 7 7 -0.000000237 0.000000330 0.000003868 8 7 -0.000000149 -0.000001202 0.000004891 9 7 -0.000000296 0.000002733 -0.000000125 10 6 0.000000003 0.000000028 0.000000087 11 6 0.000000160 -0.000000417 -0.000001642 12 6 0.000000086 -0.000001381 0.000001329 13 6 -0.000000024 0.000000333 -0.000000006 14 6 0.000000075 0.000001036 -0.000002826 15 6 0.000000197 -0.000001039 -0.000001579 16 6 0.000000123 -0.000000855 -0.000000275 17 6 -0.000000212 0.000001913 0.000000322 18 6 0.000000203 -0.000001159 -0.000001391 19 6 0.000000100 -0.000000632 -0.000000309 20 6 -0.000000267 0.000002240 0.000000233 21 6 -0.000000009 -0.000002089 0.000003474 22 6 0.000000382 -0.000002715 -0.000001598 23 6 -0.000000112 0.000000951 -0.000000097 24 6 0.000000117 -0.000000309 -0.000001129 25 6 -0.000000366 0.000000083 0.000004808 26 6 0.000000282 -0.000001085 -0.000001394 27 6 -0.000000081 0.000001315 -0.000000645 28 6 0.000000108 -0.000000269 -0.000001250 29 6 -0.000000066 0.000002070 -0.000000280 30 6 -0.000000057 0.000001294 -0.000000642 31 6 -0.000000410 0.000002047 -0.000000222 32 1 0.000000304 -0.000001424 -0.000002078 33 1 0.000000078 -0.000001439 0.000001562 34 1 0.000000232 -0.000002569 0.000000840 35 1 -0.000000080 0.000001996 -0.000002389 36 1 0.000000013 0.000001487 -0.000002869 37 1 0.000000177 0.000000667 -0.000004043 38 1 -0.000000295 0.000001520 0.000001768 39 1 -0.000000352 0.000002908 0.000000520 40 1 0.000000214 -0.000001618 -0.000000575 41 1 -0.000000417 0.000003458 0.000000426 42 1 0.000000157 -0.000003136 0.000003016 43 1 0.000000528 -0.000003720 -0.000001699 44 1 -0.000000477 0.000001047 0.000005864 45 1 0.000000369 -0.000002332 -0.000001816 46 1 -0.000000209 0.000001906 -0.000000399 47 1 0.000000161 -0.000000943 -0.000001352 48 1 -0.000000391 0.000003312 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= -3.18D-12 DEPred=-5.74D-12 R= 5.55D-01 Trust test= 5.55D-01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00063 0.00274 0.00383 0.00501 0.00592 Eigenvalues --- 0.00868 0.00941 0.01294 0.01510 0.01514 Eigenvalues --- 0.01610 0.01817 0.01952 0.02091 0.02108 Eigenvalues --- 0.02147 0.02156 0.02183 0.02191 0.02194 Eigenvalues --- 0.02200 0.02209 0.02216 0.02236 0.02259 Eigenvalues --- 0.02271 0.02273 0.02282 0.02307 0.02488 Eigenvalues --- 0.02511 0.02639 0.02732 0.02814 0.04038 Eigenvalues --- 0.04878 0.05161 0.05300 0.05631 0.05644 Eigenvalues --- 0.05725 0.05802 0.06453 0.06723 0.07167 Eigenvalues --- 0.07797 0.08288 0.08399 0.09260 0.12524 Eigenvalues --- 0.14594 0.14965 0.15923 0.15972 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16009 Eigenvalues --- 0.16037 0.16092 0.16143 0.16363 0.17245 Eigenvalues --- 0.17744 0.19553 0.20438 0.21391 0.22031 Eigenvalues --- 0.22481 0.22769 0.23452 0.23983 0.24092 Eigenvalues --- 0.24367 0.24465 0.24902 0.24998 0.25185 Eigenvalues --- 0.25316 0.25732 0.25992 0.26751 0.27654 Eigenvalues --- 0.28313 0.29226 0.29566 0.30801 0.31567 Eigenvalues --- 0.32834 0.33430 0.33990 0.34322 0.34552 Eigenvalues --- 0.34573 0.34602 0.34764 0.34938 0.35175 Eigenvalues --- 0.35472 0.35499 0.35518 0.35578 0.35636 Eigenvalues --- 0.35720 0.35749 0.35949 0.36124 0.36322 Eigenvalues --- 0.37109 0.39778 0.40706 0.42040 0.42589 Eigenvalues --- 0.43038 0.43430 0.44538 0.46035 0.46370 Eigenvalues --- 0.46757 0.46906 0.47347 0.47522 0.47661 Eigenvalues --- 0.48121 0.49530 0.49762 0.50778 0.52552 Eigenvalues --- 0.53197 0.53394 0.54818 0.56862 0.60926 Eigenvalues --- 0.64406 0.66554 1.29801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.36252335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28289 0.71711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 -0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00000 -0.00001 1.96474 D14 -2.24208 -0.00000 -0.00000 -0.00000 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00000 -0.00001 -0.17194 D16 -0.02037 -0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 0.00000 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00000 1.23033 D32 -3.00302 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 -0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 0.00000 0.00706 D89 -2.95472 -0.00000 -0.00001 0.00000 -0.00001 -2.95473 D90 0.18703 -0.00000 -0.00001 0.00000 -0.00001 0.18702 D91 0.19561 -0.00000 -0.00001 0.00000 -0.00001 0.19560 D92 -2.94583 -0.00000 -0.00001 0.00000 -0.00001 -2.94584 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.355394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558260 2.612195 2 9 0 -3.552800 -0.913484 1.744690 3 9 0 -6.942269 -0.983780 -1.480290 4 8 0 -0.784726 0.299805 -1.228679 5 7 0 -2.195090 2.003854 0.780045 6 7 0 1.567062 -1.040564 0.239579 7 7 0 -1.987674 2.740479 -0.330779 8 7 0 -3.818718 3.468479 0.763989 9 7 0 8.690409 0.793376 -1.725991 10 6 0 -1.505636 -0.182736 -0.121257 11 6 0 -0.868711 -1.542325 0.286351 12 6 0 -1.380657 0.832186 1.040509 13 6 0 -2.976780 -0.398524 -0.489473 14 6 0 -0.781413 -2.492651 -0.910482 15 6 0 0.496271 -1.355250 0.897794 16 6 0 -3.934131 -0.758535 0.456863 17 6 0 -3.422972 -0.244134 -1.802620 18 6 0 2.665676 -0.935736 1.068866 19 6 0 -5.270529 -0.961043 0.160292 20 6 0 -4.755759 -0.438702 -2.154006 21 6 0 -3.296042 2.440586 1.410783 22 6 0 2.411265 -1.178431 2.391192 23 6 0 -5.654888 -0.793805 -1.161585 24 6 0 3.970063 -0.574373 0.482548 25 6 0 -2.984948 3.607714 -0.295433 26 6 0 5.154755 -0.667879 1.224748 27 6 0 4.028581 -0.127888 -0.843754 28 6 0 6.371129 -0.314969 0.662388 29 6 0 5.240764 0.226009 -1.417028 30 6 0 6.415558 0.134379 -0.662845 31 6 0 7.675690 0.499444 -1.252004 32 1 0 -1.522902 -1.974269 1.051114 33 1 0 -0.335068 1.139782 1.120143 34 1 0 -1.708671 0.407011 1.988993 35 1 0 -0.118683 -2.072782 -1.667809 36 1 0 -1.769874 -2.649076 -1.348402 37 1 0 -0.384391 -3.458547 -0.591164 38 1 0 -1.020717 1.236773 -1.346062 39 1 0 -2.697586 0.027159 -2.560603 40 1 0 -5.980164 -1.235964 0.930329 41 1 0 -5.099530 -0.319836 -3.174293 42 1 0 -3.663244 1.988284 2.321567 43 1 0 3.089881 -1.147475 3.230600 44 1 0 -3.107212 4.364435 -1.056850 45 1 0 5.132894 -1.030714 2.246640 46 1 0 3.110559 -0.060626 -1.415558 47 1 0 7.286369 -0.390429 1.238557 48 1 0 5.283791 0.573845 -2.443030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439072 0.000000 3 F 8.734445 4.679096 0.000000 4 O 4.535228 4.239721 6.294938 0.000000 5 N 4.973400 3.359283 6.047378 2.987956 0.000000 6 N 2.561357 5.338024 8.681584 3.079493 4.869741 7 N 5.886402 4.484266 6.303927 2.865344 1.348914 8 N 7.041416 4.498232 5.883534 4.818332 2.186676 9 N 9.346538 12.839594 15.735288 9.501006 11.235638 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118738 6.349890 2.386590 3.818167 12 C 3.568684 2.874272 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954206 4.150216 6.368480 2.810529 5.007486 15 C 1.745315 4.160212 7.818258 2.983630 4.305911 16 C 5.220259 1.352006 3.584996 3.725572 3.280168 17 C 6.217193 3.612242 3.610599 2.754201 3.637485 18 C 2.535547 6.255132 9.940479 4.325568 5.687851 19 C 6.530498 2.337343 2.342379 4.862244 4.316600 20 C 7.369726 4.107598 2.351984 4.143758 4.596929 21 C 5.816031 3.380416 5.777505 4.225685 1.341887 22 C 1.715825 6.004851 10.124963 5.050050 5.825911 23 C 7.475466 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635539 11.095014 5.128401 6.689160 25 C 7.007950 4.992574 6.176253 4.080954 2.086359 26 C 4.700654 8.726521 12.399799 6.498703 7.833016 27 C 4.972037 8.049506 11.022581 4.847578 6.776071 28 C 6.075741 10.000699 13.501295 7.427001 8.875297 29 C 6.289774 9.413909 12.243117 6.028885 7.954860 30 C 6.757161 10.308365 13.429447 7.224376 8.928613 31 C 8.191117 11.707072 14.694788 8.462802 10.189444 32 H 2.790745 2.393074 6.062889 3.303600 4.043610 33 H 3.269376 3.867785 7.411267 2.534702 2.078935 34 H 3.210741 2.281273 6.431234 3.349415 2.061084 35 H 4.398001 4.978180 6.912483 2.503121 5.188681 36 H 4.820729 3.969675 5.435465 3.111390 5.134282 37 H 3.894291 4.687470 7.065465 3.833002 5.915798 38 H 5.159932 4.537378 6.325635 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914046 40 H 6.947199 2.580556 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773563 5.428820 42 H 5.671218 2.960616 5.834320 4.872482 2.128852 43 H 2.452291 6.810866 11.084373 6.082135 6.623218 44 H 7.964853 5.991962 6.594723 4.684516 3.127058 45 H 4.426998 8.700976 12.637318 6.990447 8.065908 46 H 4.901566 7.423941 10.095334 3.916386 6.101858 47 H 6.777902 10.863579 14.498219 8.467954 9.789836 48 H 7.115633 9.891132 12.362427 6.194888 8.268422 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043657 2.254157 0.000000 9 N 7.613729 10.943459 13.032054 0.000000 10 C 3.210537 2.970092 4.411958 10.367608 0.000000 11 C 2.487357 4.469378 5.834281 10.043993 1.555731 12 C 3.582978 2.427032 3.601478 10.444205 1.547703 13 C 4.646530 3.294975 4.151354 11.792918 1.531801 14 C 2.991076 5.401553 6.896676 10.058749 2.546190 15 C 1.295712 4.945137 6.473438 8.868187 2.533947 16 C 5.512702 4.080708 4.239728 12.905514 2.561904 17 C 5.450259 3.624129 4.530738 12.157973 2.550868 18 C 1.380455 6.093212 7.844579 6.862832 4.402640 19 C 6.838514 4.971877 4.700305 14.196614 3.854796 20 C 6.787456 4.592782 4.965763 13.509280 3.841990 21 C 6.094252 2.198818 1.322156 12.499107 3.526261 22 C 2.315410 6.489812 7.940671 7.763174 4.758773 23 C 7.360756 5.160413 5.024582 14.443865 4.321109 24 C 2.459833 6.866176 8.780032 5.387955 5.522792 25 C 6.527903 1.322082 1.355335 12.094666 4.072618 26 C 3.739116 8.065412 9.891662 4.831458 6.812334 27 C 2.840011 6.684759 8.780592 4.833188 5.581449 28 C 4.876917 8.954984 10.870041 3.508824 7.916756 29 C 4.224292 7.729995 9.866340 3.509617 6.881861 30 C 5.069789 8.804336 10.857830 2.596056 7.946017 31 C 6.473930 9.962504 12.041628 1.157893 9.275813 32 H 3.328404 4.935028 5.914112 10.940013 2.141108 33 H 3.024467 2.720021 4.205412 9.469938 2.158786 34 H 3.985768 3.302160 3.914782 11.049491 2.200495 35 H 2.746878 5.333691 7.092916 9.263819 2.808511 36 H 4.030402 5.489107 6.788551 11.018646 2.767407 37 H 3.216356 6.408295 7.849505 10.085568 3.494129 38 H 3.794354 2.055952 4.154713 9.728664 1.936569 39 H 5.212320 3.583043 4.914523 11.444217 2.723089 40 H 7.581289 5.774294 5.179894 15.046593 4.715562 41 H 7.524455 5.209102 5.612652 13.910400 4.717616 42 H 6.392550 3.226186 2.154345 13.054627 3.916119 43 H 3.358067 7.319917 8.667176 7.726617 5.769267 44 H 7.262478 2.101851 2.150449 12.344395 4.910921 45 H 4.091888 8.459757 10.127801 5.636046 7.099020 46 H 2.466200 5.917341 8.075883 5.653354 4.795768 47 H 5.842183 9.913288 11.766025 3.487301 8.898965 48 H 4.859710 7.875919 10.075690 3.488178 7.215217 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849211 4.492098 17 C 3.545892 3.662362 1.395449 3.581840 4.887462 18 C 3.670446 4.415786 5.878293 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862566 5.827117 20 C 4.720431 4.817821 2.436607 4.643327 6.143074 21 C 4.797902 2.528389 3.431246 6.004037 5.390099 22 C 3.914207 4.499512 6.159344 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167194 6.510992 24 C 4.938538 5.560569 7.016721 5.310070 3.584610 25 C 5.598199 3.473045 4.010943 6.515237 6.178486 26 C 6.158522 6.707887 8.314624 6.567121 4.720260 27 C 5.221230 5.807930 7.019534 5.360280 4.125121 28 C 7.352762 7.845326 9.418980 7.640358 5.970893 29 C 6.584390 7.088735 8.293277 6.626788 5.510807 30 C 7.534778 8.010575 9.409041 7.665441 6.300202 31 C 8.918640 9.347928 10.717412 8.977296 7.720465 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185359 2.639270 34 H 2.721108 1.089949 2.898237 4.204141 3.026227 35 H 2.159321 4.167301 3.515726 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762392 3.748963 39 H 3.730042 3.917956 2.132777 3.569883 4.906352 40 H 5.160960 5.044288 3.425997 5.656400 6.477615 41 H 5.600925 5.737745 3.423524 5.337800 6.997640 42 H 4.941327 2.861446 3.751004 6.231362 5.523397 43 H 4.949238 5.357357 7.155714 5.826231 3.494563 44 H 6.457932 4.456084 4.798407 7.242265 7.037082 45 H 6.334331 6.881243 8.582121 6.861757 4.839730 46 H 4.574552 5.196192 6.166645 4.617065 3.723191 47 H 8.290892 8.755076 10.407612 8.609692 6.866763 48 H 7.055564 7.524404 8.543941 6.966979 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630490 6.767228 0.000000 19 C 1.383808 2.789345 7.988085 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398749 4.189247 6.859923 4.127155 4.809241 22 C 6.646954 7.245640 1.368274 8.002134 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906380 7.745193 1.475051 9.254291 9.116457 25 C 4.531118 4.159353 7.377926 5.128851 4.792031 26 C 9.121716 9.106147 2.508298 10.483585 10.473146 27 C 8.092843 7.513893 2.483595 9.390193 8.886957 28 C 10.316849 10.099788 3.779016 11.670378 11.478460 29 C 9.415917 8.685047 3.763030 10.695061 10.045669 30 C 10.448306 9.911560 4.266800 11.766143 11.284959 31 C 11.802147 11.137162 5.704946 13.104663 12.499386 32 H 2.764990 3.840238 4.315443 3.983078 4.804386 33 H 4.122717 4.471344 3.648954 5.449179 5.723126 34 H 2.942548 4.211786 4.667388 4.231141 5.211949 35 H 4.560605 3.778949 4.066315 5.578479 4.940554 36 H 3.393690 2.953437 5.334118 4.168957 3.801350 37 H 4.581384 4.586180 4.292223 5.538643 5.538122 38 H 3.964817 2.858734 4.913365 5.016015 4.172593 39 H 3.354319 1.083662 6.547121 3.872964 2.149052 40 H 2.153685 3.871946 8.652160 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330993 4.695779 7.083388 3.994122 5.207169 43 H 7.561854 8.280494 2.213115 8.908312 9.542034 44 H 5.405548 4.679187 8.120143 5.875550 5.195343 45 H 9.245990 9.498319 2.735570 10.610793 10.839817 46 H 7.322616 6.547559 2.671348 8.575354 7.909944 47 H 11.253718 11.133739 4.655852 12.616020 12.510982 48 H 9.754727 8.768520 4.633225 10.978471 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758416 8.822301 0.000000 24 C 7.921356 2.537254 9.766832 0.000000 25 C 2.090488 7.697029 5.220362 8.152747 0.000000 26 C 9.006283 3.024564 11.070629 1.401107 9.319142 27 C 8.082704 3.766196 9.711542 1.400661 7.965235 28 C 10.080049 4.406229 12.172973 2.421726 10.190242 29 C 9.261638 4.947833 10.946256 2.421504 8.964165 30 C 10.194788 5.204322 12.116350 2.791899 10.028387 31 C 11.455888 6.618331 13.393468 4.230062 11.145652 32 H 4.771199 4.231647 4.833513 5.696984 5.925311 33 H 3.247142 3.812089 6.102911 4.677500 3.887983 34 H 2.643767 4.432749 5.190446 5.956551 4.134246 35 H 6.320113 4.865798 5.704525 4.856656 6.508988 36 H 5.987232 5.799076 4.309323 6.372098 6.460075 37 H 6.876429 4.680712 5.933327 5.332221 7.535410 38 H 3.771799 5.619499 5.062887 5.615331 3.253212 39 H 4.685583 7.216238 3.372961 7.353921 4.246640 40 H 4.577376 8.517835 2.162733 9.982245 5.825378 41 H 5.647603 9.387431 2.141042 9.782371 5.308949 42 H 1.081177 6.850737 4.882522 8.259332 3.151401 43 H 7.547578 1.079854 9.792209 2.941931 8.482233 44 H 3.134655 8.547862 5.754048 8.766378 1.080431 45 H 9.153991 2.729465 11.315846 2.161584 9.688989 46 H 7.435644 4.028628 8.799723 2.146040 7.201848 47 H 10.955899 5.071110 13.168125 3.406358 11.128262 48 H 9.589063 5.889955 11.098075 3.406361 9.065791 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806460 6.149684 8.075897 7.528620 8.390660 33 H 5.780721 4.950284 6.877421 6.193717 7.054136 34 H 6.988996 6.420797 8.219751 7.741343 8.550419 35 H 6.176551 4.654190 7.115995 5.837037 6.969778 36 H 7.648315 6.342960 8.704439 7.577590 8.672883 37 H 6.462778 5.534565 7.555827 6.774981 7.691134 38 H 6.955085 5.254524 7.815444 6.342935 7.548525 39 H 8.744783 6.943554 9.630489 8.022762 9.309263 40 H 11.153287 10.224979 12.388481 11.556673 12.572587 41 H 11.163470 9.422880 12.095296 10.502743 11.794529 42 H 9.274444 8.582635 10.428159 9.816520 10.673609 43 H 2.918417 4.303612 4.249161 5.302188 5.278464 44 H 9.939315 8.434804 10.709415 9.324431 10.427452 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379102 3.333621 0.000000 34 H 9.928687 2.566052 1.782873 0.000000 35 H 8.218363 3.061711 4.259115 4.695703 0.000000 36 H 9.956964 2.504802 4.744241 4.525662 1.777798 37 H 9.003738 2.489249 4.906692 4.832542 1.774855 38 H 8.728114 4.038494 2.561579 3.504907 3.445335 39 H 10.466152 4.293029 4.513016 4.671302 3.443483 40 H 13.937595 4.519610 6.127585 4.697424 6.465875 41 H 12.944986 5.777844 6.578203 6.219787 5.491006 42 H 11.981589 4.679418 3.638699 2.536018 6.706063 43 H 6.620855 5.168318 4.627726 5.194624 5.928363 44 H 11.456318 6.865328 4.777287 5.185970 7.123366 45 H 4.587778 6.827825 5.989880 6.995745 6.632336 46 H 4.602265 5.587080 4.443322 5.919006 3.813189 47 H 2.673263 8.952482 7.774437 9.061446 8.130933 48 H 2.673062 8.064303 6.677429 8.280409 6.065668 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957405 4.798000 0.000000 39 H 3.080959 4.623819 2.397951 0.000000 40 H 4.991597 6.210273 5.991035 4.955543 0.000000 41 H 4.454868 6.225480 4.733094 2.503269 4.296828 42 H 6.209560 6.993057 4.582491 5.349215 4.207070 43 H 6.843923 5.658401 6.597536 8.271190 9.357606 44 H 7.145825 8.296365 3.770859 4.608800 6.600546 45 H 7.949316 6.662427 7.477696 9.249060 11.192626 46 H 5.524781 4.943700 4.330764 5.920590 9.461811 47 H 9.685524 8.461783 8.850746 10.690526 13.297023 48 H 7.831961 7.198463 6.433477 8.000942 11.896707 41 42 43 44 45 41 H 0.000000 42 H 6.131461 0.000000 43 H 10.429482 7.500935 0.000000 44 H 5.513192 4.167609 9.336345 0.000000 45 H 11.601482 9.300108 2.270619 10.388457 0.000000 46 H 8.400352 8.003034 4.771630 7.640061 4.294486 47 H 13.148716 11.257229 4.706577 11.657794 2.462448 48 H 10.447333 10.234816 6.321887 9.311230 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984632754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2526 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000491 -0.000003188 -0.000001860 2 9 0.000000312 -0.000002413 -0.000000472 3 9 -0.000000128 0.000001254 -0.000000123 4 8 -0.000000224 0.000001365 0.000000568 5 7 -0.000000120 -0.000001111 0.000002875 6 7 0.000000055 -0.000000229 -0.000001387 7 7 -0.000000281 0.000000239 0.000003693 8 7 -0.000000042 -0.000001156 0.000004985 9 7 -0.000000326 0.000002756 -0.000000084 10 6 0.000000034 0.000000001 0.000000102 11 6 0.000000141 -0.000000437 -0.000001665 12 6 0.000000058 -0.000001421 0.000001337 13 6 -0.000000015 0.000000353 0.000000014 14 6 0.000000056 0.000001063 -0.000002828 15 6 0.000000259 -0.000001008 -0.000001635 16 6 0.000000130 -0.000000866 -0.000000247 17 6 -0.000000249 0.000001897 0.000000261 18 6 0.000000184 -0.000001164 -0.000001410 19 6 0.000000035 -0.000000618 -0.000000358 20 6 -0.000000243 0.000002238 0.000000239 21 6 -0.000000011 -0.000002044 0.000003561 22 6 0.000000407 -0.000002717 -0.000001594 23 6 -0.000000093 0.000000964 -0.000000090 24 6 0.000000159 -0.000000317 -0.000001110 25 6 -0.000000381 0.000000034 0.000004794 26 6 0.000000216 -0.000001155 -0.000001407 27 6 -0.000000127 0.000001345 -0.000000602 28 6 0.000000091 -0.000000369 -0.000001115 29 6 -0.000000220 0.000002136 -0.000000333 30 6 -0.000000111 0.000001288 -0.000000598 31 6 -0.000000166 0.000002093 -0.000000367 32 1 0.000000283 -0.000001441 -0.000002083 33 1 0.000000083 -0.000001405 0.000001553 34 1 0.000000230 -0.000002568 0.000000852 35 1 -0.000000075 0.000001999 -0.000002392 36 1 0.000000015 0.000001488 -0.000002862 37 1 0.000000184 0.000000680 -0.000004046 38 1 -0.000000282 0.000001531 0.000001770 39 1 -0.000000351 0.000002881 0.000000520 40 1 0.000000222 -0.000001608 -0.000000561 41 1 -0.000000411 0.000003449 0.000000433 42 1 0.000000177 -0.000003107 0.000003033 43 1 0.000000524 -0.000003710 -0.000001706 44 1 -0.000000489 0.000001027 0.000005860 45 1 0.000000384 -0.000002379 -0.000001862 46 1 -0.000000203 0.000001955 -0.000000384 47 1 0.000000206 -0.000000988 -0.000001362 48 1 -0.000000384 0.000003383 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005860 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000044 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -4.91D-11 DEPred=-1.36D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00129 0.00260 0.00370 0.00516 0.00581 Eigenvalues --- 0.00891 0.00919 0.01255 0.01480 0.01512 Eigenvalues --- 0.01609 0.01818 0.01947 0.02091 0.02109 Eigenvalues --- 0.02147 0.02155 0.02184 0.02191 0.02192 Eigenvalues --- 0.02200 0.02209 0.02217 0.02236 0.02258 Eigenvalues --- 0.02270 0.02273 0.02282 0.02299 0.02480 Eigenvalues --- 0.02507 0.02605 0.02710 0.02797 0.04025 Eigenvalues --- 0.04874 0.05175 0.05293 0.05618 0.05643 Eigenvalues --- 0.05716 0.05776 0.06284 0.06685 0.07025 Eigenvalues --- 0.07784 0.08257 0.08389 0.09256 0.12488 Eigenvalues --- 0.14566 0.14740 0.15892 0.15967 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16029 0.16080 0.16126 0.16322 0.17223 Eigenvalues --- 0.17688 0.19213 0.20408 0.21436 0.22025 Eigenvalues --- 0.22492 0.22759 0.23442 0.23953 0.24077 Eigenvalues --- 0.24288 0.24468 0.24892 0.24996 0.25127 Eigenvalues --- 0.25314 0.25713 0.25981 0.26703 0.27658 Eigenvalues --- 0.28193 0.29144 0.29567 0.30753 0.31514 Eigenvalues --- 0.32795 0.33085 0.34018 0.34325 0.34510 Eigenvalues --- 0.34570 0.34585 0.34702 0.34936 0.35131 Eigenvalues --- 0.35470 0.35496 0.35506 0.35563 0.35628 Eigenvalues --- 0.35712 0.35757 0.35941 0.36116 0.36295 Eigenvalues --- 0.37057 0.39723 0.40500 0.42040 0.42572 Eigenvalues --- 0.42960 0.43406 0.44460 0.46019 0.46262 Eigenvalues --- 0.46751 0.46878 0.47351 0.47519 0.47652 Eigenvalues --- 0.48083 0.49171 0.49747 0.50428 0.52411 Eigenvalues --- 0.53056 0.53339 0.54752 0.56854 0.60743 Eigenvalues --- 0.64226 0.66030 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.54476091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62459 0.37541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 -0.00000 0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 -0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00001 0.00001 1.96474 D14 -2.24209 0.00000 0.00000 0.00001 0.00001 -2.24208 D15 -0.17194 0.00000 0.00000 0.00000 0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00000 0.00001 -0.92123 D31 1.23033 0.00000 0.00000 0.00000 0.00001 1.23034 D32 -3.00302 0.00000 0.00000 0.00000 0.00001 -3.00301 D33 -2.98725 0.00000 0.00000 0.00000 0.00001 -2.98725 D34 -0.83569 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00001 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90909 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 -0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21032 -0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 0.00000 0.00000 -3.08620 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28076 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25826 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88198 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00705 D89 -2.95473 0.00000 0.00000 -0.00000 0.00000 -2.95473 D90 0.18702 0.00000 0.00000 -0.00000 0.00000 0.18702 D91 0.19560 0.00000 0.00000 -0.00000 0.00000 0.19560 D92 -2.94584 0.00000 0.00000 0.00000 0.00000 -2.94583 D93 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 -0.00000 0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.468988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752666 -1.558270 2.612191 2 9 0 -3.552797 -0.913475 1.744694 3 9 0 -6.942275 -0.983775 -1.480277 4 8 0 -0.784728 0.299797 -1.228687 5 7 0 -2.195083 2.003853 0.780038 6 7 0 1.567061 -1.040568 0.239577 7 7 0 -1.987673 2.740474 -0.330791 8 7 0 -3.818703 3.468487 0.763991 9 7 0 8.690406 0.793396 -1.725979 10 6 0 -1.505636 -0.182740 -0.121262 11 6 0 -0.868713 -1.542330 0.286347 12 6 0 -1.380651 0.832184 1.040501 13 6 0 -2.976782 -0.398526 -0.489473 14 6 0 -0.781414 -2.492655 -0.910487 15 6 0 0.496269 -1.355257 0.897790 16 6 0 -3.934131 -0.758530 0.456867 17 6 0 -3.422977 -0.244141 -1.802619 18 6 0 2.665673 -0.935741 1.068864 19 6 0 -5.270531 -0.961035 0.160300 20 6 0 -4.755765 -0.438707 -2.154002 21 6 0 -3.296026 2.440594 1.410784 22 6 0 2.411262 -1.178439 2.391190 23 6 0 -5.654892 -0.793803 -1.161577 24 6 0 3.970060 -0.574374 0.482549 25 6 0 -2.984942 3.607713 -0.295439 26 6 0 5.154752 -0.667883 1.224750 27 6 0 4.028579 -0.127882 -0.843751 28 6 0 6.371127 -0.314967 0.662392 29 6 0 5.240762 0.226019 -1.417022 30 6 0 6.415555 0.134388 -0.662838 31 6 0 7.675687 0.499459 -1.251994 32 1 0 -1.522904 -1.974274 1.051108 33 1 0 -0.335061 1.139778 1.120130 34 1 0 -1.708661 0.407012 1.988987 35 1 0 -0.118684 -2.072786 -1.667813 36 1 0 -1.769876 -2.649078 -1.348408 37 1 0 -0.384395 -3.458552 -0.591169 38 1 0 -1.020719 1.236764 -1.346073 39 1 0 -2.697591 0.027146 -2.560606 40 1 0 -5.980164 -1.235951 0.930341 41 1 0 -5.099538 -0.319844 -3.174288 42 1 0 -3.663222 1.988297 2.321574 43 1 0 3.089877 -1.147483 3.230599 44 1 0 -3.107210 4.364431 -1.056858 45 1 0 5.132891 -1.030724 2.246640 46 1 0 3.110558 -0.060619 -1.415555 47 1 0 7.286366 -0.390429 1.238561 48 1 0 5.283789 0.573862 -2.443022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439068 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535233 4.239720 6.294937 0.000000 5 N 4.973402 3.359278 6.047378 2.987957 0.000000 6 N 2.561357 5.338022 8.681585 3.079495 4.869735 7 N 5.886408 4.484260 6.303922 2.865344 1.348914 8 N 7.041416 4.498229 5.883543 4.818337 2.186676 9 N 9.346538 12.839587 15.735292 9.501005 11.235621 10 C 3.803127 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118741 6.349890 2.386590 3.818167 12 C 3.568686 2.874271 6.370533 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827391 14 C 3.954205 4.150224 6.368484 2.810525 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305910 16 C 5.220255 1.352006 3.584996 3.725572 3.280166 17 C 6.217192 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255127 9.940478 4.325571 5.687845 19 C 6.530494 2.337343 2.342379 4.862243 4.316598 20 C 7.369723 4.107598 2.351984 4.143758 4.596932 21 C 5.816029 3.380414 5.777514 4.225688 1.341887 22 C 1.715825 6.004845 10.124960 5.050054 5.825908 23 C 7.475462 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635534 11.095015 5.128403 6.689151 25 C 7.007953 4.992568 6.176252 4.080956 2.086359 26 C 4.700654 8.726515 12.399799 6.498706 7.833008 27 C 4.972037 8.049501 11.022584 4.847578 6.776057 28 C 6.075740 10.000692 13.501296 7.427003 8.875286 29 C 6.289774 9.413903 12.243120 6.028884 7.954844 30 C 6.757161 10.308359 13.429449 7.224377 8.928598 31 C 8.191117 11.707065 14.694792 8.462803 10.189428 32 H 2.790745 2.393078 6.062886 3.303600 4.043612 33 H 3.269382 3.867784 7.411267 2.534702 2.078935 34 H 3.210739 2.281272 6.431236 3.349415 2.061084 35 H 4.398000 4.978186 6.912490 2.503118 5.188680 36 H 4.820728 3.969686 5.435470 3.111384 5.134282 37 H 3.894290 4.687478 7.065467 3.832999 5.915798 38 H 5.159938 4.537376 6.325633 0.973334 2.547136 39 H 6.416825 4.489070 4.495154 2.346783 3.914050 40 H 6.947194 2.580557 2.607744 5.832022 4.984552 41 H 8.322579 5.190490 2.589624 4.773563 5.428823 42 H 5.671213 2.960618 5.834336 4.872486 2.128852 43 H 2.452291 6.810858 11.084369 6.082139 6.623214 44 H 7.964857 5.991956 6.594719 4.684517 3.127058 45 H 4.426998 8.700970 12.637316 6.990451 8.065902 46 H 4.901566 7.423936 10.095338 3.916385 6.101843 47 H 6.777902 10.863572 14.498219 8.467956 9.789826 48 H 7.115633 9.891126 12.362433 6.194886 8.268404 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613730 10.943447 13.032032 0.000000 10 C 3.210536 2.970091 4.411962 10.367605 0.000000 11 C 2.487357 4.469377 5.834284 10.043994 1.555731 12 C 3.582972 2.427032 3.601478 10.444190 1.547703 13 C 4.646530 3.294971 4.151360 11.792917 1.531801 14 C 2.991077 5.401550 6.896681 10.058754 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512701 4.080702 4.239731 12.905511 2.561904 17 C 5.450260 3.624128 4.530750 12.157977 2.550868 18 C 1.380455 6.093211 7.844572 6.862832 4.402639 19 C 6.838514 4.971870 4.700309 14.196613 3.854796 20 C 6.787457 4.592779 4.965776 13.509285 3.841990 21 C 6.094246 2.198818 1.322156 12.499084 3.526265 22 C 2.315410 6.489814 7.940664 7.763173 4.758773 23 C 7.360756 5.160408 5.024591 14.443868 4.321109 24 C 2.459833 6.866172 8.780021 5.387955 5.522790 25 C 6.527901 1.322082 1.355335 12.094651 4.072618 26 C 3.739116 8.065410 9.891650 4.831458 6.812333 27 C 2.840012 6.684750 8.780577 4.833188 5.581446 28 C 4.876917 8.954979 10.870026 3.508823 7.916753 29 C 4.224292 7.729984 9.866322 3.509617 6.881858 30 C 5.069790 8.804327 10.857812 2.596056 7.946014 31 C 6.473931 9.962493 12.041607 1.157893 9.275809 32 H 3.328404 4.935028 5.914116 10.940014 2.141108 33 H 3.024459 2.720023 4.205411 9.469919 2.158785 34 H 3.985760 3.302160 3.914782 11.049474 2.200495 35 H 2.746879 5.333687 7.092920 9.263825 2.808511 36 H 4.030403 5.489103 6.788558 11.018651 2.767406 37 H 3.216358 6.408292 7.849509 10.085577 3.494129 38 H 3.794355 2.055952 4.154717 9.728661 1.936569 39 H 5.212322 3.583044 4.914536 11.444222 2.723088 40 H 7.581288 5.774287 5.179895 15.046591 4.715562 41 H 7.524457 5.209101 5.612667 13.910408 4.717616 42 H 6.392542 3.226186 2.154345 13.054601 3.916124 43 H 3.358067 7.319919 8.667168 7.726616 5.769267 44 H 7.262477 2.101851 2.150449 12.344382 4.910921 45 H 4.091888 8.459758 10.127792 5.636046 7.099019 46 H 2.466201 5.917329 8.075869 5.653354 4.795764 47 H 5.842183 9.913284 11.766010 3.487301 8.898963 48 H 4.859710 7.875905 10.075670 3.488178 7.215213 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063049 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849216 4.492097 17 C 3.545890 3.662363 1.395449 3.581838 4.887461 18 C 3.670446 4.415779 5.878292 4.268985 2.216207 19 C 4.441823 4.372820 2.449470 4.862572 5.827116 20 C 4.720429 4.817822 2.436606 4.643328 6.143074 21 C 4.797905 2.528389 3.431253 6.004042 5.390097 22 C 3.914207 4.499508 6.159342 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167198 6.510991 24 C 4.938538 5.560560 7.016720 5.310072 3.584610 25 C 5.598200 3.473046 4.010944 6.515237 6.178486 26 C 6.158522 6.707879 8.314623 6.567123 4.720259 27 C 5.221231 5.807917 7.019533 5.360284 4.125122 28 C 7.352762 7.845316 9.418979 7.640361 5.970893 29 C 6.584391 7.088721 8.293276 6.626793 5.510808 30 C 7.534779 8.010562 9.409040 7.665445 6.300202 31 C 8.918641 9.347914 10.717411 8.977301 7.720465 32 H 1.095172 2.810081 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898238 4.204142 3.026222 35 H 2.159321 4.167299 3.515730 1.090433 2.734106 36 H 2.170117 4.239997 2.694323 1.092382 3.443079 37 H 2.162523 4.697371 4.011804 1.092037 2.723310 38 H 3.226648 2.447237 2.689632 3.762389 3.748966 39 H 3.730039 3.917957 2.132777 3.569877 4.906352 40 H 5.160962 5.044288 3.425997 5.656408 6.477614 41 H 5.600923 5.737747 3.423524 5.337798 6.997639 42 H 4.941331 2.861446 3.751014 6.231369 5.523393 43 H 4.949238 5.357353 7.155712 5.826232 3.494563 44 H 6.457933 4.456085 4.798406 7.242264 7.037083 45 H 6.334331 6.881237 8.582120 6.861757 4.839730 46 H 4.574553 5.196178 6.166645 4.617071 3.723192 47 H 8.290892 8.755066 10.407611 8.609695 6.866763 48 H 7.055565 7.524388 8.543940 6.966985 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398753 4.189257 6.859913 4.127161 4.809252 22 C 6.646949 7.245639 1.368274 8.002129 8.518934 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254289 9.116459 25 C 4.531115 4.159357 7.377923 5.128847 4.792034 26 C 9.121713 9.106149 2.508298 10.483583 10.473148 27 C 8.092841 7.513896 2.483595 9.390192 8.886961 28 C 10.316846 10.099790 3.779016 11.670376 11.478462 29 C 9.415915 8.685051 3.763031 10.695061 10.045673 30 C 10.448303 9.911563 4.266800 11.766142 11.284963 31 C 11.802144 11.137166 5.704946 13.104662 12.499390 32 H 2.764990 3.840234 4.315443 3.983076 4.804382 33 H 4.122717 4.471345 3.648947 5.449179 5.723127 34 H 2.942549 4.211788 4.667378 4.231142 5.211951 35 H 4.560611 3.778951 4.066315 5.578487 4.940558 36 H 3.393699 2.953434 5.334119 4.168966 3.801349 37 H 4.581389 4.586178 4.292226 5.538648 5.538121 38 H 3.964815 2.858734 4.913368 5.016012 4.172592 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331003 4.695793 7.083375 3.994134 5.207185 43 H 7.561849 8.280494 2.213115 8.908306 9.542032 44 H 5.405543 4.679189 8.120142 5.875544 5.195344 45 H 9.245986 9.498320 2.735570 10.610790 10.839818 46 H 7.322614 6.547562 2.671348 8.575355 7.909948 47 H 11.253714 11.133741 4.655852 12.616017 12.510984 48 H 9.754725 8.768523 4.633225 10.978472 10.094625 21 22 23 24 25 21 C 0.000000 22 C 6.828743 0.000000 23 C 4.758425 8.822298 0.000000 24 C 7.921342 2.537254 9.766832 0.000000 25 C 2.090488 7.697028 5.220361 8.152741 0.000000 26 C 9.006270 3.024564 11.070629 1.401107 9.319137 27 C 8.082688 3.766195 9.711544 1.400661 7.965224 28 C 10.080032 4.406229 12.172973 2.421726 10.190235 29 C 9.261619 4.947833 10.946258 2.421504 8.964151 30 C 10.194769 5.204322 12.116351 2.791899 10.028376 31 C 11.455867 6.618330 13.393470 4.230062 11.145638 32 H 4.771204 4.231647 4.833509 5.696985 5.925312 33 H 3.247140 3.812087 6.102912 4.677488 3.887983 34 H 2.643766 4.432741 5.190448 5.956539 4.134245 35 H 6.320116 4.865798 5.704531 4.856658 6.508988 36 H 5.987239 5.799077 4.309328 6.372100 6.460075 37 H 6.876433 4.680714 5.933329 5.332225 7.535410 38 H 3.771802 5.619504 5.062885 5.615332 3.253214 39 H 4.685594 7.216239 3.372961 7.353924 4.246647 40 H 4.577379 8.517829 2.162733 9.982242 5.825373 41 H 5.647615 9.387430 2.141042 9.782375 5.308954 42 H 1.081177 6.850724 4.882537 8.259316 3.151401 43 H 7.547568 1.079854 9.792205 2.941930 8.482232 44 H 3.134655 8.547864 5.754045 8.766375 1.080431 45 H 9.153980 2.729465 11.315845 2.161584 9.688987 46 H 7.435629 4.028628 8.799726 2.146040 7.201836 47 H 10.955883 5.071109 13.168126 3.406358 11.128255 48 H 9.589042 5.889955 11.098078 3.406361 9.065775 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806460 6.149685 8.075897 7.528621 8.390661 33 H 5.780712 4.950267 6.877409 6.193698 7.054119 34 H 6.988984 6.420782 8.219737 7.741327 8.550403 35 H 6.176552 4.654194 7.115998 5.837043 6.969782 36 H 7.648317 6.342964 8.704442 7.577594 8.672886 37 H 6.462781 5.534573 7.555833 6.774990 7.691142 38 H 6.955088 5.254521 7.815445 6.342932 7.548524 39 H 8.744786 6.943558 9.630494 8.022767 9.309267 40 H 11.153283 10.224977 12.388478 11.556671 12.572585 41 H 11.163473 9.422886 12.095300 10.502750 11.794536 42 H 9.274426 8.582616 10.428138 9.816499 10.673586 43 H 2.918417 4.303612 4.249160 5.302187 5.278463 44 H 9.939313 8.434796 10.709410 9.324420 10.427443 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379084 3.333625 0.000000 34 H 9.928670 2.566056 1.782873 0.000000 35 H 8.218368 3.061711 4.259110 4.695702 0.000000 36 H 9.956969 2.504802 4.744239 4.525665 1.777798 37 H 9.003746 2.489249 4.906691 4.832543 1.774855 38 H 8.728112 4.038494 2.561580 3.504908 3.445331 39 H 10.466157 4.293024 4.513017 4.671304 3.443481 40 H 13.937593 4.519610 6.127585 4.697424 6.465883 41 H 12.944993 5.777839 6.578204 6.219789 5.491009 42 H 11.981564 4.679424 3.638696 2.536017 6.706069 43 H 6.620854 5.168318 4.627725 5.194615 5.928363 44 H 11.456306 6.865328 4.777288 5.185969 7.123365 45 H 4.587777 6.827825 5.989875 6.995735 6.632336 46 H 4.602265 5.587081 4.443303 5.918991 3.813195 47 H 2.673263 8.952482 7.774426 9.061433 8.130935 48 H 2.673062 8.064304 6.677408 8.280392 6.065674 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957399 4.797997 0.000000 39 H 3.080950 4.623813 2.397951 0.000000 40 H 4.991608 6.210281 5.991033 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209571 6.993064 4.582495 5.349228 4.207080 43 H 6.843924 5.658402 6.597541 8.271191 9.357599 44 H 7.145822 8.296364 3.770861 4.608806 6.600538 45 H 7.949317 6.662428 7.477700 9.249063 11.192621 46 H 5.524786 4.943708 4.330759 5.920595 9.461810 47 H 9.685526 8.461788 8.850748 10.690530 13.297019 48 H 7.831966 7.198473 6.433471 8.000947 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131478 0.000000 43 H 10.429481 7.500919 0.000000 44 H 5.513195 4.167609 9.336347 0.000000 45 H 11.601483 9.300092 2.270620 10.388458 0.000000 46 H 8.400358 8.003017 4.771629 7.640050 4.294486 47 H 13.148720 11.257208 4.706576 11.657790 2.462448 48 H 10.447341 10.234794 6.321886 9.311215 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985985096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3357 2815. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000448 -0.000003031 -0.000001880 2 9 0.000000309 -0.000002443 -0.000000524 3 9 -0.000000127 0.000001240 -0.000000140 4 8 -0.000000156 0.000001464 0.000000616 5 7 -0.000000038 -0.000001160 0.000002872 6 7 0.000000086 -0.000000142 -0.000001376 7 7 -0.000000291 0.000000230 0.000003735 8 7 -0.000000348 -0.000001431 0.000004729 9 7 -0.000000289 0.000002717 -0.000000131 10 6 -0.000000040 0.000000027 0.000000063 11 6 0.000000178 -0.000000457 -0.000001628 12 6 0.000000091 -0.000001401 0.000001302 13 6 -0.000000048 0.000000350 0.000000063 14 6 0.000000067 0.000001012 -0.000002814 15 6 0.000000234 -0.000001167 -0.000001605 16 6 0.000000116 -0.000000870 -0.000000286 17 6 -0.000000243 0.000001932 0.000000287 18 6 0.000000224 -0.000001088 -0.000001393 19 6 0.000000108 -0.000000645 -0.000000317 20 6 -0.000000272 0.000002246 0.000000233 21 6 0.000000043 -0.000001949 0.000003566 22 6 0.000000400 -0.000002819 -0.000001652 23 6 -0.000000112 0.000000956 -0.000000079 24 6 0.000000100 -0.000000277 -0.000001122 25 6 -0.000000153 0.000000266 0.000005005 26 6 0.000000230 -0.000001104 -0.000001386 27 6 -0.000000106 0.000001315 -0.000000606 28 6 0.000000119 -0.000000317 -0.000001200 29 6 -0.000000161 0.000002088 -0.000000311 30 6 -0.000000073 0.000001271 -0.000000621 31 6 -0.000000302 0.000002091 -0.000000269 32 1 0.000000290 -0.000001405 -0.000002070 33 1 0.000000069 -0.000001421 0.000001551 34 1 0.000000241 -0.000002595 0.000000850 35 1 -0.000000080 0.000001996 -0.000002389 36 1 0.000000015 0.000001483 -0.000002871 37 1 0.000000175 0.000000664 -0.000004042 38 1 -0.000000283 0.000001539 0.000001769 39 1 -0.000000372 0.000002907 0.000000523 40 1 0.000000216 -0.000001628 -0.000000577 41 1 -0.000000418 0.000003462 0.000000427 42 1 0.000000149 -0.000003148 0.000003023 43 1 0.000000531 -0.000003734 -0.000001704 44 1 -0.000000488 0.000001033 0.000005858 45 1 0.000000377 -0.000002359 -0.000001838 46 1 -0.000000205 0.000001935 -0.000000385 47 1 0.000000183 -0.000000972 -0.000001356 48 1 -0.000000392 0.000003339 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000054 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 5.87D-11 DEPred=-8.47D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00103 0.00264 0.00362 0.00490 0.00596 Eigenvalues --- 0.00901 0.00937 0.01286 0.01495 0.01522 Eigenvalues --- 0.01611 0.01820 0.01952 0.02090 0.02108 Eigenvalues --- 0.02147 0.02155 0.02185 0.02192 0.02199 Eigenvalues --- 0.02201 0.02209 0.02217 0.02237 0.02255 Eigenvalues --- 0.02272 0.02278 0.02284 0.02303 0.02473 Eigenvalues --- 0.02510 0.02621 0.02713 0.02806 0.04036 Eigenvalues --- 0.04882 0.05185 0.05313 0.05635 0.05643 Eigenvalues --- 0.05726 0.05795 0.06381 0.06682 0.07194 Eigenvalues --- 0.07801 0.08284 0.08401 0.09253 0.12526 Eigenvalues --- 0.14515 0.14914 0.15903 0.15976 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16033 0.16085 0.16129 0.16338 0.17228 Eigenvalues --- 0.17625 0.19506 0.20436 0.21378 0.22029 Eigenvalues --- 0.22483 0.22770 0.23439 0.23957 0.24074 Eigenvalues --- 0.24263 0.24456 0.24898 0.24997 0.25178 Eigenvalues --- 0.25327 0.25719 0.25989 0.26723 0.27674 Eigenvalues --- 0.28252 0.29167 0.29577 0.30756 0.31554 Eigenvalues --- 0.32819 0.33299 0.33978 0.34318 0.34523 Eigenvalues --- 0.34570 0.34588 0.34662 0.34941 0.35158 Eigenvalues --- 0.35471 0.35499 0.35509 0.35570 0.35631 Eigenvalues --- 0.35715 0.35744 0.35940 0.36118 0.36307 Eigenvalues --- 0.37121 0.39731 0.40572 0.42043 0.42574 Eigenvalues --- 0.43000 0.43396 0.44473 0.46033 0.46330 Eigenvalues --- 0.46753 0.46892 0.47352 0.47531 0.47660 Eigenvalues --- 0.48095 0.49430 0.49777 0.50720 0.52444 Eigenvalues --- 0.53122 0.53337 0.54796 0.56852 0.60845 Eigenvalues --- 0.64278 0.66333 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-7.83016406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59144 0.40856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 -0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 0.00000 -0.00000 0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 -0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 -0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00001 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00001 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00001 -0.92123 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00001 1.23033 D32 -3.00301 -0.00000 -0.00000 -0.00000 -0.00001 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00001 -2.98726 D34 -0.83568 -0.00000 -0.00000 -0.00000 -0.00001 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00001 1.21414 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00001 1.17268 D37 -2.95893 -0.00000 -0.00000 -0.00000 -0.00001 -2.95893 D38 -0.90909 -0.00000 -0.00000 -0.00000 -0.00001 -0.90910 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 -0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18534 D51 -1.95412 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 -0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 -0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25825 -0.00000 -0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 -0.00000 -0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 -0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 -0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95473 0.00000 -0.00000 0.00001 0.00001 -2.95472 D90 0.18702 -0.00000 -0.00000 0.00001 0.00000 0.18702 D91 0.19560 -0.00000 -0.00000 0.00001 0.00000 0.19561 D92 -2.94583 -0.00000 -0.00000 0.00000 0.00000 -2.94583 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 -0.00000 0.00000 0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.202747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752670 -1.558254 2.612197 2 9 0 -3.552801 -0.913486 1.744690 3 9 0 -6.942267 -0.983785 -1.480293 4 8 0 -0.784725 0.299808 -1.228676 5 7 0 -2.195094 2.003855 0.780045 6 7 0 1.567063 -1.040560 0.239581 7 7 0 -1.987677 2.740481 -0.330779 8 7 0 -3.818726 3.468476 0.763985 9 7 0 8.690411 0.793367 -1.725995 10 6 0 -1.505636 -0.182734 -0.121255 11 6 0 -0.868711 -1.542322 0.286354 12 6 0 -1.380660 0.832189 1.040511 13 6 0 -2.976780 -0.398524 -0.489472 14 6 0 -0.781411 -2.492649 -0.910479 15 6 0 0.496272 -1.355246 0.897796 16 6 0 -3.934131 -0.758536 0.456863 17 6 0 -3.422971 -0.244133 -1.802619 18 6 0 2.665677 -0.935733 1.068866 19 6 0 -5.270529 -0.961046 0.160290 20 6 0 -4.755757 -0.438703 -2.154007 21 6 0 -3.296049 2.440585 1.410780 22 6 0 2.411267 -1.178427 2.391193 23 6 0 -5.654887 -0.793808 -1.161587 24 6 0 3.970064 -0.574372 0.482548 25 6 0 -2.984953 3.607713 -0.295435 26 6 0 5.154757 -0.667887 1.224745 27 6 0 4.028582 -0.127880 -0.843752 28 6 0 6.371132 -0.314979 0.662384 29 6 0 5.240765 0.226014 -1.417027 30 6 0 6.415559 0.134375 -0.662847 31 6 0 7.675692 0.499438 -1.252006 32 1 0 -1.522900 -1.974267 1.051116 33 1 0 -0.335071 1.139786 1.120145 34 1 0 -1.708673 0.407013 1.988994 35 1 0 -0.118682 -2.072779 -1.667806 36 1 0 -1.769872 -2.649074 -1.348399 37 1 0 -0.384389 -3.458544 -0.591160 38 1 0 -1.020717 1.236775 -1.346060 39 1 0 -2.697585 0.027161 -2.560602 40 1 0 -5.980163 -1.235969 0.930327 41 1 0 -5.099528 -0.319836 -3.174294 42 1 0 -3.663251 1.988282 2.321564 43 1 0 3.089883 -1.147471 3.230601 44 1 0 -3.107218 4.364434 -1.056852 45 1 0 5.132897 -1.030728 2.246635 46 1 0 3.110559 -0.060612 -1.415554 47 1 0 7.286373 -0.390446 1.238550 48 1 0 5.283790 0.573856 -2.443027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439073 0.000000 3 F 8.734446 4.679096 0.000000 4 O 4.535227 4.239721 6.294938 0.000000 5 N 4.973401 3.359284 6.047378 2.987956 0.000000 6 N 2.561357 5.338025 8.681584 3.079492 4.869743 7 N 5.886402 4.484268 6.303927 2.865345 1.348914 8 N 7.041417 4.498232 5.883529 4.818331 2.186676 9 N 9.346538 12.839597 15.735288 9.501007 11.235646 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118737 6.349890 2.386590 3.818167 12 C 3.568684 2.874273 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150214 6.368478 2.810529 5.007486 15 C 1.745315 4.160213 7.818258 2.983629 4.305912 16 C 5.220260 1.352006 3.584996 3.725572 3.280168 17 C 6.217193 3.612242 3.610599 2.754201 3.637484 18 C 2.535547 6.255134 9.940479 4.325568 5.687855 19 C 6.530500 2.337343 2.342379 4.862244 4.316600 20 C 7.369726 4.107598 2.351984 4.143758 4.596928 21 C 5.816033 3.380416 5.777501 4.225684 1.341887 22 C 1.715825 6.004853 10.124964 5.050049 5.825914 23 C 7.475467 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635541 11.095014 5.128401 6.689165 25 C 7.007950 4.992575 6.176251 4.080954 2.086359 26 C 4.700654 8.726524 12.399800 6.498705 7.833025 27 C 4.972037 8.049507 11.022581 4.847577 6.776072 28 C 6.075741 10.000702 13.501295 7.427003 8.875307 29 C 6.289774 9.413910 12.243116 6.028885 7.954863 30 C 6.757161 10.308368 13.429446 7.224377 8.928619 31 C 8.191117 11.707074 14.694788 8.462804 10.189451 32 H 2.790745 2.393072 6.062889 3.303600 4.043609 33 H 3.269375 3.867786 7.411267 2.534702 2.078935 34 H 3.210742 2.281273 6.431235 3.349415 2.061084 35 H 4.398001 4.978178 6.912480 2.503121 5.188681 36 H 4.820729 3.969672 5.435463 3.111391 5.134281 37 H 3.894291 4.687467 7.065463 3.833002 5.915798 38 H 5.159931 4.537378 6.325635 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914044 40 H 6.947201 2.580557 2.607744 5.832022 4.984556 41 H 8.322582 5.190490 2.589624 4.773563 5.428819 42 H 5.671220 2.960615 5.834316 4.872481 2.128852 43 H 2.452291 6.810868 11.084375 6.082134 6.623221 44 H 7.964853 5.991963 6.594721 4.684515 3.127058 45 H 4.426998 8.700980 12.637318 6.990449 8.065918 46 H 4.901566 7.423940 10.095333 3.916384 6.101855 47 H 6.777902 10.863583 14.498219 8.467956 9.789848 48 H 7.115633 9.891132 12.362426 6.194887 8.268422 6 7 8 9 10 6 N 0.000000 7 N 5.220897 0.000000 8 N 7.043659 2.254157 0.000000 9 N 7.613729 10.943466 13.032065 0.000000 10 C 3.210537 2.970092 4.411957 10.367611 0.000000 11 C 2.487357 4.469378 5.834279 10.043993 1.555731 12 C 3.582980 2.427032 3.601478 10.444210 1.547703 13 C 4.646530 3.294975 4.151351 11.792919 1.531801 14 C 2.991075 5.401553 6.896674 10.058747 2.546190 15 C 1.295712 4.945137 6.473438 8.868187 2.533947 16 C 5.512702 4.080708 4.239726 12.905515 2.561904 17 C 5.450259 3.624128 4.530733 12.157973 2.550868 18 C 1.380455 6.093214 7.844583 6.862832 4.402641 19 C 6.838514 4.971877 4.700302 14.196615 3.854796 20 C 6.787456 4.592781 4.965758 13.509280 3.841990 21 C 6.094254 2.198818 1.322156 12.499116 3.526260 22 C 2.315410 6.489814 7.940675 7.763174 4.758774 23 C 7.360755 5.160413 5.024577 14.443866 4.321109 24 C 2.459833 6.866180 8.780038 5.387954 5.522794 25 C 6.527905 1.322082 1.355335 12.094676 4.072617 26 C 3.739116 8.065420 9.891673 4.831458 6.812337 27 C 2.840012 6.684759 8.780594 4.833188 5.581449 28 C 4.876916 8.954993 10.870053 3.508823 7.916758 29 C 4.224292 7.729997 9.866344 3.509617 6.881862 30 C 5.069789 8.804342 10.857839 2.596056 7.946019 31 C 6.473930 9.962511 12.041638 1.157893 9.275815 32 H 3.328404 4.935028 5.914111 10.940013 2.141108 33 H 3.024470 2.720021 4.205413 9.469944 2.158786 34 H 3.985771 3.302160 3.914782 11.049497 2.200495 35 H 2.746878 5.333691 7.092914 9.263817 2.808511 36 H 4.030401 5.489107 6.788548 11.018644 2.767406 37 H 3.216355 6.408295 7.849503 10.085564 3.494129 38 H 3.794353 2.055952 4.154712 9.728668 1.936569 39 H 5.212319 3.583041 4.914517 11.444217 2.723089 40 H 7.581289 5.774295 5.179892 15.046595 4.715562 41 H 7.524454 5.209101 5.612646 13.910399 4.717616 42 H 6.392553 3.226186 2.154345 13.054636 3.916118 43 H 3.358067 7.319919 8.667181 7.726617 5.769268 44 H 7.262479 2.101851 2.150449 12.344405 4.910920 45 H 4.091887 8.459768 10.127816 5.636046 7.099023 46 H 2.466201 5.917336 8.075880 5.653354 4.795767 47 H 5.842182 9.913299 11.766040 3.487301 8.898968 48 H 4.859710 7.875919 10.075691 3.488178 7.215218 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063046 0.000000 15 C 1.507327 2.885847 3.860300 2.489180 0.000000 16 C 3.168626 3.064517 1.393441 3.849209 4.492099 17 C 3.545892 3.662362 1.395449 3.581840 4.887462 18 C 3.670445 4.415789 5.878293 4.268982 2.216207 19 C 4.441821 4.372820 2.449471 4.862564 5.827117 20 C 4.720431 4.817820 2.436606 4.643327 6.143074 21 C 4.797901 2.528389 3.431243 6.004035 5.390100 22 C 3.914207 4.499514 6.159345 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167192 6.510992 24 C 4.938538 5.560574 7.016722 5.310068 3.584610 25 C 5.598198 3.473045 4.010942 6.515236 6.178486 26 C 6.158521 6.707894 8.314625 6.567117 4.720259 27 C 5.221231 5.807932 7.019534 5.360281 4.125122 28 C 7.352761 7.845333 9.418982 7.640355 5.970893 29 C 6.584391 7.088738 8.293277 6.626788 5.510808 30 C 7.534778 8.010581 9.409042 7.665439 6.300202 31 C 8.918640 9.347933 10.717413 8.977294 7.720465 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185359 2.639271 34 H 2.721108 1.089949 2.898237 4.204141 3.026228 35 H 2.159321 4.167302 3.515725 1.090433 2.734106 36 H 2.170117 4.239996 2.694320 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723310 38 H 3.226648 2.447237 2.689633 3.762393 3.748962 39 H 3.730042 3.917955 2.132777 3.569884 4.906352 40 H 5.160960 5.044289 3.425997 5.656398 6.477615 41 H 5.600926 5.737745 3.423524 5.337799 6.997640 42 H 4.941326 2.861446 3.751001 6.231360 5.523398 43 H 4.949238 5.357359 7.155716 5.826231 3.494563 44 H 6.457932 4.456084 4.798406 7.242263 7.037082 45 H 6.334329 6.881252 8.582123 6.861751 4.839729 46 H 4.574553 5.196190 6.166644 4.617070 3.723192 47 H 8.290891 8.755085 10.407614 8.609687 6.866762 48 H 7.055565 7.524405 8.543940 6.966981 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630491 6.767228 0.000000 19 C 1.383808 2.789345 7.988086 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398747 4.189243 6.859927 4.127153 4.809237 22 C 6.646955 7.245640 1.368274 8.002135 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906381 7.745193 1.475051 9.254292 9.116457 25 C 4.531118 4.159349 7.377929 5.128850 4.792027 26 C 9.121718 9.106148 2.508298 10.483587 10.473146 27 C 8.092843 7.513892 2.483595 9.390193 8.886956 28 C 10.316851 10.099788 3.779016 11.670380 11.478460 29 C 9.415918 8.685047 3.763030 10.695061 10.045668 30 C 10.448307 9.911560 4.266800 11.766144 11.284959 31 C 11.802148 11.137162 5.704946 13.104664 12.499386 32 H 2.764990 3.840239 4.315443 3.983077 4.804387 33 H 4.122718 4.471344 3.648958 5.449180 5.723126 34 H 2.942549 4.211786 4.667392 4.231141 5.211949 35 H 4.560603 3.778948 4.066313 5.578477 4.940553 36 H 3.393688 2.953438 5.334117 4.168954 3.801349 37 H 4.581382 4.586181 4.292221 5.538640 5.538122 38 H 3.964817 2.858734 4.913365 5.016015 4.172593 39 H 3.354319 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652161 1.082645 3.412905 41 H 3.838737 2.167502 8.870295 3.399977 1.083186 42 H 3.330991 4.695775 7.083392 3.994119 5.207165 43 H 7.561856 8.280495 2.213115 8.908313 9.542035 44 H 5.405547 4.679183 8.120145 5.875549 5.195340 45 H 9.245992 9.498320 2.735570 10.610795 10.839817 46 H 7.322615 6.547558 2.671348 8.575354 7.909943 47 H 11.253720 11.133740 4.655852 12.616022 12.510982 48 H 9.754727 8.768519 4.633225 10.978471 10.094619 21 22 23 24 25 21 C 0.000000 22 C 6.828756 0.000000 23 C 4.758412 8.822302 0.000000 24 C 7.921362 2.537254 9.766832 0.000000 25 C 2.090488 7.697032 5.220360 8.152752 0.000000 26 C 9.006294 3.024565 11.070630 1.401107 9.319152 27 C 8.082706 3.766195 9.711541 1.400661 7.965236 28 C 10.080060 4.406229 12.172973 2.421726 10.190253 29 C 9.261641 4.947833 10.946255 2.421504 8.964167 30 C 10.194796 5.204322 12.116350 2.791899 10.028395 31 C 11.455896 6.618331 13.393468 4.230062 11.145661 32 H 4.771198 4.231647 4.833513 5.696984 5.925310 33 H 3.247143 3.812092 6.102911 4.677505 3.887983 34 H 2.643767 4.432752 5.190446 5.956556 4.134246 35 H 6.320111 4.865797 5.704523 4.856654 6.508987 36 H 5.987229 5.799075 4.309321 6.372097 6.460073 37 H 6.876427 4.680711 5.933326 5.332218 7.535409 38 H 3.771798 5.619499 5.062887 5.615332 3.253212 39 H 4.685579 7.216238 3.372961 7.353920 4.246636 40 H 4.577374 8.517837 2.162733 9.982246 5.825378 41 H 5.647598 9.387431 2.141042 9.782371 5.308945 42 H 1.081177 6.850742 4.882518 8.259339 3.151401 43 H 7.547583 1.079854 9.792211 2.941930 8.482237 44 H 3.134655 8.547865 5.754046 8.766383 1.080431 45 H 9.154004 2.729466 11.315847 2.161584 9.689002 46 H 7.435642 4.028628 8.799722 2.146040 7.201843 47 H 10.955913 5.071110 13.168126 3.406358 11.128276 48 H 9.589064 5.889955 11.098074 3.406361 9.065791 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528621 8.390660 33 H 5.780730 4.950286 6.877430 6.193720 7.054142 34 H 6.989003 6.420799 8.219758 7.741346 8.550424 35 H 6.176547 4.654191 7.115992 5.837038 6.969777 36 H 7.648312 6.342961 8.704436 7.577590 8.672881 37 H 6.462771 5.534567 7.555821 6.774981 7.691131 38 H 6.955089 5.254523 7.815448 6.342936 7.548528 39 H 8.744783 6.943553 9.630490 8.022762 9.309262 40 H 11.153289 10.224979 12.388483 11.556673 12.572589 41 H 11.163469 9.422879 12.095295 10.502742 11.794529 42 H 9.274455 8.582637 10.428170 9.816524 10.673617 43 H 2.918418 4.303612 4.249162 5.302188 5.278464 44 H 9.939325 8.434805 10.709426 9.324434 10.427460 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379109 3.333620 0.000000 34 H 9.928692 2.566052 1.782873 0.000000 35 H 8.218361 3.061711 4.259116 4.695703 0.000000 36 H 9.956962 2.504802 4.744241 4.525661 1.777798 37 H 9.003734 2.489249 4.906693 4.832542 1.774855 38 H 8.728118 4.038494 2.561579 3.504907 3.445335 39 H 10.466152 4.293030 4.513015 4.671302 3.443483 40 H 13.937596 4.519609 6.127586 4.697424 6.465872 41 H 12.944985 5.777845 6.578203 6.219787 5.491005 42 H 11.981598 4.679416 3.638700 2.536018 6.706062 43 H 6.620854 5.168318 4.627729 5.194627 5.928362 44 H 11.456327 6.865327 4.777287 5.185970 7.123364 45 H 4.587777 6.827823 5.989890 6.995754 6.632331 46 H 4.602265 5.587081 4.443319 5.919005 3.813194 47 H 2.673263 8.952481 7.774447 9.061455 8.130928 48 H 2.673062 8.064304 6.677430 8.280410 6.065670 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957406 4.798000 0.000000 39 H 3.080961 4.623820 2.397950 0.000000 40 H 4.991594 6.210270 5.991035 4.955543 0.000000 41 H 4.454868 6.225480 4.733093 2.503269 4.296828 42 H 6.209556 6.993055 4.582490 5.349211 4.207068 43 H 6.843923 5.658399 6.597536 8.271190 9.357609 44 H 7.145823 8.296363 3.770859 4.608796 6.600546 45 H 7.949311 6.662418 7.477700 9.249060 11.192628 46 H 5.524786 4.943705 4.330760 5.920589 9.461810 47 H 9.685519 8.461775 8.850751 10.690527 13.297026 48 H 7.831963 7.198466 6.433476 8.000940 11.896707 41 42 43 44 45 41 H 0.000000 42 H 6.131456 0.000000 43 H 10.429483 7.500941 0.000000 44 H 5.513188 4.167609 9.336349 0.000000 45 H 11.601481 9.300122 2.270622 10.388470 0.000000 46 H 8.400350 8.003032 4.771629 7.640055 4.294486 47 H 13.148715 11.257243 4.706578 11.657808 2.462448 48 H 10.447331 10.234817 6.321886 9.311229 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984208884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 242. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000492 -0.000003247 -0.000001848 2 9 0.000000308 -0.000002390 -0.000000478 3 9 -0.000000132 0.000001265 -0.000000126 4 8 -0.000000240 0.000001386 0.000000579 5 7 -0.000000113 -0.000001158 0.000002827 6 7 0.000000087 -0.000000294 -0.000001323 7 7 -0.000000252 0.000000241 0.000003693 8 7 0.000000023 -0.000001097 0.000005037 9 7 -0.000000335 0.000002777 -0.000000072 10 6 0.000000037 -0.000000009 0.000000104 11 6 0.000000130 -0.000000403 -0.000001648 12 6 0.000000079 -0.000001416 0.000001303 13 6 -0.000000053 0.000000341 0.000000076 14 6 0.000000056 0.000001042 -0.000002817 15 6 0.000000248 -0.000000984 -0.000001689 16 6 0.000000153 -0.000000889 -0.000000289 17 6 -0.000000259 0.000001896 0.000000255 18 6 0.000000244 -0.000001120 -0.000001367 19 6 0.000000030 -0.000000595 -0.000000387 20 6 -0.000000232 0.000002231 0.000000229 21 6 -0.000000039 -0.000001958 0.000003529 22 6 0.000000418 -0.000002693 -0.000001675 23 6 -0.000000103 0.000000958 -0.000000038 24 6 0.000000115 -0.000000332 -0.000001128 25 6 -0.000000428 -0.000000055 0.000004818 26 6 0.000000171 -0.000001130 -0.000001425 27 6 -0.000000123 0.000001302 -0.000000568 28 6 0.000000087 -0.000000338 -0.000001073 29 6 -0.000000291 0.000002094 -0.000000359 30 6 -0.000000144 0.000001276 -0.000000558 31 6 -0.000000063 0.000002105 -0.000000424 32 1 0.000000285 -0.000001445 -0.000002087 33 1 0.000000058 -0.000001392 0.000001560 34 1 0.000000217 -0.000002572 0.000000844 35 1 -0.000000070 0.000002001 -0.000002393 36 1 0.000000012 0.000001481 -0.000002866 37 1 0.000000188 0.000000669 -0.000004055 38 1 -0.000000270 0.000001554 0.000001753 39 1 -0.000000347 0.000002869 0.000000514 40 1 0.000000226 -0.000001598 -0.000000561 41 1 -0.000000414 0.000003447 0.000000426 42 1 0.000000169 -0.000003125 0.000003054 43 1 0.000000525 -0.000003698 -0.000001709 44 1 -0.000000489 0.000001023 0.000005866 45 1 0.000000382 -0.000002356 -0.000001838 46 1 -0.000000186 0.000001922 -0.000000391 47 1 0.000000212 -0.000000948 -0.000001350 48 1 -0.000000371 0.000003363 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000066 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= -1.05D-11 DEPred=-1.20D-11 R= 8.70D-01 Trust test= 8.70D-01 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00094 0.00269 0.00391 0.00536 0.00605 Eigenvalues --- 0.00897 0.00931 0.01271 0.01483 0.01515 Eigenvalues --- 0.01609 0.01834 0.01959 0.02091 0.02111 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02198 Eigenvalues --- 0.02200 0.02209 0.02219 0.02238 0.02257 Eigenvalues --- 0.02272 0.02274 0.02283 0.02316 0.02495 Eigenvalues --- 0.02508 0.02658 0.02722 0.02807 0.04029 Eigenvalues --- 0.04879 0.05199 0.05305 0.05630 0.05643 Eigenvalues --- 0.05718 0.05784 0.06326 0.06722 0.07020 Eigenvalues --- 0.07805 0.08268 0.08398 0.09258 0.12501 Eigenvalues --- 0.14632 0.14900 0.15909 0.15961 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16034 0.16080 0.16131 0.16336 0.17230 Eigenvalues --- 0.17723 0.19295 0.20414 0.21517 0.22020 Eigenvalues --- 0.22502 0.22764 0.23448 0.23977 0.24110 Eigenvalues --- 0.24344 0.24461 0.24896 0.24998 0.25185 Eigenvalues --- 0.25360 0.25683 0.25981 0.26731 0.27675 Eigenvalues --- 0.28331 0.29166 0.29576 0.30794 0.31504 Eigenvalues --- 0.32858 0.33343 0.33996 0.34328 0.34522 Eigenvalues --- 0.34575 0.34587 0.34666 0.34954 0.35136 Eigenvalues --- 0.35470 0.35499 0.35507 0.35571 0.35633 Eigenvalues --- 0.35715 0.35754 0.35937 0.36119 0.36312 Eigenvalues --- 0.37090 0.39758 0.40559 0.42059 0.42563 Eigenvalues --- 0.42973 0.43398 0.44503 0.46022 0.46308 Eigenvalues --- 0.46751 0.46875 0.47357 0.47524 0.47654 Eigenvalues --- 0.48087 0.49350 0.49829 0.50525 0.52442 Eigenvalues --- 0.53097 0.53331 0.54794 0.56837 0.60757 Eigenvalues --- 0.64514 0.66079 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.78521880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.40813842D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92877 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00155 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00001 0.00001 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 0.00000 -0.00001 -0.00001 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00001 -0.00001 1.30803 D8 3.02885 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00001 0.00001 -1.02080 D11 1.05555 0.00000 0.00000 0.00001 0.00001 1.05556 D12 3.12570 0.00000 0.00000 0.00001 0.00001 3.12571 D13 1.96473 0.00000 0.00000 0.00002 0.00002 1.96475 D14 -2.24209 0.00000 0.00000 0.00002 0.00002 -2.24207 D15 -0.17194 0.00000 0.00000 0.00002 0.00002 -0.17192 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00001 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00001 -0.00001 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92122 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23035 D32 -3.00302 0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83567 D35 1.21414 0.00000 0.00000 0.00001 0.00001 1.21416 D36 1.17268 0.00000 0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78880 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83171 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00001 0.00001 1.26028 D48 -3.03995 0.00000 0.00000 0.00001 0.00001 -3.03994 D49 0.10376 0.00000 0.00000 0.00001 0.00001 0.10377 D50 1.18534 0.00000 0.00000 0.00001 0.00001 1.18535 D51 -1.95413 0.00000 0.00000 0.00001 0.00001 -1.95412 D52 -0.93339 0.00000 0.00000 0.00001 0.00001 -0.93338 D53 2.21032 0.00000 0.00000 0.00001 0.00001 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08620 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86219 -0.00000 0.00000 0.00001 0.00001 1.86219 D64 -1.28076 0.00000 0.00000 0.00001 0.00001 -1.28075 D65 -2.25826 -0.00000 0.00000 0.00001 0.00001 -2.25825 D66 0.88198 0.00000 0.00000 0.00001 0.00001 0.88199 D67 -0.17274 0.00000 0.00000 0.00001 0.00001 -0.17274 D68 2.96750 0.00000 0.00000 0.00001 0.00001 2.96751 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00001 -0.00001 -3.12612 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95472 -0.00000 0.00000 -0.00007 -0.00007 -2.95479 D90 0.18702 -0.00000 0.00000 -0.00006 -0.00006 0.18696 D91 0.19561 -0.00000 0.00000 -0.00007 -0.00007 0.19554 D92 -2.94583 0.00000 0.00000 -0.00006 -0.00006 -2.94589 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 -0.00001 -0.00001 -3.11965 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13753 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00001 0.00001 3.12372 D112 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.646532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752661 -1.558304 2.612176 2 9 0 -3.552792 -0.913469 1.744694 3 9 0 -6.942284 -0.983750 -1.480262 4 8 0 -0.784731 0.299793 -1.228698 5 7 0 -2.195069 2.003847 0.780041 6 7 0 1.567059 -1.040577 0.239569 7 7 0 -1.987671 2.740466 -0.330791 8 7 0 -3.818683 3.468489 0.764017 9 7 0 8.690401 0.793424 -1.725962 10 6 0 -1.505635 -0.182745 -0.121270 11 6 0 -0.868716 -1.542339 0.286331 12 6 0 -1.380638 0.832176 1.040495 13 6 0 -2.976783 -0.398523 -0.489475 14 6 0 -0.781418 -2.492657 -0.910509 15 6 0 0.496266 -1.355273 0.897778 16 6 0 -3.934130 -0.758522 0.456869 17 6 0 -3.422983 -0.244136 -1.802619 18 6 0 2.665670 -0.935754 1.068859 19 6 0 -5.270533 -0.961019 0.160308 20 6 0 -4.755773 -0.438695 -2.153996 21 6 0 -3.296002 2.440593 1.410803 22 6 0 2.411256 -1.178466 2.391182 23 6 0 -5.654899 -0.793785 -1.161568 24 6 0 3.970057 -0.574379 0.482549 25 6 0 -2.984937 3.607709 -0.295426 26 6 0 5.154739 -0.667822 1.224773 27 6 0 4.028585 -0.127942 -0.843769 28 6 0 6.371113 -0.314899 0.662420 29 6 0 5.240768 0.225966 -1.417036 30 6 0 6.415551 0.134398 -0.662830 31 6 0 7.675683 0.499479 -1.251981 32 1 0 -1.522909 -1.974286 1.051089 33 1 0 -0.335047 1.139767 1.120116 34 1 0 -1.708642 0.407002 1.988983 35 1 0 -0.118683 -2.072786 -1.667830 36 1 0 -1.769878 -2.649073 -1.348434 37 1 0 -0.384403 -3.458557 -0.591196 38 1 0 -1.020722 1.236760 -1.346081 39 1 0 -2.697599 0.027146 -2.560609 40 1 0 -5.980165 -1.235930 0.930351 41 1 0 -5.099550 -0.319831 -3.174281 42 1 0 -3.663187 1.988300 2.321599 43 1 0 3.089869 -1.147520 3.230593 44 1 0 -3.107212 4.364427 -1.056844 45 1 0 5.132872 -1.030613 2.246680 46 1 0 3.110571 -0.060727 -1.415591 47 1 0 7.286345 -0.390309 1.238607 48 1 0 5.283802 0.573764 -2.443051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439060 0.000000 3 F 8.734434 4.679096 0.000000 4 O 4.535241 4.239720 6.294937 0.000000 5 N 4.973404 3.359271 6.047376 2.987958 0.000000 6 N 2.561357 5.338017 8.681588 3.079499 4.869727 7 N 5.886416 4.484248 6.303907 2.865343 1.348914 8 N 7.041414 4.498219 5.883545 4.818341 2.186676 9 N 9.346539 12.839576 15.735297 9.501004 11.235597 10 C 3.803129 2.864722 5.660885 1.406749 2.463507 11 C 2.835255 3.118744 6.349890 2.386590 3.818167 12 C 3.568689 2.874269 6.370534 2.405779 1.450499 13 C 4.987392 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150235 6.368492 2.810521 5.007487 15 C 1.745314 4.160208 7.818256 2.983637 4.305907 16 C 5.220250 1.352006 3.584996 3.725572 3.280161 17 C 6.217190 3.612242 3.610599 2.754200 3.637491 18 C 2.535547 6.255119 9.940478 4.325576 5.687834 19 C 6.530487 2.337343 2.342379 4.862243 4.316593 20 C 7.369720 4.107598 2.351984 4.143757 4.596933 21 C 5.816025 3.380408 5.777522 4.225692 1.341887 22 C 1.715825 6.004835 10.124955 5.050061 5.825901 23 C 7.475456 3.588807 1.339781 4.991889 4.854587 24 C 3.981841 7.635525 11.095017 5.128405 6.689135 25 C 7.007958 4.992554 6.176239 4.080958 2.086359 26 C 4.700653 8.726498 12.399798 6.498700 7.832962 27 C 4.972040 8.049502 11.022591 4.847591 6.776073 28 C 6.075740 10.000675 13.501296 7.426996 8.875241 29 C 6.289776 9.413902 12.243127 6.028894 7.954853 30 C 6.757162 10.308349 13.429453 7.224377 8.928578 31 C 8.191118 11.707054 14.694796 8.462802 10.189405 32 H 2.790744 2.393083 6.062881 3.303599 4.043614 33 H 3.269394 3.867785 7.411267 2.534699 2.078935 34 H 3.210733 2.281274 6.431242 3.349414 2.061084 35 H 4.397998 4.978196 6.912504 2.503115 5.188679 36 H 4.820727 3.969703 5.435482 3.111376 5.134283 37 H 3.894287 4.687488 7.065474 3.832997 5.915798 38 H 5.159948 4.537373 6.325628 0.973334 2.547138 39 H 6.416826 4.489070 4.495154 2.346783 3.914055 40 H 6.947186 2.580557 2.607744 5.832021 4.984546 41 H 8.322576 5.190490 2.589625 4.773562 5.428826 42 H 5.671202 2.960619 5.834356 4.872491 2.128852 43 H 2.452290 6.810846 11.084362 6.082147 6.623209 44 H 7.964864 5.991940 6.594699 4.684518 3.127057 45 H 4.426997 8.700947 12.637314 6.990440 8.065836 46 H 4.901570 7.423946 10.095348 3.916412 6.101892 47 H 6.777900 10.863549 14.498217 8.467945 9.789764 48 H 7.115636 9.891130 12.362442 6.194901 8.268432 6 7 8 9 10 6 N 0.000000 7 N 5.220891 0.000000 8 N 7.043645 2.254157 0.000000 9 N 7.613730 10.943432 13.032005 0.000000 10 C 3.210534 2.970087 4.411964 10.367598 0.000000 11 C 2.487358 4.469375 5.834285 10.043994 1.555731 12 C 3.582960 2.427032 3.601478 10.444167 1.547703 13 C 4.646530 3.294962 4.151363 11.792915 1.531801 14 C 2.991079 5.401545 6.896686 10.058760 2.546190 15 C 1.295712 4.945139 6.473434 8.868188 2.533947 16 C 5.512699 4.080689 4.239727 12.905506 2.561904 17 C 5.450263 3.624120 4.530760 12.157980 2.550868 18 C 1.380455 6.093209 7.844559 6.862833 4.402637 19 C 6.838514 4.971855 4.700305 14.196611 3.854796 20 C 6.787461 4.592769 4.965785 13.509291 3.841990 21 C 6.094235 2.198818 1.322156 12.499053 3.526268 22 C 2.315410 6.489817 7.940654 7.763175 4.758772 23 C 7.360758 5.160394 5.024593 14.443871 4.321109 24 C 2.459833 6.866166 8.780003 5.387955 5.522787 25 C 6.527898 1.322082 1.355335 12.094634 4.072617 26 C 3.739121 8.065372 9.891596 4.831458 6.812321 27 C 2.840007 6.684778 8.780599 4.833188 5.581452 28 C 4.876920 8.954943 10.869972 3.508824 7.916742 29 C 4.224289 7.730005 9.866337 3.509617 6.881861 30 C 5.069790 8.804317 10.857790 2.596056 7.946009 31 C 6.473931 9.962481 12.041582 1.157893 9.275803 32 H 3.328404 4.935026 5.914118 10.940015 2.141108 33 H 3.024445 2.720025 4.205410 9.469891 2.158785 34 H 3.985743 3.302160 3.914782 11.049445 2.200496 35 H 2.746881 5.333684 7.092926 9.263828 2.808512 36 H 4.030404 5.489094 6.788564 11.018655 2.767405 37 H 3.216364 6.408289 7.849512 10.085589 3.494129 38 H 3.794359 2.055951 4.154722 9.728657 1.936568 39 H 5.212326 3.583042 4.914550 11.444229 2.723088 40 H 7.581288 5.774271 5.179887 15.046587 4.715562 41 H 7.524462 5.209092 5.612680 13.910418 4.717616 42 H 6.392528 3.226186 2.154344 13.054563 3.916130 43 H 3.358067 7.319926 8.667158 7.726621 5.769267 44 H 7.262477 2.101850 2.150449 12.344370 4.910918 45 H 4.091897 8.459701 10.127712 5.636046 7.099003 46 H 2.466190 5.917394 8.075928 5.653354 4.795781 47 H 5.842188 9.913231 11.765934 3.487301 8.898947 48 H 4.859704 7.875948 10.075710 3.488178 7.215221 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063053 0.000000 15 C 1.507328 2.885840 3.860300 2.489180 0.000000 16 C 3.168631 3.064516 1.393442 3.849226 4.492096 17 C 3.545888 3.662365 1.395449 3.581839 4.887462 18 C 3.670446 4.415766 5.878290 4.268988 2.216208 19 C 4.441825 4.372820 2.449470 4.862583 5.827115 20 C 4.720428 4.817823 2.436606 4.643331 6.143074 21 C 4.797906 2.528389 3.431259 6.004047 5.390092 22 C 3.914207 4.499500 6.159340 4.777178 2.434893 23 C 5.056114 5.075641 2.789309 5.167206 6.510991 24 C 4.938539 5.560543 7.016719 5.310076 3.584610 25 C 5.598198 3.473045 4.010937 6.515235 6.178487 26 C 6.158528 6.707840 8.314615 6.567146 4.720263 27 C 5.221226 5.807924 7.019539 5.360267 4.125119 28 C 7.352766 7.845278 9.418972 7.640382 5.970896 29 C 6.584387 7.088722 8.293281 6.626779 5.510806 30 C 7.534779 8.010542 9.409039 7.665450 6.300203 31 C 8.918641 9.347892 10.717409 8.977306 7.720466 32 H 1.095172 2.810086 2.640098 2.160181 2.117486 33 H 2.858966 1.092801 3.454836 4.185353 2.639268 34 H 2.721108 1.089949 2.898242 4.204143 3.026212 35 H 2.159321 4.167296 3.515738 1.090433 2.734105 36 H 2.170117 4.239998 2.694328 1.092382 3.443079 37 H 2.162523 4.697371 4.011806 1.092037 2.723311 38 H 3.226649 2.447238 2.689629 3.762385 3.748972 39 H 3.730036 3.917960 2.132777 3.569873 4.906353 40 H 5.160965 5.044287 3.425997 5.656421 6.477612 41 H 5.600922 5.737749 3.423524 5.337800 6.997640 42 H 4.941335 2.861446 3.751028 6.231379 5.523386 43 H 4.949238 5.357347 7.155709 5.826232 3.494562 44 H 6.457930 4.456084 4.798397 7.242260 7.037085 45 H 6.334342 6.881184 8.582109 6.861796 4.839738 46 H 4.574542 5.196210 6.166659 4.617030 3.723186 47 H 8.290899 8.755017 10.407600 8.609725 6.866767 48 H 7.055557 7.524402 8.543949 6.966958 6.148400 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630483 6.767231 0.000000 19 C 1.383808 2.789345 7.988079 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398755 4.189270 6.859896 4.127163 4.809265 22 C 6.646943 7.245639 1.368274 8.002123 8.518933 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906373 7.745198 1.475052 9.254287 9.116463 25 C 4.531102 4.159354 7.377919 5.128832 4.792028 26 C 9.121702 9.106148 2.508299 10.483575 10.473149 27 C 8.092845 7.513904 2.483596 9.390196 8.886969 28 C 10.316836 10.099789 3.779017 11.670369 11.478464 29 C 9.415917 8.685059 3.763031 10.695064 10.045682 30 C 10.448299 9.911567 4.266801 11.766140 11.284968 31 C 11.802139 11.137169 5.704947 13.104660 12.499396 32 H 2.764990 3.840228 4.315444 3.983075 4.804376 33 H 4.122717 4.471344 3.648933 5.449179 5.723126 34 H 2.942553 4.211793 4.667357 4.231147 5.211957 35 H 4.560622 3.778958 4.066317 5.578500 4.940569 36 H 3.393713 2.953431 5.334122 4.168981 3.801351 37 H 4.581397 4.586177 4.292233 5.538657 5.538122 38 H 3.964811 2.858730 4.913373 5.016008 4.172588 39 H 3.354320 1.083662 6.547127 3.872964 2.149052 40 H 2.153685 3.871946 8.652152 1.082645 3.412904 41 H 3.838738 2.167502 8.870301 3.399977 1.083186 42 H 3.331014 4.695812 7.083351 3.994148 5.207207 43 H 7.561841 8.280493 2.213116 8.908297 9.542031 44 H 5.405527 4.679182 8.120141 5.875525 5.195332 45 H 9.245972 9.498317 2.735571 10.610779 10.839817 46 H 7.322626 6.547576 2.671348 8.575365 7.909961 47 H 11.253700 11.133738 4.655853 12.616006 12.510984 48 H 9.754732 8.768535 4.633225 10.978479 10.094637 21 22 23 24 25 21 C 0.000000 22 C 6.828728 0.000000 23 C 4.758433 8.822294 0.000000 24 C 7.921321 2.537254 9.766833 0.000000 25 C 2.090487 7.697028 5.220349 8.152732 0.000000 26 C 9.006214 3.024561 11.070626 1.401107 9.319093 27 C 8.082701 3.766200 9.711550 1.400661 7.965254 28 C 10.079977 4.406227 12.172971 2.421726 10.190192 29 C 9.261625 4.947838 10.946265 2.421505 8.964175 30 C 10.194742 5.204324 12.116354 2.791900 10.028363 31 C 11.455837 6.618332 13.393472 4.230063 11.145623 32 H 4.771207 4.231647 4.833505 5.696986 5.925310 33 H 3.247138 3.812085 6.102911 4.677467 3.887984 34 H 2.643766 4.432723 5.190453 5.956514 4.134245 35 H 6.320121 4.865797 5.704545 4.856660 6.508988 36 H 5.987248 5.799077 4.309338 6.372104 6.460070 37 H 6.876437 4.680716 5.933335 5.332235 7.535408 38 H 3.771806 5.619513 5.062880 5.615334 3.253217 39 H 4.685608 7.216242 3.372961 7.353929 4.246651 40 H 4.577378 8.517821 2.162733 9.982238 5.825355 41 H 5.647630 9.387431 2.141042 9.782381 5.308951 42 H 1.081177 6.850701 4.882557 8.259287 3.151401 43 H 7.547553 1.079854 9.792200 2.941933 8.482234 44 H 3.134654 8.547868 5.754026 8.766371 1.080431 45 H 9.153900 2.729457 11.315841 2.161585 9.688920 46 H 7.435677 4.028635 8.799737 2.146040 7.201904 47 H 10.955808 5.071105 13.168121 3.406358 11.128191 48 H 9.589070 5.889961 11.098088 3.406361 9.065823 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790235 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806467 6.149680 8.075903 7.528617 8.390662 33 H 5.780664 4.950274 6.877363 6.193697 7.054094 34 H 6.988939 6.420781 8.219693 7.741320 8.550377 35 H 6.176574 4.654173 7.116016 5.837026 6.969785 36 H 7.648338 6.342946 8.704461 7.577580 8.672890 37 H 6.462820 5.534551 7.555868 6.774974 7.691153 38 H 6.955073 5.254544 7.815430 6.342948 7.548522 39 H 8.744788 6.943569 9.630496 8.022778 9.309274 40 H 11.153274 10.224980 12.388469 11.556674 12.572581 41 H 11.163478 9.422896 12.095306 10.502761 11.794544 42 H 9.274364 8.582622 10.428076 9.816498 10.673553 43 H 2.918410 4.303622 4.249157 5.302197 5.278468 44 H 9.939273 8.434832 10.709370 9.324451 10.427436 45 H 1.084615 3.403695 2.134331 3.874719 3.386409 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379057 3.333632 0.000000 34 H 9.928643 2.566062 1.782873 0.000000 35 H 8.218371 3.061710 4.259102 4.695700 0.000000 36 H 9.956973 2.504803 4.744237 4.525671 1.777798 37 H 9.003758 2.489248 4.906690 4.832544 1.774855 38 H 8.728109 4.038494 2.561578 3.504908 3.445329 39 H 10.466164 4.293017 4.513016 4.671308 3.443483 40 H 13.937589 4.519610 6.127585 4.697429 6.465898 41 H 12.945002 5.777832 6.578204 6.219795 5.491019 42 H 11.981528 4.679431 3.638693 2.536017 6.706077 43 H 6.620858 5.168317 4.627726 5.194597 5.928362 44 H 11.456296 6.865325 4.777289 5.185969 7.123364 45 H 4.587777 6.827839 5.989811 6.995674 6.632372 46 H 4.602265 5.587070 4.443341 5.919012 3.813147 47 H 2.673263 8.952491 7.774367 9.061377 8.130962 48 H 2.673062 8.064297 6.677423 8.280398 6.065644 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957390 4.797995 0.000000 39 H 3.080939 4.623807 2.397950 0.000000 40 H 4.991627 6.210292 5.991028 4.955543 0.000000 41 H 4.454863 6.225476 4.733089 2.503269 4.296828 42 H 6.209588 6.993071 4.582500 5.349247 4.207091 43 H 6.843924 5.658403 6.597552 8.271194 9.357587 44 H 7.145814 8.296360 3.770862 4.608806 6.600515 45 H 7.949354 6.662491 7.477676 9.249063 11.192608 46 H 5.524747 4.943654 4.330807 5.920611 9.461819 47 H 9.685555 8.461838 8.850724 10.690531 13.297006 48 H 7.831939 7.198439 6.433500 8.000960 11.896713 41 42 43 44 45 41 H 0.000000 42 H 6.131501 0.000000 43 H 10.429481 7.500893 0.000000 44 H 5.513186 4.167609 9.336354 0.000000 45 H 11.601487 9.300005 2.270598 10.388393 0.000000 46 H 8.400370 8.003055 4.771643 7.640126 4.294486 47 H 13.148724 11.257126 4.706568 11.657729 2.462447 48 H 10.447354 10.234813 6.321898 9.311273 4.958869 46 47 48 46 H 0.000000 47 H 4.958878 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2989987979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3437 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2538 2079. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000002973 -0.000001761 2 9 0.000000387 -0.000002428 -0.000000492 3 9 -0.000000125 0.000001252 -0.000000150 4 8 -0.000000111 0.000001389 0.000000552 5 7 -0.000000076 -0.000001403 0.000003059 6 7 -0.000000107 -0.000000063 -0.000001246 7 7 -0.000000716 0.000000262 0.000003847 8 7 -0.000000327 -0.000001677 0.000004558 9 7 -0.000000369 0.000002672 -0.000000080 10 6 0.000000039 0.000000123 0.000000012 11 6 0.000000286 -0.000000500 -0.000001548 12 6 0.000000134 -0.000001443 0.000001307 13 6 -0.000000090 0.000000213 0.000000261 14 6 0.000000064 0.000001054 -0.000002749 15 6 0.000000318 -0.000001160 -0.000001916 16 6 0.000000239 -0.000000781 -0.000000425 17 6 -0.000000298 0.000001921 0.000000209 18 6 0.000000401 -0.000001149 -0.000001366 19 6 -0.000000032 -0.000000635 -0.000000459 20 6 -0.000000187 0.000002256 0.000000180 21 6 0.000000191 -0.000001772 0.000003655 22 6 0.000000307 -0.000002775 -0.000001721 23 6 -0.000000148 0.000000898 0.000000128 24 6 0.000000093 -0.000000267 -0.000001128 25 6 0.000000080 0.000000650 0.000004800 26 6 0.000000152 -0.000001119 -0.000001473 27 6 -0.000000062 0.000001379 -0.000000512 28 6 0.000000142 -0.000000285 -0.000001325 29 6 -0.000000255 0.000002096 -0.000000305 30 6 -0.000000156 0.000001181 -0.000000458 31 6 -0.000000112 0.000002192 -0.000000382 32 1 0.000000253 -0.000001395 -0.000002027 33 1 0.000000103 -0.000001469 0.000001592 34 1 0.000000210 -0.000002615 0.000000848 35 1 -0.000000079 0.000001989 -0.000002405 36 1 -0.000000010 0.000001479 -0.000002898 37 1 0.000000167 0.000000637 -0.000004053 38 1 -0.000000284 0.000001534 0.000001771 39 1 -0.000000385 0.000002915 0.000000528 40 1 0.000000245 -0.000001620 -0.000000570 41 1 -0.000000417 0.000003453 0.000000423 42 1 0.000000159 -0.000003199 0.000003029 43 1 0.000000573 -0.000003735 -0.000001701 44 1 -0.000000538 0.000001065 0.000005856 45 1 0.000000375 -0.000002452 -0.000001799 46 1 -0.000000230 0.000001941 -0.000000403 47 1 0.000000192 -0.000000999 -0.000001364 48 1 -0.000000371 0.000003362 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001609 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 0.000000082 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= 5.00D-12 DEPred=-2.65D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00254 0.00362 0.00508 0.00568 Eigenvalues --- 0.00917 0.00922 0.01260 0.01478 0.01514 Eigenvalues --- 0.01611 0.01835 0.01955 0.02091 0.02111 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02197 Eigenvalues --- 0.02202 0.02209 0.02220 0.02238 0.02258 Eigenvalues --- 0.02272 0.02276 0.02284 0.02322 0.02486 Eigenvalues --- 0.02509 0.02689 0.02727 0.02811 0.04039 Eigenvalues --- 0.04878 0.05182 0.05313 0.05626 0.05642 Eigenvalues --- 0.05727 0.05790 0.06348 0.06682 0.07087 Eigenvalues --- 0.07808 0.08290 0.08398 0.09258 0.12495 Eigenvalues --- 0.14582 0.14970 0.15878 0.15963 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16025 0.16076 0.16125 0.16311 0.17226 Eigenvalues --- 0.17691 0.19542 0.20418 0.21524 0.22026 Eigenvalues --- 0.22497 0.22758 0.23440 0.23964 0.24097 Eigenvalues --- 0.24315 0.24450 0.24897 0.24997 0.25161 Eigenvalues --- 0.25365 0.25772 0.25980 0.26759 0.27701 Eigenvalues --- 0.28315 0.29229 0.29597 0.30752 0.31577 Eigenvalues --- 0.32808 0.33283 0.33977 0.34329 0.34530 Eigenvalues --- 0.34570 0.34601 0.34674 0.34951 0.35152 Eigenvalues --- 0.35470 0.35497 0.35500 0.35569 0.35632 Eigenvalues --- 0.35715 0.35756 0.35939 0.36116 0.36293 Eigenvalues --- 0.37113 0.39784 0.40596 0.42053 0.42558 Eigenvalues --- 0.43018 0.43451 0.44461 0.46025 0.46328 Eigenvalues --- 0.46755 0.46871 0.47355 0.47522 0.47660 Eigenvalues --- 0.48089 0.49303 0.49858 0.50678 0.52421 Eigenvalues --- 0.53100 0.53310 0.54785 0.56854 0.60790 Eigenvalues --- 0.64070 0.66160 1.29628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.22823694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41772978D-03 Quartic linear search produced a step of -0.52489. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00155 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 -0.00000 0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89365 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 0.00000 0.00000 0.00000 -0.81477 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 -0.00001 0.00000 -0.00000 -1.02080 D11 1.05556 -0.00000 -0.00001 0.00000 -0.00000 1.05556 D12 3.12571 -0.00000 -0.00001 0.00000 -0.00000 3.12571 D13 1.96475 -0.00000 -0.00001 0.00001 -0.00000 1.96475 D14 -2.24207 -0.00000 -0.00001 0.00001 -0.00000 -2.24207 D15 -0.17192 -0.00000 -0.00001 0.00001 -0.00000 -0.17192 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00000 0.12920 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 -0.00001 0.00000 -0.00000 -0.92122 D31 1.23035 -0.00000 -0.00001 0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 -0.00001 0.00000 -0.00000 -3.00301 D33 -2.98724 -0.00000 -0.00001 0.00000 -0.00000 -2.98725 D34 -0.83567 -0.00000 -0.00001 0.00000 -0.00000 -0.83568 D35 1.21416 -0.00000 -0.00001 0.00000 -0.00000 1.21415 D36 1.17270 0.00000 -0.00001 0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 -0.00001 0.00000 -0.00000 -2.95892 D38 -0.90909 0.00000 -0.00001 0.00000 -0.00000 -0.90909 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78880 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 -0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83171 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26028 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 -0.00000 0.00000 -0.00000 -3.03994 D49 0.10377 -0.00000 -0.00000 0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 0.00000 -0.00000 -1.95412 D52 -0.93338 0.00000 -0.00000 0.00000 -0.00000 -0.93338 D53 2.21033 0.00000 -0.00000 0.00000 -0.00000 2.21033 D54 1.10778 0.00000 -0.00000 0.00000 -0.00000 1.10778 D55 -0.99299 0.00000 -0.00000 0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 -0.00000 0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12278 -0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 -0.00000 0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 0.00000 -0.00000 -1.03746 D63 1.86219 -0.00000 -0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 0.00000 -0.00000 -1.28075 D65 -2.25825 0.00000 -0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 -0.00000 0.00000 -0.00000 0.88199 D67 -0.17274 0.00000 -0.00000 -0.00000 -0.00000 -0.17274 D68 2.96751 -0.00000 -0.00000 0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12612 -0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D89 -2.95479 0.00000 0.00003 0.00002 0.00005 -2.95474 D90 0.18696 0.00000 0.00003 0.00002 0.00005 0.18701 D91 0.19554 0.00000 0.00003 0.00002 0.00005 0.19559 D92 -2.94589 0.00000 0.00003 0.00002 0.00005 -2.94584 D93 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 0.00000 0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00001 -3.11965 D105 3.13474 0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13753 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.087556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752662 -1.558279 2.612186 2 9 0 -3.552793 -0.913470 1.744695 3 9 0 -6.942280 -0.983768 -1.480266 4 8 0 -0.784730 0.299792 -1.228695 5 7 0 -2.195076 2.003851 0.780035 6 7 0 1.567060 -1.040572 0.239574 7 7 0 -1.987672 2.740469 -0.330797 8 7 0 -3.818690 3.468491 0.763999 9 7 0 8.690404 0.793410 -1.725968 10 6 0 -1.505636 -0.182744 -0.121267 11 6 0 -0.868714 -1.542334 0.286340 12 6 0 -1.380645 0.832181 1.040495 13 6 0 -2.976783 -0.398527 -0.489474 14 6 0 -0.781415 -2.492659 -0.910495 15 6 0 0.496267 -1.355263 0.897785 16 6 0 -3.934130 -0.758526 0.456869 17 6 0 -3.422981 -0.244143 -1.802620 18 6 0 2.665671 -0.935745 1.068863 19 6 0 -5.270531 -0.961029 0.160307 20 6 0 -4.755771 -0.438707 -2.153998 21 6 0 -3.296012 2.440597 1.410789 22 6 0 2.411258 -1.178446 2.391188 23 6 0 -5.654896 -0.793798 -1.161569 24 6 0 3.970058 -0.574375 0.482550 25 6 0 -2.984937 3.607713 -0.295438 26 6 0 5.154748 -0.667872 1.224756 27 6 0 4.028579 -0.127891 -0.843753 28 6 0 6.371122 -0.314952 0.662401 29 6 0 5.240763 0.226014 -1.417021 30 6 0 6.415553 0.134394 -0.662833 31 6 0 7.675685 0.499470 -1.251985 32 1 0 -1.522906 -1.974279 1.051101 33 1 0 -0.335054 1.139773 1.120120 34 1 0 -1.708652 0.407009 1.988982 35 1 0 -0.118683 -2.072790 -1.667819 36 1 0 -1.769876 -2.649079 -1.348418 37 1 0 -0.384398 -3.458556 -0.591178 38 1 0 -1.020720 1.236759 -1.346080 39 1 0 -2.697597 0.027140 -2.560609 40 1 0 -5.980163 -1.235941 0.930350 41 1 0 -5.099547 -0.319845 -3.174283 42 1 0 -3.663203 1.988303 2.321583 43 1 0 3.089872 -1.147492 3.230597 44 1 0 -3.107208 4.364430 -1.056857 45 1 0 5.132885 -1.030705 2.246648 46 1 0 3.110560 -0.060636 -1.415561 47 1 0 7.286360 -0.390405 1.238574 48 1 0 5.283791 0.573850 -2.443023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439061 0.000000 3 F 8.734435 4.679096 0.000000 4 O 4.535236 4.239720 6.294938 0.000000 5 N 4.973399 3.359275 6.047378 2.987957 0.000000 6 N 2.561357 5.338018 8.681586 3.079497 4.869730 7 N 5.886408 4.484255 6.303917 2.865344 1.348914 8 N 7.041411 4.498227 5.883549 4.818340 2.186676 9 N 9.346538 12.839580 15.735297 9.501005 11.235608 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349890 2.386590 3.818167 12 C 3.568684 2.874269 6.370533 2.405780 1.450499 13 C 4.987392 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150230 6.368489 2.810523 5.007487 15 C 1.745315 4.160208 7.818256 2.983635 4.305907 16 C 5.220250 1.352006 3.584996 3.725572 3.280164 17 C 6.217190 3.612242 3.610599 2.754201 3.637490 18 C 2.535547 6.255121 9.940478 4.325574 5.687838 19 C 6.530488 2.337343 2.342379 4.862243 4.316596 20 C 7.369720 4.107598 2.351984 4.143758 4.596933 21 C 5.816023 3.380414 5.777521 4.225691 1.341887 22 C 1.715825 6.004837 10.124956 5.050057 5.825903 23 C 7.475457 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635528 11.095016 5.128405 6.689142 25 C 7.007952 4.992564 6.176251 4.080958 2.086359 26 C 4.700654 8.726507 12.399799 6.498707 7.832993 27 C 4.972038 8.049497 11.022588 4.847581 6.776053 28 C 6.075740 10.000684 13.501297 7.427003 8.875271 29 C 6.289774 9.413899 12.243125 6.028886 7.954838 30 C 6.757161 10.308353 13.429453 7.224378 8.928587 31 C 8.191117 11.707058 14.694796 8.462803 10.189415 32 H 2.790744 2.393080 6.062883 3.303599 4.043613 33 H 3.269383 3.867783 7.411267 2.534701 2.078935 34 H 3.210733 2.281271 6.431237 3.349414 2.061084 35 H 4.398000 4.978192 6.912498 2.503117 5.188680 36 H 4.820729 3.969695 5.435477 3.111379 5.134283 37 H 3.894290 4.687483 7.065471 3.832998 5.915798 38 H 5.159941 4.537375 6.325632 0.973334 2.547137 39 H 6.416825 4.489070 4.495154 2.346784 3.914053 40 H 6.947187 2.580556 2.607744 5.832022 4.984549 41 H 8.322577 5.190490 2.589624 4.773563 5.428825 42 H 5.671204 2.960621 5.834347 4.872489 2.128852 43 H 2.452291 6.810850 11.084364 6.082143 6.623209 44 H 7.964857 5.991951 6.594716 4.684519 3.127058 45 H 4.426998 8.700960 12.637315 6.990451 8.065885 46 H 4.901567 7.423935 10.095343 3.916390 6.101845 47 H 6.777901 10.863562 14.498219 8.467956 9.789807 48 H 7.115634 9.891123 12.362439 6.194889 8.268401 6 7 8 9 10 6 N 0.000000 7 N 5.220891 0.000000 8 N 7.043647 2.254157 0.000000 9 N 7.613730 10.943438 13.032016 0.000000 10 C 3.210534 2.970089 4.411964 10.367602 0.000000 11 C 2.487357 4.469376 5.834285 10.043995 1.555731 12 C 3.582965 2.427032 3.601478 10.444178 1.547703 13 C 4.646530 3.294968 4.151364 11.792917 1.531801 14 C 2.991078 5.401548 6.896685 10.058758 2.546190 15 C 1.295712 4.945137 6.473435 8.868188 2.533946 16 C 5.512699 4.080696 4.239732 12.905508 2.561904 17 C 5.450262 3.624125 4.530758 12.157981 2.550868 18 C 1.380455 6.093209 7.844563 6.862832 4.402638 19 C 6.838513 4.971864 4.700312 14.196613 3.854796 20 C 6.787460 4.592776 4.965785 13.509291 3.841990 21 C 6.094239 2.198818 1.322156 12.499066 3.526267 22 C 2.315410 6.489813 7.940656 7.763173 4.758772 23 C 7.360757 5.160403 5.024597 14.443871 4.321109 24 C 2.459833 6.866168 8.780010 5.387955 5.522788 25 C 6.527898 1.322082 1.355335 12.094639 4.072619 26 C 3.739117 8.065400 9.891632 4.831458 6.812329 27 C 2.840011 6.684750 8.780573 4.833188 5.581445 28 C 4.876917 8.954969 10.870006 3.508824 7.916750 29 C 4.224292 7.729982 9.866316 3.509617 6.881856 30 C 5.069790 8.804320 10.857798 2.596056 7.946011 31 C 6.473931 9.962486 12.041592 1.157893 9.275806 32 H 3.328404 4.935027 5.914118 10.940015 2.141108 33 H 3.024450 2.720025 4.205410 9.469904 2.158785 34 H 3.985751 3.302160 3.914782 11.049459 2.200495 35 H 2.746880 5.333686 7.092925 9.263827 2.808511 36 H 4.030404 5.489099 6.788564 11.018654 2.767405 37 H 3.216362 6.408291 7.849513 10.085584 3.494129 38 H 3.794356 2.055952 4.154720 9.728659 1.936568 39 H 5.212325 3.583044 4.914545 11.444229 2.723088 40 H 7.581287 5.774280 5.179896 15.046589 4.715562 41 H 7.524460 5.209098 5.612677 13.910417 4.717616 42 H 6.392534 3.226186 2.154345 13.054579 3.916128 43 H 3.358067 7.319919 8.667159 7.726616 5.769266 44 H 7.262476 2.101851 2.150449 12.344373 4.910922 45 H 4.091889 8.459746 10.127769 5.636046 7.099015 46 H 2.466199 5.917336 8.075873 5.653354 4.795765 47 H 5.842184 9.913271 11.765986 3.487301 8.898959 48 H 4.859709 7.875906 10.075668 3.488178 7.215213 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063052 0.000000 15 C 1.507327 2.885840 3.860299 2.489180 0.000000 16 C 3.168629 3.064515 1.393441 3.849222 4.492096 17 C 3.545889 3.662364 1.395449 3.581840 4.887462 18 C 3.670446 4.415772 5.878291 4.268986 2.216207 19 C 4.441824 4.372819 2.449470 4.862578 5.827115 20 C 4.720429 4.817822 2.436606 4.643330 6.143074 21 C 4.797906 2.528390 3.431258 6.004046 5.390094 22 C 3.914207 4.499502 6.159340 4.777178 2.434893 23 C 5.056114 5.075640 2.789309 5.167202 6.510991 24 C 4.938538 5.560551 7.016719 5.310074 3.584610 25 C 5.598201 3.473046 4.010944 6.515238 6.178486 26 C 6.158523 6.707866 8.314621 6.567128 4.720260 27 C 5.221230 5.807911 7.019534 5.360283 4.125121 28 C 7.352763 7.845302 9.418977 7.640366 5.970894 29 C 6.584391 7.088713 8.293277 6.626792 5.510807 30 C 7.534779 8.010551 9.409040 7.665448 6.300202 31 C 8.918641 9.347902 10.717411 8.977304 7.720465 32 H 1.095172 2.810083 2.640099 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185355 2.639267 34 H 2.721108 1.089949 2.898239 4.204142 3.026216 35 H 2.159321 4.167298 3.515735 1.090433 2.734106 36 H 2.170117 4.239997 2.694326 1.092382 3.443079 37 H 2.162523 4.697370 4.011805 1.092037 2.723311 38 H 3.226649 2.447237 2.689631 3.762387 3.748968 39 H 3.730038 3.917959 2.132777 3.569876 4.906353 40 H 5.160963 5.044287 3.425997 5.656415 6.477612 41 H 5.600923 5.737748 3.423524 5.337800 6.997640 42 H 4.941334 2.861446 3.751022 6.231376 5.523389 43 H 4.949238 5.357348 7.155710 5.826233 3.494563 44 H 6.457933 4.456085 4.798406 7.242265 7.037084 45 H 6.334332 6.881222 8.582117 6.861765 4.839731 46 H 4.574551 5.196176 6.166648 4.617066 3.723191 47 H 8.290894 8.755051 10.407608 8.609702 6.866763 48 H 7.055563 7.524383 8.543942 6.966982 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767230 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398757 4.189266 6.859903 4.127165 4.809261 22 C 6.646945 7.245639 1.368274 8.002124 8.518934 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906375 7.745197 1.475051 9.254287 9.116462 25 C 4.531112 4.159360 7.377919 5.128845 4.792036 26 C 9.121708 9.106151 2.508298 10.483579 10.473150 27 C 8.092840 7.513900 2.483595 9.390193 8.886966 28 C 10.316842 10.099792 3.779016 11.670373 11.478465 29 C 9.415914 8.685055 3.763031 10.695061 10.045679 30 C 10.448300 9.911567 4.266800 11.766141 11.284967 31 C 11.802141 11.137169 5.704947 13.104661 12.499396 32 H 2.764989 3.840231 4.315443 3.983075 4.804378 33 H 4.122716 4.471345 3.648938 5.449179 5.723127 34 H 2.942549 4.211789 4.667367 4.231142 5.211953 35 H 4.560617 3.778956 4.066316 5.578495 4.940565 36 H 3.393707 2.953433 5.334120 4.168975 3.801351 37 H 4.581393 4.586178 4.292229 5.538653 5.538122 38 H 3.964814 2.858734 4.913370 5.016011 4.172591 39 H 3.354319 1.083662 6.547126 3.872964 2.149052 40 H 2.153685 3.871946 8.652153 1.082645 3.412905 41 H 3.838737 2.167502 8.870300 3.399977 1.083186 42 H 3.331010 4.695803 7.083361 3.994143 5.207197 43 H 7.561843 8.280493 2.213115 8.908300 9.542031 44 H 5.405539 4.679191 8.120140 5.875540 5.195345 45 H 9.245980 9.498321 2.735570 10.610785 10.839818 46 H 7.322616 6.547568 2.671348 8.575357 7.909955 47 H 11.253709 11.133743 4.655852 12.616013 12.510986 48 H 9.754725 8.768529 4.633225 10.978474 10.094632 21 22 23 24 25 21 C 0.000000 22 C 6.828733 0.000000 23 C 4.758432 8.822295 0.000000 24 C 7.921330 2.537254 9.766833 0.000000 25 C 2.090488 7.697025 5.220361 8.152734 0.000000 26 C 9.006250 3.024563 11.070628 1.401107 9.319124 27 C 8.082681 3.766196 9.711547 1.400661 7.965224 28 C 10.080011 4.406228 12.172973 2.421726 10.190221 29 C 9.261610 4.947834 10.946262 2.421504 8.964149 30 C 10.194753 5.204322 12.116354 2.791899 10.028366 31 C 11.455849 6.618331 13.393473 4.230062 11.145627 32 H 4.771207 4.231647 4.833507 5.696985 5.925313 33 H 3.247139 3.812084 6.102911 4.677476 3.887983 34 H 2.643766 4.432731 5.190449 5.956526 4.134245 35 H 6.320120 4.865798 5.704540 4.856659 6.508990 36 H 5.987246 5.799077 4.309334 6.372102 6.460076 37 H 6.876437 4.680716 5.933333 5.332230 7.535411 38 H 3.771805 5.619507 5.062884 5.615333 3.253217 39 H 4.685603 7.216241 3.372961 7.353928 4.246653 40 H 4.577381 8.517823 2.162733 9.982239 5.825369 41 H 5.647625 9.387430 2.141042 9.782379 5.308958 42 H 1.081177 6.850710 4.882548 8.259300 3.151401 43 H 7.547556 1.079854 9.792201 2.941930 8.482229 44 H 3.134655 8.547863 5.754042 8.766371 1.080431 45 H 9.153956 2.729464 11.315843 2.161584 9.688971 46 H 7.435630 4.028629 8.799731 2.146040 7.201843 47 H 10.955858 5.071108 13.168125 3.406358 11.128237 48 H 9.589037 5.889956 11.098084 3.406361 9.065776 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806462 6.149684 8.075899 7.528621 8.390662 33 H 5.780696 4.950259 6.877392 6.193688 7.054105 34 H 6.988968 6.420774 8.219720 7.741317 8.550389 35 H 6.176557 4.654192 7.116002 5.837041 6.969784 36 H 7.648321 6.342962 8.704447 7.577593 8.672889 37 H 6.462791 5.534573 7.555843 6.774991 7.691148 38 H 6.955086 5.254525 7.815442 6.342933 7.548523 39 H 8.744790 6.943564 9.630498 8.022774 9.309273 40 H 11.153278 10.224977 12.388473 11.556671 12.572582 41 H 11.163477 9.422893 12.095305 10.502758 11.794543 42 H 9.274403 8.582607 10.428113 9.816487 10.673567 43 H 2.918415 4.303613 4.249159 5.302189 5.278464 44 H 9.939302 8.434798 10.709398 9.324420 10.427437 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379069 3.333628 0.000000 34 H 9.928656 2.566059 1.782873 0.000000 35 H 8.218370 3.061711 4.259106 4.695701 0.000000 36 H 9.956971 2.504803 4.744238 4.525667 1.777798 37 H 9.003753 2.489248 4.906690 4.832543 1.774855 38 H 8.728110 4.038494 2.561580 3.504908 3.445331 39 H 10.466163 4.293020 4.513018 4.671305 3.443484 40 H 13.937590 4.519609 6.127584 4.697424 6.465891 41 H 12.945001 5.777835 6.578205 6.219790 5.491016 42 H 11.981544 4.679429 3.638694 2.536017 6.706074 43 H 6.620854 5.168318 4.627722 5.194605 5.928363 44 H 11.456298 6.865328 4.777289 5.185970 7.123367 45 H 4.587777 6.827827 5.989858 6.995716 6.632342 46 H 4.602265 5.587079 4.443300 5.918987 3.813188 47 H 2.673263 8.952484 7.774408 9.061414 8.130940 48 H 2.673062 8.064303 6.677400 8.280385 6.065671 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957395 4.797996 0.000000 39 H 3.080945 4.623811 2.397952 0.000000 40 H 4.991619 6.210286 5.991031 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209581 6.993069 4.582498 5.349238 4.207087 43 H 6.843924 5.658404 6.597545 8.271193 9.357591 44 H 7.145822 8.296365 3.770863 4.608810 6.600532 45 H 7.949324 6.662442 7.477697 9.249066 11.192614 46 H 5.524780 4.943703 4.330766 5.920602 9.461812 47 H 9.685533 8.461800 8.850744 10.690534 13.297013 48 H 7.831963 7.198472 6.433474 8.000955 11.896707 41 42 43 44 45 41 H 0.000000 42 H 6.131490 0.000000 43 H 10.429481 7.500903 0.000000 44 H 5.513198 4.167609 9.336346 0.000000 45 H 11.601486 9.300064 2.270616 10.388444 0.000000 46 H 8.400366 8.003015 4.771631 7.640060 4.294486 47 H 13.148724 11.257179 4.706575 11.657774 2.462448 48 H 10.447350 10.234786 6.321888 9.311220 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988336805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-118391.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3132 2893. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000512 -0.000003192 -0.000001931 2 9 0.000000315 -0.000002442 -0.000000511 3 9 -0.000000129 0.000001243 -0.000000137 4 8 -0.000000173 0.000001430 0.000000592 5 7 -0.000000066 -0.000001115 0.000002875 6 7 0.000000045 -0.000000215 -0.000001395 7 7 -0.000000188 0.000000352 0.000003787 8 7 -0.000000197 -0.000001306 0.000004871 9 7 -0.000000287 0.000002731 -0.000000131 10 6 -0.000000045 0.000000036 0.000000050 11 6 0.000000188 -0.000000457 -0.000001631 12 6 0.000000086 -0.000001389 0.000001315 13 6 -0.000000011 0.000000335 0.000000035 14 6 0.000000069 0.000001029 -0.000002793 15 6 0.000000209 -0.000001037 -0.000001588 16 6 0.000000106 -0.000000883 -0.000000296 17 6 -0.000000233 0.000001918 0.000000298 18 6 0.000000227 -0.000001123 -0.000001371 19 6 0.000000109 -0.000000637 -0.000000304 20 6 -0.000000274 0.000002241 0.000000234 21 6 -0.000000072 -0.000001996 0.000003526 22 6 0.000000366 -0.000002721 -0.000001598 23 6 -0.000000111 0.000000961 -0.000000098 24 6 0.000000112 -0.000000301 -0.000001121 25 6 -0.000000288 0.000000052 0.000004866 26 6 0.000000291 -0.000001087 -0.000001373 27 6 -0.000000081 0.000001327 -0.000000659 28 6 0.000000122 -0.000000264 -0.000001289 29 6 -0.000000050 0.000002073 -0.000000278 30 6 -0.000000046 0.000001286 -0.000000649 31 6 -0.000000442 0.000002036 -0.000000203 32 1 0.000000288 -0.000001406 -0.000002064 33 1 0.000000064 -0.000001425 0.000001547 34 1 0.000000234 -0.000002570 0.000000859 35 1 -0.000000085 0.000001997 -0.000002388 36 1 0.000000004 0.000001487 -0.000002877 37 1 0.000000169 0.000000664 -0.000004039 38 1 -0.000000297 0.000001534 0.000001759 39 1 -0.000000367 0.000002910 0.000000522 40 1 0.000000213 -0.000001623 -0.000000577 41 1 -0.000000415 0.000003458 0.000000430 42 1 0.000000159 -0.000003146 0.000003029 43 1 0.000000535 -0.000003730 -0.000001700 44 1 -0.000000480 0.000001031 0.000005859 45 1 0.000000367 -0.000002337 -0.000001819 46 1 -0.000000211 0.000001907 -0.000000396 47 1 0.000000155 -0.000000947 -0.000001346 48 1 -0.000000398 0.000003306 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001603 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 0.000000057 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 7.28D-12 DEPred=-3.09D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00058 0.00276 0.00383 0.00513 0.00603 Eigenvalues --- 0.00909 0.00951 0.01311 0.01505 0.01528 Eigenvalues --- 0.01610 0.01834 0.01956 0.02091 0.02111 Eigenvalues --- 0.02148 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02202 0.02209 0.02220 0.02238 0.02261 Eigenvalues --- 0.02272 0.02278 0.02285 0.02322 0.02493 Eigenvalues --- 0.02512 0.02704 0.02753 0.02818 0.04041 Eigenvalues --- 0.04883 0.05184 0.05319 0.05635 0.05645 Eigenvalues --- 0.05728 0.05804 0.06504 0.06746 0.07235 Eigenvalues --- 0.07817 0.08300 0.08404 0.09263 0.12538 Eigenvalues --- 0.14615 0.15027 0.15919 0.15973 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16040 0.16089 0.16148 0.16357 0.17246 Eigenvalues --- 0.17719 0.19672 0.20453 0.21502 0.22029 Eigenvalues --- 0.22494 0.22778 0.23457 0.23985 0.24110 Eigenvalues --- 0.24389 0.24449 0.24905 0.24999 0.25199 Eigenvalues --- 0.25364 0.25764 0.25996 0.26800 0.27709 Eigenvalues --- 0.28380 0.29304 0.29620 0.30785 0.31580 Eigenvalues --- 0.32878 0.33442 0.33978 0.34339 0.34556 Eigenvalues --- 0.34575 0.34615 0.34787 0.34959 0.35171 Eigenvalues --- 0.35473 0.35501 0.35524 0.35574 0.35636 Eigenvalues --- 0.35718 0.35766 0.35951 0.36128 0.36315 Eigenvalues --- 0.37155 0.39758 0.40720 0.42052 0.42592 Eigenvalues --- 0.43069 0.43475 0.44556 0.46058 0.46393 Eigenvalues --- 0.46756 0.46940 0.47377 0.47528 0.47665 Eigenvalues --- 0.48111 0.49461 0.49907 0.50971 0.52518 Eigenvalues --- 0.53234 0.53380 0.54825 0.56859 0.60970 Eigenvalues --- 0.64335 0.66634 1.29763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.39198762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39336 0.60664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 -0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00001 -0.00001 3.02885 D9 0.01448 -0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 0.00000 -0.00001 -0.00001 -1.02081 D11 1.05556 -0.00000 0.00000 -0.00001 -0.00001 1.05555 D12 3.12571 -0.00000 0.00000 -0.00001 -0.00001 3.12570 D13 1.96475 -0.00000 0.00000 -0.00002 -0.00002 1.96473 D14 -2.24207 -0.00000 0.00000 -0.00002 -0.00002 -2.24209 D15 -0.17192 -0.00000 0.00000 -0.00002 -0.00002 -0.17194 D16 -0.02037 0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12920 -0.00000 0.00000 0.00001 0.00001 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 -0.00000 0.00001 0.00000 -0.00734 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00001 -0.00001 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00001 -0.00001 1.23033 D32 -3.00301 -0.00000 0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00001 -0.00001 -2.98726 D34 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00001 -0.00001 1.21415 D36 1.17269 -0.00000 0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 -0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 0.00000 -0.00001 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00001 -0.00001 0.10376 D50 1.18535 -0.00000 0.00000 -0.00001 -0.00001 1.18534 D51 -1.95412 -0.00000 0.00000 -0.00001 -0.00001 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00001 -0.00001 2.21032 D54 1.10778 0.00000 0.00000 -0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 0.00000 -0.99299 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02958 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 -0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12612 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 -0.00000 0.00000 -0.00000 0.00705 D89 -2.95474 -0.00000 -0.00003 0.00001 -0.00002 -2.95476 D90 0.18701 -0.00000 -0.00003 0.00000 -0.00003 0.18698 D91 0.19559 -0.00000 -0.00003 0.00000 -0.00003 0.19557 D92 -2.94584 -0.00000 -0.00003 0.00000 -0.00003 -2.94587 D93 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.263012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558267 2.612191 2 9 0 -3.552799 -0.913490 1.744687 3 9 0 -6.942269 -0.983771 -1.480292 4 8 0 -0.784725 0.299809 -1.228678 5 7 0 -2.195089 2.003851 0.780052 6 7 0 1.567062 -1.040562 0.239577 7 7 0 -1.987674 2.740481 -0.330770 8 7 0 -3.818721 3.468473 0.763998 9 7 0 8.690409 0.793374 -1.725993 10 6 0 -1.505635 -0.182735 -0.121257 11 6 0 -0.868711 -1.542326 0.286348 12 6 0 -1.380656 0.832183 1.040512 13 6 0 -2.976780 -0.398522 -0.489474 14 6 0 -0.781413 -2.492649 -0.910488 15 6 0 0.496271 -1.355253 0.897791 16 6 0 -3.934130 -0.758535 0.456861 17 6 0 -3.422972 -0.244127 -1.802620 18 6 0 2.665675 -0.935737 1.068864 19 6 0 -5.270529 -0.961041 0.160289 20 6 0 -4.755759 -0.438693 -2.154007 21 6 0 -3.296043 2.440579 1.410790 22 6 0 2.411265 -1.178438 2.391189 23 6 0 -5.654888 -0.793798 -1.161587 24 6 0 3.970062 -0.574373 0.482547 25 6 0 -2.984948 3.607715 -0.295421 26 6 0 5.154750 -0.667845 1.224759 27 6 0 4.028586 -0.127922 -0.843767 28 6 0 6.371125 -0.314935 0.662398 29 6 0 5.240769 0.225973 -1.417041 30 6 0 6.415557 0.134378 -0.662847 31 6 0 7.675690 0.499443 -1.252005 32 1 0 -1.522902 -1.974272 1.051109 33 1 0 -0.335066 1.139778 1.120146 34 1 0 -1.708668 0.407005 1.988995 35 1 0 -0.118682 -2.072779 -1.667813 36 1 0 -1.769874 -2.649070 -1.348410 37 1 0 -0.384394 -3.458546 -0.591172 38 1 0 -1.020716 1.236776 -1.346058 39 1 0 -2.697586 0.027169 -2.560603 40 1 0 -5.980164 -1.235964 0.930325 41 1 0 -5.099530 -0.319822 -3.174293 42 1 0 -3.663245 1.988273 2.321573 43 1 0 3.089880 -1.147488 3.230598 44 1 0 -3.107214 4.364438 -1.056835 45 1 0 5.132887 -1.030651 2.246661 46 1 0 3.110568 -0.060686 -1.415579 47 1 0 7.286361 -0.390368 1.238576 48 1 0 5.283799 0.573783 -2.443052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734445 4.679096 0.000000 4 O 4.535228 4.239720 6.294938 0.000000 5 N 4.973399 3.359282 6.047377 2.987957 0.000000 6 N 2.561357 5.338022 8.681584 3.079491 4.869738 7 N 5.886402 4.484266 6.303925 2.865346 1.348914 8 N 7.041415 4.498228 5.883525 4.818332 2.186676 9 N 9.346539 12.839593 15.735287 9.501005 11.235639 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118736 6.349890 2.386590 3.818166 12 C 3.568683 2.874273 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150215 6.368480 2.810529 5.007487 15 C 1.745314 4.160211 7.818258 2.983629 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637485 18 C 2.535547 6.255131 9.940478 4.325567 5.687849 19 C 6.530498 2.337343 2.342379 4.862243 4.316599 20 C 7.369726 4.107598 2.351984 4.143758 4.596929 21 C 5.816029 3.380413 5.777500 4.225684 1.341887 22 C 1.715825 6.004850 10.124963 5.050049 5.825910 23 C 7.475466 3.588807 1.339781 4.991890 4.854587 24 C 3.981841 7.635538 11.095014 5.128400 6.689159 25 C 7.007949 4.992573 6.176249 4.080955 2.086360 26 C 4.700654 8.726516 12.399798 6.498697 7.832998 27 C 4.972039 8.049510 11.022582 4.847584 6.776088 28 C 6.075741 10.000694 13.501294 7.426995 8.875282 29 C 6.289775 9.413912 12.243117 6.028889 7.954876 30 C 6.757162 10.308365 13.429446 7.224375 8.928613 31 C 8.191118 11.707071 14.694787 8.462801 10.189444 32 H 2.790744 2.393072 6.062890 3.303600 4.043609 33 H 3.269375 3.867785 7.411267 2.534702 2.078935 34 H 3.210739 2.281274 6.431236 3.349415 2.061084 35 H 4.398000 4.978180 6.912485 2.503123 5.188683 36 H 4.820729 3.969674 5.435466 3.111389 5.134281 37 H 3.894291 4.687466 7.065464 3.833003 5.915798 38 H 5.159932 4.537378 6.325634 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914046 40 H 6.947199 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589625 4.773563 5.428820 42 H 5.671216 2.960612 5.834315 4.872481 2.128852 43 H 2.452290 6.810865 11.084373 6.082135 6.623218 44 H 7.964852 5.991960 6.594718 4.684516 3.127058 45 H 4.426998 8.700968 12.637317 6.990438 8.065877 46 H 4.901568 7.423949 10.095336 3.916400 6.101893 47 H 6.777901 10.863572 14.498217 8.467945 9.789812 48 H 7.115635 9.891137 12.362428 6.194896 8.268449 6 7 8 9 10 6 N 0.000000 7 N 5.220894 0.000000 8 N 7.043654 2.254157 0.000000 9 N 7.613729 10.943461 13.032058 0.000000 10 C 3.210535 2.970092 4.411956 10.367608 0.000000 11 C 2.487357 4.469378 5.834278 10.043993 1.555731 12 C 3.582975 2.427032 3.601478 10.444204 1.547703 13 C 4.646529 3.294974 4.151350 11.792917 1.531801 14 C 2.991077 5.401554 6.896674 10.058748 2.546190 15 C 1.295712 4.945137 6.473436 8.868187 2.533946 16 C 5.512701 4.080707 4.239723 12.905513 2.561904 17 C 5.450258 3.624128 4.530733 12.157972 2.550868 18 C 1.380455 6.093210 7.844578 6.862832 4.402639 19 C 6.838513 4.971875 4.700298 14.196613 3.854796 20 C 6.787456 4.592781 4.965756 13.509279 3.841990 21 C 6.094249 2.198818 1.322156 12.499109 3.526260 22 C 2.315410 6.489811 7.940671 7.763175 4.758773 23 C 7.360755 5.160412 5.024574 14.443864 4.321109 24 C 2.459833 6.866175 8.780032 5.387955 5.522791 25 C 6.527902 1.322082 1.355335 12.094669 4.072617 26 C 3.739119 8.065394 9.891643 4.831457 6.812329 27 C 2.840008 6.684780 8.780614 4.833188 5.581454 28 C 4.876918 8.954968 10.870025 3.508823 7.916751 29 C 4.224289 7.730014 9.866361 3.509617 6.881865 30 C 5.069789 8.804337 10.857833 2.596056 7.946016 31 C 6.473930 9.962506 12.041631 1.157893 9.275812 32 H 3.328404 4.935027 5.914109 10.940013 2.141108 33 H 3.024463 2.720022 4.205414 9.469937 2.158785 34 H 3.985765 3.302160 3.914783 11.049490 2.200495 35 H 2.746878 5.333694 7.092917 9.263817 2.808512 36 H 4.030402 5.489106 6.788547 11.018644 2.767406 37 H 3.216360 6.408296 7.849502 10.085569 3.494129 38 H 3.794352 2.055954 4.154713 9.728664 1.936568 39 H 5.212320 3.583043 4.914518 11.444216 2.723089 40 H 7.581288 5.774292 5.179887 15.046593 4.715562 41 H 7.524455 5.209101 5.612646 13.910399 4.717616 42 H 6.392547 3.226186 2.154345 13.054629 3.916117 43 H 3.358067 7.319918 8.667178 7.726620 5.769267 44 H 7.262476 2.101851 2.150449 12.344398 4.910921 45 H 4.091893 8.459726 10.127768 5.636046 7.099012 46 H 2.466193 5.917382 8.075924 5.653354 4.795779 47 H 5.842185 9.913262 11.765998 3.487301 8.898958 48 H 4.859706 7.875952 10.075726 3.488178 7.215225 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849210 4.492098 17 C 3.545892 3.662362 1.395449 3.581841 4.887462 18 C 3.670446 4.415783 5.878292 4.268984 2.216208 19 C 4.441822 4.372820 2.449471 4.862566 5.827117 20 C 4.720432 4.817821 2.436607 4.643329 6.143075 21 C 4.797900 2.528389 3.431243 6.004035 5.390098 22 C 3.914207 4.499510 6.159343 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167195 6.510992 24 C 4.938538 5.560567 7.016720 5.310070 3.584610 25 C 5.598199 3.473046 4.010942 6.515237 6.178486 26 C 6.158524 6.707873 8.314620 6.567132 4.720262 27 C 5.221227 5.807943 7.019537 5.360268 4.125120 28 C 7.352763 7.845314 9.418976 7.640367 5.970894 29 C 6.584388 7.088746 8.293279 6.626778 5.510806 30 C 7.534778 8.010575 9.409040 7.665441 6.300202 31 C 8.918640 9.347927 10.717411 8.977295 7.720465 32 H 1.095172 2.810077 2.640103 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185358 2.639269 34 H 2.721107 1.089949 2.898238 4.204140 3.026224 35 H 2.159321 4.167302 3.515728 1.090433 2.734105 36 H 2.170118 4.239995 2.694320 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723311 38 H 3.226648 2.447237 2.689632 3.762393 3.748963 39 H 3.730043 3.917956 2.132777 3.569885 4.906352 40 H 5.160960 5.044289 3.425997 5.656400 6.477615 41 H 5.600926 5.737745 3.423524 5.337801 6.997640 42 H 4.941324 2.861446 3.751001 6.231359 5.523395 43 H 4.949238 5.357357 7.155714 5.826231 3.494562 44 H 6.457932 4.456084 4.798405 7.242265 7.037082 45 H 6.334337 6.881220 8.582116 6.861776 4.839734 46 H 4.574546 5.196218 6.166652 4.617042 3.723188 47 H 8.290895 8.755058 10.407606 8.609706 6.866765 48 H 7.055559 7.524423 8.543945 6.966961 6.148401 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767228 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106271 2.427716 0.000000 21 C 3.398745 4.189243 6.859921 4.127150 4.809237 22 C 6.646953 7.245639 1.368274 8.002133 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745192 1.475051 9.254290 9.116457 25 C 4.531116 4.159350 7.377925 5.128847 4.792027 26 C 9.121713 9.106145 2.508299 10.483583 10.473145 27 C 8.092846 7.513895 2.483595 9.390195 8.886958 28 C 10.316846 10.099785 3.779016 11.670376 11.478458 29 C 9.415920 8.685049 3.763031 10.695062 10.045669 30 C 10.448305 9.911559 4.266800 11.766143 11.284958 31 C 11.802146 11.137161 5.704947 13.104662 12.499385 32 H 2.764990 3.840239 4.315443 3.983078 4.804387 33 H 4.122718 4.471343 3.648951 5.449179 5.723126 34 H 2.942550 4.211787 4.667385 4.231142 5.211950 35 H 4.560606 3.778952 4.066314 5.578481 4.940558 36 H 3.393690 2.953437 5.334119 4.168957 3.801350 37 H 4.581382 4.586181 4.292227 5.538641 5.538122 38 H 3.964816 2.858733 4.913364 5.016014 4.172592 39 H 3.354320 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652160 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330989 4.695776 7.083385 3.994116 5.207165 43 H 7.561853 8.280494 2.213116 8.908311 9.542034 44 H 5.405545 4.679184 8.120141 5.875546 5.195339 45 H 9.245985 9.498316 2.735571 10.610790 10.839816 46 H 7.322622 6.547563 2.671348 8.575359 7.909947 47 H 11.253712 11.133735 4.655852 12.616016 12.510979 48 H 9.754731 8.768522 4.633225 10.978474 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.828750 0.000000 23 C 4.758411 8.822301 0.000000 24 C 7.921355 2.537254 9.766831 0.000000 25 C 2.090488 7.697029 5.220358 8.152746 0.000000 26 C 9.006265 3.024563 11.070627 1.401107 9.319123 27 C 8.082723 3.766199 9.711543 1.400661 7.965257 28 C 10.080034 4.406228 12.172971 2.421726 10.190226 29 C 9.261655 4.947836 10.946256 2.421504 8.964186 30 C 10.194789 5.204323 12.116349 2.791899 10.028389 31 C 11.455889 6.618332 13.393466 4.230062 11.145654 32 H 4.771196 4.231646 4.833513 5.696984 5.925309 33 H 3.247143 3.812088 6.102911 4.677497 3.887983 34 H 2.643767 4.432746 5.190447 5.956548 4.134246 35 H 6.320113 4.865796 5.704528 4.856655 6.508990 36 H 5.987229 5.799076 4.309323 6.372099 6.460073 37 H 6.876426 4.680714 5.933326 5.332225 7.535409 38 H 3.771799 5.619499 5.062885 5.615330 3.253213 39 H 4.685580 7.216238 3.372961 7.353920 4.246638 40 H 4.577371 8.517835 2.162733 9.982245 5.825375 41 H 5.647599 9.387431 2.141042 9.782371 5.308946 42 H 1.081177 6.850735 4.882517 8.259331 3.151401 43 H 7.547579 1.079854 9.792209 2.941932 8.482235 44 H 3.134655 8.547862 5.754043 8.766378 1.080431 45 H 9.153960 2.729461 11.315845 2.161585 9.688956 46 H 7.435681 4.028632 8.799726 2.146040 7.201891 47 H 10.955874 5.071108 13.168123 3.406358 11.128234 48 H 9.589093 5.889959 11.098076 3.406361 9.065828 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806463 6.149681 8.075899 7.528618 8.390660 33 H 5.780703 4.950301 6.877407 6.193730 7.054135 34 H 6.988982 6.420807 8.219739 7.741352 8.550417 35 H 6.176560 4.654176 7.116002 5.837025 6.969776 36 H 7.648325 6.342948 8.704447 7.577579 8.672881 37 H 6.462797 5.534551 7.555843 6.774969 7.691137 38 H 6.955075 5.254536 7.815434 6.342945 7.548525 39 H 8.744780 6.943555 9.630487 8.022763 9.309262 40 H 11.153285 10.224981 12.388479 11.556674 12.572587 41 H 11.163469 9.422880 12.095294 10.502743 11.794528 42 H 9.274427 8.582652 10.428144 9.816537 10.673610 43 H 2.918413 4.303618 4.249160 5.302194 5.278467 44 H 9.939295 8.434828 10.709397 9.324454 10.427454 45 H 1.084615 3.403695 2.134331 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379101 3.333620 0.000000 34 H 9.928686 2.566051 1.782873 0.000000 35 H 8.218360 3.061711 4.259115 4.695703 0.000000 36 H 9.956962 2.504803 4.744240 4.525661 1.777798 37 H 9.003740 2.489248 4.906692 4.832540 1.774855 38 H 8.728114 4.038493 2.561579 3.504907 3.445337 39 H 10.466151 4.293030 4.513015 4.671303 3.443487 40 H 13.937595 4.519610 6.127586 4.697425 6.465876 41 H 12.944984 5.777845 6.578203 6.219788 5.491010 42 H 11.981590 4.679413 3.638701 2.536018 6.706063 43 H 6.620858 5.168317 4.627727 5.194622 5.928361 44 H 11.456320 6.865326 4.777288 5.185970 7.123369 45 H 4.587777 6.827832 5.989850 6.995722 6.632353 46 H 4.602265 5.587074 4.443355 5.919028 3.813160 47 H 2.673263 8.952486 7.774414 9.061428 8.130944 48 H 2.673062 8.064298 6.677452 8.280425 6.065648 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957404 4.798001 0.000000 39 H 3.080960 4.623821 2.397949 0.000000 40 H 4.991597 6.210271 5.991034 4.955543 0.000000 41 H 4.454868 6.225481 4.733092 2.503269 4.296828 42 H 6.209556 6.993053 4.582491 5.349212 4.207065 43 H 6.843923 5.658401 6.597537 8.271190 9.357606 44 H 7.145823 8.296365 3.770860 4.608797 6.600542 45 H 7.949335 6.662459 7.477679 9.249058 11.192622 46 H 5.524758 4.943669 4.330791 5.920595 9.461815 47 H 9.685537 8.461807 8.850732 10.690523 13.297019 48 H 7.831942 7.198441 6.433495 8.000944 11.896710 41 42 43 44 45 41 H 0.000000 42 H 6.131457 0.000000 43 H 10.429482 7.500935 0.000000 44 H 5.513188 4.167609 9.336348 0.000000 45 H 11.601481 9.300078 2.270607 10.388422 0.000000 46 H 8.400353 8.003066 4.771638 7.640106 4.294486 47 H 13.148714 11.257205 4.706573 11.657765 2.462447 48 H 10.447332 10.234843 6.321895 9.311270 4.958869 46 47 48 46 H 0.000000 47 H 4.958878 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986834441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3155 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2811 2585. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003349 -0.000001813 2 9 0.000000277 -0.000002401 -0.000000443 3 9 -0.000000128 0.000001244 -0.000000147 4 8 -0.000000276 0.000001387 0.000000613 5 7 -0.000000148 -0.000001109 0.000002700 6 7 0.000000074 -0.000000481 -0.000001314 7 7 -0.000000021 0.000000387 0.000003793 8 7 0.000000065 -0.000001023 0.000005186 9 7 -0.000000285 0.000002766 -0.000000106 10 6 0.000000043 -0.000000036 0.000000098 11 6 0.000000119 -0.000000439 -0.000001667 12 6 0.000000093 -0.000001357 0.000001296 13 6 -0.000000078 0.000000371 0.000000107 14 6 0.000000036 0.000001067 -0.000002787 15 6 0.000000281 -0.000000820 -0.000001748 16 6 0.000000212 -0.000000900 -0.000000294 17 6 -0.000000297 0.000001923 0.000000221 18 6 0.000000266 -0.000001110 -0.000001364 19 6 -0.000000004 -0.000000623 -0.000000423 20 6 -0.000000217 0.000002255 0.000000223 21 6 -0.000000134 -0.000002020 0.000003489 22 6 0.000000422 -0.000002625 -0.000001645 23 6 -0.000000090 0.000000964 -0.000000012 24 6 0.000000093 -0.000000333 -0.000001113 25 6 -0.000000503 -0.000000298 0.000004694 26 6 0.000000182 -0.000001147 -0.000001394 27 6 -0.000000132 0.000001338 -0.000000612 28 6 0.000000118 -0.000000355 -0.000001160 29 6 -0.000000245 0.000002114 -0.000000311 30 6 -0.000000051 0.000001283 -0.000000587 31 6 -0.000000241 0.000002069 -0.000000342 32 1 0.000000272 -0.000001462 -0.000002114 33 1 0.000000001 -0.000001354 0.000001557 34 1 0.000000200 -0.000002587 0.000000868 35 1 -0.000000058 0.000002012 -0.000002408 36 1 0.000000028 0.000001480 -0.000002848 37 1 0.000000200 0.000000686 -0.000004066 38 1 -0.000000241 0.000001570 0.000001743 39 1 -0.000000347 0.000002871 0.000000518 40 1 0.000000239 -0.000001616 -0.000000542 41 1 -0.000000410 0.000003454 0.000000441 42 1 0.000000133 -0.000003139 0.000003042 43 1 0.000000533 -0.000003671 -0.000001713 44 1 -0.000000489 0.000001032 0.000005879 45 1 0.000000382 -0.000002365 -0.000001862 46 1 -0.000000186 0.000001951 -0.000000373 47 1 0.000000207 -0.000000976 -0.000001350 48 1 -0.000000387 0.000003374 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005879 RMS 0.000001606 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 0.000000044 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= -2.96D-11 DEPred=-3.26D-11 R= 9.06D-01 Trust test= 9.06D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00266 0.00366 0.00511 0.00570 Eigenvalues --- 0.00920 0.00931 0.01281 0.01480 0.01514 Eigenvalues --- 0.01619 0.01833 0.01952 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02197 Eigenvalues --- 0.02202 0.02209 0.02220 0.02238 0.02261 Eigenvalues --- 0.02272 0.02279 0.02286 0.02315 0.02490 Eigenvalues --- 0.02508 0.02641 0.02734 0.02799 0.04035 Eigenvalues --- 0.04875 0.05175 0.05319 0.05627 0.05644 Eigenvalues --- 0.05722 0.05784 0.06361 0.06713 0.07090 Eigenvalues --- 0.07816 0.08278 0.08390 0.09264 0.12529 Eigenvalues --- 0.14606 0.14798 0.15892 0.15971 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16036 0.16082 0.16143 0.16313 0.17233 Eigenvalues --- 0.17695 0.19403 0.20412 0.21545 0.22026 Eigenvalues --- 0.22504 0.22777 0.23441 0.23952 0.24092 Eigenvalues --- 0.24339 0.24438 0.24896 0.24997 0.25147 Eigenvalues --- 0.25365 0.25723 0.25993 0.26767 0.27732 Eigenvalues --- 0.28269 0.29272 0.29618 0.30816 0.31554 Eigenvalues --- 0.32857 0.33212 0.34016 0.34344 0.34539 Eigenvalues --- 0.34571 0.34601 0.34749 0.34959 0.35149 Eigenvalues --- 0.35472 0.35501 0.35514 0.35565 0.35628 Eigenvalues --- 0.35714 0.35771 0.35949 0.36118 0.36294 Eigenvalues --- 0.37116 0.39749 0.40595 0.42058 0.42578 Eigenvalues --- 0.42999 0.43420 0.44495 0.46056 0.46267 Eigenvalues --- 0.46751 0.46889 0.47400 0.47526 0.47660 Eigenvalues --- 0.48097 0.49054 0.49913 0.50635 0.52426 Eigenvalues --- 0.53107 0.53355 0.54769 0.56853 0.60831 Eigenvalues --- 0.64241 0.66183 1.29694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.44258141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70871 0.29129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 -0.00000 2.16008 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00001 0.00001 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 -0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02885 -0.00000 0.00000 -0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96473 0.00000 0.00001 0.00000 0.00001 1.96474 D14 -2.24209 0.00000 0.00001 0.00000 0.00001 -2.24208 D15 -0.17194 0.00000 0.00001 0.00000 0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00001 -3.01886 D19 0.12921 0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00001 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 0.00000 0.00001 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00001 -0.00735 D29 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 0.00000 -0.92123 D31 1.23033 0.00000 0.00000 -0.00000 0.00000 1.23033 D32 -3.00302 0.00000 0.00000 -0.00000 0.00000 -3.00302 D33 -2.98726 0.00000 0.00000 -0.00000 0.00000 -2.98725 D34 -0.83569 -0.00000 0.00000 -0.00000 0.00000 -0.83569 D35 1.21415 0.00000 0.00000 -0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00000 0.00000 0.00000 0.10376 D50 1.18534 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21032 -0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 -0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 -0.00000 0.00000 -0.00001 -0.00000 0.88198 D67 -0.17274 0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00001 -0.00000 2.96750 D69 0.00807 0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12612 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95476 0.00000 0.00001 -0.00000 0.00001 -2.95476 D90 0.18698 0.00000 0.00001 -0.00000 0.00001 0.18699 D91 0.19557 0.00000 0.00001 -0.00000 0.00001 0.19557 D92 -2.94587 0.00000 0.00001 0.00000 0.00001 -2.94586 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 -0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 -0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.717352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558267 2.612190 2 9 0 -3.552800 -0.913487 1.744688 3 9 0 -6.942270 -0.983775 -1.480292 4 8 0 -0.784726 0.299808 -1.228679 5 7 0 -2.195090 2.003852 0.780051 6 7 0 1.567063 -1.040567 0.239577 7 7 0 -1.987677 2.740479 -0.330773 8 7 0 -3.818715 3.468480 0.764004 9 7 0 8.690409 0.793376 -1.725990 10 6 0 -1.505636 -0.182735 -0.121258 11 6 0 -0.868712 -1.542326 0.286347 12 6 0 -1.380657 0.832184 1.040511 13 6 0 -2.976780 -0.398523 -0.489474 14 6 0 -0.781413 -2.492648 -0.910490 15 6 0 0.496271 -1.355253 0.897790 16 6 0 -3.934131 -0.758535 0.456861 17 6 0 -3.422972 -0.244130 -1.802621 18 6 0 2.665675 -0.935738 1.068864 19 6 0 -5.270530 -0.961041 0.160290 20 6 0 -4.755759 -0.438697 -2.154007 21 6 0 -3.296039 2.440585 1.410794 22 6 0 2.411264 -1.178435 2.391190 23 6 0 -5.654888 -0.793801 -1.161587 24 6 0 3.970062 -0.574375 0.482547 25 6 0 -2.984950 3.607714 -0.295422 26 6 0 5.154751 -0.667851 1.224758 27 6 0 4.028586 -0.127919 -0.843765 28 6 0 6.371125 -0.314940 0.662398 29 6 0 5.240769 0.225978 -1.417038 30 6 0 6.415558 0.134377 -0.662845 31 6 0 7.675690 0.499444 -1.252003 32 1 0 -1.522902 -1.974273 1.051107 33 1 0 -0.335067 1.139779 1.120144 34 1 0 -1.708669 0.407006 1.988994 35 1 0 -0.118683 -2.072777 -1.667815 36 1 0 -1.769874 -2.649071 -1.348411 37 1 0 -0.384392 -3.458545 -0.591175 38 1 0 -1.020718 1.236775 -1.346060 39 1 0 -2.697586 0.027163 -2.560604 40 1 0 -5.980165 -1.235963 0.930326 41 1 0 -5.099530 -0.319829 -3.174294 42 1 0 -3.663237 1.988282 2.321580 43 1 0 3.089879 -1.147480 3.230599 44 1 0 -3.107217 4.364436 -1.056837 45 1 0 5.132887 -1.030661 2.246658 46 1 0 3.110567 -0.060679 -1.415576 47 1 0 7.286361 -0.390376 1.238575 48 1 0 5.283799 0.573791 -2.443048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439072 0.000000 3 F 8.734444 4.679096 0.000000 4 O 4.535229 4.239721 6.294938 0.000000 5 N 4.973400 3.359281 6.047378 2.987957 0.000000 6 N 2.561357 5.338025 8.681585 3.079495 4.869742 7 N 5.886403 4.484263 6.303924 2.865345 1.348914 8 N 7.041415 4.498231 5.883539 4.818335 2.186676 9 N 9.346539 12.839594 15.735288 9.501006 11.235639 10 C 3.803125 2.864722 5.660886 1.406748 2.463507 11 C 2.835256 3.118739 6.349890 2.386590 3.818167 12 C 3.568684 2.874272 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129086 2.416442 2.827390 14 C 3.954206 4.150218 6.368480 2.810528 5.007487 15 C 1.745315 4.160213 7.818258 2.983630 4.305911 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217192 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255132 9.940479 4.325569 5.687851 19 C 6.530498 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816029 3.380416 5.777510 4.225687 1.341887 22 C 1.715825 6.004850 10.124962 5.050049 5.825908 23 C 7.475465 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635539 11.095014 5.128402 6.689160 25 C 7.007950 4.992571 6.176251 4.080956 2.086359 26 C 4.700654 8.726518 12.399799 6.498700 7.833002 27 C 4.972038 8.049511 11.022583 4.847585 6.776088 28 C 6.075740 10.000696 13.501294 7.426998 8.875285 29 C 6.289775 9.413913 12.243118 6.028890 7.954875 30 C 6.757162 10.308366 13.429447 7.224377 8.928614 31 C 8.191118 11.707072 14.694788 8.462803 10.189445 32 H 2.790745 2.393075 6.062888 3.303600 4.043610 33 H 3.269377 3.867785 7.411267 2.534702 2.078935 34 H 3.210740 2.281273 6.431236 3.349415 2.061084 35 H 4.398001 4.978182 6.912483 2.503121 5.188681 36 H 4.820729 3.969678 5.435465 3.111389 5.134281 37 H 3.894292 4.687472 7.065464 3.833001 5.915798 38 H 5.159933 4.537377 6.325633 0.973334 2.547136 39 H 6.416825 4.489070 4.495154 2.346784 3.914048 40 H 6.947199 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671215 2.960619 5.834331 4.872485 2.128852 43 H 2.452291 6.810864 11.084372 6.082134 6.623215 44 H 7.964853 5.991958 6.594718 4.684517 3.127058 45 H 4.426998 8.700970 12.637317 6.990441 8.065882 46 H 4.901568 7.423949 10.095337 3.916400 6.101890 47 H 6.777901 10.863573 14.498217 8.467948 9.789816 48 H 7.115635 9.891138 12.362429 6.194897 8.268447 6 7 8 9 10 6 N 0.000000 7 N 5.220898 0.000000 8 N 7.043659 2.254157 0.000000 9 N 7.613729 10.943462 13.032055 0.000000 10 C 3.210538 2.970091 4.411961 10.367609 0.000000 11 C 2.487357 4.469378 5.834282 10.043993 1.555731 12 C 3.582979 2.427032 3.601478 10.444204 1.547703 13 C 4.646530 3.294972 4.151358 11.792918 1.531801 14 C 2.991075 5.401552 6.896679 10.058748 2.546190 15 C 1.295712 4.945138 6.473438 8.868187 2.533947 16 C 5.512702 4.080704 4.239730 12.905514 2.561904 17 C 5.450259 3.624128 4.530745 12.157973 2.550868 18 C 1.380455 6.093213 7.844578 6.862832 4.402640 19 C 6.838515 4.971873 4.700308 14.196614 3.854796 20 C 6.787456 4.592780 4.965771 13.509280 3.841990 21 C 6.094253 2.198818 1.322156 12.499106 3.526263 22 C 2.315410 6.489811 7.940666 7.763175 4.758772 23 C 7.360756 5.160410 5.024587 14.443866 4.321109 24 C 2.459833 6.866178 8.780031 5.387955 5.522792 25 C 6.527906 1.322082 1.355335 12.094670 4.072617 26 C 3.739118 8.065399 9.891644 4.831457 6.812330 27 C 2.840009 6.684780 8.780611 4.833188 5.581454 28 C 4.876918 8.954973 10.870025 3.508823 7.916752 29 C 4.224290 7.730014 9.866358 3.509617 6.881866 30 C 5.069789 8.804339 10.857830 2.596056 7.946017 31 C 6.473930 9.962508 12.041628 1.157893 9.275813 32 H 3.328404 4.935027 5.914114 10.940013 2.141108 33 H 3.024468 2.720022 4.205411 9.469937 2.158786 34 H 3.985768 3.302160 3.914782 11.049490 2.200495 35 H 2.746878 5.333690 7.092919 9.263818 2.808511 36 H 4.030401 5.489105 6.788554 11.018645 2.767406 37 H 3.216355 6.408294 7.849507 10.085567 3.494129 38 H 3.794357 2.055953 4.154716 9.728667 1.936569 39 H 5.212320 3.583043 4.914530 11.444217 2.723089 40 H 7.581290 5.774290 5.179895 15.046594 4.715562 41 H 7.524456 5.209100 5.612661 13.910400 4.717616 42 H 6.392550 3.226186 2.154345 13.054624 3.916122 43 H 3.358067 7.319916 8.667171 7.726619 5.769266 44 H 7.262481 2.101851 2.150449 12.344400 4.910921 45 H 4.091892 8.459733 10.127770 5.636046 7.099014 46 H 2.466195 5.917379 8.075920 5.653354 4.795778 47 H 5.842185 9.913269 11.765998 3.487301 8.898959 48 H 4.859707 7.875951 10.075721 3.488178 7.215225 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849212 4.492099 17 C 3.545891 3.662363 1.395449 3.581838 4.887461 18 C 3.670446 4.415785 5.878293 4.268984 2.216208 19 C 4.441822 4.372820 2.449471 4.862567 5.827117 20 C 4.720430 4.817821 2.436607 4.643326 6.143074 21 C 4.797903 2.528389 3.431250 6.004039 5.390099 22 C 3.914207 4.499509 6.159343 4.777178 2.434893 23 C 5.056114 5.075640 2.789309 5.167194 6.510992 24 C 4.938538 5.560569 7.016721 5.310070 3.584610 25 C 5.598199 3.473045 4.010942 6.515236 6.178487 26 C 6.158524 6.707876 8.314621 6.567131 4.720261 27 C 5.221228 5.807942 7.019537 5.360269 4.125120 28 C 7.352763 7.845316 9.418977 7.640366 5.970894 29 C 6.584388 7.088745 8.293280 6.626778 5.510806 30 C 7.534778 8.010575 9.409041 7.665440 6.300202 31 C 8.918640 9.347928 10.717412 8.977295 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185358 2.639271 34 H 2.721108 1.089949 2.898238 4.204141 3.026226 35 H 2.159321 4.167301 3.515727 1.090433 2.734106 36 H 2.170117 4.239996 2.694320 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748964 39 H 3.730041 3.917957 2.132777 3.569880 4.906351 40 H 5.160961 5.044288 3.425997 5.656402 6.477615 41 H 5.600924 5.737746 3.423524 5.337798 6.997639 42 H 4.941330 2.861446 3.751011 6.231366 5.523397 43 H 4.949238 5.357354 7.155713 5.826232 3.494563 44 H 6.457932 4.456084 4.798405 7.242264 7.037083 45 H 6.334336 6.881223 8.582117 6.861774 4.839734 46 H 4.574547 5.196216 6.166653 4.617044 3.723188 47 H 8.290895 8.755061 10.407608 8.609704 6.866765 48 H 7.055560 7.524421 8.543946 6.966963 6.148401 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630490 6.767228 0.000000 19 C 1.383808 2.789345 7.988085 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398752 4.189253 6.859921 4.127159 4.809248 22 C 6.646952 7.245639 1.368274 8.002133 8.518934 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906380 7.745193 1.475051 9.254291 9.116457 25 C 4.531115 4.159353 7.377927 5.128847 4.792030 26 C 9.121714 9.106146 2.508299 10.483584 10.473145 27 C 8.092846 7.513896 2.483595 9.390195 8.886959 28 C 10.316847 10.099786 3.779016 11.670377 11.478459 29 C 9.415920 8.685050 3.763031 10.695063 10.045670 30 C 10.448306 9.911561 4.266800 11.766144 11.284959 31 C 11.802147 11.137162 5.704947 13.104663 12.499386 32 H 2.764990 3.840237 4.315443 3.983078 4.804385 33 H 4.122717 4.471344 3.648953 5.449180 5.723126 34 H 2.942549 4.211788 4.667386 4.231142 5.211951 35 H 4.560606 3.778948 4.066315 5.578481 4.940554 36 H 3.393692 2.953435 5.334119 4.168958 3.801348 37 H 4.581385 4.586179 4.292224 5.538643 5.538120 38 H 3.964815 2.858733 4.913367 5.016013 4.172591 39 H 3.354319 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652160 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.331000 4.695788 7.083384 3.994130 5.207179 43 H 7.561852 8.280493 2.213116 8.908310 9.542033 44 H 5.405544 4.679186 8.120144 5.875545 5.195341 45 H 9.245986 9.498317 2.735570 10.610790 10.839816 46 H 7.322622 6.547564 2.671348 8.575360 7.909947 47 H 11.253714 11.133736 4.655852 12.616017 12.510980 48 H 9.754732 8.768523 4.633225 10.978475 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828746 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921354 2.537254 9.766832 0.000000 25 C 2.090488 7.697027 5.220360 8.152748 0.000000 26 C 9.006266 3.024563 11.070628 1.401107 9.319127 27 C 8.082720 3.766198 9.711544 1.400661 7.965257 28 C 10.080033 4.406228 12.172971 2.421726 10.190230 29 C 9.261652 4.947835 10.946258 2.421504 8.964185 30 C 10.194787 5.204323 12.116350 2.791899 10.028391 31 C 11.455887 6.618332 13.393468 4.230062 11.145656 32 H 4.771201 4.231647 4.833512 5.696985 5.925311 33 H 3.247141 3.812087 6.102912 4.677499 3.887983 34 H 2.643767 4.432745 5.190448 5.956549 4.134245 35 H 6.320115 4.865798 5.704526 4.856656 6.508988 36 H 5.987235 5.799077 4.309323 6.372099 6.460074 37 H 6.876431 4.680715 5.933327 5.332222 7.535409 38 H 3.771801 5.619500 5.062885 5.615333 3.253214 39 H 4.685590 7.216236 3.372961 7.353921 4.246643 40 H 4.577378 8.517834 2.162733 9.982245 5.825374 41 H 5.647610 9.387429 2.141042 9.782371 5.308950 42 H 1.081177 6.850730 4.882532 8.259329 3.151402 43 H 7.547572 1.079854 9.792208 2.941932 8.482231 44 H 3.134655 8.547861 5.754044 8.766381 1.080431 45 H 9.153961 2.729462 11.315845 2.161584 9.688962 46 H 7.435677 4.028631 8.799727 2.146040 7.201888 47 H 10.955875 5.071108 13.168123 3.406358 11.128239 48 H 9.589089 5.889958 11.098077 3.406361 9.065825 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806463 6.149682 8.075899 7.528618 8.390661 33 H 5.780707 4.950300 6.877409 6.193729 7.054135 34 H 6.988984 6.420807 8.219741 7.741351 8.550418 35 H 6.176560 4.654177 7.116002 5.837027 6.969777 36 H 7.648324 6.342950 8.704446 7.577581 8.672882 37 H 6.462792 5.534550 7.555839 6.774968 7.691134 38 H 6.955079 5.254537 7.815438 6.342947 7.548528 39 H 8.744781 6.943556 9.630488 8.022764 9.309263 40 H 11.153286 10.224981 12.388480 11.556675 12.572588 41 H 11.163469 9.422881 12.095295 10.502744 11.794530 42 H 9.274425 8.582648 10.428142 9.816532 10.673606 43 H 2.918414 4.303617 4.249160 5.302193 5.278467 44 H 9.939300 8.434828 10.709402 9.324455 10.427457 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379102 3.333622 0.000000 34 H 9.928686 2.566053 1.782873 0.000000 35 H 8.218362 3.061711 4.259114 4.695703 0.000000 36 H 9.956963 2.504802 4.744240 4.525662 1.777798 37 H 9.003737 2.489249 4.906692 4.832542 1.774855 38 H 8.728117 4.038494 2.561580 3.504908 3.445334 39 H 10.466152 4.293027 4.513016 4.671303 3.443481 40 H 13.937595 4.519610 6.127586 4.697425 6.465877 41 H 12.944986 5.777843 6.578204 6.219788 5.491006 42 H 11.981586 4.679420 3.638697 2.536017 6.706067 43 H 6.620857 5.168318 4.627724 5.194619 5.928364 44 H 11.456323 6.865327 4.777288 5.185969 7.123366 45 H 4.587777 6.827831 5.989856 6.995725 6.632352 46 H 4.602265 5.587075 4.443352 5.919026 3.813163 47 H 2.673263 8.952486 7.774418 9.061430 8.130944 48 H 2.673062 8.064299 6.677450 8.280423 6.065650 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957403 4.797999 0.000000 39 H 3.080956 4.623817 2.397950 0.000000 40 H 4.991599 6.210274 5.991033 4.955543 0.000000 41 H 4.454865 6.225478 4.733092 2.503269 4.296828 42 H 6.209565 6.993060 4.582494 5.349223 4.207077 43 H 6.843924 5.658403 6.597537 8.271188 9.357605 44 H 7.145823 8.296364 3.770860 4.608801 6.600540 45 H 7.949333 6.662454 7.477684 9.249058 11.192623 46 H 5.524761 4.943669 4.330790 5.920595 9.461816 47 H 9.685535 8.461802 8.850737 10.690524 13.297020 48 H 7.831945 7.198441 6.433495 8.000945 11.896711 41 42 43 44 45 41 H 0.000000 42 H 6.131472 0.000000 43 H 10.429481 7.500926 0.000000 44 H 5.513191 4.167609 9.336344 0.000000 45 H 11.601481 9.300077 2.270610 10.388430 0.000000 46 H 8.400354 8.003062 4.771636 7.640103 4.294486 47 H 13.148715 11.257203 4.706574 11.657771 2.462448 48 H 10.447334 10.234838 6.321893 9.311268 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893672 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2983401281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2882 1214. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000002891 -0.000001786 2 9 0.000000315 -0.000002440 -0.000000472 3 9 -0.000000118 0.000001256 -0.000000124 4 8 -0.000000182 0.000001383 0.000000592 5 7 0.000000057 -0.000001188 0.000002868 6 7 0.000000170 0.000000044 -0.000001305 7 7 -0.000000415 0.000000171 0.000003604 8 7 -0.000000407 -0.000001499 0.000004601 9 7 -0.000000276 0.000002740 -0.000000129 10 6 0.000000070 0.000000007 0.000000105 11 6 0.000000144 -0.000000451 -0.000001663 12 6 0.000000108 -0.000001433 0.000001323 13 6 -0.000000022 0.000000362 0.000000036 14 6 0.000000048 0.000001023 -0.000002840 15 6 0.000000288 -0.000001320 -0.000001650 16 6 0.000000076 -0.000000868 -0.000000202 17 6 -0.000000299 0.000001932 0.000000197 18 6 0.000000185 -0.000001072 -0.000001466 19 6 0.000000025 -0.000000632 -0.000000402 20 6 -0.000000299 0.000002240 0.000000264 21 6 0.000000041 -0.000001882 0.000003610 22 6 0.000000484 -0.000002946 -0.000001724 23 6 -0.000000054 0.000000959 -0.000000081 24 6 0.000000066 -0.000000274 -0.000001117 25 6 -0.000000065 0.000000385 0.000005151 26 6 0.000000160 -0.000001119 -0.000001423 27 6 -0.000000128 0.000001296 -0.000000545 28 6 0.000000090 -0.000000344 -0.000001094 29 6 -0.000000250 0.000002082 -0.000000326 30 6 -0.000000060 0.000001293 -0.000000624 31 6 -0.000000243 0.000002095 -0.000000315 32 1 0.000000279 -0.000001425 -0.000002065 33 1 0.000000081 -0.000001412 0.000001557 34 1 0.000000227 -0.000002614 0.000000863 35 1 -0.000000067 0.000002001 -0.000002397 36 1 0.000000022 0.000001485 -0.000002860 37 1 0.000000184 0.000000677 -0.000004047 38 1 -0.000000276 0.000001551 0.000001797 39 1 -0.000000343 0.000002895 0.000000531 40 1 0.000000237 -0.000001621 -0.000000553 41 1 -0.000000405 0.000003463 0.000000440 42 1 0.000000138 -0.000003152 0.000003032 43 1 0.000000531 -0.000003742 -0.000001710 44 1 -0.000000502 0.000001029 0.000005862 45 1 0.000000391 -0.000002358 -0.000001850 46 1 -0.000000173 0.000001933 -0.000000391 47 1 0.000000209 -0.000000966 -0.000001345 48 1 -0.000000385 0.000003350 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -3.27D-11 DEPred=-7.72D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00090 0.00260 0.00360 0.00507 0.00581 Eigenvalues --- 0.00917 0.00946 0.01294 0.01501 0.01522 Eigenvalues --- 0.01623 0.01834 0.01955 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02259 Eigenvalues --- 0.02273 0.02281 0.02296 0.02335 0.02478 Eigenvalues --- 0.02515 0.02673 0.02724 0.02812 0.04044 Eigenvalues --- 0.04882 0.05191 0.05332 0.05639 0.05644 Eigenvalues --- 0.05728 0.05803 0.06449 0.06696 0.07166 Eigenvalues --- 0.07832 0.08286 0.08402 0.09256 0.12558 Eigenvalues --- 0.14544 0.14960 0.15922 0.15974 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16009 Eigenvalues --- 0.16036 0.16087 0.16139 0.16359 0.17238 Eigenvalues --- 0.17706 0.19622 0.20433 0.21487 0.22030 Eigenvalues --- 0.22491 0.22772 0.23439 0.23981 0.24071 Eigenvalues --- 0.24292 0.24447 0.24900 0.24997 0.25194 Eigenvalues --- 0.25378 0.25726 0.25996 0.26793 0.27734 Eigenvalues --- 0.28331 0.29301 0.29649 0.30823 0.31591 Eigenvalues --- 0.32900 0.33341 0.34008 0.34335 0.34542 Eigenvalues --- 0.34572 0.34602 0.34721 0.34965 0.35182 Eigenvalues --- 0.35472 0.35502 0.35518 0.35573 0.35631 Eigenvalues --- 0.35715 0.35763 0.35943 0.36121 0.36316 Eigenvalues --- 0.37181 0.39781 0.40641 0.42073 0.42572 Eigenvalues --- 0.43018 0.43412 0.44506 0.46064 0.46291 Eigenvalues --- 0.46754 0.46851 0.47398 0.47532 0.47673 Eigenvalues --- 0.48136 0.49335 0.49931 0.50802 0.52457 Eigenvalues --- 0.53162 0.53379 0.54806 0.56862 0.60863 Eigenvalues --- 0.64314 0.66443 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.79320842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50104 0.49896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 0.00000 1.98870 A37 2.11421 0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 -0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00001 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 -0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23033 -0.00000 -0.00000 -0.00000 -0.00000 1.23033 D32 -3.00302 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98726 D34 -0.83569 -0.00000 -0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21414 D36 1.17269 0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10376 -0.00000 -0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18534 D51 -1.95413 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28076 -0.00000 0.00000 -0.00000 0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12612 -0.00000 -0.00000 0.00000 -0.00000 -3.12612 D87 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D89 -2.95476 -0.00000 -0.00000 0.00000 -0.00000 -2.95476 D90 0.18699 -0.00000 -0.00000 0.00000 -0.00000 0.18699 D91 0.19557 -0.00000 -0.00000 0.00000 -0.00000 0.19557 D92 -2.94586 -0.00000 -0.00000 0.00000 -0.00000 -2.94587 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.920253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558263 2.612193 2 9 0 -3.552800 -0.913493 1.744688 3 9 0 -6.942269 -0.983774 -1.480294 4 8 0 -0.784725 0.299810 -1.228675 5 7 0 -2.195092 2.003852 0.780052 6 7 0 1.567063 -1.040563 0.239578 7 7 0 -1.987673 2.740483 -0.330768 8 7 0 -3.818724 3.468473 0.763995 9 7 0 8.690410 0.793369 -1.725996 10 6 0 -1.505636 -0.182734 -0.121255 11 6 0 -0.868711 -1.542324 0.286349 12 6 0 -1.380659 0.832184 1.040514 13 6 0 -2.976780 -0.398522 -0.489473 14 6 0 -0.781411 -2.492647 -0.910487 15 6 0 0.496272 -1.355251 0.897792 16 6 0 -3.934131 -0.758538 0.456861 17 6 0 -3.422972 -0.244126 -1.802619 18 6 0 2.665676 -0.935736 1.068865 19 6 0 -5.270529 -0.961044 0.160288 20 6 0 -4.755758 -0.438693 -2.154007 21 6 0 -3.296048 2.440579 1.410787 22 6 0 2.411266 -1.178433 2.391191 23 6 0 -5.654887 -0.793800 -1.161588 24 6 0 3.970063 -0.574373 0.482547 25 6 0 -2.984949 3.607715 -0.295423 26 6 0 5.154752 -0.667850 1.224757 27 6 0 4.028586 -0.127918 -0.843765 28 6 0 6.371127 -0.314942 0.662396 29 6 0 5.240769 0.225976 -1.417040 30 6 0 6.415559 0.134375 -0.662848 31 6 0 7.675691 0.499439 -1.252007 32 1 0 -1.522901 -1.974272 1.051110 33 1 0 -0.335070 1.139780 1.120150 34 1 0 -1.708674 0.407006 1.988996 35 1 0 -0.118682 -2.072775 -1.667812 36 1 0 -1.769873 -2.649070 -1.348408 37 1 0 -0.384390 -3.458543 -0.591172 38 1 0 -1.020716 1.236778 -1.346055 39 1 0 -2.697585 0.027171 -2.560601 40 1 0 -5.980164 -1.235969 0.930324 41 1 0 -5.099529 -0.319821 -3.174293 42 1 0 -3.663253 1.988272 2.321568 43 1 0 3.089881 -1.147481 3.230599 44 1 0 -3.107212 4.364439 -1.056837 45 1 0 5.132889 -1.030659 2.246658 46 1 0 3.110567 -0.060679 -1.415576 47 1 0 7.286363 -0.390379 1.238572 48 1 0 5.283798 0.573789 -2.443050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439072 0.000000 3 F 8.734446 4.679096 0.000000 4 O 4.535227 4.239721 6.294938 0.000000 5 N 4.973399 3.359285 6.047376 2.987956 0.000000 6 N 2.561357 5.338024 8.681585 3.079493 4.869742 7 N 5.886400 4.484270 6.303928 2.865345 1.348914 8 N 7.041416 4.498233 5.883525 4.818330 2.186676 9 N 9.346539 12.839596 15.735287 9.501006 11.235645 10 C 3.803125 2.864722 5.660886 1.406748 2.463507 11 C 2.835256 3.118736 6.349891 2.386590 3.818167 12 C 3.568683 2.874273 6.370532 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954206 4.150214 6.368480 2.810529 5.007486 15 C 1.745315 4.160212 7.818259 2.983629 4.305912 16 C 5.220259 1.352006 3.584996 3.725572 3.280168 17 C 6.217193 3.612242 3.610599 2.754201 3.637483 18 C 2.535547 6.255133 9.940479 4.325567 5.687852 19 C 6.530499 2.337343 2.342379 4.862244 4.316599 20 C 7.369726 4.107598 2.351984 4.143758 4.596927 21 C 5.816032 3.380416 5.777496 4.225683 1.341887 22 C 1.715825 6.004852 10.124964 5.050048 5.825911 23 C 7.475467 3.588807 1.339781 4.991890 4.854586 24 C 3.981841 7.635541 11.095014 5.128400 6.689163 25 C 7.007949 4.992577 6.176250 4.080953 2.086359 26 C 4.700654 8.726519 12.399799 6.498699 7.833005 27 C 4.972038 8.049512 11.022582 4.847584 6.776090 28 C 6.075741 10.000697 13.501294 7.426997 8.875289 29 C 6.289775 9.413914 12.243117 6.028890 7.954879 30 C 6.757162 10.308367 13.429446 7.224376 8.928618 31 C 8.191118 11.707074 14.694787 8.462803 10.189450 32 H 2.790745 2.393072 6.062890 3.303600 4.043610 33 H 3.269374 3.867786 7.411266 2.534703 2.078935 34 H 3.210742 2.281273 6.431233 3.349415 2.061084 35 H 4.398001 4.978178 6.912483 2.503121 5.188681 36 H 4.820730 3.969672 5.435466 3.111390 5.134281 37 H 3.894292 4.687467 7.065465 3.833002 5.915798 38 H 5.159930 4.537379 6.325635 0.973334 2.547135 39 H 6.416826 4.489070 4.495154 2.346784 3.914043 40 H 6.947200 2.580557 2.607744 5.832022 4.984555 41 H 8.322582 5.190490 2.589624 4.773563 5.428817 42 H 5.671220 2.960614 5.834309 4.872479 2.128852 43 H 2.452291 6.810866 11.084374 6.082134 6.623219 44 H 7.964851 5.991966 6.594721 4.684515 3.127058 45 H 4.426998 8.700971 12.637318 6.990440 8.065885 46 H 4.901568 7.423950 10.095336 3.916399 6.101893 47 H 6.777902 10.863575 14.498218 8.467947 9.789820 48 H 7.115635 9.891139 12.362427 6.194897 8.268451 6 7 8 9 10 6 N 0.000000 7 N 5.220896 0.000000 8 N 7.043658 2.254157 0.000000 9 N 7.613729 10.943463 13.032063 0.000000 10 C 3.210537 2.970093 4.411956 10.367610 0.000000 11 C 2.487357 4.469379 5.834279 10.043993 1.555731 12 C 3.582980 2.427032 3.601478 10.444210 1.547703 13 C 4.646530 3.294977 4.151350 11.792918 1.531801 14 C 2.991075 5.401554 6.896673 10.058745 2.546190 15 C 1.295712 4.945136 6.473438 8.868187 2.533947 16 C 5.512702 4.080711 4.239725 12.905515 2.561904 17 C 5.450259 3.624130 4.530730 12.157972 2.550868 18 C 1.380455 6.093211 7.844581 6.862832 4.402640 19 C 6.838514 4.971879 4.700300 14.196615 3.854796 20 C 6.787457 4.592782 4.965754 13.509279 3.841990 21 C 6.094254 2.198818 1.322156 12.499116 3.526259 22 C 2.315410 6.489809 7.940672 7.763175 4.758773 23 C 7.360756 5.160415 5.024574 14.443865 4.321109 24 C 2.459833 6.866176 8.780036 5.387955 5.522793 25 C 6.527904 1.322082 1.355335 12.094672 4.072617 26 C 3.739118 8.065397 9.891650 4.831458 6.812331 27 C 2.840009 6.684779 8.780615 4.833188 5.581455 28 C 4.876918 8.954972 10.870032 3.508824 7.916753 29 C 4.224290 7.730014 9.866363 3.509617 6.881866 30 C 5.069789 8.804339 10.857837 2.596056 7.946018 31 C 6.473930 9.962508 12.041636 1.157893 9.275814 32 H 3.328404 4.935029 5.914111 10.940013 2.141108 33 H 3.024469 2.720020 4.205413 9.469944 2.158786 34 H 3.985771 3.302160 3.914783 11.049497 2.200495 35 H 2.746877 5.333691 7.092914 9.263815 2.808511 36 H 4.030401 5.489108 6.788547 11.018642 2.767406 37 H 3.216355 6.408295 7.849502 10.085563 3.494129 38 H 3.794353 2.055953 4.154711 9.728666 1.936569 39 H 5.212320 3.583042 4.914514 11.444216 2.723089 40 H 7.581289 5.774297 5.179891 15.046594 4.715562 41 H 7.524456 5.209101 5.612641 13.910398 4.717616 42 H 6.392553 3.226186 2.154345 13.054638 3.916116 43 H 3.358067 7.319915 8.667179 7.726620 5.769267 44 H 7.262478 2.101851 2.150449 12.344400 4.910921 45 H 4.091892 8.459731 10.127777 5.636046 7.099014 46 H 2.466194 5.917378 8.075922 5.653354 4.795779 47 H 5.842185 9.913267 11.766007 3.487301 8.898960 48 H 4.859706 7.875950 10.075726 3.488178 7.215225 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063046 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393442 3.849209 4.492099 17 C 3.545893 3.662361 1.395449 3.581841 4.887462 18 C 3.670446 4.415787 5.878293 4.268983 2.216208 19 C 4.441822 4.372820 2.449471 4.862565 5.827118 20 C 4.720432 4.817819 2.436607 4.643329 6.143075 21 C 4.797900 2.528389 3.431241 6.004034 5.390100 22 C 3.914207 4.499511 6.159344 4.777177 2.434893 23 C 5.056115 5.075639 2.789309 5.167194 6.510993 24 C 4.938538 5.560572 7.016721 5.310069 3.584610 25 C 5.598199 3.473045 4.010942 6.515235 6.178486 26 C 6.158524 6.707880 8.314622 6.567129 4.720261 27 C 5.221228 5.807946 7.019537 5.360267 4.125120 28 C 7.352763 7.845320 9.418978 7.640364 5.970894 29 C 6.584388 7.088750 8.293280 6.626776 5.510806 30 C 7.534778 8.010580 9.409042 7.665438 6.300202 31 C 8.918640 9.347933 10.717412 8.977293 7.720464 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185359 2.639271 34 H 2.721108 1.089949 2.898237 4.204141 3.026228 35 H 2.159321 4.167302 3.515726 1.090433 2.734106 36 H 2.170117 4.239996 2.694320 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723310 38 H 3.226648 2.447236 2.689634 3.762392 3.748962 39 H 3.730043 3.917955 2.132777 3.569885 4.906352 40 H 5.160960 5.044288 3.425997 5.656399 6.477616 41 H 5.600927 5.737744 3.423524 5.337802 6.997641 42 H 4.941325 2.861446 3.750998 6.231358 5.523398 43 H 4.949238 5.357357 7.155714 5.826231 3.494563 44 H 6.457932 4.456084 4.798407 7.242264 7.037081 45 H 6.334336 6.881227 8.582117 6.861772 4.839734 46 H 4.574546 5.196219 6.166652 4.617042 3.723188 47 H 8.290895 8.755065 10.407608 8.609702 6.866764 48 H 7.055560 7.524425 8.543945 6.966961 6.148401 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630490 6.767228 0.000000 19 C 1.383808 2.789345 7.988086 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398746 4.189240 6.859925 4.127150 4.809232 22 C 6.646954 7.245640 1.368274 8.002134 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906381 7.745193 1.475051 9.254292 9.116457 25 C 4.531119 4.159349 7.377926 5.128851 4.792026 26 C 9.121715 9.106146 2.508299 10.483584 10.473145 27 C 8.092847 7.513895 2.483595 9.390195 8.886958 28 C 10.316848 10.099786 3.779016 11.670377 11.478458 29 C 9.415921 8.685049 3.763031 10.695063 10.045669 30 C 10.448307 9.911560 4.266800 11.766144 11.284958 31 C 11.802148 11.137162 5.704947 13.104663 12.499385 32 H 2.764990 3.840240 4.315443 3.983078 4.804388 33 H 4.122718 4.471343 3.648956 5.449179 5.723125 34 H 2.942548 4.211785 4.667391 4.231140 5.211948 35 H 4.560604 3.778950 4.066314 5.578479 4.940555 36 H 3.393688 2.953439 5.334118 4.168956 3.801351 37 H 4.581382 4.586182 4.292223 5.538642 5.538124 38 H 3.964818 2.858734 4.913363 5.016015 4.172593 39 H 3.354320 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652161 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330987 4.695770 7.083392 3.994113 5.207158 43 H 7.561854 8.280494 2.213116 8.908312 9.542034 44 H 5.405549 4.679184 8.120142 5.875551 5.195340 45 H 9.245987 9.498317 2.735570 10.610791 10.839816 46 H 7.322622 6.547563 2.671348 8.575359 7.909946 47 H 11.253715 11.133736 4.655852 12.616018 12.510980 48 H 9.754732 8.768522 4.633225 10.978475 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828754 0.000000 23 C 4.758408 8.822301 0.000000 24 C 7.921360 2.537254 9.766832 0.000000 25 C 2.090488 7.697028 5.220359 8.152748 0.000000 26 C 9.006274 3.024563 11.070628 1.401107 9.319128 27 C 8.082726 3.766198 9.711543 1.400661 7.965256 28 C 10.080042 4.406229 12.172972 2.421726 10.190231 29 C 9.261659 4.947836 10.946257 2.421504 8.964186 30 C 10.194795 5.204323 12.116349 2.791899 10.028392 31 C 11.455896 6.618332 13.393467 4.230062 11.145657 32 H 4.771198 4.231647 4.833514 5.696985 5.925311 33 H 3.247143 3.812088 6.102911 4.677503 3.887982 34 H 2.643767 4.432750 5.190445 5.956555 4.134246 35 H 6.320110 4.865797 5.704525 4.856654 6.508987 36 H 5.987228 5.799076 4.309323 6.372097 6.460073 37 H 6.876426 4.680713 5.933327 5.332220 7.535409 38 H 3.771797 5.619497 5.062887 5.615330 3.253211 39 H 4.685576 7.216237 3.372961 7.353920 4.246635 40 H 4.577372 8.517836 2.162733 9.982246 5.825379 41 H 5.647593 9.387431 2.141042 9.782371 5.308944 42 H 1.081177 6.850741 4.882511 8.259338 3.151402 43 H 7.547582 1.079854 9.792210 2.941932 8.482233 44 H 3.134655 8.547861 5.754046 8.766379 1.080431 45 H 9.153970 2.729462 11.315846 2.161584 9.688962 46 H 7.435680 4.028631 8.799726 2.146040 7.201887 47 H 10.955885 5.071108 13.168124 3.406358 11.128241 48 H 9.589095 5.889958 11.098076 3.406361 9.065826 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806463 6.149681 8.075899 7.528618 8.390660 33 H 5.780711 4.950305 6.877414 6.193735 7.054141 34 H 6.988991 6.420812 8.219747 7.741357 8.550424 35 H 6.176558 4.654176 7.116000 5.837025 6.969775 36 H 7.648322 6.342948 8.704445 7.577579 8.672880 37 H 6.462790 5.534548 7.555836 6.774965 7.691131 38 H 6.955076 5.254535 7.815436 6.342945 7.548526 39 H 8.744781 6.943555 9.630487 8.022763 9.309262 40 H 11.153287 10.224982 12.388481 11.556675 12.572588 41 H 11.163469 9.422880 12.095294 10.502742 11.794528 42 H 9.274438 8.582656 10.428155 9.816542 10.673618 43 H 2.918414 4.303617 4.249160 5.302193 5.278467 44 H 9.939298 8.434826 10.709401 9.324453 10.427456 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379108 3.333620 0.000000 34 H 9.928693 2.566052 1.782873 0.000000 35 H 8.218359 3.061711 4.259116 4.695704 0.000000 36 H 9.956961 2.504802 4.744241 4.525661 1.777798 37 H 9.003734 2.489249 4.906693 4.832542 1.774855 38 H 8.728115 4.038494 2.561579 3.504907 3.445335 39 H 10.466151 4.293031 4.513015 4.671301 3.443485 40 H 13.937596 4.519610 6.127586 4.697423 6.465874 41 H 12.944984 5.777846 6.578202 6.219785 5.491008 42 H 11.981599 4.679415 3.638701 2.536018 6.706060 43 H 6.620857 5.168318 4.627726 5.194626 5.928362 44 H 11.456322 6.865328 4.777287 5.185970 7.123364 45 H 4.587777 6.827831 5.989858 6.995731 6.632351 46 H 4.602265 5.587075 4.443357 5.919030 3.813162 47 H 2.673263 8.952485 7.774423 9.061437 8.130942 48 H 2.673062 8.064299 6.677456 8.280429 6.065648 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957405 4.798000 0.000000 39 H 3.080962 4.623822 2.397950 0.000000 40 H 4.991596 6.210272 5.991036 4.955543 0.000000 41 H 4.454870 6.225482 4.733093 2.503269 4.296828 42 H 6.209554 6.993054 4.582489 5.349206 4.207062 43 H 6.843923 5.658401 6.597534 8.271189 9.357607 44 H 7.145823 8.296364 3.770859 4.608795 6.600548 45 H 7.949331 6.662452 7.477681 9.249058 11.192624 46 H 5.524760 4.943668 4.330788 5.920594 9.461815 47 H 9.685533 8.461799 8.850734 10.690523 13.297022 48 H 7.831943 7.198438 6.433494 8.000943 11.896711 41 42 43 44 45 41 H 0.000000 42 H 6.131450 0.000000 43 H 10.429482 7.500940 0.000000 44 H 5.513187 4.167609 9.336344 0.000000 45 H 11.601482 9.300090 2.270610 10.388428 0.000000 46 H 8.400352 8.003067 4.771636 7.640100 4.294486 47 H 13.148714 11.257218 4.706574 11.657770 2.462448 48 H 10.447332 10.234846 6.321893 9.311266 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984740888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2309 1083. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003185 -0.000001743 2 9 0.000000318 -0.000002389 -0.000000444 3 9 -0.000000064 0.000001253 -0.000000112 4 8 -0.000000211 0.000001391 0.000000589 5 7 0.000000061 -0.000001204 0.000002715 6 7 0.000000311 -0.000000244 -0.000001282 7 7 -0.000000408 0.000000255 0.000003564 8 7 -0.000000019 -0.000001071 0.000004955 9 7 -0.000000221 0.000002795 -0.000000130 10 6 0.000000140 0.000000033 0.000000100 11 6 0.000000120 -0.000000458 -0.000001695 12 6 0.000000076 -0.000001465 0.000001326 13 6 0.000000043 0.000000383 0.000000085 14 6 0.000000061 0.000001029 -0.000002834 15 6 0.000000210 -0.000001013 -0.000001669 16 6 0.000000020 -0.000000919 -0.000000163 17 6 -0.000000381 0.000001919 0.000000083 18 6 0.000000210 -0.000001122 -0.000001493 19 6 -0.000000015 -0.000000593 -0.000000465 20 6 -0.000000283 0.000002199 0.000000299 21 6 -0.000000119 -0.000001866 0.000003635 22 6 0.000000470 -0.000002678 -0.000001779 23 6 -0.000000065 0.000000972 -0.000000074 24 6 0.000000053 -0.000000323 -0.000001105 25 6 -0.000000322 -0.000000086 0.000004908 26 6 0.000000083 -0.000001137 -0.000001467 27 6 -0.000000114 0.000001286 -0.000000478 28 6 0.000000124 -0.000000319 -0.000001181 29 6 -0.000000205 0.000002101 -0.000000289 30 6 0.000000052 0.000001329 -0.000000665 31 6 -0.000000468 0.000002000 -0.000000229 32 1 0.000000269 -0.000001443 -0.000002063 33 1 0.000000078 -0.000001393 0.000001548 34 1 0.000000212 -0.000002604 0.000000878 35 1 -0.000000067 0.000002008 -0.000002395 36 1 0.000000001 0.000001484 -0.000002863 37 1 0.000000187 0.000000677 -0.000004049 38 1 -0.000000293 0.000001548 0.000001780 39 1 -0.000000321 0.000002873 0.000000528 40 1 0.000000248 -0.000001603 -0.000000552 41 1 -0.000000391 0.000003440 0.000000447 42 1 0.000000171 -0.000003137 0.000003097 43 1 0.000000512 -0.000003700 -0.000001697 44 1 -0.000000504 0.000001010 0.000005872 45 1 0.000000401 -0.000002369 -0.000001848 46 1 -0.000000165 0.000001943 -0.000000392 47 1 0.000000198 -0.000000973 -0.000001347 48 1 -0.000000388 0.000003364 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001603 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 0.000000079 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= 4.87D-11 DEPred=-8.92D-12 R=-5.45D+00 Trust test=-5.45D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00271 0.00402 0.00517 0.00623 Eigenvalues --- 0.00918 0.00949 0.01282 0.01495 0.01518 Eigenvalues --- 0.01617 0.01841 0.01957 0.02092 0.02112 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02199 Eigenvalues --- 0.02202 0.02209 0.02221 0.02239 0.02257 Eigenvalues --- 0.02273 0.02280 0.02290 0.02341 0.02490 Eigenvalues --- 0.02511 0.02695 0.02725 0.02825 0.04039 Eigenvalues --- 0.04882 0.05198 0.05325 0.05634 0.05643 Eigenvalues --- 0.05720 0.05783 0.06342 0.06715 0.07052 Eigenvalues --- 0.07830 0.08274 0.08399 0.09257 0.12534 Eigenvalues --- 0.14617 0.14943 0.15905 0.15960 0.15989 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16010 Eigenvalues --- 0.16028 0.16075 0.16131 0.16358 0.17232 Eigenvalues --- 0.17741 0.19487 0.20434 0.21591 0.22026 Eigenvalues --- 0.22510 0.22763 0.23448 0.23999 0.24113 Eigenvalues --- 0.24344 0.24472 0.24897 0.24998 0.25193 Eigenvalues --- 0.25419 0.25745 0.25992 0.26793 0.27739 Eigenvalues --- 0.28341 0.29291 0.29642 0.30811 0.31554 Eigenvalues --- 0.32908 0.33324 0.34006 0.34338 0.34534 Eigenvalues --- 0.34576 0.34597 0.34710 0.34972 0.35169 Eigenvalues --- 0.35470 0.35499 0.35502 0.35577 0.35631 Eigenvalues --- 0.35715 0.35772 0.35943 0.36120 0.36309 Eigenvalues --- 0.37130 0.39701 0.40638 0.42066 0.42561 Eigenvalues --- 0.43011 0.43439 0.44547 0.46049 0.46325 Eigenvalues --- 0.46747 0.46812 0.47394 0.47526 0.47668 Eigenvalues --- 0.48140 0.49248 0.49963 0.50591 0.52399 Eigenvalues --- 0.53099 0.53361 0.54783 0.56854 0.60777 Eigenvalues --- 0.64318 0.66103 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.15304897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35798489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 0.00000 -0.00001 -0.00001 -0.81477 D7 1.30803 0.00000 0.00000 -0.00001 -0.00001 1.30803 D8 3.02885 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00002 0.00002 -1.02080 D11 1.05555 0.00000 0.00000 0.00002 0.00002 1.05556 D12 3.12570 0.00000 0.00000 0.00002 0.00002 3.12571 D13 1.96473 0.00000 0.00000 0.00003 0.00003 1.96476 D14 -2.24209 0.00000 0.00000 0.00003 0.00003 -2.24206 D15 -0.17194 0.00000 0.00000 0.00003 0.00003 -0.17191 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00001 0.12920 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92122 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23035 D32 -3.00302 0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98724 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D35 1.21414 0.00000 0.00000 0.00001 0.00001 1.21416 D36 1.17269 0.00000 0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78880 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83171 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26028 D48 -3.03995 0.00000 0.00000 0.00001 0.00001 -3.03994 D49 0.10376 0.00000 0.00000 0.00001 0.00001 0.10377 D50 1.18534 0.00000 0.00000 0.00001 0.00001 1.18535 D51 -1.95413 0.00000 0.00000 0.00001 0.00001 -1.95412 D52 -0.93339 0.00000 0.00000 0.00001 0.00001 -0.93338 D53 2.21032 0.00000 0.00000 0.00001 0.00001 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86218 D64 -1.28076 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 0.00000 0.00000 -0.00000 -0.00000 -0.17275 D68 2.96750 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12612 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95476 -0.00000 0.00000 0.00002 0.00002 -2.95473 D90 0.18699 0.00000 0.00000 0.00002 0.00002 0.18701 D91 0.19557 0.00000 0.00000 0.00003 0.00003 0.19560 D92 -2.94587 0.00000 0.00000 0.00003 0.00003 -2.94584 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 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 0.000026 0.000004 NO Predicted change in Energy=-2.786681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752659 -1.558268 2.612183 2 9 0 -3.552791 -0.913465 1.744696 3 9 0 -6.942281 -0.983775 -1.480262 4 8 0 -0.784733 0.299796 -1.228699 5 7 0 -2.195079 2.003851 0.780035 6 7 0 1.567062 -1.040572 0.239570 7 7 0 -1.987687 2.740465 -0.330802 8 7 0 -3.818692 3.468492 0.764013 9 7 0 8.690412 0.793398 -1.725962 10 6 0 -1.505636 -0.182741 -0.121271 11 6 0 -0.868713 -1.542332 0.286334 12 6 0 -1.380644 0.832183 1.040492 13 6 0 -2.976784 -0.398526 -0.489475 14 6 0 -0.781412 -2.492653 -0.910502 15 6 0 0.496268 -1.355259 0.897781 16 6 0 -3.934130 -0.758524 0.456870 17 6 0 -3.422984 -0.244146 -1.802621 18 6 0 2.665671 -0.935742 1.068861 19 6 0 -5.270531 -0.961029 0.160309 20 6 0 -4.755773 -0.438712 -2.153997 21 6 0 -3.296008 2.440600 1.410801 22 6 0 2.411256 -1.178437 2.391187 23 6 0 -5.654897 -0.793802 -1.161567 24 6 0 3.970060 -0.574375 0.482550 25 6 0 -2.984951 3.607710 -0.295434 26 6 0 5.154748 -0.667874 1.224758 27 6 0 4.028584 -0.127893 -0.843753 28 6 0 6.371124 -0.314958 0.662404 29 6 0 5.240769 0.226009 -1.417020 30 6 0 6.415558 0.134387 -0.662829 31 6 0 7.675691 0.499460 -1.251980 32 1 0 -1.522905 -1.974279 1.051094 33 1 0 -0.335054 1.139778 1.120113 34 1 0 -1.708647 0.407010 1.988980 35 1 0 -0.118680 -2.072782 -1.667826 36 1 0 -1.769873 -2.649075 -1.348426 37 1 0 -0.384393 -3.458551 -0.591187 38 1 0 -1.020727 1.236762 -1.346085 39 1 0 -2.697601 0.027137 -2.560611 40 1 0 -5.980162 -1.235941 0.930353 41 1 0 -5.099550 -0.319854 -3.174283 42 1 0 -3.663189 1.988309 2.321600 43 1 0 3.089868 -1.147478 3.230598 44 1 0 -3.107231 4.364425 -1.056854 45 1 0 5.132883 -1.030707 2.246650 46 1 0 3.110566 -0.060637 -1.415562 47 1 0 7.286360 -0.390412 1.238579 48 1 0 5.283799 0.573844 -2.443022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439054 0.000000 3 F 8.734429 4.679096 0.000000 4 O 4.535234 4.239720 6.294938 0.000000 5 N 4.973391 3.359269 6.047378 2.987958 0.000000 6 N 2.561358 5.338020 8.681588 3.079503 4.869735 7 N 5.886404 4.484244 6.303906 2.865342 1.348914 8 N 7.041399 4.498221 5.883559 4.818345 2.186676 9 N 9.346537 12.839582 15.735304 9.501014 11.235619 10 C 3.803122 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118745 6.349888 2.386590 3.818167 12 C 3.568676 2.874267 6.370535 2.405779 1.450499 13 C 4.987387 2.363994 4.129085 2.416442 2.827389 14 C 3.954208 4.150236 6.368489 2.810522 5.007486 15 C 1.745315 4.160208 7.818255 2.983637 4.305907 16 C 5.220244 1.352006 3.584996 3.725572 3.280160 17 C 6.217186 3.612242 3.610599 2.754202 3.637492 18 C 2.535547 6.255120 9.940477 4.325578 5.687840 19 C 6.530482 2.337344 2.342379 4.862243 4.316594 20 C 7.369715 4.107598 2.351984 4.143759 4.596935 21 C 5.816010 3.380411 5.777534 4.225696 1.341887 22 C 1.715825 6.004833 10.124953 5.050058 5.825898 23 C 7.475451 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635528 11.095018 5.128411 6.689147 25 C 7.007945 4.992554 6.176246 4.080961 2.086359 26 C 4.700653 8.726505 12.399800 6.498712 7.832998 27 C 4.972038 8.049500 11.022594 4.847589 6.776061 28 C 6.075740 10.000683 13.501300 7.427010 8.875277 29 C 6.289774 9.413902 12.243132 6.028895 7.954848 30 C 6.757161 10.308354 13.429458 7.224386 8.928596 31 C 8.191116 11.707060 14.694802 8.462811 10.189425 32 H 2.790745 2.393083 6.062879 3.303599 4.043613 33 H 3.269379 3.867783 7.411267 2.534699 2.078935 34 H 3.210720 2.281271 6.431241 3.349414 2.061084 35 H 4.398003 4.978196 6.912499 2.503114 5.188679 36 H 4.820731 3.969703 5.435477 3.111378 5.134283 37 H 3.894296 4.687490 7.065471 3.832996 5.915798 38 H 5.159940 4.537373 6.325630 0.973334 2.547138 39 H 6.416822 4.489070 4.495154 2.346784 3.914057 40 H 6.947180 2.580556 2.607744 5.832022 4.984546 41 H 8.322572 5.190490 2.589624 4.773564 5.428829 42 H 5.671187 2.960625 5.834371 4.872495 2.128852 43 H 2.452291 6.810843 11.084359 6.082143 6.623202 44 H 7.964852 5.991939 6.594704 4.684521 3.127058 45 H 4.426997 8.700957 12.637313 6.990455 8.065887 46 H 4.901567 7.423939 10.095350 3.916399 6.101854 47 H 6.777901 10.863561 14.498221 8.467962 9.789814 48 H 7.115634 9.891128 12.362448 6.194898 8.268412 6 7 8 9 10 6 N 0.000000 7 N 5.220901 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613730 10.943461 13.032029 0.000000 10 C 3.210538 2.970086 4.411968 10.367607 0.000000 11 C 2.487358 4.469374 5.834288 10.043995 1.555731 12 C 3.582968 2.427032 3.601478 10.444182 1.547703 13 C 4.646532 3.294959 4.151370 11.792923 1.531801 14 C 2.991076 5.401544 6.896690 10.058755 2.546190 15 C 1.295712 4.945139 6.473435 8.868188 2.533946 16 C 5.512701 4.080685 4.239733 12.905513 2.561904 17 C 5.450265 3.624118 4.530770 12.157990 2.550869 18 C 1.380455 6.093217 7.844564 6.862832 4.402639 19 C 6.838515 4.971852 4.700315 14.196618 3.854796 20 C 6.787462 4.592767 4.965798 13.509300 3.841990 21 C 6.094242 2.198818 1.322156 12.499073 3.526272 22 C 2.315410 6.489816 7.940648 7.763172 4.758770 23 C 7.360759 5.160392 5.024606 14.443879 4.321109 24 C 2.459833 6.866182 8.780015 5.387954 5.522791 25 C 6.527907 1.322082 1.355335 12.094662 4.072619 26 C 3.739116 8.065415 9.891635 4.831457 6.812331 27 C 2.840012 6.684767 8.780583 4.833188 5.581450 28 C 4.876917 8.954987 10.870013 3.508823 7.916753 29 C 4.224292 7.730002 9.866328 3.509617 6.881862 30 C 5.069790 8.804340 10.857809 2.596056 7.946016 31 C 6.473931 9.962507 12.041604 1.157893 9.275811 32 H 3.328404 4.935024 5.914120 10.940014 2.141108 33 H 3.024454 2.720028 4.205408 9.469907 2.158785 34 H 3.985749 3.302160 3.914781 11.049458 2.200495 35 H 2.746879 5.333682 7.092929 9.263826 2.808511 36 H 4.030402 5.489093 6.788570 11.018652 2.767405 37 H 3.216357 6.408287 7.849516 10.085577 3.494129 38 H 3.794365 2.055951 4.154725 9.728674 1.936568 39 H 5.212328 3.583041 4.914560 11.444240 2.723088 40 H 7.581288 5.774268 5.179895 15.046593 4.715562 41 H 7.524463 5.209091 5.612694 13.910428 4.717616 42 H 6.392534 3.226186 2.154345 13.054578 3.916135 43 H 3.358067 7.319920 8.667147 7.726614 5.769263 44 H 7.262487 2.101851 2.150449 12.344403 4.910920 45 H 4.091888 8.459758 10.127769 5.636046 7.099016 46 H 2.466200 5.917352 8.075885 5.653353 4.795771 47 H 5.842183 9.913289 11.765991 3.487301 8.898962 48 H 4.859710 7.875927 10.075684 3.488178 7.215219 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063052 0.000000 15 C 1.507327 2.885839 3.860299 2.489181 0.000000 16 C 3.168630 3.064515 1.393442 3.849226 4.492095 17 C 3.545887 3.662366 1.395449 3.581837 4.887461 18 C 3.670446 4.415771 5.878292 4.268986 2.216207 19 C 4.441824 4.372820 2.449471 4.862581 5.827114 20 C 4.720427 4.817824 2.436606 4.643328 6.143073 21 C 4.797909 2.528390 3.431266 6.004051 5.390093 22 C 3.914207 4.499497 6.159338 4.777180 2.434893 23 C 5.056113 5.075641 2.789309 5.167203 6.510989 24 C 4.938538 5.560552 7.016722 5.310073 3.584610 25 C 5.598200 3.473046 4.010940 6.515238 6.178488 26 C 6.158522 6.707867 8.314623 6.567127 4.720259 27 C 5.221231 5.807915 7.019540 5.360281 4.125122 28 C 7.352762 7.845304 9.418980 7.640364 5.970893 29 C 6.584392 7.088718 8.293284 6.626790 5.510808 30 C 7.534779 8.010555 9.409045 7.665446 6.300202 31 C 8.918642 9.347906 10.717416 8.977302 7.720465 32 H 1.095172 2.810085 2.640097 2.160181 2.117487 33 H 2.858967 1.092801 3.454836 4.185354 2.639268 34 H 2.721108 1.089949 2.898241 4.204142 3.026212 35 H 2.159321 4.167296 3.515736 1.090433 2.734106 36 H 2.170117 4.239998 2.694327 1.092382 3.443079 37 H 2.162523 4.697370 4.011806 1.092037 2.723311 38 H 3.226649 2.447238 2.689629 3.762385 3.748971 39 H 3.730035 3.917961 2.132777 3.569871 4.906352 40 H 5.160963 5.044287 3.425997 5.656419 6.477610 41 H 5.600920 5.737750 3.423524 5.337797 6.997639 42 H 4.941339 2.861447 3.751037 6.231384 5.523386 43 H 4.949238 5.357341 7.155707 5.826235 3.494563 44 H 6.457932 4.456085 4.798399 7.242262 7.037086 45 H 6.334331 6.881222 8.582117 6.861763 4.839730 46 H 4.574553 5.196181 6.166655 4.617064 3.723192 47 H 8.290893 8.755052 10.407611 8.609699 6.866763 48 H 7.055565 7.524388 8.543950 6.966980 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767232 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106275 2.427715 0.000000 21 C 3.398762 4.189279 6.859900 4.127173 4.809276 22 C 6.646941 7.245638 1.368274 8.002120 8.518931 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906376 7.745201 1.475051 9.254289 9.116466 25 C 4.531104 4.159360 7.377926 5.128835 4.792035 26 C 9.121708 9.106154 2.508298 10.483579 10.473153 27 C 8.092844 7.513907 2.483595 9.390197 8.886973 28 C 10.316843 10.099797 3.779016 11.670375 11.478470 29 C 9.415919 8.685064 3.763030 10.695067 10.045688 30 C 10.448304 9.911575 4.266800 11.766145 11.284975 31 C 11.802145 11.137178 5.704946 13.104666 12.499404 32 H 2.764989 3.840227 4.315443 3.983073 4.804374 33 H 4.122716 4.471345 3.648939 5.449179 5.723128 34 H 2.942551 4.211792 4.667362 4.231145 5.211956 35 H 4.560620 3.778954 4.066316 5.578498 4.940564 36 H 3.393712 2.953430 5.334120 4.168979 3.801348 37 H 4.581397 4.586175 4.292227 5.538656 5.538119 38 H 3.964811 2.858732 4.913377 5.016009 4.172590 39 H 3.354320 1.083662 6.547128 3.872964 2.149052 40 H 2.153685 3.871946 8.652152 1.082645 3.412905 41 H 3.838738 2.167502 8.870302 3.399977 1.083186 42 H 3.331024 4.695823 7.083354 3.994162 5.207220 43 H 7.561838 8.280491 2.213115 8.908294 9.542028 44 H 5.405528 4.679187 8.120150 5.875527 5.195338 45 H 9.245978 9.498322 2.735569 10.610782 10.839819 46 H 7.322621 6.547576 2.671348 8.575364 7.909963 47 H 11.253709 11.133748 4.655852 12.616013 12.510991 48 H 9.754732 8.768540 4.633224 10.978482 10.094643 21 22 23 24 25 21 C 0.000000 22 C 6.828722 0.000000 23 C 4.758444 8.822292 0.000000 24 C 7.921330 2.537253 9.766835 0.000000 25 C 2.090488 7.697024 5.220355 8.152746 0.000000 26 C 9.006248 3.024563 11.070629 1.401107 9.319136 27 C 8.082687 3.766196 9.711553 1.400661 7.965240 28 C 10.080012 4.406228 12.172976 2.421726 10.190236 29 C 9.261617 4.947833 10.946269 2.421504 8.964169 30 C 10.194757 5.204321 12.116359 2.791899 10.028386 31 C 11.455855 6.618329 13.393479 4.230062 11.145649 32 H 4.771209 4.231647 4.833503 5.696985 5.925311 33 H 3.247136 3.812081 6.102912 4.677479 3.887984 34 H 2.643765 4.432721 5.190452 5.956523 4.134245 35 H 6.320124 4.865800 5.704541 4.856659 6.508990 36 H 5.987254 5.799079 4.309335 6.372101 6.460074 37 H 6.876441 4.680718 5.933333 5.332226 7.535410 38 H 3.771810 5.619510 5.062881 5.615343 3.253219 39 H 4.685617 7.216240 3.372961 7.353934 4.246658 40 H 4.577386 8.517818 2.162733 9.982239 5.825358 41 H 5.647642 9.387429 2.141042 9.782384 5.308960 42 H 1.081177 6.850693 4.882571 8.259294 3.151401 43 H 7.547542 1.079854 9.792197 2.941930 8.482225 44 H 3.134654 8.547865 5.754031 8.766387 1.080431 45 H 9.153952 2.729463 11.315842 2.161584 9.688980 46 H 7.435637 4.028629 8.799738 2.146040 7.201859 47 H 10.955857 5.071108 13.168127 3.406358 11.128253 48 H 9.589047 5.889955 11.098093 3.406360 9.065799 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790235 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806460 6.149685 8.075898 7.528621 8.390662 33 H 5.780699 4.950262 6.877396 6.193691 7.054109 34 H 6.988963 6.420773 8.219717 7.741317 8.550388 35 H 6.176556 4.654191 7.116002 5.837040 6.969784 36 H 7.648320 6.342961 8.704445 7.577593 8.672888 37 H 6.462786 5.534567 7.555837 6.774985 7.691142 38 H 6.955096 5.254538 7.815454 6.342948 7.548537 39 H 8.744795 6.943573 9.630505 8.022784 9.309282 40 H 11.153277 10.224980 12.388473 11.556675 12.572585 41 H 11.163481 9.422900 12.095311 10.502768 11.794552 42 H 9.274394 8.582607 10.428106 9.816488 10.673565 43 H 2.918415 4.303612 4.249158 5.302187 5.278462 44 H 9.939319 8.434819 10.709420 9.324446 10.427462 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379073 3.333632 0.000000 34 H 9.928654 2.566061 1.782873 0.000000 35 H 8.218369 3.061711 4.259103 4.695699 0.000000 36 H 9.956970 2.504802 4.744238 4.525669 1.777798 37 H 9.003746 2.489249 4.906690 4.832544 1.774855 38 H 8.728125 4.038493 2.561579 3.504908 3.445328 39 H 10.466173 4.293016 4.513018 4.671308 3.443480 40 H 13.937593 4.519608 6.127584 4.697426 6.465895 41 H 12.945011 5.777830 6.578205 6.219794 5.491014 42 H 11.981542 4.679434 3.638689 2.536016 6.706081 43 H 6.620852 5.168318 4.627718 5.194593 5.928366 44 H 11.456327 6.865325 4.777290 5.185969 7.123366 45 H 4.587777 6.827826 5.989860 6.995710 6.632342 46 H 4.602264 5.587081 4.443303 5.918988 3.813187 47 H 2.673263 8.952483 7.774411 9.061410 8.130940 48 H 2.673062 8.064304 6.677404 8.280386 6.065669 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957392 4.797995 0.000000 39 H 3.080938 4.623806 2.397952 0.000000 40 H 4.991624 6.210291 5.991028 4.955543 0.000000 41 H 4.454860 6.225473 4.733092 2.503269 4.296828 42 H 6.209595 6.993077 4.582503 5.349256 4.207104 43 H 6.843926 5.658408 6.597546 8.271192 9.357584 44 H 7.145818 8.296363 3.770865 4.608812 6.600517 45 H 7.949322 6.662438 7.477706 9.249069 11.192610 46 H 5.524780 4.943698 4.330779 5.920611 9.461817 47 H 9.685531 8.461795 8.850756 10.690541 13.297012 48 H 7.831963 7.198465 6.433490 8.000966 11.896714 41 42 43 44 45 41 H 0.000000 42 H 6.131515 0.000000 43 H 10.429478 7.500881 0.000000 44 H 5.513194 4.167609 9.336346 0.000000 45 H 11.601488 9.300052 2.270616 10.388458 0.000000 46 H 8.400374 8.003019 4.771630 7.640080 4.294485 47 H 13.148730 11.257170 4.706574 11.657796 2.462448 48 H 10.447363 10.234790 6.321886 9.311248 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893678 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987209821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003135 -0.000002004 2 9 0.000000320 -0.000002443 -0.000000617 3 9 -0.000000227 0.000001247 -0.000000161 4 8 -0.000000162 0.000001407 0.000000563 5 7 -0.000000156 -0.000001246 0.000003188 6 7 -0.000000255 -0.000000175 -0.000001468 7 7 -0.000000285 0.000000234 0.000003989 8 7 -0.000000210 -0.000001434 0.000004737 9 7 -0.000000419 0.000002684 -0.000000070 10 6 -0.000000185 0.000000063 0.000000082 11 6 0.000000216 -0.000000437 -0.000001534 12 6 0.000000043 -0.000001351 0.000001291 13 6 -0.000000154 0.000000246 0.000000050 14 6 0.000000088 0.000001037 -0.000002785 15 6 0.000000266 -0.000001087 -0.000001678 16 6 0.000000243 -0.000000787 -0.000000476 17 6 -0.000000056 0.000001873 0.000000531 18 6 0.000000170 -0.000001163 -0.000001256 19 6 0.000000218 -0.000000641 -0.000000197 20 6 -0.000000204 0.000002267 0.000000150 21 6 0.000000146 -0.000002049 0.000003401 22 6 0.000000308 -0.000002781 -0.000001442 23 6 -0.000000171 0.000000914 -0.000000005 24 6 0.000000170 -0.000000283 -0.000001156 25 6 -0.000000388 0.000000438 0.000004793 26 6 0.000000440 -0.000001104 -0.000001314 27 6 -0.000000078 0.000001372 -0.000000753 28 6 0.000000121 -0.000000310 -0.000001223 29 6 -0.000000139 0.000002111 -0.000000348 30 6 -0.000000228 0.000001220 -0.000000520 31 6 -0.000000030 0.000002170 -0.000000391 32 1 0.000000327 -0.000001394 -0.000002074 33 1 0.000000100 -0.000001466 0.000001578 34 1 0.000000268 -0.000002514 0.000000775 35 1 -0.000000099 0.000001973 -0.000002380 36 1 0.000000013 0.000001489 -0.000002887 37 1 0.000000160 0.000000645 -0.000004035 38 1 -0.000000289 0.000001529 0.000001718 39 1 -0.000000397 0.000002926 0.000000520 40 1 0.000000186 -0.000001617 -0.000000599 41 1 -0.000000450 0.000003463 0.000000373 42 1 0.000000204 -0.000003127 0.000002967 43 1 0.000000532 -0.000003741 -0.000001702 44 1 -0.000000464 0.000001051 0.000005838 45 1 0.000000360 -0.000002370 -0.000001809 46 1 -0.000000249 0.000001927 -0.000000396 47 1 0.000000151 -0.000000971 -0.000001368 48 1 -0.000000391 0.000003338 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000076 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= 2.32D-11 DEPred=-2.79D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00259 0.00371 0.00509 0.00597 Eigenvalues --- 0.00924 0.00956 0.01281 0.01509 0.01520 Eigenvalues --- 0.01620 0.01841 0.01957 0.02092 0.02111 Eigenvalues --- 0.02147 0.02156 0.02186 0.02193 0.02200 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02257 Eigenvalues --- 0.02273 0.02280 0.02292 0.02339 0.02486 Eigenvalues --- 0.02513 0.02684 0.02740 0.02819 0.04058 Eigenvalues --- 0.04883 0.05188 0.05332 0.05638 0.05643 Eigenvalues --- 0.05729 0.05795 0.06414 0.06704 0.07154 Eigenvalues --- 0.07832 0.08316 0.08399 0.09262 0.12548 Eigenvalues --- 0.14573 0.15023 0.15903 0.15965 0.15986 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16030 0.16083 0.16134 0.16337 0.17242 Eigenvalues --- 0.17704 0.19752 0.20438 0.21541 0.22035 Eigenvalues --- 0.22496 0.22783 0.23439 0.23997 0.24136 Eigenvalues --- 0.24333 0.24469 0.24899 0.24998 0.25205 Eigenvalues --- 0.25410 0.25802 0.26003 0.26820 0.27757 Eigenvalues --- 0.28330 0.29315 0.29669 0.30755 0.31636 Eigenvalues --- 0.32878 0.33377 0.33991 0.34340 0.34555 Eigenvalues --- 0.34572 0.34615 0.34741 0.34974 0.35131 Eigenvalues --- 0.35473 0.35500 0.35518 0.35582 0.35632 Eigenvalues --- 0.35718 0.35768 0.35938 0.36119 0.36304 Eigenvalues --- 0.37104 0.39827 0.40670 0.42064 0.42575 Eigenvalues --- 0.43012 0.43497 0.44489 0.46056 0.46363 Eigenvalues --- 0.46754 0.47003 0.47388 0.47517 0.47661 Eigenvalues --- 0.48104 0.49277 0.50008 0.50928 0.52501 Eigenvalues --- 0.53240 0.53313 0.54808 0.56866 0.60844 Eigenvalues --- 0.64089 0.66657 1.29701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.37150043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51700 0.48300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00630 0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 0.00000 -0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89365 -0.00000 0.00000 -0.00000 0.00000 -2.89365 D6 -0.81477 -0.00000 0.00000 -0.00000 0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 -0.00001 0.00000 -0.00001 -1.02080 D11 1.05556 -0.00000 -0.00001 0.00000 -0.00001 1.05556 D12 3.12571 -0.00000 -0.00001 0.00000 -0.00001 3.12571 D13 1.96476 -0.00000 -0.00002 0.00000 -0.00001 1.96475 D14 -2.24206 -0.00000 -0.00001 0.00000 -0.00001 -2.24207 D15 -0.17191 -0.00000 -0.00001 0.00000 -0.00001 -0.17192 D16 -0.02037 0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00001 -0.00000 0.00000 -3.01886 D19 0.12920 -0.00000 0.00001 -0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 -0.00001 0.00000 -0.00001 -0.92123 D31 1.23035 -0.00000 -0.00001 0.00000 -0.00001 1.23034 D32 -3.00301 -0.00000 -0.00001 0.00000 -0.00001 -3.00301 D33 -2.98724 -0.00000 -0.00001 0.00000 -0.00001 -2.98725 D34 -0.83568 -0.00000 -0.00001 0.00000 -0.00001 -0.83568 D35 1.21416 -0.00000 -0.00001 0.00000 -0.00001 1.21415 D36 1.17270 -0.00000 -0.00001 0.00000 -0.00001 1.17269 D37 -2.95892 -0.00000 -0.00001 0.00000 -0.00001 -2.95893 D38 -0.90909 -0.00000 -0.00001 -0.00000 -0.00001 -0.90909 D39 1.29166 0.00000 -0.00000 0.00000 -0.00000 1.29166 D40 -0.78880 -0.00000 -0.00000 0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 -0.00000 0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 0.00000 -0.00000 -0.85197 D45 -0.83171 -0.00000 -0.00000 0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 0.00000 -0.00000 -2.91218 D47 1.26028 -0.00000 -0.00000 0.00000 -0.00000 1.26027 D48 -3.03994 -0.00000 -0.00000 0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00001 0.00000 -0.00000 -1.95412 D52 -0.93338 0.00000 -0.00000 0.00000 -0.00000 -0.93338 D53 2.21033 0.00000 -0.00000 0.00000 -0.00000 2.21033 D54 1.10778 0.00000 -0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 -0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 0.00000 -0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 -0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 -0.00000 0.00000 0.00000 1.02958 D60 -3.12668 -0.00000 -0.00000 0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 -0.00000 0.00000 0.00000 -1.03747 D63 1.86218 -0.00000 0.00000 -0.00000 0.00000 1.86218 D64 -1.28076 -0.00000 0.00000 0.00000 0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 -0.00000 0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 0.00000 0.00000 0.88198 D67 -0.17275 -0.00000 0.00000 -0.00000 0.00000 -0.17275 D68 2.96750 -0.00000 -0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95473 -0.00000 -0.00001 -0.00000 -0.00001 -2.95475 D90 0.18701 -0.00000 -0.00001 -0.00000 -0.00001 0.18700 D91 0.19560 -0.00000 -0.00001 -0.00000 -0.00002 0.19558 D92 -2.94584 -0.00000 -0.00001 -0.00000 -0.00002 -2.94586 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 -0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.626572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752663 -1.558267 2.612187 2 9 0 -3.552796 -0.913477 1.744691 3 9 0 -6.942275 -0.983774 -1.480279 4 8 0 -0.784729 0.299802 -1.228688 5 7 0 -2.195085 2.003851 0.780044 6 7 0 1.567062 -1.040569 0.239573 7 7 0 -1.987682 2.740472 -0.330785 8 7 0 -3.818704 3.468486 0.764010 9 7 0 8.690411 0.793386 -1.725977 10 6 0 -1.505636 -0.182738 -0.121264 11 6 0 -0.868712 -1.542329 0.286340 12 6 0 -1.380651 0.832183 1.040502 13 6 0 -2.976782 -0.398524 -0.489475 14 6 0 -0.781413 -2.492651 -0.910496 15 6 0 0.496269 -1.355256 0.897785 16 6 0 -3.934131 -0.758530 0.456865 17 6 0 -3.422978 -0.244137 -1.802621 18 6 0 2.665673 -0.935740 1.068862 19 6 0 -5.270531 -0.961035 0.160298 20 6 0 -4.755766 -0.438704 -2.154003 21 6 0 -3.296024 2.440592 1.410799 22 6 0 2.411260 -1.178436 2.391188 23 6 0 -5.654893 -0.793801 -1.161578 24 6 0 3.970061 -0.574375 0.482548 25 6 0 -2.984950 3.607713 -0.295425 26 6 0 5.154749 -0.667858 1.224759 27 6 0 4.028585 -0.127909 -0.843761 28 6 0 6.371124 -0.314945 0.662402 29 6 0 5.240769 0.225989 -1.417031 30 6 0 6.415558 0.134382 -0.662838 31 6 0 7.675690 0.499451 -1.251992 32 1 0 -1.522904 -1.974276 1.051100 33 1 0 -0.335061 1.139777 1.120130 34 1 0 -1.708659 0.407007 1.988987 35 1 0 -0.118682 -2.072779 -1.667820 36 1 0 -1.769873 -2.649072 -1.348419 37 1 0 -0.384393 -3.458548 -0.591181 38 1 0 -1.020723 1.236769 -1.346072 39 1 0 -2.697593 0.027151 -2.560607 40 1 0 -5.980163 -1.235953 0.930339 41 1 0 -5.099539 -0.319840 -3.174289 42 1 0 -3.663213 1.988294 2.321591 43 1 0 3.089873 -1.147480 3.230598 44 1 0 -3.107223 4.364432 -1.056842 45 1 0 5.132884 -1.030676 2.246656 46 1 0 3.110567 -0.060665 -1.415572 47 1 0 7.286360 -0.390387 1.238579 48 1 0 5.283800 0.573810 -2.443038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439063 0.000000 3 F 8.734437 4.679096 0.000000 4 O 4.535231 4.239720 6.294938 0.000000 5 N 4.973394 3.359275 6.047378 2.987958 0.000000 6 N 2.561357 5.338022 8.681586 3.079498 4.869738 7 N 5.886402 4.484254 6.303915 2.865344 1.348914 8 N 7.041406 4.498226 5.883549 4.818341 2.186676 9 N 9.346538 12.839588 15.735296 9.501010 11.235630 10 C 3.803123 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349889 2.386590 3.818167 12 C 3.568679 2.874270 6.370534 2.405780 1.450499 13 C 4.987391 2.363994 4.129085 2.416442 2.827390 14 C 3.954208 4.150227 6.368484 2.810525 5.007487 15 C 1.745315 4.160210 7.818256 2.983633 4.305909 16 C 5.220251 1.352006 3.584996 3.725572 3.280163 17 C 6.217189 3.612242 3.610599 2.754201 3.637490 18 C 2.535547 6.255126 9.940478 4.325573 5.687845 19 C 6.530490 2.337344 2.342379 4.862243 4.316596 20 C 7.369720 4.107598 2.351984 4.143758 4.596933 21 C 5.816018 3.380413 5.777522 4.225692 1.341887 22 C 1.715825 6.004842 10.124957 5.050053 5.825902 23 C 7.475458 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635534 11.095016 5.128406 6.689153 25 C 7.007946 4.992563 6.176250 4.080959 2.086359 26 C 4.700654 8.726511 12.399799 6.498705 7.832998 27 C 4.972038 8.049506 11.022588 4.847587 6.776076 28 C 6.075740 10.000689 13.501297 7.427003 8.875280 29 C 6.289775 9.413908 12.243125 6.028893 7.954864 30 C 6.757161 10.308360 13.429452 7.224381 8.928605 31 C 8.191117 11.707066 14.694795 8.462807 10.189435 32 H 2.790745 2.393079 6.062884 3.303600 4.043611 33 H 3.269376 3.867784 7.411267 2.534701 2.078935 34 H 3.210729 2.281272 6.431238 3.349414 2.061084 35 H 4.398002 4.978189 6.912491 2.503118 5.188680 36 H 4.820730 3.969690 5.435471 3.111383 5.134282 37 H 3.894295 4.687480 7.065467 3.832999 5.915798 38 H 5.159935 4.537375 6.325631 0.973334 2.547138 39 H 6.416823 4.489070 4.495154 2.346784 3.914053 40 H 6.947190 2.580557 2.607744 5.832022 4.984550 41 H 8.322576 5.190490 2.589624 4.773563 5.428826 42 H 5.671199 2.960621 5.834351 4.872490 2.128852 43 H 2.452291 6.810854 11.084366 6.082138 6.623208 44 H 7.964851 5.991949 6.594713 4.684520 3.127058 45 H 4.426997 8.700963 12.637315 6.990447 8.065881 46 H 4.901568 7.423945 10.095343 3.916401 6.101876 47 H 6.777901 10.863567 14.498219 8.467954 9.789812 48 H 7.115634 9.891134 12.362439 6.194899 8.268433 6 7 8 9 10 6 N 0.000000 7 N 5.220899 0.000000 8 N 7.043655 2.254157 0.000000 9 N 7.613729 10.943462 13.032043 0.000000 10 C 3.210537 2.970089 4.411965 10.367608 0.000000 11 C 2.487357 4.469376 5.834285 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444194 1.547703 13 C 4.646531 3.294966 4.151364 11.792920 1.531801 14 C 2.991076 5.401549 6.896685 10.058751 2.546190 15 C 1.295712 4.945138 6.473436 8.868187 2.533946 16 C 5.512702 4.080695 4.239731 12.905514 2.561904 17 C 5.450262 3.624123 4.530758 12.157981 2.550868 18 C 1.380455 6.093214 7.844570 6.862832 4.402639 19 C 6.838514 4.971863 4.700312 14.196616 3.854796 20 C 6.787459 4.592774 4.965785 13.509290 3.841990 21 C 6.094247 2.198818 1.322156 12.499090 3.526268 22 C 2.315410 6.489812 7.940657 7.763174 4.758771 23 C 7.360757 5.160402 5.024597 14.443872 4.321109 24 C 2.459833 6.866180 8.780023 5.387955 5.522792 25 C 6.527906 1.322082 1.355335 12.094667 4.072619 26 C 3.739118 8.065405 9.891637 4.831457 6.812330 27 C 2.840010 6.684776 8.780600 4.833188 5.581453 28 C 4.876918 8.954978 10.870017 3.508823 7.916752 29 C 4.224291 7.730011 9.866346 3.509617 6.881864 30 C 5.069790 8.804340 10.857820 2.596056 7.946017 31 C 6.473930 9.962508 12.041617 1.157893 9.275812 32 H 3.328404 4.935026 5.914117 10.940014 2.141108 33 H 3.024460 2.720025 4.205410 9.469923 2.158785 34 H 3.985758 3.302160 3.914782 11.049474 2.200495 35 H 2.746878 5.333687 7.092925 9.263822 2.808511 36 H 4.030402 5.489099 6.788563 11.018648 2.767406 37 H 3.216357 6.408291 7.849512 10.085572 3.494129 38 H 3.794360 2.055953 4.154721 9.728670 1.936568 39 H 5.212324 3.583042 4.914545 11.444228 2.723088 40 H 7.581289 5.774279 5.179895 15.046593 4.715562 41 H 7.524459 5.209096 5.612678 13.910413 4.717616 42 H 6.392541 3.226186 2.154345 13.054602 3.916128 43 H 3.358067 7.319917 8.667158 7.726617 5.769264 44 H 7.262484 2.101851 2.150449 12.344402 4.910921 45 H 4.091891 8.459742 10.127765 5.636046 7.099014 46 H 2.466197 5.917371 8.075907 5.653354 4.795776 47 H 5.842184 9.913276 11.765991 3.487301 8.898960 48 H 4.859708 7.875943 10.075707 3.488178 7.215223 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885842 3.860299 2.489180 0.000000 16 C 3.168629 3.064516 1.393441 3.849219 4.492097 17 C 3.545889 3.662364 1.395449 3.581838 4.887461 18 C 3.670446 4.415777 5.878292 4.268985 2.216207 19 C 4.441823 4.372820 2.449471 4.862574 5.827116 20 C 4.720429 4.817823 2.436606 4.643327 6.143073 21 C 4.797906 2.528390 3.431258 6.004045 5.390096 22 C 3.914207 4.499502 6.159340 4.777179 2.434893 23 C 5.056113 5.075640 2.789309 5.167198 6.510991 24 C 4.938538 5.560560 7.016721 5.310071 3.584610 25 C 5.598200 3.473046 4.010942 6.515238 6.178487 26 C 6.158523 6.707870 8.314621 6.567130 4.720261 27 C 5.221229 5.807930 7.019539 5.360274 4.125121 28 C 7.352763 7.845309 9.418978 7.640366 5.970894 29 C 6.584390 7.088733 8.293282 6.626783 5.510807 30 C 7.534779 8.010565 9.409043 7.665443 6.300202 31 C 8.918641 9.347917 10.717414 8.977298 7.720465 32 H 1.095172 2.810081 2.640100 2.160181 2.117487 33 H 2.858966 1.092801 3.454836 4.185356 2.639269 34 H 2.721108 1.089949 2.898239 4.204141 3.026219 35 H 2.159321 4.167299 3.515731 1.090433 2.734106 36 H 2.170117 4.239997 2.694324 1.092382 3.443079 37 H 2.162523 4.697370 4.011804 1.092037 2.723311 38 H 3.226649 2.447238 2.689630 3.762388 3.748967 39 H 3.730038 3.917959 2.132777 3.569876 4.906351 40 H 5.160962 5.044287 3.425997 5.656410 6.477613 41 H 5.600922 5.737748 3.423524 5.337797 6.997639 42 H 4.941334 2.861446 3.751024 6.231375 5.523391 43 H 4.949238 5.357347 7.155710 5.826234 3.494563 44 H 6.457933 4.456085 4.798403 7.242265 7.037085 45 H 6.334334 6.881220 8.582116 6.861770 4.839732 46 H 4.574549 5.196202 6.166654 4.617051 3.723190 47 H 8.290894 8.755055 10.407609 8.609703 6.866764 48 H 7.055562 7.524407 8.543949 6.966970 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767230 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398757 4.189267 6.859910 4.127166 4.809262 22 C 6.646947 7.245638 1.368274 8.002127 8.518933 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745197 1.475051 9.254290 9.116461 25 C 4.531110 4.159358 7.377926 5.128843 4.792034 26 C 9.121711 9.106149 2.508299 10.483581 10.473148 27 C 8.092846 7.513901 2.483595 9.390196 8.886965 28 C 10.316845 10.099791 3.779016 11.670375 11.478464 29 C 9.415920 8.685057 3.763031 10.695065 10.045679 30 C 10.448305 9.911567 4.266800 11.766144 11.284967 31 C 11.802146 11.137170 5.704946 13.104664 12.499394 32 H 2.764990 3.840232 4.315443 3.983076 4.804380 33 H 4.122717 4.471345 3.648945 5.449179 5.723127 34 H 2.942550 4.211790 4.667374 4.231144 5.211953 35 H 4.560613 3.778951 4.066316 5.578489 4.940559 36 H 3.393702 2.953433 5.334119 4.168968 3.801348 37 H 4.581391 4.586177 4.292226 5.538649 5.538120 38 H 3.964813 2.858732 4.913371 5.016011 4.172590 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331012 4.695805 7.083368 3.994146 5.207200 43 H 7.561845 8.280492 2.213116 8.908302 9.542030 44 H 5.405537 4.679188 8.120146 5.875537 5.195342 45 H 9.245982 9.498319 2.735570 10.610786 10.839817 46 H 7.322623 6.547570 2.671348 8.575362 7.909955 47 H 11.253711 11.133741 4.655852 12.616015 12.510984 48 H 9.754733 8.768532 4.633225 10.978479 10.094632 21 22 23 24 25 21 C 0.000000 22 C 6.828734 0.000000 23 C 4.758433 8.822296 0.000000 24 C 7.921342 2.537254 9.766833 0.000000 25 C 2.090488 7.697025 5.220359 8.152747 0.000000 26 C 9.006255 3.024563 11.070628 1.401107 9.319129 27 C 8.082706 3.766197 9.711548 1.400661 7.965251 28 C 10.080021 4.406228 12.172974 2.421726 10.190231 29 C 9.261637 4.947834 10.946263 2.421504 8.964180 30 C 10.194773 5.204322 12.116354 2.791899 10.028388 31 C 11.455872 6.618331 13.393473 4.230062 11.145652 32 H 4.771205 4.231647 4.833508 5.696985 5.925311 33 H 3.247139 3.812083 6.102912 4.677488 3.887984 34 H 2.643766 4.432733 5.190450 5.956536 4.134245 35 H 6.320120 4.865799 5.704533 4.856657 6.508991 36 H 5.987245 5.799078 4.309329 6.372100 6.460075 37 H 6.876436 4.680717 5.933329 5.332224 7.535411 38 H 3.771806 5.619504 5.062883 5.615337 3.253217 39 H 4.685604 7.216238 3.372961 7.353927 4.246651 40 H 4.577382 8.517826 2.162733 9.982242 5.825367 41 H 5.647626 9.387429 2.141042 9.782377 5.308957 42 H 1.081177 6.850711 4.882552 8.259311 3.151401 43 H 7.547556 1.079854 9.792202 2.941931 8.482227 44 H 3.134655 8.547862 5.754039 8.766384 1.080431 45 H 9.153953 2.729462 11.315843 2.161584 9.688966 46 H 7.435661 4.028631 8.799732 2.146040 7.201879 47 H 10.955863 5.071108 13.168125 3.406358 11.128242 48 H 9.589072 5.889957 11.098085 3.406361 9.065817 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806462 6.149683 8.075899 7.528619 8.390661 33 H 5.780701 4.950283 6.877401 6.193712 7.054122 34 H 6.988973 6.420792 8.219728 7.741336 8.550403 35 H 6.176559 4.654183 7.116003 5.837032 6.969780 36 H 7.648323 6.342954 8.704447 7.577585 8.672884 37 H 6.462791 5.534557 7.555840 6.774975 7.691138 38 H 6.955086 5.254539 7.815445 6.342948 7.548532 39 H 8.744787 6.943564 9.630496 8.022774 9.309272 40 H 11.153281 10.224981 12.388476 11.556676 12.572587 41 H 11.163474 9.422890 12.095302 10.502755 11.794540 42 H 9.274408 8.582630 10.428123 9.816513 10.673586 43 H 2.918414 4.303615 4.249159 5.302191 5.278465 44 H 9.939307 8.434826 10.709408 9.324453 10.427460 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408316 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379088 3.333626 0.000000 34 H 9.928671 2.566056 1.782873 0.000000 35 H 8.218365 3.061711 4.259109 4.695701 0.000000 36 H 9.956966 2.504803 4.744239 4.525665 1.777798 37 H 9.003742 2.489249 4.906691 4.832542 1.774855 38 H 8.728121 4.038494 2.561580 3.504908 3.445332 39 H 10.466162 4.293022 4.513017 4.671305 3.443481 40 H 13.937594 4.519609 6.127585 4.697425 6.465886 41 H 12.944998 5.777837 6.578205 6.219791 5.491010 42 H 11.981564 4.679427 3.638693 2.536016 6.706074 43 H 6.620855 5.168318 4.627720 5.194606 5.928364 44 H 11.456325 6.865327 4.777289 5.185969 7.123368 45 H 4.587777 6.827829 5.989854 6.995715 6.632349 46 H 4.602265 5.587077 4.443332 5.919010 3.813172 47 H 2.673263 8.952484 7.774412 9.061419 8.130943 48 H 2.673062 8.064301 6.677430 8.280407 6.065658 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957397 4.797997 0.000000 39 H 3.080947 4.623812 2.397950 0.000000 40 H 4.991611 6.210282 5.991031 4.955543 0.000000 41 H 4.454862 6.225475 4.733091 2.503269 4.296828 42 H 6.209579 6.993068 4.582499 5.349239 4.207090 43 H 6.843925 5.658406 6.597541 8.271190 9.357595 44 H 7.145822 8.296365 3.770864 4.608808 6.600529 45 H 7.949329 6.662449 7.477693 9.249063 11.192616 46 H 5.524768 4.943680 4.330788 5.920603 9.461817 47 H 9.685534 8.461801 8.850744 10.690532 13.297016 48 H 7.831952 7.198451 6.433495 8.000955 11.896713 41 42 43 44 45 41 H 0.000000 42 H 6.131493 0.000000 43 H 10.429479 7.500903 0.000000 44 H 5.513195 4.167609 9.336344 0.000000 45 H 11.601484 9.300061 2.270612 10.388439 0.000000 46 H 8.400364 8.003044 4.771634 7.640097 4.294486 47 H 13.148722 11.257184 4.706573 11.657779 2.462448 48 H 10.447348 10.234818 6.321890 9.311263 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985390556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000479 -0.000003120 -0.000001931 2 9 0.000000317 -0.000002412 -0.000000531 3 9 -0.000000168 0.000001245 -0.000000132 4 8 -0.000000186 0.000001432 0.000000573 5 7 -0.000000109 -0.000001095 0.000002901 6 7 0.000000041 -0.000000199 -0.000001373 7 7 -0.000000299 0.000000123 0.000003678 8 7 -0.000000163 -0.000001254 0.000004889 9 7 -0.000000358 0.000002736 -0.000000066 10 6 -0.000000051 0.000000011 0.000000123 11 6 0.000000170 -0.000000433 -0.000001607 12 6 0.000000050 -0.000001393 0.000001304 13 6 -0.000000080 0.000000332 0.000000028 14 6 0.000000059 0.000001028 -0.000002802 15 6 0.000000248 -0.000001103 -0.000001604 16 6 0.000000154 -0.000000868 -0.000000303 17 6 -0.000000186 0.000001890 0.000000340 18 6 0.000000225 -0.000001120 -0.000001375 19 6 0.000000095 -0.000000617 -0.000000310 20 6 -0.000000250 0.000002243 0.000000203 21 6 0.000000077 -0.000002023 0.000003565 22 6 0.000000404 -0.000002761 -0.000001610 23 6 -0.000000096 0.000000965 -0.000000060 24 6 0.000000144 -0.000000301 -0.000001136 25 6 -0.000000287 0.000000164 0.000004896 26 6 0.000000207 -0.000001153 -0.000001401 27 6 -0.000000139 0.000001335 -0.000000573 28 6 0.000000090 -0.000000425 -0.000001012 29 6 -0.000000358 0.000002152 -0.000000391 30 6 -0.000000232 0.000001240 -0.000000534 31 6 0.000000100 0.000002180 -0.000000492 32 1 0.000000292 -0.000001412 -0.000002086 33 1 0.000000052 -0.000001410 0.000001551 34 1 0.000000249 -0.000002563 0.000000833 35 1 -0.000000078 0.000001995 -0.000002391 36 1 0.000000015 0.000001486 -0.000002872 37 1 0.000000174 0.000000666 -0.000004042 38 1 -0.000000280 0.000001536 0.000001755 39 1 -0.000000374 0.000002877 0.000000516 40 1 0.000000209 -0.000001605 -0.000000570 41 1 -0.000000420 0.000003447 0.000000414 42 1 0.000000177 -0.000003100 0.000003043 43 1 0.000000530 -0.000003717 -0.000001710 44 1 -0.000000491 0.000001025 0.000005838 45 1 0.000000389 -0.000002398 -0.000001867 46 1 -0.000000194 0.000001972 -0.000000375 47 1 0.000000229 -0.000001001 -0.000001369 48 1 -0.000000373 0.000003404 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005838 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000058 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= -3.55D-11 DEPred=-1.63D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00169 0.00260 0.00376 0.00513 0.00594 Eigenvalues --- 0.00916 0.00984 0.01263 0.01499 0.01515 Eigenvalues --- 0.01618 0.01845 0.01956 0.02092 0.02112 Eigenvalues --- 0.02148 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02202 0.02210 0.02222 0.02239 0.02256 Eigenvalues --- 0.02273 0.02279 0.02290 0.02339 0.02483 Eigenvalues --- 0.02509 0.02682 0.02743 0.02817 0.04055 Eigenvalues --- 0.04877 0.05208 0.05321 0.05630 0.05642 Eigenvalues --- 0.05726 0.05786 0.06296 0.06666 0.07021 Eigenvalues --- 0.07819 0.08294 0.08396 0.09257 0.12521 Eigenvalues --- 0.14562 0.14859 0.15855 0.15957 0.15980 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16029 0.16072 0.16127 0.16314 0.17230 Eigenvalues --- 0.17698 0.19671 0.20436 0.21460 0.22025 Eigenvalues --- 0.22492 0.22766 0.23435 0.23965 0.24109 Eigenvalues --- 0.24318 0.24453 0.24899 0.24997 0.25176 Eigenvalues --- 0.25411 0.25779 0.25995 0.26834 0.27766 Eigenvalues --- 0.28288 0.29379 0.29709 0.30693 0.31580 Eigenvalues --- 0.32812 0.33262 0.33987 0.34343 0.34533 Eigenvalues --- 0.34574 0.34601 0.34706 0.34994 0.35137 Eigenvalues --- 0.35472 0.35497 0.35507 0.35573 0.35634 Eigenvalues --- 0.35715 0.35774 0.35939 0.36115 0.36301 Eigenvalues --- 0.37093 0.39815 0.40594 0.42098 0.42563 Eigenvalues --- 0.42979 0.43432 0.44481 0.46036 0.46295 Eigenvalues --- 0.46753 0.46895 0.47373 0.47518 0.47661 Eigenvalues --- 0.48090 0.49151 0.50053 0.50563 0.52396 Eigenvalues --- 0.53096 0.53305 0.54795 0.56856 0.60781 Eigenvalues --- 0.64405 0.66156 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.85862930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69427504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00001 -0.00001 3.12619 D5 -2.89365 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05556 0.00000 0.00000 -0.00000 -0.00000 1.05556 D12 3.12571 0.00000 0.00000 -0.00000 -0.00000 3.12571 D13 1.96475 0.00000 0.00000 -0.00001 -0.00001 1.96474 D14 -2.24207 0.00000 0.00000 -0.00001 -0.00001 -2.24208 D15 -0.17192 0.00000 0.00000 -0.00001 -0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12921 0.00000 0.00000 0.00001 0.00001 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00000 0.00000 -0.92122 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00301 0.00000 0.00000 0.00000 0.00000 -3.00301 D33 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 -0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 0.00000 0.00000 -2.95892 D38 -0.90909 0.00000 0.00000 0.00000 0.00000 -0.90909 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93338 -0.00000 0.00000 -0.00000 -0.00000 -0.93338 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02958 -0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86218 0.00000 0.00000 0.00001 0.00001 1.86219 D64 -1.28076 0.00000 0.00000 0.00001 0.00001 -1.28075 D65 -2.25826 0.00000 0.00000 0.00001 0.00001 -2.25825 D66 0.88198 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17275 0.00000 0.00000 0.00001 0.00001 -0.17274 D68 2.96750 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00001 0.00001 -3.12610 D87 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13865 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95475 0.00000 0.00000 0.00010 0.00010 -2.95465 D90 0.18700 0.00000 0.00000 0.00010 0.00010 0.18710 D91 0.19558 0.00000 0.00000 0.00011 0.00011 0.19569 D92 -2.94586 0.00000 0.00000 0.00011 0.00011 -2.94575 D93 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02210 0.00000 0.00000 0.00001 0.00001 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00001 0.00001 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00001 -0.00001 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00001 -0.00001 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.940586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752664 -1.558256 2.612198 2 9 0 -3.552792 -0.913456 1.744703 3 9 0 -6.942280 -0.983783 -1.480257 4 8 0 -0.784729 0.299780 -1.228697 5 7 0 -2.195076 2.003857 0.780016 6 7 0 1.567060 -1.040571 0.239580 7 7 0 -1.987669 2.740466 -0.330822 8 7 0 -3.818697 3.468490 0.763957 9 7 0 8.690404 0.793414 -1.725965 10 6 0 -1.505635 -0.182745 -0.121265 11 6 0 -0.868713 -1.542332 0.286353 12 6 0 -1.380645 0.832190 1.040488 13 6 0 -2.976783 -0.398532 -0.489470 14 6 0 -0.781415 -2.492666 -0.910474 15 6 0 0.496268 -1.355255 0.897796 16 6 0 -3.934129 -0.758524 0.456876 17 6 0 -3.422981 -0.244159 -1.802617 18 6 0 2.665672 -0.935739 1.068867 19 6 0 -5.270531 -0.961030 0.160315 20 6 0 -4.755771 -0.438726 -2.153993 21 6 0 -3.296018 2.440604 1.410760 22 6 0 2.411261 -1.178428 2.391195 23 6 0 -5.654896 -0.793810 -1.161563 24 6 0 3.970059 -0.574373 0.482553 25 6 0 -2.984938 3.607706 -0.295476 26 6 0 5.154761 -0.667968 1.224725 27 6 0 4.028566 -0.127791 -0.843718 28 6 0 6.371136 -0.315048 0.662371 29 6 0 5.240749 0.226116 -1.416986 30 6 0 6.415553 0.134398 -0.662829 31 6 0 7.675684 0.499474 -1.251982 32 1 0 -1.522905 -1.974271 1.051118 33 1 0 -0.335054 1.139782 1.120110 34 1 0 -1.708653 0.407027 1.988979 35 1 0 -0.118683 -2.072803 -1.667802 36 1 0 -1.769876 -2.649091 -1.348395 37 1 0 -0.384396 -3.458561 -0.591149 38 1 0 -1.020718 1.236747 -1.346090 39 1 0 -2.697597 0.027118 -2.560609 40 1 0 -5.980162 -1.235936 0.930361 41 1 0 -5.099546 -0.319873 -3.174280 42 1 0 -3.663211 1.988317 2.321556 43 1 0 3.089877 -1.147459 3.230603 44 1 0 -3.107209 4.364416 -1.056903 45 1 0 5.132907 -1.030886 2.246588 46 1 0 3.110536 -0.060463 -1.415501 47 1 0 7.286384 -0.390578 1.238517 48 1 0 5.283767 0.574028 -2.442962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439062 0.000000 3 F 8.734436 4.679096 0.000000 4 O 4.535235 4.239720 6.294938 0.000000 5 N 4.973401 3.359276 6.047378 2.987957 0.000000 6 N 2.561358 5.338018 8.681586 3.079495 4.869731 7 N 5.886408 4.484257 6.303919 2.865343 1.348914 8 N 7.041414 4.498224 5.883537 4.818335 2.186676 9 N 9.346535 12.839579 15.735298 9.501005 11.235603 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349890 2.386590 3.818167 12 C 3.568685 2.874269 6.370533 2.405780 1.450499 13 C 4.987392 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150229 6.368488 2.810522 5.007486 15 C 1.745315 4.160208 7.818256 2.983633 4.305908 16 C 5.220251 1.352006 3.584996 3.725572 3.280164 17 C 6.217190 3.612242 3.610599 2.754202 3.637489 18 C 2.535547 6.255122 9.940477 4.325573 5.687841 19 C 6.530489 2.337343 2.342379 4.862244 4.316597 20 C 7.369721 4.107598 2.351984 4.143759 4.596932 21 C 5.816027 3.380410 5.777511 4.225687 1.341887 22 C 1.715825 6.004839 10.124957 5.050057 5.825905 23 C 7.475458 3.588807 1.339781 4.991890 4.854588 24 C 3.981839 7.635528 11.095016 5.128404 6.689143 25 C 7.007953 4.992564 6.176247 4.080955 2.086360 26 C 4.700654 8.726519 12.399801 6.498720 7.833040 27 C 4.972034 8.049484 11.022584 4.847560 6.775998 28 C 6.075740 10.000694 13.501300 7.427015 8.875310 29 C 6.289770 9.413887 12.243122 6.028869 7.954789 30 C 6.757158 10.308352 13.429453 7.224376 8.928583 31 C 8.191114 11.707057 14.694796 8.462802 10.189411 32 H 2.790745 2.393080 6.062883 3.303599 4.043614 33 H 3.269383 3.867783 7.411267 2.534701 2.078935 34 H 3.210735 2.281271 6.431237 3.349415 2.061084 35 H 4.398000 4.978191 6.912497 2.503115 5.188678 36 H 4.820729 3.969695 5.435476 3.111379 5.134282 37 H 3.894290 4.687483 7.065471 3.832997 5.915798 38 H 5.159939 4.537376 6.325634 0.973334 2.547136 39 H 6.416825 4.489070 4.495154 2.346784 3.914051 40 H 6.947188 2.580557 2.607744 5.832022 4.984551 41 H 8.322577 5.190490 2.589624 4.773564 5.428824 42 H 5.671209 2.960615 5.834334 4.872485 2.128852 43 H 2.452293 6.810852 11.084366 6.082140 6.623209 44 H 7.964858 5.991951 6.594713 4.684516 3.127059 45 H 4.426999 8.700980 12.637315 6.990472 8.065968 46 H 4.901561 7.423910 10.095337 3.916346 6.101740 47 H 6.777903 10.863580 14.498224 8.467975 9.789873 48 H 7.115629 9.891104 12.362435 6.194861 8.268318 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043648 2.254156 0.000000 9 N 7.613731 10.943431 13.032012 0.000000 10 C 3.210534 2.970090 4.411960 10.367601 0.000000 11 C 2.487357 4.469377 5.834282 10.043996 1.555731 12 C 3.582967 2.427032 3.601478 10.444175 1.547703 13 C 4.646529 3.294969 4.151356 11.792917 1.531801 14 C 2.991077 5.401548 6.896679 10.058762 2.546189 15 C 1.295712 4.945137 6.473434 8.868188 2.533946 16 C 5.512699 4.080699 4.239725 12.905508 2.561904 17 C 5.450261 3.624126 4.530746 12.157982 2.550868 18 C 1.380455 6.093210 7.844568 6.862831 4.402638 19 C 6.838513 4.971867 4.700303 14.196613 3.854796 20 C 6.787459 4.592777 4.965771 13.509292 3.841990 21 C 6.094241 2.198818 1.322156 12.499064 3.526264 22 C 2.315411 6.489814 7.940663 7.763169 4.758773 23 C 7.360756 5.160406 5.024585 14.443872 4.321109 24 C 2.459833 6.866168 8.780014 5.387954 5.522789 25 C 6.527898 1.322082 1.355335 12.094633 4.072617 26 C 3.739110 8.065449 9.891691 4.831457 6.812343 27 C 2.840020 6.684688 8.780512 4.833188 5.581428 28 C 4.876913 8.955011 10.870058 3.508823 7.916761 29 C 4.224298 7.729925 9.866259 3.509617 6.881843 30 C 5.069790 8.804315 10.857797 2.596056 7.946011 31 C 6.473931 9.962479 12.041589 1.157893 9.275806 32 H 3.328404 4.935029 5.914116 10.940016 2.141108 33 H 3.024452 2.720024 4.205412 9.469900 2.158785 34 H 3.985753 3.302160 3.914782 11.049456 2.200495 35 H 2.746878 5.333684 7.092918 9.263832 2.808511 36 H 4.030402 5.489099 6.788556 11.018659 2.767405 37 H 3.216360 6.408291 7.849507 10.085588 3.494129 38 H 3.794354 2.055951 4.154716 9.728655 1.936569 39 H 5.212324 3.583044 4.914534 11.444230 2.723089 40 H 7.581287 5.774284 5.179888 15.046589 4.715561 41 H 7.524459 5.209099 5.612663 13.910419 4.717616 42 H 6.392536 3.226186 2.154345 13.054579 3.916123 43 H 3.358067 7.319917 8.667163 7.726607 5.769266 44 H 7.262475 2.101851 2.150449 12.344366 4.910920 45 H 4.091875 8.459832 10.127872 5.636048 7.099037 46 H 2.466216 5.917215 8.075755 5.653354 4.795731 47 H 5.842177 9.913340 11.766071 3.487300 8.898977 48 H 4.859720 7.875810 10.075569 3.488178 7.215190 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063051 0.000000 15 C 1.507327 2.885841 3.860299 2.489180 0.000000 16 C 3.168629 3.064515 1.393441 3.849221 4.492096 17 C 3.545890 3.662364 1.395449 3.581840 4.887461 18 C 3.670445 4.415774 5.878291 4.268984 2.216207 19 C 4.441823 4.372820 2.449471 4.862578 5.827114 20 C 4.720429 4.817822 2.436606 4.643330 6.143074 21 C 4.797904 2.528389 3.431251 6.004041 5.390094 22 C 3.914207 4.499505 6.159341 4.777177 2.434894 23 C 5.056114 5.075640 2.789309 5.167202 6.510990 24 C 4.938538 5.560552 7.016720 5.310073 3.584609 25 C 5.598199 3.473046 4.010941 6.515235 6.178485 26 C 6.158514 6.707902 8.314630 6.567098 4.720254 27 C 5.221239 5.807871 7.019523 5.360318 4.125126 28 C 7.352757 7.845332 9.418985 7.640343 5.970890 29 C 6.584398 7.088678 8.293268 6.626823 5.510811 30 C 7.534780 8.010549 9.409040 7.665451 6.300202 31 C 8.918642 9.347899 10.717411 8.977308 7.720465 32 H 1.095172 2.810084 2.640099 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185355 2.639267 34 H 2.721109 1.089949 2.898239 4.204143 3.026218 35 H 2.159321 4.167297 3.515734 1.090433 2.734105 36 H 2.170117 4.239997 2.694326 1.092382 3.443079 37 H 2.162523 4.697371 4.011806 1.092037 2.723311 38 H 3.226648 2.447237 2.689633 3.762386 3.748966 39 H 3.730038 3.917958 2.132777 3.569876 4.906352 40 H 5.160962 5.044287 3.425997 5.656414 6.477611 41 H 5.600923 5.737747 3.423524 5.337800 6.997640 42 H 4.941331 2.861446 3.751014 6.231371 5.523390 43 H 4.949239 5.357348 7.155710 5.826233 3.494563 44 H 6.457932 4.456085 4.798402 7.242261 7.037083 45 H 6.334315 6.881286 8.582130 6.861709 4.839719 46 H 4.574568 5.196096 6.166626 4.617136 3.723201 47 H 8.290884 8.755099 10.407621 8.609664 6.866757 48 H 7.055577 7.524325 8.543927 6.967034 6.148410 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630484 6.767230 0.000000 19 C 1.383808 2.789345 7.988080 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398750 4.189256 6.859908 4.127157 4.809250 22 C 6.646946 7.245640 1.368274 8.002126 8.518934 23 C 2.362546 2.386317 8.615498 1.386744 1.385435 24 C 7.906375 7.745197 1.475051 9.254287 9.116462 25 C 4.531110 4.159354 7.377922 5.128842 4.792030 26 C 9.121717 9.106156 2.508298 10.483586 10.473153 27 C 8.092830 7.513893 2.483595 9.390185 8.886961 28 C 10.316850 10.099797 3.779015 11.670379 11.478469 29 C 9.415905 8.685049 3.763030 10.695055 10.045675 30 C 10.448300 9.911567 4.266799 11.766141 11.284968 31 C 11.802141 11.137170 5.704945 13.104661 12.499397 32 H 2.764990 3.840231 4.315442 3.983075 4.804379 33 H 4.122716 4.471345 3.648941 5.449179 5.723127 34 H 2.942549 4.211789 4.667370 4.231142 5.211952 35 H 4.560616 3.778955 4.066313 5.578494 4.940564 36 H 3.393706 2.953434 5.334118 4.168974 3.801351 37 H 4.581393 4.586178 4.292225 5.538653 5.538122 38 H 3.964815 2.858735 4.913368 5.016013 4.172594 39 H 3.354319 1.083662 6.547125 3.872964 2.149052 40 H 2.153685 3.871946 8.652153 1.082645 3.412905 41 H 3.838737 2.167502 8.870299 3.399977 1.083186 42 H 3.331001 4.695792 7.083368 3.994131 5.207184 43 H 7.561845 8.280493 2.213114 8.908302 9.542031 44 H 5.405538 4.679185 8.120142 5.875539 5.195339 45 H 9.245994 9.498328 2.735567 10.610794 10.839821 46 H 7.322595 6.547553 2.671348 8.575342 7.909945 47 H 11.253722 11.133751 4.655852 12.616023 12.510992 48 H 9.754710 8.768519 4.633224 10.978463 10.094627 21 22 23 24 25 21 C 0.000000 22 C 6.828739 0.000000 23 C 4.758422 8.822296 0.000000 24 C 7.921334 2.537252 9.766833 0.000000 25 C 2.090488 7.697029 5.220357 8.152736 0.000000 26 C 9.006304 3.024568 11.070632 1.401107 9.319180 27 C 8.082627 3.766188 9.711542 1.400661 7.965159 28 C 10.080058 4.406230 12.172977 2.421725 10.190269 29 C 9.261560 4.947826 10.946258 2.421504 8.964088 30 C 10.194752 5.204318 12.116354 2.791898 10.028362 31 C 11.455847 6.618326 13.393473 4.230061 11.145622 32 H 4.771205 4.231647 4.833507 5.696985 5.925312 33 H 3.247141 3.812086 6.102911 4.677478 3.887984 34 H 2.643767 4.432735 5.190448 5.956529 4.134246 35 H 6.320115 4.865797 5.704538 4.856658 6.508985 36 H 5.987240 5.799076 4.309334 6.372101 6.460072 37 H 6.876433 4.680714 5.933333 5.332228 7.535408 38 H 3.771801 5.619506 5.062886 5.615331 3.253214 39 H 4.685594 7.216241 3.372961 7.353928 4.246646 40 H 4.577375 8.517824 2.162733 9.982239 5.825368 41 H 5.647614 9.387431 2.141042 9.782379 5.308951 42 H 1.081177 6.850718 4.882536 8.259305 3.151402 43 H 7.547561 1.079854 9.792203 2.941926 8.482229 44 H 3.134655 8.547866 5.754039 8.766372 1.080431 45 H 9.154051 2.729476 11.315847 2.161584 9.689069 46 H 7.435525 4.028618 8.799720 2.146040 7.201717 47 H 10.955934 5.071114 13.168132 3.406358 11.128318 48 H 9.588952 5.889946 11.098077 3.406360 9.065671 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385772 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806452 6.149693 8.075892 7.528629 8.390662 33 H 5.780742 4.950207 6.877429 6.193644 7.054102 34 H 6.989002 6.420739 8.219748 7.741286 8.550388 35 H 6.176527 4.654230 7.115979 5.837075 6.969788 36 H 7.648293 6.342994 8.704424 7.577623 8.672891 37 H 6.462745 5.534623 7.555806 6.775035 7.691151 38 H 6.955111 5.254485 7.815464 6.342899 7.548519 39 H 8.744795 6.943557 9.630503 8.022768 9.309274 40 H 11.153285 10.224969 12.388479 11.556664 12.572582 41 H 11.163478 9.422890 12.095307 10.502757 11.794543 42 H 9.274456 8.582559 10.428159 9.816443 10.673568 43 H 2.918425 4.303598 4.249163 5.302173 5.278455 44 H 9.939360 8.434729 10.709449 9.324355 10.427432 45 H 1.084615 3.403695 2.134333 3.874720 3.386411 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149640 3.875324 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379066 3.333628 0.000000 34 H 9.928654 2.566060 1.782873 0.000000 35 H 8.218374 3.061711 4.259105 4.695701 0.000000 36 H 9.956975 2.504803 4.744238 4.525668 1.777798 37 H 9.003757 2.489249 4.906690 4.832545 1.774855 38 H 8.728106 4.038494 2.561578 3.504907 3.445329 39 H 10.466164 4.293021 4.513017 4.671305 3.443483 40 H 13.937590 4.519609 6.127584 4.697424 6.465890 41 H 12.945002 5.777835 6.578204 6.219790 5.491015 42 H 11.981543 4.679426 3.638697 2.536017 6.706069 43 H 6.620845 5.168320 4.627721 5.194607 5.928363 44 H 11.456292 6.865328 4.777289 5.185970 7.123362 45 H 4.587779 6.827808 5.989938 6.995778 6.632288 46 H 4.602265 5.587096 4.443198 5.918920 3.813269 47 H 2.673262 8.952473 7.774467 9.061460 8.130903 48 H 2.673062 8.064317 6.677328 8.280334 6.065728 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957395 4.797995 0.000000 39 H 3.080945 4.623811 2.397954 0.000000 40 H 4.991618 6.210286 5.991033 4.955543 0.000000 41 H 4.454865 6.225477 4.733095 2.503269 4.296828 42 H 6.209574 6.993065 4.582494 5.349228 4.207077 43 H 6.843925 5.658405 6.597541 8.271192 9.357593 44 H 7.145818 8.296361 3.770861 4.608803 6.600532 45 H 7.949270 6.662356 7.477740 9.249071 11.192623 46 H 5.524845 4.943802 4.330685 5.920587 9.461797 47 H 9.685496 8.461741 8.850780 10.690542 13.297023 48 H 7.832014 7.198546 6.433417 8.000945 11.896696 41 42 43 44 45 41 H 0.000000 42 H 6.131477 0.000000 43 H 10.429481 7.500910 0.000000 44 H 5.513190 4.167609 9.336345 0.000000 45 H 11.601485 9.300157 2.270649 10.388544 0.000000 46 H 8.400360 8.002921 4.771611 7.639928 4.294485 47 H 13.148728 11.257253 4.706585 11.657859 2.462451 48 H 10.447348 10.234709 6.321868 9.311105 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486200 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893679 0.0618307 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2992101279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003182 -0.000001941 2 9 0.000000320 -0.000002448 -0.000000532 3 9 -0.000000125 0.000001250 -0.000000136 4 8 -0.000000216 0.000001495 0.000000546 5 7 -0.000000226 -0.000001091 0.000002636 6 7 0.000000139 -0.000000158 -0.000001288 7 7 -0.000000110 0.000000274 0.000003763 8 7 -0.000000184 -0.000001173 0.000004925 9 7 -0.000000301 0.000002760 -0.000000116 10 6 -0.000000011 0.000000080 0.000000050 11 6 0.000000154 -0.000000360 -0.000001630 12 6 0.000000150 -0.000001350 0.000001324 13 6 0.000000002 0.000000338 0.000000055 14 6 0.000000063 0.000000971 -0.000002824 15 6 0.000000154 -0.000001141 -0.000001541 16 6 0.000000126 -0.000000895 -0.000000235 17 6 -0.000000241 0.000001893 0.000000262 18 6 0.000000358 -0.000001024 -0.000001283 19 6 0.000000096 -0.000000619 -0.000000319 20 6 -0.000000264 0.000002225 0.000000210 21 6 0.000000014 -0.000001959 0.000003596 22 6 0.000000410 -0.000002781 -0.000001809 23 6 -0.000000118 0.000000971 -0.000000094 24 6 0.000000071 -0.000000360 -0.000001119 25 6 -0.000000303 -0.000000111 0.000004968 26 6 0.000000182 -0.000001069 -0.000001469 27 6 -0.000000047 0.000001281 -0.000000603 28 6 0.000000058 -0.000000359 -0.000001086 29 6 -0.000000207 0.000002082 -0.000000328 30 6 -0.000000141 0.000001325 -0.000000670 31 6 -0.000000245 0.000002042 -0.000000304 32 1 0.000000279 -0.000001406 -0.000002040 33 1 0.000000061 -0.000001422 0.000001570 34 1 0.000000217 -0.000002582 0.000000848 35 1 -0.000000091 0.000001996 -0.000002368 36 1 -0.000000019 0.000001476 -0.000002892 37 1 0.000000167 0.000000654 -0.000004034 38 1 -0.000000331 0.000001514 0.000001763 39 1 -0.000000348 0.000002923 0.000000510 40 1 0.000000213 -0.000001615 -0.000000575 41 1 -0.000000414 0.000003457 0.000000430 42 1 0.000000123 -0.000003162 0.000003040 43 1 0.000000520 -0.000003756 -0.000001683 44 1 -0.000000471 0.000001014 0.000005867 45 1 0.000000397 -0.000002319 -0.000001797 46 1 -0.000000163 0.000001938 -0.000000388 47 1 0.000000187 -0.000000964 -0.000001342 48 1 -0.000000380 0.000003346 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 DE= 2.09D-11 DEPred=-4.94D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00263 0.00376 0.00515 0.00572 Eigenvalues --- 0.00918 0.00966 0.01276 0.01503 0.01518 Eigenvalues --- 0.01619 0.01841 0.01956 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02239 0.02258 Eigenvalues --- 0.02273 0.02280 0.02292 0.02336 0.02489 Eigenvalues --- 0.02511 0.02687 0.02744 0.02825 0.04060 Eigenvalues --- 0.04881 0.05200 0.05332 0.05640 0.05642 Eigenvalues --- 0.05729 0.05800 0.06361 0.06694 0.07114 Eigenvalues --- 0.07825 0.08293 0.08399 0.09258 0.12539 Eigenvalues --- 0.14560 0.14901 0.15845 0.15963 0.15983 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16025 0.16069 0.16126 0.16303 0.17243 Eigenvalues --- 0.17694 0.19800 0.20478 0.21421 0.22026 Eigenvalues --- 0.22490 0.22771 0.23445 0.23977 0.24096 Eigenvalues --- 0.24380 0.24448 0.24905 0.24998 0.25179 Eigenvalues --- 0.25407 0.25767 0.26004 0.26856 0.27777 Eigenvalues --- 0.28330 0.29369 0.29712 0.30698 0.31611 Eigenvalues --- 0.32805 0.33315 0.33965 0.34341 0.34531 Eigenvalues --- 0.34572 0.34598 0.34694 0.34995 0.35190 Eigenvalues --- 0.35473 0.35496 0.35511 0.35576 0.35636 Eigenvalues --- 0.35717 0.35766 0.35942 0.36111 0.36304 Eigenvalues --- 0.37099 0.39823 0.40616 0.42088 0.42572 Eigenvalues --- 0.43017 0.43415 0.44529 0.46066 0.46360 Eigenvalues --- 0.46751 0.46890 0.47388 0.47526 0.47666 Eigenvalues --- 0.48096 0.49255 0.50114 0.50613 0.52372 Eigenvalues --- 0.53080 0.53300 0.54806 0.56846 0.60904 Eigenvalues --- 0.64265 0.66148 1.29651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.88506146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58615 0.41385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 -0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 -0.00000 -0.00000 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 0.00000 0.00000 -1.02080 D11 1.05556 -0.00000 0.00000 0.00000 0.00000 1.05556 D12 3.12571 -0.00000 0.00000 0.00000 0.00000 3.12571 D13 1.96474 -0.00000 0.00000 0.00000 0.00001 1.96475 D14 -2.24208 0.00000 0.00000 0.00000 0.00001 -2.24207 D15 -0.17193 0.00000 0.00000 0.00000 0.00001 -0.17192 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92122 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 -0.00000 0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95892 -0.00000 -0.00000 0.00000 -0.00000 -2.95893 D38 -0.90909 -0.00000 -0.00000 0.00000 -0.00000 -0.90909 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93338 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 -0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 0.00000 -0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12277 -0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 -0.00000 0.00000 0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 0.00000 0.00000 -1.03746 D63 1.86219 -0.00000 -0.00000 0.00000 0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 -0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 -0.00000 0.00000 0.00000 0.88199 D67 -0.17274 -0.00000 -0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 -0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12610 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95465 -0.00000 -0.00004 -0.00000 -0.00004 -2.95469 D90 0.18710 -0.00000 -0.00004 -0.00000 -0.00004 0.18706 D91 0.19569 -0.00000 -0.00004 -0.00000 -0.00005 0.19564 D92 -2.94575 -0.00000 -0.00004 -0.00000 -0.00005 -2.94579 D93 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13307 -0.00000 -0.00000 -0.00000 -0.00000 -3.13307 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 -0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.196896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752664 -1.558267 2.612193 2 9 0 -3.552793 -0.913465 1.744699 3 9 0 -6.942279 -0.983779 -1.480264 4 8 0 -0.784729 0.299787 -1.228695 5 7 0 -2.195077 2.003855 0.780025 6 7 0 1.567060 -1.040570 0.239578 7 7 0 -1.987672 2.740467 -0.330810 8 7 0 -3.818694 3.468493 0.763977 9 7 0 8.690404 0.793410 -1.725968 10 6 0 -1.505636 -0.182744 -0.121266 11 6 0 -0.868714 -1.542332 0.286348 12 6 0 -1.380647 0.832186 1.040492 13 6 0 -2.976783 -0.398529 -0.489472 14 6 0 -0.781416 -2.492662 -0.910482 15 6 0 0.496268 -1.355258 0.897792 16 6 0 -3.934130 -0.758527 0.456872 17 6 0 -3.422980 -0.244151 -1.802619 18 6 0 2.665672 -0.935742 1.068865 19 6 0 -5.270531 -0.961032 0.160309 20 6 0 -4.755770 -0.438717 -2.153997 21 6 0 -3.296016 2.440603 1.410774 22 6 0 2.411261 -1.178437 2.391192 23 6 0 -5.654895 -0.793806 -1.161568 24 6 0 3.970059 -0.574373 0.482551 25 6 0 -2.984939 3.607710 -0.295459 26 6 0 5.154755 -0.667924 1.224739 27 6 0 4.028573 -0.127837 -0.843734 28 6 0 6.371130 -0.315005 0.662384 29 6 0 5.240755 0.226069 -1.417003 30 6 0 6.415553 0.134395 -0.662832 31 6 0 7.675685 0.499470 -1.251985 32 1 0 -1.522905 -1.974273 1.051112 33 1 0 -0.335056 1.139779 1.120117 34 1 0 -1.708655 0.407019 1.988981 35 1 0 -0.118684 -2.072798 -1.667808 36 1 0 -1.769877 -2.649085 -1.348403 37 1 0 -0.384398 -3.458559 -0.591160 38 1 0 -1.020719 1.236754 -1.346085 39 1 0 -2.697597 0.027131 -2.560608 40 1 0 -5.980162 -1.235943 0.930353 41 1 0 -5.099545 -0.319860 -3.174283 42 1 0 -3.663207 1.988314 2.321570 43 1 0 3.089876 -1.147476 3.230600 44 1 0 -3.107209 4.364423 -1.056882 45 1 0 5.132898 -1.030803 2.246615 46 1 0 3.110547 -0.060542 -1.415528 47 1 0 7.286373 -0.390499 1.238542 48 1 0 5.283778 0.573946 -2.442991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439063 0.000000 3 F 8.734437 4.679096 0.000000 4 O 4.535236 4.239720 6.294938 0.000000 5 N 4.973403 3.359278 6.047378 2.987957 0.000000 6 N 2.561358 5.338018 8.681586 3.079496 4.869731 7 N 5.886410 4.484257 6.303918 2.865343 1.348914 8 N 7.041415 4.498230 5.883547 4.818338 2.186676 9 N 9.346537 12.839581 15.735296 9.501005 11.235608 10 C 3.803127 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118740 6.349889 2.386590 3.818167 12 C 3.568687 2.874270 6.370533 2.405780 1.450499 13 C 4.987393 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150226 6.368486 2.810524 5.007486 15 C 1.745315 4.160208 7.818256 2.983634 4.305908 16 C 5.220252 1.352006 3.584996 3.725572 3.280165 17 C 6.217191 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255122 9.940477 4.325573 5.687842 19 C 6.530490 2.337343 2.342379 4.862244 4.316598 20 C 7.369721 4.107598 2.351984 4.143758 4.596932 21 C 5.816028 3.380416 5.777519 4.225690 1.341887 22 C 1.715825 6.004840 10.124958 5.050057 5.825907 23 C 7.475459 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635529 11.095016 5.128404 6.689145 25 C 7.007955 4.992567 6.176251 4.080956 2.086359 26 C 4.700654 8.726514 12.399800 6.498714 7.833021 27 C 4.972036 8.049491 11.022585 4.847570 6.776025 28 C 6.075740 10.000690 13.501298 7.427009 8.875295 29 C 6.289772 9.413893 12.243123 6.028877 7.954814 30 C 6.757159 10.308353 13.429452 7.224377 8.928587 31 C 8.191115 11.707059 14.694795 8.462802 10.189415 32 H 2.790744 2.393077 6.062883 3.303600 4.043613 33 H 3.269385 3.867783 7.411267 2.534701 2.078935 34 H 3.210738 2.281271 6.431236 3.349415 2.061084 35 H 4.397999 4.978189 6.912495 2.503117 5.188680 36 H 4.820728 3.969691 5.435473 3.111381 5.134282 37 H 3.894289 4.687479 7.065468 3.832998 5.915798 38 H 5.159941 4.537376 6.325633 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914050 40 H 6.947189 2.580556 2.607744 5.832022 4.984552 41 H 8.322578 5.190490 2.589624 4.773564 5.428824 42 H 5.671210 2.960624 5.834346 4.872488 2.128852 43 H 2.452292 6.810853 11.084366 6.082142 6.623212 44 H 7.964860 5.991953 6.594716 4.684517 3.127058 45 H 4.426998 8.700972 12.637315 6.990462 8.065932 46 H 4.901564 7.423922 10.095339 3.916366 6.101790 47 H 6.777902 10.863573 14.498221 8.467966 9.789845 48 H 7.115631 9.891113 12.362436 6.194874 8.268358 6 7 8 9 10 6 N 0.000000 7 N 5.220891 0.000000 8 N 7.043648 2.254157 0.000000 9 N 7.613730 10.943437 13.032015 0.000000 10 C 3.210534 2.970089 4.411963 10.367602 0.000000 11 C 2.487357 4.469376 5.834285 10.043996 1.555731 12 C 3.582967 2.427032 3.601478 10.444179 1.547703 13 C 4.646529 3.294968 4.151362 11.792917 1.531801 14 C 2.991078 5.401548 6.896683 10.058761 2.546190 15 C 1.295712 4.945137 6.473436 8.868188 2.533947 16 C 5.512699 4.080698 4.239733 12.905509 2.561904 17 C 5.450262 3.624124 4.530753 12.157981 2.550868 18 C 1.380455 6.093210 7.844567 6.862831 4.402638 19 C 6.838513 4.971866 4.700312 14.196613 3.854796 20 C 6.787459 4.592775 4.965780 13.509291 3.841990 21 C 6.094241 2.198818 1.322156 12.499067 3.526267 22 C 2.315410 6.489816 7.940662 7.763171 4.758773 23 C 7.360756 5.160404 5.024595 14.443871 4.321109 24 C 2.459833 6.866169 8.780013 5.387954 5.522789 25 C 6.527899 1.322082 1.355335 12.094638 4.072618 26 C 3.739113 8.065428 9.891665 4.831458 6.812337 27 C 2.840016 6.684718 8.780542 4.833188 5.581437 28 C 4.876915 8.954994 10.870036 3.508823 7.916757 29 C 4.224295 7.729953 9.866286 3.509617 6.881850 30 C 5.069790 8.804319 10.857799 2.596056 7.946012 31 C 6.473931 9.962484 12.041592 1.157893 9.275807 32 H 3.328404 4.935027 5.914118 10.940015 2.141108 33 H 3.024453 2.720025 4.205411 9.469905 2.158785 34 H 3.985754 3.302160 3.914782 11.049461 2.200495 35 H 2.746880 5.333685 7.092923 9.263831 2.808511 36 H 4.030403 5.489098 6.788561 11.018657 2.767405 37 H 3.216362 6.408290 7.849511 10.085587 3.494129 38 H 3.794355 2.055950 4.154718 9.728658 1.936569 39 H 5.212324 3.583041 4.914539 11.444229 2.723089 40 H 7.581286 5.774283 5.179898 15.046589 4.715561 41 H 7.524459 5.209097 5.612672 13.910417 4.717616 42 H 6.392537 3.226186 2.154345 13.054581 3.916127 43 H 3.358067 7.319921 8.667164 7.726611 5.769267 44 H 7.262475 2.101851 2.150449 12.344371 4.910921 45 H 4.091882 8.459794 10.127826 5.636047 7.099027 46 H 2.466208 5.917272 8.075810 5.653354 4.795747 47 H 5.842180 9.913311 11.766033 3.487301 8.898969 48 H 4.859715 7.875856 10.075616 3.488178 7.215201 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885842 3.860299 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849219 4.492096 17 C 3.545890 3.662363 1.395449 3.581840 4.887462 18 C 3.670445 4.415775 5.878291 4.268985 2.216207 19 C 4.441823 4.372820 2.449471 4.862575 5.827115 20 C 4.720429 4.817822 2.436606 4.643329 6.143074 21 C 4.797906 2.528390 3.431256 6.004045 5.390095 22 C 3.914207 4.499506 6.159342 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167200 6.510991 24 C 4.938538 5.560554 7.016720 5.310074 3.584610 25 C 5.598200 3.473046 4.010943 6.515237 6.178486 26 C 6.158518 6.707888 8.314626 6.567113 4.720257 27 C 5.221235 5.807891 7.019528 5.360303 4.125124 28 C 7.352760 7.845320 9.418982 7.640354 5.970891 29 C 6.584395 7.088697 8.293272 6.626810 5.510810 30 C 7.534780 8.010553 9.409040 7.665450 6.300202 31 C 8.918642 9.347903 10.717411 8.977307 7.720465 32 H 1.095172 2.810083 2.640100 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185355 2.639268 34 H 2.721108 1.089949 2.898238 4.204142 3.026219 35 H 2.159321 4.167298 3.515733 1.090433 2.734106 36 H 2.170117 4.239996 2.694324 1.092382 3.443079 37 H 2.162523 4.697371 4.011805 1.092037 2.723311 38 H 3.226649 2.447237 2.689632 3.762388 3.748967 39 H 3.730039 3.917958 2.132777 3.569878 4.906353 40 H 5.160961 5.044287 3.425997 5.656411 6.477611 41 H 5.600923 5.737747 3.423524 5.337800 6.997640 42 H 4.941334 2.861446 3.751021 6.231374 5.523391 43 H 4.949239 5.357351 7.155711 5.826233 3.494563 44 H 6.457932 4.456085 4.798404 7.242263 7.037084 45 H 6.334323 6.881259 8.582125 6.861735 4.839724 46 H 4.574561 5.196135 6.166636 4.617105 3.723196 47 H 8.290889 8.755079 10.407616 8.609681 6.866760 48 H 7.055571 7.524353 8.543934 6.967011 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630485 6.767230 0.000000 19 C 1.383808 2.789345 7.988081 0.000000 20 C 2.755722 1.391995 8.106274 2.427716 0.000000 21 C 3.398757 4.189262 6.859908 4.127165 4.809258 22 C 6.646947 7.245640 1.368274 8.002126 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906375 7.745197 1.475051 9.254288 9.116461 25 C 4.531113 4.159356 7.377922 5.128846 4.792033 26 C 9.121714 9.106153 2.508298 10.483583 10.473151 27 C 8.092835 7.513896 2.483595 9.390188 8.886962 28 C 10.316847 10.099795 3.779016 11.670377 11.478467 29 C 9.415909 8.685052 3.763030 10.695058 10.045676 30 C 10.448300 9.911567 4.266799 11.766141 11.284967 31 C 11.802142 11.137169 5.704946 13.104661 12.499395 32 H 2.764989 3.840232 4.315443 3.983074 4.804379 33 H 4.122717 4.471345 3.648942 5.449179 5.723127 34 H 2.942549 4.211788 4.667372 4.231142 5.211952 35 H 4.560614 3.778955 4.066315 5.578491 4.940563 36 H 3.393703 2.953434 5.334119 4.168970 3.801350 37 H 4.581390 4.586178 4.292228 5.538649 5.538121 38 H 3.964815 2.858734 4.913370 5.016012 4.172592 39 H 3.354319 1.083662 6.547126 3.872964 2.149052 40 H 2.153685 3.871946 8.652154 1.082645 3.412905 41 H 3.838737 2.167502 8.870300 3.399977 1.083186 42 H 3.331010 4.695800 7.083367 3.994143 5.207194 43 H 7.561845 8.280494 2.213115 8.908302 9.542032 44 H 5.405540 4.679187 8.120142 5.875541 5.195341 45 H 9.245989 9.498325 2.735568 10.610790 10.839820 46 H 7.322605 6.547559 2.671348 8.575349 7.909949 47 H 11.253717 11.133747 4.655852 12.616019 12.510989 48 H 9.754717 8.768523 4.633224 10.978468 10.094628 21 22 23 24 25 21 C 0.000000 22 C 6.828739 0.000000 23 C 4.758430 8.822296 0.000000 24 C 7.921334 2.537253 9.766832 0.000000 25 C 2.090488 7.697029 5.220360 8.152736 0.000000 26 C 9.006281 3.024566 11.070630 1.401107 9.319156 27 C 8.082654 3.766192 9.711544 1.400661 7.965190 28 C 10.080038 4.406229 12.172975 2.421726 10.190249 29 C 9.261585 4.947830 10.946259 2.421504 8.964117 30 C 10.194754 5.204320 12.116353 2.791899 10.028366 31 C 11.455850 6.618328 13.393472 4.230062 11.145626 32 H 4.771206 4.231647 4.833507 5.696985 5.925312 33 H 3.247139 3.812087 6.102912 4.677480 3.887984 34 H 2.643766 4.432736 5.190448 5.956531 4.134245 35 H 6.320119 4.865797 5.704536 4.856659 6.508988 36 H 5.987244 5.799076 4.309331 6.372102 6.460073 37 H 6.876436 4.680714 5.933330 5.332230 7.535410 38 H 3.771803 5.619508 5.062885 5.615332 3.253214 39 H 4.685598 7.216241 3.372961 7.353928 4.246647 40 H 4.577383 8.517825 2.162733 9.982239 5.825371 41 H 5.647621 9.387431 2.141042 9.782378 5.308954 42 H 1.081177 6.850717 4.882546 8.259304 3.151401 43 H 7.547562 1.079854 9.792203 2.941928 8.482232 44 H 3.134655 8.547866 5.754041 8.766373 1.080431 45 H 9.154009 2.729470 11.315845 2.161584 9.689025 46 H 7.435574 4.028623 8.799724 2.146040 7.201776 47 H 10.955901 5.071111 13.168128 3.406358 11.128283 48 H 9.588993 5.889951 11.098079 3.406360 9.065721 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806456 6.149689 8.075895 7.528625 8.390662 33 H 5.780723 4.950234 6.877415 6.193667 7.054107 34 H 6.988990 6.420758 8.219739 7.741303 8.550392 35 H 6.176541 4.654214 7.115990 5.837061 6.969787 36 H 7.648307 6.342980 8.704435 7.577610 8.672891 37 H 6.462767 5.534601 7.555823 6.775016 7.691150 38 H 6.955100 5.254504 7.815455 6.342916 7.548522 39 H 8.744792 6.943560 9.630500 8.022770 9.309273 40 H 11.153282 10.224972 12.388477 11.556667 12.572582 41 H 11.163477 9.422890 12.095306 10.502756 11.794542 42 H 9.274433 8.582583 10.428140 9.816465 10.673569 43 H 2.918420 4.303605 4.249161 5.302180 5.278459 44 H 9.939335 8.434762 10.709427 9.324386 10.427436 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379071 3.333627 0.000000 34 H 9.928658 2.566058 1.782873 0.000000 35 H 8.218373 3.061711 4.259107 4.695701 0.000000 36 H 9.956974 2.504803 4.744238 4.525666 1.777798 37 H 9.003756 2.489248 4.906690 4.832543 1.774855 38 H 8.728109 4.038494 2.561579 3.504908 3.445331 39 H 10.466163 4.293022 4.513017 4.671304 3.443485 40 H 13.937590 4.519608 6.127585 4.697424 6.465887 41 H 12.945000 5.777836 6.578204 6.219789 5.491014 42 H 11.981545 4.679429 3.638694 2.536017 6.706073 43 H 6.620849 5.168318 4.627724 5.194610 5.928363 44 H 11.456296 6.865328 4.777289 5.185970 7.123365 45 H 4.587778 6.827817 5.989903 6.995753 6.632313 46 H 4.602265 5.587089 4.443247 5.918953 3.813234 47 H 2.673263 8.952478 7.774442 9.061442 8.130921 48 H 2.673062 8.064311 6.677365 8.280360 6.065703 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957396 4.797997 0.000000 39 H 3.080948 4.623813 2.397952 0.000000 40 H 4.991613 6.210282 5.991032 4.955543 0.000000 41 H 4.454864 6.225477 4.733093 2.503269 4.296828 42 H 6.209579 6.993068 4.582497 5.349234 4.207089 43 H 6.843924 5.658404 6.597544 8.271193 9.357594 44 H 7.145820 8.296363 3.770861 4.608804 6.600535 45 H 7.949295 6.662396 7.477721 9.249068 11.192620 46 H 5.524817 4.943758 4.330723 5.920594 9.461804 47 H 9.685513 8.461769 8.850765 10.690538 13.297019 48 H 7.831992 7.198513 6.433444 8.000949 11.896701 41 42 43 44 45 41 H 0.000000 42 H 6.131486 0.000000 43 H 10.429482 7.500910 0.000000 44 H 5.513193 4.167609 9.336348 0.000000 45 H 11.601486 9.300116 2.270634 10.388500 0.000000 46 H 8.400362 8.002966 4.771621 7.639989 4.294485 47 H 13.148726 11.257221 4.706580 11.657822 2.462449 48 H 10.447348 10.234746 6.321877 9.311159 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988277710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2263 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2087. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2400 728. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000508 -0.000003140 -0.000001944 2 9 0.000000298 -0.000002422 -0.000000547 3 9 -0.000000133 0.000001251 -0.000000133 4 8 -0.000000195 0.000001427 0.000000595 5 7 -0.000000135 -0.000001150 0.000002944 6 7 0.000000069 -0.000000175 -0.000001374 7 7 -0.000000210 0.000000200 0.000003731 8 7 -0.000000188 -0.000001363 0.000004836 9 7 -0.000000357 0.000002728 -0.000000088 10 6 -0.000000029 0.000000009 0.000000034 11 6 0.000000152 -0.000000402 -0.000001639 12 6 0.000000126 -0.000001387 0.000001326 13 6 -0.000000058 0.000000326 0.000000053 14 6 0.000000065 0.000001018 -0.000002808 15 6 0.000000184 -0.000001097 -0.000001559 16 6 0.000000141 -0.000000871 -0.000000304 17 6 -0.000000178 0.000001903 0.000000365 18 6 0.000000239 -0.000001100 -0.000001343 19 6 0.000000159 -0.000000620 -0.000000268 20 6 -0.000000263 0.000002238 0.000000206 21 6 0.000000033 -0.000001934 0.000003505 22 6 0.000000374 -0.000002770 -0.000001654 23 6 -0.000000162 0.000000953 -0.000000101 24 6 0.000000131 -0.000000328 -0.000001121 25 6 -0.000000358 0.000000220 0.000004981 26 6 0.000000228 -0.000001094 -0.000001428 27 6 -0.000000074 0.000001318 -0.000000625 28 6 0.000000088 -0.000000360 -0.000001112 29 6 -0.000000237 0.000002107 -0.000000346 30 6 -0.000000223 0.000001257 -0.000000566 31 6 -0.000000043 0.000002133 -0.000000396 32 1 0.000000298 -0.000001403 -0.000002071 33 1 0.000000070 -0.000001425 0.000001556 34 1 0.000000232 -0.000002564 0.000000834 35 1 -0.000000081 0.000001999 -0.000002387 36 1 0.000000009 0.000001479 -0.000002880 37 1 0.000000176 0.000000657 -0.000004041 38 1 -0.000000302 0.000001516 0.000001755 39 1 -0.000000360 0.000002903 0.000000506 40 1 0.000000200 -0.000001613 -0.000000587 41 1 -0.000000425 0.000003455 0.000000417 42 1 0.000000172 -0.000003135 0.000002994 43 1 0.000000531 -0.000003735 -0.000001690 44 1 -0.000000471 0.000001022 0.000005850 45 1 0.000000381 -0.000002372 -0.000001824 46 1 -0.000000210 0.000001955 -0.000000380 47 1 0.000000201 -0.000000984 -0.000001371 48 1 -0.000000374 0.000003372 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= -2.32D-11 DEPred=-2.20D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00183 0.00259 0.00363 0.00509 0.00571 Eigenvalues --- 0.00918 0.00964 0.01265 0.01496 0.01516 Eigenvalues --- 0.01620 0.01842 0.01955 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02257 Eigenvalues --- 0.02273 0.02279 0.02290 0.02336 0.02483 Eigenvalues --- 0.02511 0.02686 0.02737 0.02816 0.04058 Eigenvalues --- 0.04879 0.05194 0.05327 0.05631 0.05641 Eigenvalues --- 0.05726 0.05794 0.06307 0.06672 0.07056 Eigenvalues --- 0.07821 0.08280 0.08393 0.09259 0.12537 Eigenvalues --- 0.14539 0.14796 0.15833 0.15961 0.15980 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16024 0.16066 0.16124 0.16298 0.17237 Eigenvalues --- 0.17671 0.19652 0.20427 0.21384 0.22025 Eigenvalues --- 0.22486 0.22759 0.23438 0.23971 0.24094 Eigenvalues --- 0.24340 0.24443 0.24901 0.24997 0.25177 Eigenvalues --- 0.25396 0.25741 0.25995 0.26853 0.27778 Eigenvalues --- 0.28287 0.29377 0.29728 0.30718 0.31598 Eigenvalues --- 0.32797 0.33277 0.33984 0.34336 0.34528 Eigenvalues --- 0.34567 0.34600 0.34707 0.34995 0.35156 Eigenvalues --- 0.35473 0.35497 0.35513 0.35570 0.35633 Eigenvalues --- 0.35715 0.35762 0.35941 0.36114 0.36296 Eigenvalues --- 0.37061 0.39880 0.40601 0.42085 0.42570 Eigenvalues --- 0.42972 0.43378 0.44487 0.46067 0.46303 Eigenvalues --- 0.46748 0.46902 0.47386 0.47523 0.47658 Eigenvalues --- 0.48083 0.49158 0.50115 0.50571 0.52401 Eigenvalues --- 0.53087 0.53292 0.54799 0.56842 0.60815 Eigenvalues --- 0.64309 0.66201 1.29673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.10796955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83327245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 0.00000 -0.00001 -0.00001 -1.02081 D11 1.05556 -0.00000 0.00000 -0.00001 -0.00001 1.05555 D12 3.12571 -0.00000 0.00000 -0.00001 -0.00001 3.12570 D13 1.96475 -0.00000 0.00000 -0.00001 -0.00001 1.96474 D14 -2.24207 -0.00000 0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17192 -0.00000 0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12921 -0.00000 0.00000 0.00001 0.00001 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90909 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 -0.00000 -0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03746 0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86220 D64 -1.28075 -0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95469 0.00000 0.00000 0.00001 0.00001 -2.95468 D90 0.18706 0.00000 0.00000 0.00001 0.00001 0.18707 D91 0.19564 0.00000 0.00000 0.00001 0.00001 0.19566 D92 -2.94579 0.00000 0.00000 0.00001 0.00001 -2.94578 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01113 0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.798595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558263 2.612198 2 9 0 -3.552796 -0.913466 1.744698 3 9 0 -6.942274 -0.983783 -1.480272 4 8 0 -0.784727 0.299789 -1.228689 5 7 0 -2.195081 2.003857 0.780026 6 7 0 1.567060 -1.040565 0.239582 7 7 0 -1.987669 2.740473 -0.330806 8 7 0 -3.818706 3.468486 0.763965 9 7 0 8.690404 0.793402 -1.725978 10 6 0 -1.505635 -0.182741 -0.121261 11 6 0 -0.868713 -1.542329 0.286356 12 6 0 -1.380650 0.832190 1.040496 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781416 -2.492662 -0.910472 15 6 0 0.496269 -1.355253 0.897797 16 6 0 -3.934130 -0.758528 0.456871 17 6 0 -3.422976 -0.244150 -1.802618 18 6 0 2.665674 -0.935739 1.068867 19 6 0 -5.270530 -0.961035 0.160305 20 6 0 -4.755764 -0.438718 -2.153999 21 6 0 -3.296029 2.440598 1.410765 22 6 0 2.411265 -1.178434 2.391194 23 6 0 -5.654892 -0.793809 -1.161573 24 6 0 3.970060 -0.574372 0.482551 25 6 0 -2.984940 3.607710 -0.295462 26 6 0 5.154760 -0.667938 1.224732 27 6 0 4.028570 -0.127823 -0.843730 28 6 0 6.371134 -0.315020 0.662375 29 6 0 5.240753 0.226081 -1.417001 30 6 0 6.415553 0.134393 -0.662836 31 6 0 7.675685 0.499465 -1.251992 32 1 0 -1.522904 -1.974268 1.051120 33 1 0 -0.335060 1.139783 1.120124 34 1 0 -1.708661 0.407022 1.988985 35 1 0 -0.118684 -2.072799 -1.667801 36 1 0 -1.769877 -2.649086 -1.348393 37 1 0 -0.384398 -3.458557 -0.591148 38 1 0 -1.020717 1.236756 -1.346079 39 1 0 -2.697591 0.027133 -2.560606 40 1 0 -5.980163 -1.235947 0.930347 41 1 0 -5.099538 -0.319860 -3.174286 42 1 0 -3.663227 1.988305 2.321556 43 1 0 3.089882 -1.147474 3.230601 44 1 0 -3.107207 4.364425 -1.056885 45 1 0 5.132904 -1.030827 2.246605 46 1 0 3.110543 -0.060517 -1.415520 47 1 0 7.286379 -0.390527 1.238528 48 1 0 5.283773 0.573968 -2.442986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535235 4.239720 6.294938 0.000000 5 N 4.973407 3.359280 6.047379 2.987957 0.000000 6 N 2.561358 5.338020 8.681584 3.079492 4.869733 7 N 5.886412 4.484263 6.303925 2.865345 1.348914 8 N 7.041422 4.498228 5.883535 4.818333 2.186676 9 N 9.346537 12.839585 15.735291 9.501003 11.235615 10 C 3.803129 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568691 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827391 14 C 3.954203 4.150221 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280166 17 C 6.217194 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255127 9.940478 4.325571 5.687846 19 C 6.530496 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816036 3.380412 5.777507 4.225686 1.341887 22 C 1.715825 6.004847 10.124961 5.050056 5.825913 23 C 7.475464 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635533 11.095014 5.128401 6.689150 25 C 7.007958 4.992570 6.176252 4.080955 2.086360 26 C 4.700654 8.726521 12.399800 6.498713 7.833033 27 C 4.972035 8.049492 11.022581 4.847564 6.776023 28 C 6.075740 10.000697 13.501297 7.427009 8.875307 29 C 6.289772 9.413895 12.243118 6.028872 7.954813 30 C 6.757159 10.308357 13.429448 7.224374 8.928593 31 C 8.191115 11.707063 14.694791 8.462800 10.189422 32 H 2.790744 2.393076 6.062886 3.303600 4.043611 33 H 3.269386 3.867784 7.411267 2.534702 2.078935 34 H 3.210745 2.281272 6.431235 3.349415 2.061084 35 H 4.397998 4.978185 6.912489 2.503120 5.188681 36 H 4.820727 3.969683 5.435469 3.111384 5.134281 37 H 3.894286 4.687474 7.065465 3.833000 5.915798 38 H 5.159940 4.537377 6.325634 0.973334 2.547136 39 H 6.416827 4.489070 4.495154 2.346784 3.914049 40 H 6.947196 2.580557 2.607744 5.832022 4.984553 41 H 8.322581 5.190490 2.589624 4.773563 5.428823 42 H 5.671221 2.960614 5.834325 4.872483 2.128852 43 H 2.452292 6.810862 11.084371 6.082141 6.623220 44 H 7.964862 5.991957 6.594720 4.684516 3.127058 45 H 4.426999 8.700981 12.637317 6.990463 8.065949 46 H 4.901563 7.423920 10.095333 3.916357 6.101779 47 H 6.777902 10.863581 14.498221 8.467966 9.789862 48 H 7.115631 9.891113 12.362429 6.194867 8.268352 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043649 2.254157 0.000000 9 N 7.613730 10.943438 13.032026 0.000000 10 C 3.210534 2.970092 4.411959 10.367603 0.000000 11 C 2.487357 4.469378 5.834281 10.043995 1.555731 12 C 3.582970 2.427032 3.601478 10.444186 1.547703 13 C 4.646528 3.294973 4.151354 11.792916 1.531801 14 C 2.991078 5.401551 6.896677 10.058759 2.546190 15 C 1.295712 4.945137 6.473436 8.868188 2.533947 16 C 5.512699 4.080705 4.239726 12.905509 2.561904 17 C 5.450259 3.624129 4.530741 12.157975 2.550868 18 C 1.380455 6.093210 7.844574 6.862832 4.402639 19 C 6.838512 4.971873 4.700304 14.196612 3.854796 20 C 6.787456 4.592782 4.965767 13.509285 3.841990 21 C 6.094244 2.198818 1.322156 12.499079 3.526262 22 C 2.315410 6.489817 7.940672 7.763171 4.758775 23 C 7.360755 5.160411 5.024583 14.443867 4.321109 24 C 2.459833 6.866169 8.780021 5.387954 5.522789 25 C 6.527898 1.322082 1.355335 12.094642 4.072617 26 C 3.739112 8.065435 9.891683 4.831458 6.812340 27 C 2.840017 6.684710 8.780539 4.833188 5.581434 28 C 4.876914 8.955000 10.870054 3.508824 7.916759 29 C 4.224296 7.729946 9.866285 3.509617 6.881848 30 C 5.069790 8.804319 10.857808 2.596056 7.946012 31 C 6.473931 9.962485 12.041602 1.157893 9.275807 32 H 3.328404 4.935028 5.914113 10.940015 2.141108 33 H 3.024456 2.720022 4.205413 9.469914 2.158786 34 H 3.985759 3.302160 3.914782 11.049470 2.200495 35 H 2.746880 5.333690 7.092918 9.263829 2.808512 36 H 4.030403 5.489103 6.788552 11.018656 2.767405 37 H 3.216362 6.408294 7.849505 10.085585 3.494129 38 H 3.794351 2.055952 4.154714 9.728656 1.936569 39 H 5.212320 3.583045 4.914527 11.444222 2.723089 40 H 7.581287 5.774290 5.179891 15.046590 4.715562 41 H 7.524456 5.209102 5.612657 13.910408 4.717616 42 H 6.392541 3.226186 2.154345 13.054598 3.916120 43 H 3.358067 7.319923 8.667177 7.726612 5.769269 44 H 7.262473 2.101851 2.150449 12.344371 4.910921 45 H 4.091880 8.459806 10.127851 5.636047 7.099032 46 H 2.466210 5.917255 8.075797 5.653354 4.795742 47 H 5.842179 9.913321 11.766057 3.487301 8.898973 48 H 4.859716 7.875843 10.075608 3.488178 7.215198 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849215 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670445 4.415780 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817822 2.436606 4.643328 6.143074 21 C 4.797902 2.528389 3.431247 6.004038 5.390097 22 C 3.914207 4.499512 6.159344 4.777175 2.434893 23 C 5.056114 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560559 7.016719 5.310073 3.584610 25 C 5.598199 3.473046 4.010943 6.515236 6.178486 26 C 6.158517 6.707899 8.314627 6.567107 4.720256 27 C 5.221236 5.807891 7.019525 5.360307 4.125125 28 C 7.352758 7.845331 9.418983 7.640349 5.970891 29 C 6.584396 7.088698 8.293269 6.626813 5.510810 30 C 7.534779 8.010559 9.409039 7.665449 6.300202 31 C 8.918642 9.347910 10.717410 8.977306 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898238 4.204141 3.026223 35 H 2.159321 4.167300 3.515730 1.090433 2.734105 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723311 38 H 3.226649 2.447237 2.689632 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569879 4.906352 40 H 5.160961 5.044288 3.425997 5.656405 6.477613 41 H 5.600924 5.737747 3.423524 5.337799 6.997640 42 H 4.941328 2.861446 3.751007 6.231365 5.523394 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456085 4.798406 7.242263 7.037083 45 H 6.334321 6.881273 8.582128 6.861726 4.839723 46 H 4.574563 5.196129 6.166630 4.617114 3.723198 47 H 8.290887 8.755093 10.407618 8.609674 6.866759 48 H 7.055572 7.524351 8.543929 6.967018 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398749 4.189251 6.859916 4.127155 4.809245 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745194 1.475051 9.254289 9.116458 25 C 4.531115 4.159354 7.377924 5.128848 4.792031 26 C 9.121718 9.106152 2.508298 10.483586 10.473149 27 C 8.092833 7.513890 2.483595 9.390186 8.886957 28 C 10.316850 10.099792 3.779016 11.670379 11.478464 29 C 9.415908 8.685046 3.763030 10.695055 10.045670 30 C 10.448301 9.911562 4.266799 11.766141 11.284962 31 C 11.802142 11.137165 5.704946 13.104661 12.499390 32 H 2.764990 3.840235 4.315442 3.983076 4.804383 33 H 4.122717 4.471345 3.648948 5.449179 5.723127 34 H 2.942548 4.211787 4.667380 4.231141 5.211951 35 H 4.560610 3.778952 4.066314 5.578486 4.940559 36 H 3.393696 2.953434 5.334118 4.168963 3.801348 37 H 4.581386 4.586178 4.292226 5.538645 5.538120 38 H 3.964816 2.858734 4.913367 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330995 4.695784 7.083378 3.994125 5.207175 43 H 7.561852 8.280496 2.213115 8.908309 9.542034 44 H 5.405544 4.679187 8.120142 5.875546 5.195343 45 H 9.245994 9.498324 2.735568 10.610795 10.839819 46 H 7.322601 6.547552 2.671348 8.575345 7.909942 47 H 11.253721 11.133745 4.655852 12.616022 12.510987 48 H 9.754714 8.768516 4.633224 10.978464 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758418 8.822300 0.000000 24 C 7.921343 2.537253 9.766831 0.000000 25 C 2.090488 7.697034 5.220360 8.152739 0.000000 26 C 9.006299 3.024567 11.070630 1.401107 9.319167 27 C 8.082654 3.766191 9.711540 1.400661 7.965183 28 C 10.080057 4.406230 12.172975 2.421725 10.190259 29 C 9.261587 4.947829 10.946254 2.421504 8.964111 30 C 10.194765 5.204320 12.116350 2.791898 10.028369 31 C 11.455862 6.618328 13.393469 4.230062 11.145630 32 H 4.771201 4.231646 4.833510 5.696985 5.925311 33 H 3.247142 3.812092 6.102912 4.677487 3.887984 34 H 2.643767 4.432746 5.190447 5.956539 4.134246 35 H 6.320114 4.865796 5.704531 4.856658 6.508988 36 H 5.987234 5.799075 4.309326 6.372101 6.460073 37 H 6.876430 4.680711 5.933327 5.332228 7.535409 38 H 3.771800 5.619506 5.062886 5.615330 3.253213 39 H 4.685587 7.216241 3.372961 7.353923 4.246643 40 H 4.577375 8.517831 2.162733 9.982242 5.825374 41 H 5.647607 9.387432 2.141042 9.782374 5.308951 42 H 1.081177 6.850733 4.882527 8.259318 3.151401 43 H 7.547577 1.079854 9.792208 2.941928 8.482238 44 H 3.134655 8.547869 5.754045 8.766372 1.080431 45 H 9.154034 2.729472 11.315847 2.161584 9.689042 46 H 7.435565 4.028622 8.799719 2.146040 7.201759 47 H 10.955925 5.071112 13.168129 3.406358 11.128298 48 H 9.588989 5.889950 11.098073 3.406360 9.065708 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149690 8.075893 7.528626 8.390662 33 H 5.780736 4.950234 6.877428 6.193669 7.054115 34 H 6.989003 6.420760 8.219752 7.741307 8.550400 35 H 6.176536 4.654218 7.115985 5.837064 6.969786 36 H 7.648301 6.342984 8.704430 7.577613 8.672890 37 H 6.462758 5.534607 7.555816 6.775021 7.691149 38 H 6.955101 5.254496 7.815456 6.342909 7.548519 39 H 8.744788 6.943553 9.630496 8.022762 9.309266 40 H 11.153287 10.224971 12.388481 11.556666 12.572583 41 H 11.163473 9.422883 12.095301 10.502748 11.794535 42 H 9.274456 8.582586 10.428163 9.816471 10.673585 43 H 2.918422 4.303604 4.249162 5.302179 5.278459 44 H 9.939343 8.434752 10.709435 9.324377 10.427435 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379080 3.333624 0.000000 34 H 9.928667 2.566055 1.782873 0.000000 35 H 8.218372 3.061711 4.259111 4.695702 0.000000 36 H 9.956973 2.504803 4.744239 4.525664 1.777798 37 H 9.003754 2.489248 4.906691 4.832542 1.774855 38 H 8.728107 4.038494 2.561580 3.504908 3.445334 39 H 10.466156 4.293025 4.513017 4.671303 3.443484 40 H 13.937591 4.519609 6.127585 4.697424 6.465882 41 H 12.944992 5.777840 6.578204 6.219788 5.491010 42 H 11.981562 4.679420 3.638698 2.536018 6.706066 43 H 6.620849 5.168318 4.627730 5.194621 5.928361 44 H 11.456297 6.865328 4.777288 5.185970 7.123366 45 H 4.587778 6.827814 5.989920 6.995770 6.632304 46 H 4.602265 5.587091 4.443241 5.918950 3.813245 47 H 2.673263 8.952476 7.774458 9.061458 8.130913 48 H 2.673062 8.064312 6.677363 8.280360 6.065710 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957400 4.797999 0.000000 39 H 3.080952 4.623815 2.397951 0.000000 40 H 4.991605 6.210276 5.991034 4.955543 0.000000 41 H 4.454865 6.225477 4.733094 2.503269 4.296828 42 H 6.209564 6.993059 4.582492 5.349220 4.207072 43 H 6.843923 5.658400 6.597543 8.271193 9.357602 44 H 7.145821 8.296363 3.770860 4.608802 6.600540 45 H 7.949287 6.662382 7.477725 9.249066 11.192626 46 H 5.524825 4.943772 4.330709 5.920585 9.461800 47 H 9.685506 8.461758 8.850767 10.690534 13.297024 48 H 7.831998 7.198522 6.433434 8.000940 11.896698 41 42 43 44 45 41 H 0.000000 42 H 6.131467 0.000000 43 H 10.429483 7.500930 0.000000 44 H 5.513193 4.167609 9.336352 0.000000 45 H 11.601483 9.300146 2.270638 10.388514 0.000000 46 H 8.400354 8.002960 4.771618 7.639969 4.294485 47 H 13.148721 11.257250 4.706582 11.657835 2.462450 48 H 10.447338 10.234746 6.321876 9.311142 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987969920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3468 3232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003202 -0.000001855 2 9 0.000000318 -0.000002429 -0.000000453 3 9 -0.000000088 0.000001258 -0.000000121 4 8 -0.000000219 0.000001442 0.000000616 5 7 -0.000000077 -0.000001111 0.000002632 6 7 0.000000117 -0.000000229 -0.000001347 7 7 -0.000000221 0.000000271 0.000003720 8 7 -0.000000172 -0.000001166 0.000004926 9 7 -0.000000292 0.000002753 -0.000000110 10 6 0.000000018 0.000000042 0.000000078 11 6 0.000000132 -0.000000397 -0.000001698 12 6 0.000000095 -0.000001392 0.000001319 13 6 0.000000013 0.000000376 0.000000068 14 6 0.000000066 0.000001000 -0.000002823 15 6 0.000000254 -0.000001037 -0.000001626 16 6 0.000000086 -0.000000898 -0.000000263 17 6 -0.000000297 0.000001919 0.000000206 18 6 0.000000236 -0.000001107 -0.000001356 19 6 0.000000036 -0.000000622 -0.000000389 20 6 -0.000000256 0.000002231 0.000000265 21 6 -0.000000034 -0.000001962 0.000003624 22 6 0.000000428 -0.000002736 -0.000001681 23 6 -0.000000107 0.000000962 -0.000000089 24 6 0.000000128 -0.000000321 -0.000001116 25 6 -0.000000243 -0.000000097 0.000004927 26 6 0.000000159 -0.000001115 -0.000001423 27 6 -0.000000121 0.000001297 -0.000000573 28 6 0.000000094 -0.000000321 -0.000001155 29 6 -0.000000169 0.000002087 -0.000000314 30 6 -0.000000027 0.000001315 -0.000000655 31 6 -0.000000324 0.000002049 -0.000000282 32 1 0.000000255 -0.000001429 -0.000002055 33 1 0.000000054 -0.000001401 0.000001544 34 1 0.000000220 -0.000002600 0.000000869 35 1 -0.000000071 0.000002011 -0.000002388 36 1 0.000000009 0.000001477 -0.000002868 37 1 0.000000186 0.000000673 -0.000004046 38 1 -0.000000288 0.000001544 0.000001768 39 1 -0.000000357 0.000002891 0.000000524 40 1 0.000000228 -0.000001614 -0.000000570 41 1 -0.000000408 0.000003457 0.000000442 42 1 0.000000127 -0.000003158 0.000003069 43 1 0.000000508 -0.000003717 -0.000001719 44 1 -0.000000490 0.000001028 0.000005866 45 1 0.000000382 -0.000002334 -0.000001841 46 1 -0.000000190 0.000001922 -0.000000387 47 1 0.000000195 -0.000000954 -0.000001349 48 1 -0.000000382 0.000003342 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= 2.50D-11 DEPred=-2.80D-12 R=-8.94D+00 Trust test=-8.94D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00267 0.00381 0.00527 0.00567 Eigenvalues --- 0.00917 0.00963 0.01279 0.01500 0.01517 Eigenvalues --- 0.01620 0.01842 0.01957 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02198 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02258 Eigenvalues --- 0.02273 0.02280 0.02292 0.02336 0.02492 Eigenvalues --- 0.02511 0.02698 0.02742 0.02829 0.04060 Eigenvalues --- 0.04882 0.05201 0.05331 0.05638 0.05642 Eigenvalues --- 0.05728 0.05802 0.06352 0.06700 0.07064 Eigenvalues --- 0.07832 0.08284 0.08399 0.09259 0.12542 Eigenvalues --- 0.14579 0.14884 0.15844 0.15962 0.15983 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16065 0.16126 0.16301 0.17244 Eigenvalues --- 0.17687 0.19797 0.20446 0.21407 0.22027 Eigenvalues --- 0.22489 0.22765 0.23440 0.23979 0.24094 Eigenvalues --- 0.24377 0.24448 0.24906 0.24998 0.25184 Eigenvalues --- 0.25399 0.25740 0.25998 0.26871 0.27786 Eigenvalues --- 0.28361 0.29372 0.29724 0.30741 0.31608 Eigenvalues --- 0.32808 0.33336 0.33985 0.34336 0.34538 Eigenvalues --- 0.34570 0.34600 0.34713 0.34995 0.35171 Eigenvalues --- 0.35473 0.35499 0.35517 0.35572 0.35635 Eigenvalues --- 0.35716 0.35765 0.35949 0.36113 0.36313 Eigenvalues --- 0.37105 0.39810 0.40635 0.42083 0.42578 Eigenvalues --- 0.43019 0.43390 0.44564 0.46076 0.46361 Eigenvalues --- 0.46748 0.46897 0.47386 0.47524 0.47662 Eigenvalues --- 0.48096 0.49276 0.50126 0.50615 0.52397 Eigenvalues --- 0.53080 0.53309 0.54814 0.56837 0.60889 Eigenvalues --- 0.64344 0.66210 1.29678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.38859148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33665855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00001 0.00001 3.12620 D5 -2.89364 0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24209 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17194 0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78880 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 -0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00001 -0.00001 -3.12612 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95468 -0.00000 0.00000 -0.00008 -0.00008 -2.95476 D90 0.18707 -0.00000 0.00000 -0.00008 -0.00008 0.18699 D91 0.19566 -0.00000 0.00000 -0.00008 -0.00008 0.19557 D92 -2.94578 -0.00000 0.00000 -0.00008 -0.00008 -2.94586 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 0.00000 -0.00001 -0.00001 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 -0.00001 -0.00001 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00001 0.00001 3.12372 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.929004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558279 2.612188 2 9 0 -3.552798 -0.913478 1.744691 3 9 0 -6.942273 -0.983768 -1.480284 4 8 0 -0.784726 0.299803 -1.228684 5 7 0 -2.195083 2.003852 0.780046 6 7 0 1.567061 -1.040567 0.239576 7 7 0 -1.987675 2.740475 -0.330781 8 7 0 -3.818709 3.468479 0.764000 9 7 0 8.690406 0.793390 -1.725984 10 6 0 -1.505635 -0.182738 -0.121261 11 6 0 -0.868713 -1.542329 0.286345 12 6 0 -1.380650 0.832183 1.040505 13 6 0 -2.976780 -0.398522 -0.489474 14 6 0 -0.781415 -2.492653 -0.910489 15 6 0 0.496269 -1.355258 0.897789 16 6 0 -3.934130 -0.758529 0.456864 17 6 0 -3.422974 -0.244133 -1.802620 18 6 0 2.665674 -0.935742 1.068864 19 6 0 -5.270530 -0.961033 0.160295 20 6 0 -4.755762 -0.438698 -2.154004 21 6 0 -3.296029 2.440587 1.410792 22 6 0 2.411263 -1.178446 2.391189 23 6 0 -5.654890 -0.793797 -1.161582 24 6 0 3.970061 -0.574374 0.482549 25 6 0 -2.984947 3.607710 -0.295429 26 6 0 5.154749 -0.667855 1.224758 27 6 0 4.028583 -0.127910 -0.843761 28 6 0 6.371124 -0.314940 0.662399 29 6 0 5.240765 0.225990 -1.417033 30 6 0 6.415555 0.134385 -0.662841 31 6 0 7.675687 0.499455 -1.251998 32 1 0 -1.522904 -1.974273 1.051106 33 1 0 -0.335060 1.139777 1.120134 34 1 0 -1.708659 0.407008 1.988991 35 1 0 -0.118684 -2.072785 -1.667815 36 1 0 -1.769877 -2.649075 -1.348411 37 1 0 -0.384397 -3.458551 -0.591172 38 1 0 -1.020719 1.236770 -1.346068 39 1 0 -2.697588 0.027156 -2.560606 40 1 0 -5.980165 -1.235951 0.930334 41 1 0 -5.099534 -0.319833 -3.174291 42 1 0 -3.663224 1.988287 2.321581 43 1 0 3.089878 -1.147496 3.230598 44 1 0 -3.107217 4.364430 -1.056847 45 1 0 5.132887 -1.030671 2.246656 46 1 0 3.110564 -0.060667 -1.415571 47 1 0 7.286360 -0.390380 1.238575 48 1 0 5.283794 0.573811 -2.443040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535234 4.239720 6.294937 0.000000 5 N 4.973405 3.359277 6.047377 2.987957 0.000000 6 N 2.561357 5.338022 8.681584 3.079494 4.869735 7 N 5.886410 4.484257 6.303918 2.865343 1.348914 8 N 7.041419 4.498223 5.883534 4.818335 2.186676 9 N 9.346539 12.839588 15.735289 9.501003 11.235625 10 C 3.803128 2.864722 5.660885 1.406748 2.463507 11 C 2.835256 3.118740 6.349890 2.386591 3.818166 12 C 3.568689 2.874271 6.370534 2.405779 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827389 14 C 3.954203 4.150221 6.368482 2.810528 5.007487 15 C 1.745314 4.160211 7.818257 2.983632 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280164 17 C 6.217193 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255128 9.940478 4.325570 5.687846 19 C 6.530497 2.337343 2.342379 4.862243 4.316597 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816032 3.380410 5.777510 4.225687 1.341887 22 C 1.715825 6.004847 10.124961 5.050054 5.825910 23 C 7.475464 3.588807 1.339781 4.991890 4.854587 24 C 3.981841 7.635535 11.095014 5.128401 6.689152 25 C 7.007956 4.992563 6.176243 4.080955 2.086359 26 C 4.700654 8.726514 12.399798 6.498700 7.832996 27 C 4.972038 8.049505 11.022583 4.847581 6.776073 28 C 6.075740 10.000691 13.501294 7.426997 8.875277 29 C 6.289775 9.413907 12.243118 6.028887 7.954860 30 C 6.757161 10.308360 13.429447 7.224375 8.928601 31 C 8.191117 11.707066 14.694788 8.462800 10.189431 32 H 2.790744 2.393076 6.062887 3.303600 4.043609 33 H 3.269386 3.867785 7.411267 2.534700 2.078935 34 H 3.210740 2.281274 6.431239 3.349414 2.061084 35 H 4.397999 4.978185 6.912488 2.503122 5.188682 36 H 4.820727 3.969683 5.435468 3.111388 5.134282 37 H 3.894286 4.687474 7.065466 3.833002 5.915798 38 H 5.159941 4.537375 6.325630 0.973334 2.547137 39 H 6.416827 4.489070 4.495154 2.346784 3.914050 40 H 6.947198 2.580557 2.607744 5.832022 4.984551 41 H 8.322581 5.190490 2.589624 4.773563 5.428823 42 H 5.671215 2.960614 5.834334 4.872485 2.128852 43 H 2.452290 6.810861 11.084370 6.082140 6.623217 44 H 7.964860 5.991950 6.594708 4.684515 3.127058 45 H 4.426998 8.700967 12.637316 6.990443 8.065880 46 H 4.901567 7.423943 10.095337 3.916395 6.101873 47 H 6.777901 10.863569 14.498217 8.467949 9.789809 48 H 7.115634 9.891131 12.362429 6.194891 8.268428 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613729 10.943452 13.032041 0.000000 10 C 3.210535 2.970089 4.411959 10.367604 0.000000 11 C 2.487357 4.469376 5.834280 10.043994 1.555731 12 C 3.582971 2.427032 3.601478 10.444192 1.547703 13 C 4.646529 3.294968 4.151354 11.792915 1.531800 14 C 2.991078 5.401551 6.896678 10.058753 2.546191 15 C 1.295712 4.945138 6.473436 8.868187 2.533947 16 C 5.512700 4.080699 4.239723 12.905510 2.561904 17 C 5.450259 3.624124 4.530744 12.157973 2.550868 18 C 1.380455 6.093212 7.844573 6.862832 4.402639 19 C 6.838513 4.971866 4.700300 14.196612 3.854796 20 C 6.787456 4.592776 4.965768 13.509281 3.841990 21 C 6.094245 2.198818 1.322156 12.499090 3.526263 22 C 2.315410 6.489816 7.940668 7.763175 4.758774 23 C 7.360756 5.160404 5.024582 14.443865 4.321109 24 C 2.459833 6.866173 8.780023 5.387955 5.522790 25 C 6.527901 1.322082 1.355335 12.094658 4.072615 26 C 3.739118 8.065397 9.891638 4.831458 6.812329 27 C 2.840009 6.684768 8.780598 4.833188 5.581450 28 C 4.876918 8.954969 10.870017 3.508823 7.916750 29 C 4.224290 7.730001 9.866343 3.509617 6.881860 30 C 5.069789 8.804330 10.857818 2.596056 7.946013 31 C 6.473930 9.962498 12.041615 1.157893 9.275809 32 H 3.328404 4.935025 5.914110 10.940014 2.141108 33 H 3.024458 2.720023 4.205412 9.469921 2.158785 34 H 3.985758 3.302160 3.914782 11.049475 2.200495 35 H 2.746880 5.333690 7.092920 9.263823 2.808512 36 H 4.030404 5.489103 6.788554 11.018650 2.767407 37 H 3.216361 6.408293 7.849505 10.085576 3.494130 38 H 3.794356 2.055952 4.154716 9.728663 1.936568 39 H 5.212321 3.583042 4.914531 11.444218 2.723089 40 H 7.581289 5.774283 5.179886 15.046591 4.715562 41 H 7.524456 5.209097 5.612660 13.910403 4.717616 42 H 6.392541 3.226186 2.154345 13.054606 3.916122 43 H 3.358067 7.319923 8.667174 7.726620 5.769268 44 H 7.262477 2.101850 2.150449 12.344390 4.910918 45 H 4.091892 8.459735 10.127768 5.636046 7.099014 46 H 2.466195 5.917364 8.075904 5.653354 4.795772 47 H 5.842185 9.913267 11.765993 3.487300 8.898958 48 H 4.859707 7.875934 10.075702 3.488179 7.215218 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063049 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064517 1.393441 3.849215 4.492098 17 C 3.545890 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415779 5.878292 4.268986 2.216208 19 C 4.441823 4.372821 2.449471 4.862570 5.827117 20 C 4.720430 4.817822 2.436607 4.643328 6.143074 21 C 4.797902 2.528389 3.431249 6.004039 5.390097 22 C 3.914207 4.499509 6.159343 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560560 7.016719 5.310073 3.584610 25 C 5.598197 3.473045 4.010938 6.515235 6.178486 26 C 6.158524 6.707869 8.314620 6.567132 4.720261 27 C 5.221228 5.807929 7.019534 5.360275 4.125120 28 C 7.352763 7.845308 9.418976 7.640368 5.970894 29 C 6.584389 7.088731 8.293277 6.626784 5.510806 30 C 7.534778 8.010564 9.409039 7.665445 6.300202 31 C 8.918640 9.347915 10.717409 8.977300 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454835 4.185357 2.639270 34 H 2.721107 1.089949 2.898240 4.204141 3.026221 35 H 2.159321 4.167301 3.515730 1.090433 2.734106 36 H 2.170118 4.239997 2.694323 1.092382 3.443079 37 H 2.162523 4.697370 4.011804 1.092037 2.723310 38 H 3.226649 2.447238 2.689630 3.762392 3.748967 39 H 3.730040 3.917958 2.132777 3.569880 4.906352 40 H 5.160962 5.044289 3.425997 5.656406 6.477615 41 H 5.600923 5.737747 3.423524 5.337799 6.997639 42 H 4.941328 2.861446 3.751012 6.231366 5.523392 43 H 4.949238 5.357355 7.155713 5.826231 3.494562 44 H 6.457930 4.456084 4.798399 7.242262 7.037083 45 H 6.334336 6.881220 8.582116 6.861773 4.839734 46 H 4.574547 5.196200 6.166649 4.617052 3.723188 47 H 8.290895 8.755054 10.407607 8.609706 6.866765 48 H 7.055560 7.524405 8.543942 6.966971 6.148401 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767228 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398749 4.189255 6.859914 4.127156 4.809249 22 C 6.646951 7.245640 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745193 1.475051 9.254289 9.116457 25 C 4.531108 4.159350 7.377925 5.128839 4.792026 26 C 9.121711 9.106146 2.508299 10.483582 10.473146 27 C 8.092843 7.513895 2.483595 9.390193 8.886959 28 C 10.316844 10.099786 3.779016 11.670375 11.478459 29 C 9.415916 8.685049 3.763031 10.695061 10.045671 30 C 10.448302 9.911560 4.266800 11.766141 11.284960 31 C 11.802143 11.137162 5.704947 13.104661 12.499387 32 H 2.764990 3.840235 4.315443 3.983077 4.804383 33 H 4.122718 4.471344 3.648947 5.449180 5.723126 34 H 2.942552 4.211790 4.667376 4.231145 5.211954 35 H 4.560609 3.778951 4.066316 5.578485 4.940558 36 H 3.393696 2.953435 5.334120 4.168963 3.801349 37 H 4.581387 4.586179 4.292227 5.538646 5.538121 38 H 3.964813 2.858731 4.913369 5.016010 4.172589 39 H 3.354320 1.083662 6.547122 3.872964 2.149052 40 H 2.153686 3.871946 8.652158 1.082645 3.412904 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.331000 4.695791 7.083375 3.994131 5.207184 43 H 7.561851 8.280494 2.213116 8.908308 9.542033 44 H 5.405535 4.679181 8.120143 5.875535 5.195334 45 H 9.245984 9.498318 2.735570 10.610789 10.839816 46 H 7.322618 6.547563 2.671348 8.575357 7.909947 47 H 11.253711 11.133737 4.655852 12.616015 12.510980 48 H 9.754727 8.768522 4.633225 10.978473 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828745 0.000000 23 C 4.758421 8.822299 0.000000 24 C 7.921344 2.537254 9.766831 0.000000 25 C 2.090488 7.697031 5.220353 8.152743 0.000000 26 C 9.006258 3.024563 11.070627 1.401107 9.319125 27 C 8.082705 3.766198 9.711543 1.400661 7.965245 28 C 10.080023 4.406229 12.172971 2.421726 10.190225 29 C 9.261636 4.947835 10.946257 2.421505 8.964172 30 C 10.194773 5.204323 12.116349 2.791899 10.028381 31 C 11.455872 6.618332 13.393467 4.230062 11.145645 32 H 4.771199 4.231647 4.833510 5.696985 5.925307 33 H 3.247142 3.812089 6.102912 4.677488 3.887983 34 H 2.643767 4.432740 5.190451 5.956537 4.134245 35 H 6.320116 4.865797 5.704530 4.856658 6.508989 36 H 5.987236 5.799076 4.309326 6.372101 6.460072 37 H 6.876430 4.680712 5.933328 5.332227 7.535408 38 H 3.771802 5.619506 5.062882 5.615333 3.253213 39 H 4.685593 7.216239 3.372961 7.353922 4.246642 40 H 4.577374 8.517832 2.162733 9.982243 5.825365 41 H 5.647612 9.387430 2.141042 9.782372 5.308947 42 H 1.081177 6.850725 4.882535 8.259316 3.151401 43 H 7.547572 1.079854 9.792207 2.941932 8.482237 44 H 3.134655 8.547867 5.754034 8.766377 1.080431 45 H 9.153957 2.729462 11.315844 2.161584 9.688963 46 H 7.435659 4.028631 8.799726 2.146040 7.201872 47 H 10.955866 5.071108 13.168123 3.406358 11.128237 48 H 9.589069 5.889958 11.098077 3.406361 9.065807 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806463 6.149682 8.075900 7.528619 8.390661 33 H 5.780700 4.950282 6.877400 6.193711 7.054121 34 H 6.988974 6.420791 8.219729 7.741335 8.550403 35 H 6.176561 4.654184 7.116004 5.837033 6.969781 36 H 7.648325 6.342955 8.704449 7.577586 8.672886 37 H 6.462795 5.534560 7.555844 6.774979 7.691142 38 H 6.955081 5.254532 7.815439 6.342941 7.548525 39 H 8.744783 6.943557 9.630489 8.022765 9.309264 40 H 11.153283 10.224979 12.388477 11.556672 12.572585 41 H 11.163471 9.422883 12.095297 10.502746 11.794531 42 H 9.274415 8.582632 10.428129 9.816514 10.673590 43 H 2.918414 4.303617 4.249160 5.302193 5.278467 44 H 9.939300 8.434818 10.709400 9.324442 10.427449 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379086 3.333624 0.000000 34 H 9.928671 2.566053 1.782873 0.000000 35 H 8.218366 3.061711 4.259112 4.695702 0.000000 36 H 9.956968 2.504803 4.744240 4.525664 1.777798 37 H 9.003746 2.489248 4.906691 4.832541 1.774855 38 H 8.728113 4.038493 2.561579 3.504908 3.445336 39 H 10.466153 4.293025 4.513016 4.671305 3.443483 40 H 13.937592 4.519610 6.127586 4.697428 6.465881 41 H 12.944988 5.777840 6.578203 6.219791 5.491009 42 H 11.981569 4.679418 3.638697 2.536017 6.706068 43 H 6.620857 5.168317 4.627729 5.194615 5.928362 44 H 11.456314 6.865323 4.777288 5.185969 7.123366 45 H 4.587777 6.827831 5.989853 6.995718 6.632351 46 H 4.602265 5.587075 4.443331 5.919009 3.813173 47 H 2.673263 8.952486 7.774411 9.061420 8.130945 48 H 2.673062 8.064300 6.677429 8.280406 6.065659 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.798000 0.000000 39 H 3.080954 4.623816 2.397948 0.000000 40 H 4.991605 6.210277 5.991031 4.955543 0.000000 41 H 4.454865 6.225478 4.733090 2.503268 4.296827 42 H 6.209568 6.993059 4.582495 5.349227 4.207077 43 H 6.843922 5.658399 6.597545 8.271191 9.357602 44 H 7.145819 8.296362 3.770859 4.608799 6.600529 45 H 7.949332 6.662453 7.477688 9.249060 11.192621 46 H 5.524768 4.943682 4.330782 5.920595 9.461813 47 H 9.685537 8.461806 8.850738 10.690526 13.297018 48 H 7.831952 7.198454 6.433487 8.000945 11.896708 41 42 43 44 45 41 H 0.000000 42 H 6.131477 0.000000 43 H 10.429482 7.500922 0.000000 44 H 5.513185 4.167609 9.336352 0.000000 45 H 11.601482 9.300069 2.270611 10.388433 0.000000 46 H 8.400355 8.003044 4.771635 7.640088 4.294485 47 H 13.148716 11.257191 4.706574 11.657771 2.462448 48 H 10.447336 10.234818 6.321893 9.311251 4.958870 46 47 48 46 H 0.000000 47 H 4.958878 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987467789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3459 2659. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000003026 -0.000001842 2 9 0.000000306 -0.000002413 -0.000000479 3 9 -0.000000195 0.000001232 -0.000000159 4 8 -0.000000159 0.000001296 0.000000503 5 7 -0.000000056 -0.000001301 0.000003032 6 7 0.000000010 -0.000000177 -0.000001263 7 7 -0.000000435 0.000000216 0.000003777 8 7 -0.000000107 -0.000001320 0.000004711 9 7 -0.000000369 0.000002712 -0.000000077 10 6 0.000000125 -0.000000057 0.000000197 11 6 0.000000166 -0.000000447 -0.000001610 12 6 0.000000114 -0.000001378 0.000001368 13 6 -0.000000192 0.000000271 -0.000000003 14 6 0.000000022 0.000001039 -0.000002797 15 6 0.000000402 -0.000001070 -0.000001750 16 6 0.000000213 -0.000000847 -0.000000254 17 6 -0.000000253 0.000001916 0.000000239 18 6 0.000000111 -0.000001131 -0.000001449 19 6 -0.000000033 -0.000000624 -0.000000473 20 6 -0.000000277 0.000002244 0.000000200 21 6 0.000000179 -0.000001999 0.000003506 22 6 0.000000457 -0.000002827 -0.000001590 23 6 0.000000009 0.000000969 0.000000066 24 6 0.000000111 -0.000000286 -0.000001125 25 6 -0.000000356 0.000000406 0.000004872 26 6 0.000000319 -0.000001089 -0.000001403 27 6 -0.000000121 0.000001371 -0.000000715 28 6 0.000000044 -0.000000358 -0.000001183 29 6 -0.000000248 0.000002077 -0.000000247 30 6 -0.000000079 0.000001238 -0.000000545 31 6 -0.000000141 0.000002157 -0.000000382 32 1 0.000000277 -0.000001439 -0.000002082 33 1 0.000000056 -0.000001402 0.000001590 34 1 0.000000210 -0.000002592 0.000000834 35 1 -0.000000048 0.000002016 -0.000002426 36 1 0.000000022 0.000001496 -0.000002862 37 1 0.000000182 0.000000684 -0.000004076 38 1 -0.000000247 0.000001580 0.000001769 39 1 -0.000000348 0.000002890 0.000000548 40 1 0.000000256 -0.000001622 -0.000000522 41 1 -0.000000411 0.000003461 0.000000417 42 1 0.000000128 -0.000003132 0.000003016 43 1 0.000000569 -0.000003704 -0.000001722 44 1 -0.000000526 0.000001052 0.000005873 45 1 0.000000377 -0.000002420 -0.000001828 46 1 -0.000000184 0.000001950 -0.000000384 47 1 0.000000203 -0.000000989 -0.000001338 48 1 -0.000000404 0.000003377 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005873 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000049 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= -3.55D-11 DEPred=-1.93D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00263 0.00365 0.00513 0.00568 Eigenvalues --- 0.00919 0.00962 0.01278 0.01499 0.01517 Eigenvalues --- 0.01621 0.01842 0.01955 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02198 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02259 Eigenvalues --- 0.02273 0.02280 0.02292 0.02338 0.02488 Eigenvalues --- 0.02512 0.02700 0.02743 0.02824 0.04062 Eigenvalues --- 0.04882 0.05187 0.05328 0.05634 0.05642 Eigenvalues --- 0.05726 0.05793 0.06321 0.06687 0.07055 Eigenvalues --- 0.07829 0.08286 0.08394 0.09262 0.12550 Eigenvalues --- 0.14577 0.14881 0.15853 0.15966 0.15981 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16025 0.16066 0.16127 0.16299 0.17242 Eigenvalues --- 0.17693 0.19751 0.20425 0.21452 0.22033 Eigenvalues --- 0.22491 0.22765 0.23435 0.23972 0.24092 Eigenvalues --- 0.24345 0.24447 0.24904 0.24998 0.25174 Eigenvalues --- 0.25393 0.25738 0.25998 0.26871 0.27788 Eigenvalues --- 0.28331 0.29383 0.29735 0.30754 0.31619 Eigenvalues --- 0.32816 0.33334 0.33993 0.34343 0.34544 Eigenvalues --- 0.34569 0.34606 0.34743 0.34995 0.35162 Eigenvalues --- 0.35473 0.35499 0.35517 0.35570 0.35633 Eigenvalues --- 0.35715 0.35770 0.35952 0.36112 0.36302 Eigenvalues --- 0.37108 0.39807 0.40680 0.42074 0.42573 Eigenvalues --- 0.43014 0.43401 0.44535 0.46073 0.46348 Eigenvalues --- 0.46748 0.46887 0.47391 0.47523 0.47665 Eigenvalues --- 0.48108 0.49174 0.50122 0.50680 0.52413 Eigenvalues --- 0.53110 0.53296 0.54808 0.56844 0.60835 Eigenvalues --- 0.64208 0.66356 1.29665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.05773821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51889583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00001 0.00001 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02885 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 0.00000 0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78880 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12612 0.00000 0.00000 0.00001 0.00001 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95476 0.00000 0.00000 0.00005 0.00005 -2.95470 D90 0.18699 0.00000 0.00000 0.00005 0.00005 0.18705 D91 0.19557 0.00000 0.00000 0.00006 0.00006 0.19563 D92 -2.94586 0.00000 0.00000 0.00006 0.00006 -2.94581 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00001 0.00001 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00001 0.00001 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.246169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558261 2.612196 2 9 0 -3.552797 -0.913473 1.744695 3 9 0 -6.942273 -0.983782 -1.480277 4 8 0 -0.784727 0.299795 -1.228687 5 7 0 -2.195084 2.003856 0.780033 6 7 0 1.567061 -1.040565 0.239580 7 7 0 -1.987672 2.740475 -0.330796 8 7 0 -3.818708 3.468485 0.763977 9 7 0 8.690407 0.793392 -1.725981 10 6 0 -1.505636 -0.182740 -0.121260 11 6 0 -0.868712 -1.542328 0.286352 12 6 0 -1.380653 0.832188 1.040500 13 6 0 -2.976781 -0.398528 -0.489472 14 6 0 -0.781414 -2.492657 -0.910478 15 6 0 0.496270 -1.355252 0.897795 16 6 0 -3.934130 -0.758531 0.456868 17 6 0 -3.422976 -0.244145 -1.802619 18 6 0 2.665674 -0.935737 1.068866 19 6 0 -5.270530 -0.961038 0.160301 20 6 0 -4.755764 -0.438713 -2.154001 21 6 0 -3.296032 2.440595 1.410774 22 6 0 2.411264 -1.178433 2.391193 23 6 0 -5.654891 -0.793808 -1.161577 24 6 0 3.970061 -0.574372 0.482550 25 6 0 -2.984942 3.607713 -0.295449 26 6 0 5.154757 -0.667913 1.224740 27 6 0 4.028575 -0.127850 -0.843740 28 6 0 6.371131 -0.314998 0.662382 29 6 0 5.240758 0.226051 -1.417012 30 6 0 6.415555 0.134387 -0.662839 31 6 0 7.675687 0.499457 -1.251995 32 1 0 -1.522903 -1.974269 1.051116 33 1 0 -0.335063 1.139782 1.120130 34 1 0 -1.708664 0.407017 1.988987 35 1 0 -0.118683 -2.072791 -1.667805 36 1 0 -1.769875 -2.649081 -1.348399 37 1 0 -0.384394 -3.458553 -0.591157 38 1 0 -1.020717 1.236762 -1.346074 39 1 0 -2.697591 0.027142 -2.560606 40 1 0 -5.980163 -1.235953 0.930341 41 1 0 -5.099537 -0.319852 -3.174288 42 1 0 -3.663231 1.988298 2.321563 43 1 0 3.089880 -1.147474 3.230601 44 1 0 -3.107209 4.364430 -1.056870 45 1 0 5.132899 -1.030780 2.246620 46 1 0 3.110550 -0.060563 -1.415536 47 1 0 7.286374 -0.390485 1.238541 48 1 0 5.283781 0.573917 -2.443004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535232 4.239721 6.294938 0.000000 5 N 4.973403 3.359280 6.047379 2.987957 0.000000 6 N 2.561358 5.338021 8.681584 3.079493 4.869735 7 N 5.886407 4.484263 6.303926 2.865345 1.348914 8 N 7.041418 4.498230 5.883538 4.818334 2.186676 9 N 9.346537 12.839588 15.735292 9.501005 11.235624 10 C 3.803127 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349890 2.386590 3.818167 12 C 3.568687 2.874271 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827391 14 C 3.954204 4.150221 6.368482 2.810526 5.007486 15 C 1.745315 4.160211 7.818257 2.983631 4.305910 16 C 5.220256 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255128 9.940478 4.325571 5.687847 19 C 6.530495 2.337343 2.342379 4.862244 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596931 21 C 5.816032 3.380414 5.777509 4.225686 1.341887 22 C 1.715825 6.004847 10.124961 5.050054 5.825911 23 C 7.475463 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635535 11.095015 5.128402 6.689153 25 C 7.007953 4.992572 6.176254 4.080956 2.086360 26 C 4.700654 8.726520 12.399800 6.498710 7.833025 27 C 4.972036 8.049498 11.022582 4.847571 6.776042 28 C 6.075740 10.000697 13.501297 7.427006 8.875302 29 C 6.289773 9.413900 12.243119 6.028879 7.954832 30 C 6.757160 10.308360 13.429449 7.224376 8.928600 31 C 8.191116 11.707066 14.694791 8.462802 10.189430 32 H 2.790744 2.393076 6.062886 3.303600 4.043611 33 H 3.269380 3.867784 7.411267 2.534703 2.078935 34 H 3.210741 2.281271 6.431235 3.349415 2.061084 35 H 4.398000 4.978184 6.912488 2.503119 5.188680 36 H 4.820728 3.969683 5.435468 3.111385 5.134282 37 H 3.894289 4.687474 7.065465 3.833000 5.915798 38 H 5.159936 4.537377 6.325635 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914049 40 H 6.947195 2.580557 2.607744 5.832022 4.984554 41 H 8.322580 5.190490 2.589624 4.773563 5.428823 42 H 5.671217 2.960616 5.834327 4.872484 2.128852 43 H 2.452292 6.810861 11.084371 6.082139 6.623218 44 H 7.964857 5.991959 6.594723 4.684517 3.127058 45 H 4.426998 8.700978 12.637317 6.990457 8.065930 46 H 4.901565 7.423929 10.095335 3.916370 6.101811 47 H 6.777902 10.863579 14.498220 8.467962 9.789850 48 H 7.115632 9.891121 12.362430 6.194877 8.268381 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613730 10.943447 13.032036 0.000000 10 C 3.210535 2.970092 4.411960 10.367605 0.000000 11 C 2.487357 4.469378 5.834282 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444193 1.547703 13 C 4.646529 3.294974 4.151357 11.792917 1.531801 14 C 2.991077 5.401552 6.896678 10.058755 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533946 16 C 5.512700 4.080705 4.239729 12.905512 2.561904 17 C 5.450259 3.624129 4.530744 12.157976 2.550868 18 C 1.380455 6.093211 7.844574 6.862832 4.402640 19 C 6.838513 4.971874 4.700307 14.196613 3.854796 20 C 6.787457 4.592782 4.965770 13.509285 3.841990 21 C 6.094246 2.198818 1.322156 12.499089 3.526263 22 C 2.315410 6.489815 7.940669 7.763172 4.758774 23 C 7.360755 5.160412 5.024586 14.443868 4.321109 24 C 2.459833 6.866172 8.780024 5.387954 5.522791 25 C 6.527900 1.322082 1.355335 12.094652 4.072618 26 C 3.739114 8.065425 9.891672 4.831458 6.812337 27 C 2.840015 6.684731 8.780560 4.833188 5.581441 28 C 4.876915 8.954993 10.870046 3.508823 7.916758 29 C 4.224294 7.729967 9.866307 3.509617 6.881854 30 C 5.069790 8.804327 10.857816 2.596056 7.946014 31 C 6.473931 9.962493 12.041611 1.157893 9.275810 32 H 3.328404 4.935028 5.914114 10.940014 2.141108 33 H 3.024459 2.720023 4.205412 9.469922 2.158786 34 H 3.985762 3.302160 3.914782 11.049477 2.200495 35 H 2.746879 5.333689 7.092918 9.263825 2.808511 36 H 4.030403 5.489104 6.788554 11.018652 2.767406 37 H 3.216359 6.408294 7.849507 10.085577 3.494129 38 H 3.794353 2.055953 4.154715 9.728661 1.936569 39 H 5.212321 3.583045 4.914529 11.444222 2.723089 40 H 7.581288 5.774291 5.179894 15.046591 4.715562 41 H 7.524456 5.209103 5.612660 13.910408 4.717616 42 H 6.392544 3.226186 2.154345 13.054607 3.916121 43 H 3.358067 7.319920 8.667174 7.726614 5.769268 44 H 7.262475 2.101851 2.150449 12.344381 4.910922 45 H 4.091883 8.459785 10.127828 5.636047 7.099027 46 H 2.466206 5.917291 8.075833 5.653354 4.795753 47 H 5.842180 9.913307 11.766041 3.487301 8.898970 48 H 4.859713 7.875876 10.075642 3.488178 7.215206 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670445 4.415781 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817821 2.436607 4.643328 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390097 22 C 3.914207 4.499511 6.159344 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560562 7.016720 5.310071 3.584610 25 C 5.598200 3.473046 4.010945 6.515237 6.178486 26 C 6.158519 6.707893 8.314626 6.567113 4.720258 27 C 5.221234 5.807907 7.019529 5.360295 4.125123 28 C 7.352760 7.845328 9.418982 7.640353 5.970892 29 C 6.584394 7.088713 8.293273 6.626802 5.510809 30 C 7.534779 8.010565 9.409040 7.665446 6.300202 31 C 8.918641 9.347916 10.717411 8.977302 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898238 4.204141 3.026223 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723311 38 H 3.226648 2.447237 2.689633 3.762390 3.748964 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656405 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523394 43 H 4.949239 5.357356 7.155714 5.826231 3.494563 44 H 6.457933 4.456085 4.798408 7.242265 7.037083 45 H 6.334325 6.881259 8.582125 6.861739 4.839726 46 H 4.574558 5.196154 6.166638 4.617094 3.723195 47 H 8.290889 8.755085 10.407615 8.609682 6.866761 48 H 7.055569 7.524372 8.543935 6.967001 6.148406 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398751 4.189252 6.859917 4.127158 4.809246 22 C 6.646951 7.245640 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254290 9.116459 25 C 4.531117 4.159356 7.377924 5.128850 4.792034 26 C 9.121717 9.106151 2.508298 10.483585 10.473149 27 C 8.092838 7.513893 2.483595 9.390189 8.886958 28 C 10.316849 10.099791 3.779016 11.670379 11.478463 29 C 9.415912 8.685048 3.763030 10.695058 10.045671 30 C 10.448303 9.911563 4.266799 11.766142 11.284962 31 C 11.802144 11.137165 5.704946 13.104662 12.499390 32 H 2.764990 3.840235 4.315443 3.983076 4.804383 33 H 4.122717 4.471345 3.648949 5.449179 5.723127 34 H 2.942548 4.211787 4.667382 4.231141 5.211950 35 H 4.560609 3.778951 4.066314 5.578485 4.940558 36 H 3.393696 2.953435 5.334118 4.168963 3.801349 37 H 4.581386 4.586179 4.292225 5.538645 5.538121 38 H 3.964816 2.858735 4.913367 5.016014 4.172593 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330997 4.695785 7.083380 3.994127 5.207177 43 H 7.561851 8.280495 2.213115 8.908308 9.542034 44 H 5.405546 4.679189 8.120142 5.875549 5.195345 45 H 9.245991 9.498322 2.735569 10.610793 10.839819 46 H 7.322607 6.547557 2.671348 8.575350 7.909945 47 H 11.253719 11.133744 4.655852 12.616021 12.510985 48 H 9.754720 8.768519 4.633224 10.978468 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828749 0.000000 23 C 4.758420 8.822299 0.000000 24 C 7.921346 2.537253 9.766832 0.000000 25 C 2.090488 7.697031 5.220363 8.152741 0.000000 26 C 9.006290 3.024566 11.070630 1.401107 9.319155 27 C 8.082673 3.766193 9.711542 1.400661 7.965204 28 C 10.080051 4.406229 12.172974 2.421726 10.190251 29 C 9.261607 4.947831 10.946256 2.421504 8.964133 30 C 10.194773 5.204321 12.116351 2.791899 10.028376 31 C 11.455871 6.618329 13.393470 4.230062 11.145639 32 H 4.771201 4.231647 4.833510 5.696985 5.925312 33 H 3.247141 3.812090 6.102912 4.677491 3.887983 34 H 2.643767 4.432745 5.190447 5.956543 4.134246 35 H 6.320114 4.865797 5.704530 4.856657 6.508989 36 H 5.987236 5.799076 4.309326 6.372100 6.460075 37 H 6.876431 4.680712 5.933328 5.332225 7.535410 38 H 3.771800 5.619504 5.062886 5.615331 3.253214 39 H 4.685589 7.216240 3.372961 7.353924 4.246645 40 H 4.577377 8.517831 2.162733 9.982243 5.825377 41 H 5.647609 9.387431 2.141042 9.782374 5.308954 42 H 1.081177 6.850731 4.882529 8.259321 3.151402 43 H 7.547574 1.079854 9.792207 2.941929 8.482234 44 H 3.134655 8.547865 5.754048 8.766375 1.080431 45 H 9.154013 2.729469 11.315846 2.161584 9.689019 46 H 7.435597 4.028625 8.799722 2.146040 7.201796 47 H 10.955912 5.071111 13.168128 3.406358 11.128282 48 H 9.589019 5.889952 11.098075 3.406361 9.065743 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806457 6.149688 8.075895 7.528624 8.390661 33 H 5.780728 4.950254 6.877424 6.193688 7.054122 34 H 6.988999 6.420774 8.219750 7.741321 8.550407 35 H 6.176542 4.654206 7.115989 5.837053 6.969782 36 H 7.648307 6.342974 8.704434 7.577603 8.672887 37 H 6.462766 5.534589 7.555821 6.775004 7.691142 38 H 6.955095 5.254509 7.815452 6.342921 7.548523 39 H 8.744787 6.943555 9.630495 8.022765 9.309267 40 H 11.153286 10.224975 12.388480 11.556669 12.572585 41 H 11.163473 9.422884 12.095300 10.502748 11.794535 42 H 9.274448 8.582605 10.428158 9.816490 10.673592 43 H 2.918420 4.303607 4.249162 5.302183 5.278461 44 H 9.939331 8.434774 10.709426 9.324400 10.427443 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379088 3.333623 0.000000 34 H 9.928674 2.566054 1.782873 0.000000 35 H 8.218368 3.061711 4.259111 4.695702 0.000000 36 H 9.956969 2.504803 4.744239 4.525663 1.777798 37 H 9.003747 2.489249 4.906691 4.832542 1.774855 38 H 8.728111 4.038494 2.561580 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671303 3.443483 40 H 13.937593 4.519609 6.127585 4.697423 6.465881 41 H 12.944992 5.777840 6.578204 6.219788 5.491009 42 H 11.981570 4.679421 3.638698 2.536017 6.706066 43 H 6.620851 5.168318 4.627727 5.194620 5.928362 44 H 11.456306 6.865329 4.777288 5.185970 7.123366 45 H 4.587778 6.827819 5.989902 6.995758 6.632317 46 H 4.602265 5.587086 4.443273 5.918973 3.813221 47 H 2.673263 8.952478 7.774448 9.061451 8.130921 48 H 2.673062 8.064309 6.677390 8.280380 6.065692 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080953 4.623816 2.397952 0.000000 40 H 4.991604 6.210277 5.991034 4.955543 0.000000 41 H 4.454865 6.225478 4.733094 2.503269 4.296828 42 H 6.209565 6.993060 4.582493 5.349221 4.207074 43 H 6.843923 5.658401 6.597541 8.271192 9.357602 44 H 7.145823 8.296365 3.770861 4.608804 6.600543 45 H 7.949299 6.662401 7.477713 9.249064 11.192625 46 H 5.524807 4.943741 4.330733 5.920589 9.461805 47 H 9.685513 8.461768 8.850759 10.690532 13.297023 48 H 7.831982 7.198497 6.433453 8.000943 11.896703 41 42 43 44 45 41 H 0.000000 42 H 6.131469 0.000000 43 H 10.429482 7.500928 0.000000 44 H 5.513196 4.167609 9.336348 0.000000 45 H 11.601483 9.300126 2.270630 10.388490 0.000000 46 H 8.400355 8.002990 4.771623 7.640008 4.294485 47 H 13.148720 11.257237 4.706580 11.657817 2.462449 48 H 10.447339 10.234773 6.321880 9.311180 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986230827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2253 2120. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003221 -0.000001996 2 9 0.000000285 -0.000002430 -0.000000522 3 9 -0.000000186 0.000001246 -0.000000152 4 8 -0.000000231 0.000001497 0.000000645 5 7 -0.000000267 -0.000001061 0.000002813 6 7 -0.000000180 -0.000000272 -0.000001493 7 7 -0.000000045 0.000000224 0.000003803 8 7 -0.000000149 -0.000001214 0.000005109 9 7 -0.000000299 0.000002751 -0.000000114 10 6 -0.000000150 -0.000000012 0.000000096 11 6 0.000000168 -0.000000397 -0.000001617 12 6 0.000000089 -0.000001401 0.000001284 13 6 -0.000000133 0.000000362 0.000000028 14 6 0.000000065 0.000001022 -0.000002827 15 6 0.000000235 -0.000001039 -0.000001578 16 6 0.000000259 -0.000000825 -0.000000426 17 6 -0.000000121 0.000001903 0.000000471 18 6 0.000000282 -0.000001144 -0.000001291 19 6 0.000000129 -0.000000634 -0.000000243 20 6 -0.000000214 0.000002261 0.000000168 21 6 0.000000056 -0.000002053 0.000003498 22 6 0.000000328 -0.000002755 -0.000001437 23 6 -0.000000149 0.000000942 -0.000000060 24 6 0.000000172 -0.000000294 -0.000001134 25 6 -0.000000394 -0.000000057 0.000004779 26 6 0.000000372 -0.000001105 -0.000001298 27 6 -0.000000095 0.000001338 -0.000000776 28 6 0.000000114 -0.000000217 -0.000001369 29 6 0.000000095 0.000002068 -0.000000224 30 6 0.000000019 0.000001330 -0.000000697 31 6 -0.000000566 0.000001978 -0.000000159 32 1 0.000000325 -0.000001418 -0.000002107 33 1 0.000000043 -0.000001395 0.000001551 34 1 0.000000256 -0.000002550 0.000000809 35 1 -0.000000094 0.000001978 -0.000002374 36 1 0.000000047 0.000001483 -0.000002854 37 1 0.000000181 0.000000675 -0.000004055 38 1 -0.000000266 0.000001526 0.000001738 39 1 -0.000000384 0.000002890 0.000000511 40 1 0.000000201 -0.000001618 -0.000000572 41 1 -0.000000436 0.000003457 0.000000404 42 1 0.000000171 -0.000003094 0.000002976 43 1 0.000000538 -0.000003710 -0.000001708 44 1 -0.000000480 0.000001049 0.000005844 45 1 0.000000353 -0.000002309 -0.000001826 46 1 -0.000000245 0.000001886 -0.000000402 47 1 0.000000140 -0.000000934 -0.000001331 48 1 -0.000000421 0.000003290 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005844 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000078 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -1.59D-11 DEPred=-1.25D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00057 0.00279 0.00408 0.00551 0.00585 Eigenvalues --- 0.00915 0.00967 0.01312 0.01512 0.01532 Eigenvalues --- 0.01624 0.01842 0.01959 0.02091 0.02110 Eigenvalues --- 0.02148 0.02157 0.02187 0.02192 0.02199 Eigenvalues --- 0.02202 0.02209 0.02220 0.02238 0.02263 Eigenvalues --- 0.02273 0.02281 0.02297 0.02340 0.02499 Eigenvalues --- 0.02514 0.02713 0.02789 0.02921 0.04062 Eigenvalues --- 0.04885 0.05199 0.05335 0.05644 0.05651 Eigenvalues --- 0.05729 0.05814 0.06492 0.06762 0.07102 Eigenvalues --- 0.07866 0.08309 0.08403 0.09269 0.12562 Eigenvalues --- 0.14621 0.15096 0.15890 0.15973 0.15989 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16038 0.16085 0.16155 0.16315 0.17264 Eigenvalues --- 0.17757 0.19911 0.20511 0.21619 0.22042 Eigenvalues --- 0.22512 0.22794 0.23446 0.23979 0.24127 Eigenvalues --- 0.24443 0.24483 0.24915 0.25000 0.25198 Eigenvalues --- 0.25406 0.25752 0.26004 0.26904 0.27802 Eigenvalues --- 0.28443 0.29386 0.29731 0.30803 0.31642 Eigenvalues --- 0.32873 0.33472 0.34000 0.34352 0.34560 Eigenvalues --- 0.34577 0.34625 0.34821 0.34998 0.35145 Eigenvalues --- 0.35474 0.35502 0.35541 0.35582 0.35639 Eigenvalues --- 0.35718 0.35784 0.35952 0.36125 0.36326 Eigenvalues --- 0.37131 0.39720 0.40760 0.42091 0.42605 Eigenvalues --- 0.43079 0.43526 0.44597 0.46096 0.46471 Eigenvalues --- 0.46748 0.47129 0.47398 0.47521 0.47655 Eigenvalues --- 0.48076 0.49376 0.50163 0.50956 0.52542 Eigenvalues --- 0.53213 0.53328 0.54846 0.56857 0.61007 Eigenvalues --- 0.64289 0.66644 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.31493175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26536 0.73464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 -0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 -0.00000 0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 0.00000 -0.00000 -0.00734 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12277 0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02957 D60 -3.12667 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00705 D89 -2.95470 -0.00000 -0.00004 -0.00000 -0.00004 -2.95474 D90 0.18705 -0.00000 -0.00004 -0.00000 -0.00004 0.18701 D91 0.19563 -0.00000 -0.00004 -0.00000 -0.00004 0.19559 D92 -2.94581 -0.00000 -0.00004 -0.00000 -0.00004 -2.94585 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 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=-4.609030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558267 2.612192 2 9 0 -3.552799 -0.913480 1.744691 3 9 0 -6.942271 -0.983776 -1.480287 4 8 0 -0.784727 0.299803 -1.228682 5 7 0 -2.195087 2.003853 0.780045 6 7 0 1.567061 -1.040564 0.239578 7 7 0 -1.987676 2.740477 -0.330782 8 7 0 -3.818712 3.468481 0.763996 9 7 0 8.690408 0.793383 -1.725986 10 6 0 -1.505636 -0.182737 -0.121259 11 6 0 -0.868712 -1.542327 0.286348 12 6 0 -1.380654 0.832185 1.040506 13 6 0 -2.976781 -0.398524 -0.489474 14 6 0 -0.781413 -2.492652 -0.910486 15 6 0 0.496270 -1.355253 0.897791 16 6 0 -3.934131 -0.758532 0.456864 17 6 0 -3.422974 -0.244136 -1.802620 18 6 0 2.665675 -0.935738 1.068865 19 6 0 -5.270530 -0.961039 0.160294 20 6 0 -4.755761 -0.438703 -2.154005 21 6 0 -3.296034 2.440589 1.410788 22 6 0 2.411264 -1.178438 2.391190 23 6 0 -5.654890 -0.793803 -1.161583 24 6 0 3.970062 -0.574373 0.482548 25 6 0 -2.984947 3.607714 -0.295430 26 6 0 5.154752 -0.667869 1.224753 27 6 0 4.028582 -0.127897 -0.843757 28 6 0 6.371127 -0.314957 0.662393 29 6 0 5.240765 0.226001 -1.417030 30 6 0 6.415557 0.134382 -0.662843 31 6 0 7.675689 0.499449 -1.252000 32 1 0 -1.522903 -1.974271 1.051110 33 1 0 -0.335064 1.139780 1.120138 34 1 0 -1.708665 0.407010 1.988991 35 1 0 -0.118683 -2.072782 -1.667812 36 1 0 -1.769875 -2.649075 -1.348408 37 1 0 -0.384393 -3.458548 -0.591169 38 1 0 -1.020719 1.236770 -1.346066 39 1 0 -2.697588 0.027155 -2.560605 40 1 0 -5.980164 -1.235957 0.930332 41 1 0 -5.099533 -0.319838 -3.174292 42 1 0 -3.663232 1.988288 2.321576 43 1 0 3.089879 -1.147485 3.230599 44 1 0 -3.107215 4.364434 -1.056847 45 1 0 5.132891 -1.030696 2.246647 46 1 0 3.110562 -0.060643 -1.415564 47 1 0 7.286365 -0.390408 1.238565 48 1 0 5.283793 0.573831 -2.443034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535231 4.239720 6.294938 0.000000 5 N 4.973401 3.359279 6.047378 2.987957 0.000000 6 N 2.561357 5.338023 8.681584 3.079493 4.869738 7 N 5.886406 4.484261 6.303923 2.865345 1.348914 8 N 7.041416 4.498228 5.883539 4.818336 2.186676 9 N 9.346538 12.839591 15.735289 9.501006 11.235632 10 C 3.803126 2.864722 5.660886 1.406748 2.463507 11 C 2.835255 3.118739 6.349890 2.386590 3.818167 12 C 3.568685 2.874271 6.370534 2.405780 1.450499 13 C 4.987395 2.363994 4.129086 2.416442 2.827390 14 C 3.954205 4.150220 6.368481 2.810527 5.007487 15 C 1.745315 4.160212 7.818257 2.983631 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280166 17 C 6.217192 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255130 9.940478 4.325570 5.687848 19 C 6.530497 2.337343 2.342379 4.862243 4.316598 20 C 7.369724 4.107598 2.351984 4.143758 4.596931 21 C 5.816030 3.380414 5.777511 4.225687 1.341887 22 C 1.715825 6.004849 10.124962 5.050052 5.825910 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635537 11.095014 5.128402 6.689156 25 C 7.007952 4.992569 6.176252 4.080957 2.086359 26 C 4.700654 8.726518 12.399799 6.498703 7.833007 27 C 4.972038 8.049506 11.022583 4.847580 6.776072 28 C 6.075740 10.000695 13.501295 7.427000 8.875288 29 C 6.289774 9.413908 12.243118 6.028886 7.954860 30 C 6.757161 10.308363 13.429448 7.224376 8.928607 31 C 8.191117 11.707069 14.694789 8.462803 10.189438 32 H 2.790745 2.393076 6.062887 3.303600 4.043610 33 H 3.269379 3.867785 7.411267 2.534702 2.078935 34 H 3.210740 2.281273 6.431236 3.349415 2.061084 35 H 4.398000 4.978183 6.912486 2.503120 5.188681 36 H 4.820728 3.969681 5.435467 3.111387 5.134282 37 H 3.894290 4.687473 7.065465 3.833001 5.915798 38 H 5.159936 4.537377 6.325633 0.973334 2.547137 39 H 6.416825 4.489070 4.495154 2.346783 3.914049 40 H 6.947198 2.580557 2.607744 5.832022 4.984553 41 H 8.322580 5.190490 2.589624 4.773563 5.428823 42 H 5.671215 2.960616 5.834331 4.872485 2.128852 43 H 2.452291 6.810863 11.084371 6.082138 6.623218 44 H 7.964856 5.991956 6.594719 4.684518 3.127058 45 H 4.426998 8.700972 12.637317 6.990446 8.065895 46 H 4.901567 7.423942 10.095336 3.916391 6.101864 47 H 6.777902 10.863574 14.498218 8.467952 9.789824 48 H 7.115634 9.891132 12.362430 6.194890 8.268424 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043654 2.254157 0.000000 9 N 7.613729 10.943457 13.032047 0.000000 10 C 3.210536 2.970091 4.411960 10.367607 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582974 2.427032 3.601478 10.444199 1.547703 13 C 4.646529 3.294972 4.151357 11.792917 1.531801 14 C 2.991077 5.401552 6.896679 10.058751 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512701 4.080703 4.239728 12.905513 2.561904 17 C 5.450259 3.624128 4.530745 12.157974 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838514 4.971871 4.700306 14.196614 3.854796 20 C 6.787456 4.592780 4.965771 13.509282 3.841990 21 C 6.094248 2.198818 1.322156 12.499098 3.526263 22 C 2.315410 6.489814 7.940668 7.763174 4.758773 23 C 7.360755 5.160409 5.024587 14.443866 4.321109 24 C 2.459833 6.866176 8.780027 5.387955 5.522791 25 C 6.527902 1.322082 1.355335 12.094663 4.072618 26 C 3.739117 8.065407 9.891651 4.831457 6.812332 27 C 2.840011 6.684764 8.780594 4.833188 5.581450 28 C 4.876917 8.954979 10.870029 3.508823 7.916753 29 C 4.224291 7.729999 9.866341 3.509617 6.881861 30 C 5.069790 8.804335 10.857824 2.596056 7.946016 31 C 6.473930 9.962503 12.041621 1.157893 9.275811 32 H 3.328404 4.935027 5.914113 10.940013 2.141108 33 H 3.024462 2.720023 4.205412 9.469930 2.158785 34 H 3.985763 3.302160 3.914782 11.049483 2.200495 35 H 2.746879 5.333690 7.092920 9.263821 2.808511 36 H 4.030402 5.489104 6.788555 11.018647 2.767406 37 H 3.216358 6.408294 7.849507 10.085571 3.494129 38 H 3.794354 2.055953 4.154716 9.728665 1.936568 39 H 5.212320 3.583044 4.914531 11.444219 2.723088 40 H 7.581289 5.774288 5.179893 15.046593 4.715562 41 H 7.524455 5.209101 5.612662 13.910403 4.717616 42 H 6.392545 3.226186 2.154345 13.054615 3.916122 43 H 3.358067 7.319921 8.667174 7.726618 5.769268 44 H 7.262478 2.101851 2.150449 12.344394 4.910921 45 H 4.091890 8.459749 10.127786 5.636046 7.099018 46 H 2.466198 5.917351 8.075892 5.653354 4.795770 47 H 5.842184 9.913280 11.766009 3.487301 8.898962 48 H 4.859709 7.875926 10.075695 3.488178 7.215218 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064517 1.393441 3.849213 4.492098 17 C 3.545890 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827117 20 C 4.720430 4.817822 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431250 6.004040 5.390098 22 C 3.914207 4.499510 6.159343 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510992 24 C 4.938538 5.560565 7.016721 5.310071 3.584610 25 C 5.598200 3.473046 4.010943 6.515238 6.178487 26 C 6.158523 6.707879 8.314622 6.567126 4.720260 27 C 5.221230 5.807929 7.019534 5.360278 4.125121 28 C 7.352762 7.845318 9.418978 7.640362 5.970894 29 C 6.584390 7.088733 8.293278 6.626786 5.510807 30 C 7.534778 8.010570 9.409041 7.665443 6.300202 31 C 8.918640 9.347922 10.717411 8.977298 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898239 4.204141 3.026223 35 H 2.159321 4.167301 3.515728 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447238 2.689631 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906351 40 H 5.160961 5.044288 3.425997 5.656404 6.477615 41 H 5.600924 5.737747 3.423524 5.337798 6.997639 42 H 4.941329 2.861446 3.751011 6.231366 5.523394 43 H 4.949238 5.357356 7.155714 5.826231 3.494563 44 H 6.457932 4.456085 4.798406 7.242265 7.037083 45 H 6.334333 6.881233 8.582119 6.861763 4.839731 46 H 4.574550 5.196195 6.166648 4.617060 3.723190 47 H 8.290893 8.755066 10.407610 8.609698 6.866763 48 H 7.055563 7.524404 8.543942 6.966975 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767228 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398751 4.189254 6.859918 4.127158 4.809249 22 C 6.646952 7.245640 1.368274 8.002132 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745193 1.475051 9.254290 9.116458 25 C 4.531115 4.159355 7.377926 5.128847 4.792032 26 C 9.121714 9.106147 2.508299 10.483584 10.473146 27 C 8.092843 7.513895 2.483595 9.390193 8.886959 28 C 10.316847 10.099788 3.779016 11.670377 11.478460 29 C 9.415917 8.685049 3.763031 10.695061 10.045671 30 C 10.448304 9.911561 4.266800 11.766143 11.284960 31 C 11.802146 11.137163 5.704947 13.104662 12.499387 32 H 2.764990 3.840236 4.315443 3.983077 4.804384 33 H 4.122717 4.471344 3.648950 5.449180 5.723127 34 H 2.942549 4.211788 4.667382 4.231143 5.211951 35 H 4.560608 3.778950 4.066315 5.578483 4.940556 36 H 3.393694 2.953435 5.334119 4.168961 3.801348 37 H 4.581386 4.586179 4.292225 5.538645 5.538121 38 H 3.964815 2.858733 4.913367 5.016012 4.172591 39 H 3.354319 1.083662 6.547121 3.872964 2.149052 40 H 2.153685 3.871946 8.652159 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330999 4.695788 7.083380 3.994130 5.207180 43 H 7.561852 8.280494 2.213116 8.908309 9.542034 44 H 5.405543 4.679188 8.120144 5.875545 5.195343 45 H 9.245987 9.498319 2.735570 10.610791 10.839817 46 H 7.322617 6.547562 2.671348 8.575356 7.909947 47 H 11.253715 11.133739 4.655852 12.616017 12.510982 48 H 9.754728 8.768522 4.633225 10.978473 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828747 0.000000 23 C 4.758422 8.822300 0.000000 24 C 7.921349 2.537254 9.766832 0.000000 25 C 2.090488 7.697030 5.220361 8.152745 0.000000 26 C 9.006271 3.024564 11.070628 1.401107 9.319135 27 C 8.082704 3.766197 9.711543 1.400661 7.965240 28 C 10.080036 4.406229 12.172972 2.421726 10.190235 29 C 9.261636 4.947834 10.946257 2.421504 8.964168 30 C 10.194780 5.204323 12.116350 2.791899 10.028385 31 C 11.455879 6.618331 13.393468 4.230062 11.145649 32 H 4.771200 4.231647 4.833511 5.696985 5.925311 33 H 3.247141 3.812089 6.102912 4.677494 3.887983 34 H 2.643767 4.432745 5.190448 5.956545 4.134245 35 H 6.320115 4.865797 5.704528 4.856656 6.508990 36 H 5.987236 5.799076 4.309325 6.372099 6.460075 37 H 6.876431 4.680712 5.933327 5.332224 7.535410 38 H 3.771802 5.619503 5.062885 5.615333 3.253215 39 H 4.685591 7.216238 3.372961 7.353922 4.246645 40 H 4.577377 8.517833 2.162733 9.982244 5.825373 41 H 5.647612 9.387430 2.141042 9.782372 5.308953 42 H 1.081177 6.850729 4.882532 8.259323 3.151401 43 H 7.547574 1.079854 9.792208 2.941931 8.482235 44 H 3.134655 8.547865 5.754044 8.766379 1.080431 45 H 9.153975 2.729464 11.315845 2.161584 9.688978 46 H 7.435650 4.028630 8.799725 2.146040 7.201859 47 H 10.955883 5.071109 13.168125 3.406358 11.128251 48 H 9.589065 5.889957 11.098077 3.406361 9.065799 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806461 6.149683 8.075898 7.528620 8.390661 33 H 5.780711 4.950282 6.877411 6.193713 7.054128 34 H 6.988986 6.420794 8.219741 7.741339 8.550411 35 H 6.176555 4.654187 7.115999 5.837035 6.969779 36 H 7.648319 6.342957 8.704443 7.577588 8.672884 37 H 6.462785 5.534563 7.555835 6.774980 7.691138 38 H 6.955085 5.254528 7.815443 6.342939 7.548526 39 H 8.744783 6.943556 9.630490 8.022765 9.309264 40 H 11.153285 10.224979 12.388479 11.556673 12.572587 41 H 11.163471 9.422882 12.095297 10.502746 11.794531 42 H 9.274429 8.582632 10.428143 9.816516 10.673598 43 H 2.918416 4.303614 4.249161 5.302190 5.278465 44 H 9.939309 8.434811 10.709409 9.324437 10.427452 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379094 3.333623 0.000000 34 H 9.928679 2.566053 1.782873 0.000000 35 H 8.218364 3.061711 4.259113 4.695702 0.000000 36 H 9.956965 2.504803 4.744240 4.525663 1.777798 37 H 9.003742 2.489249 4.906692 4.832542 1.774855 38 H 8.728115 4.038493 2.561580 3.504908 3.445334 39 H 10.466154 4.293026 4.513017 4.671304 3.443482 40 H 13.937594 4.519610 6.127586 4.697425 6.465879 41 H 12.944988 5.777841 6.578204 6.219789 5.491007 42 H 11.981578 4.679420 3.638697 2.536017 6.706067 43 H 6.620856 5.168318 4.627727 5.194620 5.928362 44 H 11.456317 6.865327 4.777288 5.185970 7.123367 45 H 4.587777 6.827828 5.989868 6.995733 6.632342 46 H 4.602265 5.587078 4.443325 5.919007 3.813182 47 H 2.673263 8.952483 7.774425 9.061434 8.130937 48 H 2.673062 8.064302 6.677428 8.280407 6.065664 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080954 4.623816 2.397950 0.000000 40 H 4.991602 6.210276 5.991033 4.955543 0.000000 41 H 4.454865 6.225477 4.733092 2.503269 4.296828 42 H 6.209566 6.993060 4.582494 5.349224 4.207076 43 H 6.843923 5.658400 6.597541 8.271190 9.357604 44 H 7.145824 8.296365 3.770862 4.608804 6.600539 45 H 7.949323 6.662438 7.477694 9.249060 11.192623 46 H 5.524776 4.943693 4.330772 5.920593 9.461812 47 H 9.685529 8.461793 8.850744 10.690527 13.297021 48 H 7.831957 7.198460 6.433482 8.000944 11.896708 41 42 43 44 45 41 H 0.000000 42 H 6.131473 0.000000 43 H 10.429482 7.500927 0.000000 44 H 5.513194 4.167609 9.336349 0.000000 45 H 11.601482 9.300089 2.270616 10.388448 0.000000 46 H 8.400354 8.003037 4.771632 7.640074 4.294486 47 H 13.148716 11.257210 4.706576 11.657785 2.462448 48 H 10.447336 10.234815 6.321890 9.311240 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984893647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003211 -0.000001829 2 9 0.000000309 -0.000002415 -0.000000510 3 9 -0.000000123 0.000001251 -0.000000135 4 8 -0.000000194 0.000001428 0.000000566 5 7 -0.000000024 -0.000001193 0.000002752 6 7 0.000000241 -0.000000241 -0.000001283 7 7 -0.000000182 0.000000306 0.000003778 8 7 -0.000000106 -0.000001135 0.000004868 9 7 -0.000000246 0.000002762 -0.000000133 10 6 0.000000056 0.000000010 0.000000158 11 6 0.000000154 -0.000000433 -0.000001627 12 6 0.000000052 -0.000001375 0.000001299 13 6 -0.000000041 0.000000365 0.000000071 14 6 0.000000056 0.000001032 -0.000002808 15 6 0.000000223 -0.000001030 -0.000001642 16 6 0.000000087 -0.000000902 -0.000000173 17 6 -0.000000309 0.000001929 0.000000167 18 6 0.000000238 -0.000001139 -0.000001457 19 6 0.000000033 -0.000000617 -0.000000423 20 6 -0.000000292 0.000002232 0.000000250 21 6 -0.000000017 -0.000002016 0.000003539 22 6 0.000000454 -0.000002670 -0.000001757 23 6 -0.000000043 0.000000960 -0.000000033 24 6 0.000000001 -0.000000305 -0.000001144 25 6 -0.000000408 -0.000000022 0.000004873 26 6 0.000000169 -0.000001138 -0.000001434 27 6 -0.000000120 0.000001318 -0.000000521 28 6 0.000000139 -0.000000349 -0.000001142 29 6 -0.000000286 0.000002107 -0.000000310 30 6 -0.000000062 0.000001271 -0.000000581 31 6 -0.000000272 0.000002081 -0.000000313 32 1 0.000000276 -0.000001437 -0.000002087 33 1 0.000000040 -0.000001406 0.000001544 34 1 0.000000227 -0.000002596 0.000000855 35 1 -0.000000063 0.000002006 -0.000002403 36 1 0.000000006 0.000001484 -0.000002864 37 1 0.000000186 0.000000671 -0.000004051 38 1 -0.000000269 0.000001559 0.000001772 39 1 -0.000000343 0.000002888 0.000000521 40 1 0.000000240 -0.000001614 -0.000000557 41 1 -0.000000402 0.000003455 0.000000437 42 1 0.000000128 -0.000003148 0.000003080 43 1 0.000000532 -0.000003701 -0.000001697 44 1 -0.000000485 0.000001021 0.000005878 45 1 0.000000388 -0.000002385 -0.000001842 46 1 -0.000000164 0.000001949 -0.000000376 47 1 0.000000197 -0.000000985 -0.000001357 48 1 -0.000000384 0.000003373 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000031 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= 5.41D-11 DEPred=-4.61D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00263 0.00357 0.00512 0.00568 Eigenvalues --- 0.00918 0.00961 0.01279 0.01499 0.01518 Eigenvalues --- 0.01626 0.01842 0.01953 0.02092 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02262 Eigenvalues --- 0.02273 0.02281 0.02295 0.02338 0.02491 Eigenvalues --- 0.02511 0.02707 0.02771 0.02817 0.04057 Eigenvalues --- 0.04878 0.05168 0.05327 0.05630 0.05643 Eigenvalues --- 0.05721 0.05786 0.06308 0.06700 0.07065 Eigenvalues --- 0.07851 0.08285 0.08390 0.09261 0.12556 Eigenvalues --- 0.14555 0.14693 0.15851 0.15973 0.15983 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16032 0.16077 0.16141 0.16283 0.17243 Eigenvalues --- 0.17720 0.19518 0.20427 0.21555 0.22031 Eigenvalues --- 0.22505 0.22781 0.23436 0.23954 0.24085 Eigenvalues --- 0.24366 0.24438 0.24901 0.24997 0.25149 Eigenvalues --- 0.25401 0.25723 0.25998 0.26871 0.27807 Eigenvalues --- 0.28236 0.29387 0.29764 0.30794 0.31586 Eigenvalues --- 0.32804 0.33215 0.34001 0.34360 0.34545 Eigenvalues --- 0.34572 0.34607 0.34777 0.34999 0.35172 Eigenvalues --- 0.35473 0.35495 0.35510 0.35580 0.35632 Eigenvalues --- 0.35714 0.35785 0.35958 0.36113 0.36282 Eigenvalues --- 0.37108 0.39782 0.40635 0.42113 0.42580 Eigenvalues --- 0.42975 0.43359 0.44539 0.46082 0.46223 Eigenvalues --- 0.46742 0.46931 0.47399 0.47532 0.47680 Eigenvalues --- 0.48117 0.48867 0.50159 0.50641 0.52437 Eigenvalues --- 0.53114 0.53293 0.54791 0.56860 0.60830 Eigenvalues --- 0.64054 0.66325 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.41131337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76213 0.23787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 -0.00000 0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 -0.00000 2.11421 A38 2.18028 0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 -0.00000 2.20436 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 0.00000 0.00000 1.96474 D14 -2.24208 -0.00000 -0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 0.00000 -0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 0.00000 0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83569 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 -0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 -0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25825 0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 -0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00001 -0.00000 0.00001 -2.95473 D90 0.18701 0.00000 0.00001 -0.00000 0.00001 0.18702 D91 0.19559 0.00000 0.00001 0.00000 0.00001 0.19560 D92 -2.94585 0.00000 0.00001 0.00000 0.00001 -2.94584 D93 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 -0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.563553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558265 2.612193 2 9 0 -3.552798 -0.913481 1.744691 3 9 0 -6.942272 -0.983778 -1.480285 4 8 0 -0.784726 0.299803 -1.228682 5 7 0 -2.195087 2.003853 0.780042 6 7 0 1.567062 -1.040566 0.239578 7 7 0 -1.987675 2.740476 -0.330784 8 7 0 -3.818712 3.468482 0.763991 9 7 0 8.690408 0.793383 -1.725986 10 6 0 -1.505636 -0.182737 -0.121259 11 6 0 -0.868712 -1.542327 0.286349 12 6 0 -1.380655 0.832185 1.040506 13 6 0 -2.976781 -0.398525 -0.489473 14 6 0 -0.781413 -2.492652 -0.910485 15 6 0 0.496270 -1.355253 0.897792 16 6 0 -3.934130 -0.758533 0.456864 17 6 0 -3.422974 -0.244136 -1.802620 18 6 0 2.665675 -0.935738 1.068865 19 6 0 -5.270530 -0.961040 0.160295 20 6 0 -4.755761 -0.438704 -2.154004 21 6 0 -3.296035 2.440590 1.410785 22 6 0 2.411264 -1.178435 2.391191 23 6 0 -5.654890 -0.793804 -1.161582 24 6 0 3.970062 -0.574374 0.482548 25 6 0 -2.984947 3.607713 -0.295435 26 6 0 5.154754 -0.667878 1.224750 27 6 0 4.028581 -0.127888 -0.843754 28 6 0 6.371128 -0.314966 0.662391 29 6 0 5.240764 0.226011 -1.417026 30 6 0 6.415557 0.134382 -0.662842 31 6 0 7.675689 0.499450 -1.251999 32 1 0 -1.522903 -1.974271 1.051111 33 1 0 -0.335065 1.139780 1.120138 34 1 0 -1.708667 0.407011 1.988990 35 1 0 -0.118683 -2.072783 -1.667811 36 1 0 -1.769875 -2.649076 -1.348405 37 1 0 -0.384393 -3.458548 -0.591167 38 1 0 -1.020718 1.236770 -1.346066 39 1 0 -2.697589 0.027155 -2.560604 40 1 0 -5.980164 -1.235959 0.930334 41 1 0 -5.099534 -0.319838 -3.174291 42 1 0 -3.663233 1.988290 2.321572 43 1 0 3.089879 -1.147479 3.230600 44 1 0 -3.107214 4.364433 -1.056853 45 1 0 5.132893 -1.030714 2.246642 46 1 0 3.110560 -0.060627 -1.415558 47 1 0 7.286367 -0.390425 1.238560 48 1 0 5.283791 0.573848 -2.443028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535231 4.239721 6.294938 0.000000 5 N 4.973402 3.359281 6.047378 2.987956 0.000000 6 N 2.561357 5.338023 8.681585 3.079494 4.869739 7 N 5.886406 4.484263 6.303924 2.865344 1.348914 8 N 7.041417 4.498231 5.883538 4.818334 2.186676 9 N 9.346538 12.839591 15.735290 9.501006 11.235632 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118738 6.349890 2.386590 3.818167 12 C 3.568686 2.874272 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150219 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983631 4.305911 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255130 9.940478 4.325570 5.687849 19 C 6.530496 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596930 21 C 5.816031 3.380416 5.777510 4.225687 1.341887 22 C 1.715825 6.004848 10.124961 5.050052 5.825910 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635537 11.095014 5.128402 6.689157 25 C 7.007952 4.992571 6.176251 4.080955 2.086359 26 C 4.700654 8.726518 12.399799 6.498704 7.833012 27 C 4.972037 8.049504 11.022583 4.847579 6.776067 28 C 6.075740 10.000695 13.501295 7.427001 8.875292 29 C 6.289774 9.413907 12.243118 6.028885 7.954855 30 C 6.757161 10.308362 13.429448 7.224377 8.928607 31 C 8.191117 11.707068 14.694789 8.462802 10.189438 32 H 2.790745 2.393075 6.062887 3.303600 4.043610 33 H 3.269379 3.867785 7.411267 2.534702 2.078935 34 H 3.210741 2.281272 6.431235 3.349415 2.061084 35 H 4.398001 4.978182 6.912485 2.503120 5.188680 36 H 4.820728 3.969679 5.435467 3.111388 5.134281 37 H 3.894290 4.687472 7.065465 3.833001 5.915798 38 H 5.159935 4.537377 6.325634 0.973334 2.547135 39 H 6.416826 4.489070 4.495154 2.346784 3.914047 40 H 6.947197 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428821 42 H 5.671216 2.960619 5.834329 4.872484 2.128852 43 H 2.452291 6.810862 11.084371 6.082137 6.623217 44 H 7.964856 5.991959 6.594719 4.684516 3.127058 45 H 4.426998 8.700973 12.637317 6.990448 8.065904 46 H 4.901566 7.423939 10.095336 3.916387 6.101855 47 H 6.777902 10.863575 14.498219 8.467954 9.789831 48 H 7.115633 9.891130 12.362430 6.194888 8.268417 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043655 2.254157 0.000000 9 N 7.613729 10.943455 13.032046 0.000000 10 C 3.210537 2.970091 4.411960 10.367607 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582976 2.427032 3.601478 10.444199 1.547703 13 C 4.646530 3.294972 4.151357 11.792917 1.531801 14 C 2.991076 5.401551 6.896679 10.058751 2.546190 15 C 1.295712 4.945137 6.473438 8.868187 2.533947 16 C 5.512701 4.080704 4.239729 12.905512 2.561904 17 C 5.450260 3.624127 4.530744 12.157975 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838514 4.971873 4.700307 14.196614 3.854796 20 C 6.787457 4.592779 4.965769 13.509282 3.841990 21 C 6.094250 2.198818 1.322156 12.499097 3.526263 22 C 2.315410 6.489813 7.940668 7.763174 4.758773 23 C 7.360756 5.160410 5.024586 14.443867 4.321109 24 C 2.459833 6.866176 8.780028 5.387954 5.522792 25 C 6.527903 1.322082 1.355335 12.094661 4.072617 26 C 3.739116 8.065411 9.891656 4.831457 6.812334 27 C 2.840012 6.684758 8.780588 4.833188 5.581448 28 C 4.876917 8.954982 10.870034 3.508823 7.916754 29 C 4.224292 7.729993 9.866335 3.509617 6.881860 30 C 5.069790 8.804334 10.857823 2.596056 7.946016 31 C 6.473930 9.962501 12.041620 1.157893 9.275811 32 H 3.328404 4.935027 5.914114 10.940013 2.141108 33 H 3.024464 2.720022 4.205412 9.469930 2.158786 34 H 3.985765 3.302160 3.914782 11.049484 2.200495 35 H 2.746879 5.333689 7.092919 9.263821 2.808511 36 H 4.030402 5.489104 6.788554 11.018648 2.767406 37 H 3.216357 6.408293 7.849507 10.085571 3.494129 38 H 3.794355 2.055952 4.154715 9.728664 1.936569 39 H 5.212321 3.583042 4.914529 11.444220 2.723089 40 H 7.581288 5.774290 5.179895 15.046592 4.715562 41 H 7.524456 5.209100 5.612659 13.910404 4.717616 42 H 6.392547 3.226186 2.154345 13.054615 3.916122 43 H 3.358067 7.319918 8.667173 7.726617 5.769267 44 H 7.262478 2.101851 2.150449 12.344392 4.910920 45 H 4.091888 8.459757 10.127795 5.636046 7.099020 46 H 2.466200 5.917340 8.075881 5.653354 4.795767 47 H 5.842183 9.913286 11.766017 3.487301 8.898964 48 H 4.859710 7.875917 10.075685 3.488178 7.215216 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492098 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862568 5.827117 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390099 22 C 3.914207 4.499510 6.159343 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510992 24 C 4.938538 5.560566 7.016721 5.310071 3.584610 25 C 5.598199 3.473045 4.010942 6.515236 6.178486 26 C 6.158522 6.707883 8.314623 6.567123 4.720260 27 C 5.221231 5.807926 7.019534 5.360281 4.125121 28 C 7.352762 7.845321 9.418979 7.640360 5.970893 29 C 6.584391 7.088730 8.293277 6.626789 5.510808 30 C 7.534778 8.010570 9.409041 7.665443 6.300202 31 C 8.918640 9.347922 10.717411 8.977298 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026225 35 H 2.159321 4.167300 3.515728 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748964 39 H 3.730041 3.917957 2.132777 3.569881 4.906352 40 H 5.160961 5.044288 3.425997 5.656403 6.477614 41 H 5.600925 5.737746 3.423524 5.337799 6.997640 42 H 4.941330 2.861446 3.751010 6.231366 5.523396 43 H 4.949238 5.357355 7.155713 5.826232 3.494563 44 H 6.457932 4.456084 4.798405 7.242264 7.037083 45 H 6.334331 6.881239 8.582120 6.861758 4.839730 46 H 4.574552 5.196188 6.166646 4.617066 3.723191 47 H 8.290892 8.755071 10.407611 8.609694 6.866763 48 H 7.055564 7.524399 8.543941 6.966980 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767229 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398752 4.189252 6.859919 4.127158 4.809247 22 C 6.646952 7.245640 1.368274 8.002132 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159353 7.377926 5.128848 4.792030 26 C 9.121715 9.106148 2.508298 10.483584 10.473147 27 C 8.092842 7.513895 2.483595 9.390193 8.886959 28 C 10.316848 10.099789 3.779016 11.670377 11.478461 29 C 9.415916 8.685049 3.763030 10.695061 10.045671 30 C 10.448304 9.911562 4.266800 11.766143 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499388 32 H 2.764990 3.840237 4.315443 3.983077 4.804384 33 H 4.122717 4.471344 3.648951 5.449179 5.723126 34 H 2.942549 4.211787 4.667384 4.231141 5.211950 35 H 4.560607 3.778950 4.066315 5.578482 4.940556 36 H 3.393693 2.953436 5.334119 4.168960 3.801349 37 H 4.581385 4.586179 4.292224 5.538644 5.538121 38 H 3.964816 2.858734 4.913367 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652159 1.082645 3.412904 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330999 4.695787 7.083382 3.994129 5.207178 43 H 7.561851 8.280494 2.213115 8.908309 9.542033 44 H 5.405544 4.679186 8.120143 5.875546 5.195341 45 H 9.245988 9.498320 2.735570 10.610791 10.839817 46 H 7.322615 6.547561 2.671348 8.575355 7.909946 47 H 11.253716 11.133740 4.655852 12.616018 12.510983 48 H 9.754726 8.768522 4.633225 10.978472 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828748 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921350 2.537254 9.766832 0.000000 25 C 2.090488 7.697029 5.220360 8.152745 0.000000 26 C 9.006276 3.024564 11.070629 1.401107 9.319140 27 C 8.082699 3.766196 9.711543 1.400661 7.965233 28 C 10.080041 4.406229 12.172973 2.421726 10.190239 29 C 9.261631 4.947833 10.946257 2.421504 8.964162 30 C 10.194780 5.204322 12.116350 2.791899 10.028384 31 C 11.455879 6.618330 13.393468 4.230062 11.145648 32 H 4.771201 4.231647 4.833511 5.696985 5.925311 33 H 3.247141 3.812088 6.102911 4.677495 3.887983 34 H 2.643767 4.432745 5.190447 5.956546 4.134245 35 H 6.320115 4.865798 5.704528 4.856657 6.508988 36 H 5.987236 5.799076 4.309325 6.372099 6.460074 37 H 6.876431 4.680713 5.933327 5.332223 7.535409 38 H 3.771800 5.619502 5.062886 5.615332 3.253213 39 H 4.685589 7.216238 3.372961 7.353923 4.246642 40 H 4.577378 8.517832 2.162733 9.982244 5.825375 41 H 5.647609 9.387430 2.141042 9.782373 5.308950 42 H 1.081177 6.850730 4.882531 8.259325 3.151401 43 H 7.547573 1.079854 9.792208 2.941930 8.482233 44 H 3.134655 8.547864 5.754044 8.766378 1.080431 45 H 9.153984 2.729465 11.315846 2.161584 9.688987 46 H 7.435641 4.028628 8.799725 2.146040 7.201846 47 H 10.955891 5.071109 13.168125 3.406358 11.128258 48 H 9.589057 5.889955 11.098076 3.406361 9.065788 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806460 6.149684 8.075897 7.528621 8.390661 33 H 5.780716 4.950279 6.877416 6.193710 7.054129 34 H 6.988991 6.420792 8.219745 7.741337 8.550412 35 H 6.176552 4.654191 7.115997 5.837039 6.969780 36 H 7.648317 6.342961 8.704441 7.577591 8.672884 37 H 6.462781 5.534568 7.555831 6.774984 7.691138 38 H 6.955087 5.254525 7.815444 6.342935 7.548525 39 H 8.744784 6.943556 9.630491 8.022765 9.309265 40 H 11.153285 10.224978 12.388480 11.556672 12.572586 41 H 11.163471 9.422883 12.095298 10.502747 11.794532 42 H 9.274435 8.582628 10.428148 9.816512 10.673599 43 H 2.918417 4.303613 4.249161 5.302188 5.278464 44 H 9.939314 8.434804 10.709413 9.324430 10.427451 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379095 3.333623 0.000000 34 H 9.928680 2.566054 1.782873 0.000000 35 H 8.218365 3.061711 4.259113 4.695703 0.000000 36 H 9.956966 2.504802 4.744240 4.525663 1.777798 37 H 9.003741 2.489249 4.906692 4.832542 1.774855 38 H 8.728114 4.038494 2.561580 3.504908 3.445334 39 H 10.466154 4.293027 4.513016 4.671303 3.443482 40 H 13.937594 4.519609 6.127585 4.697424 6.465878 41 H 12.944989 5.777842 6.578204 6.219788 5.491008 42 H 11.981578 4.679421 3.638697 2.536017 6.706067 43 H 6.620854 5.168318 4.627726 5.194620 5.928363 44 H 11.456315 6.865327 4.777288 5.185970 7.123365 45 H 4.587777 6.827826 5.989876 6.995739 6.632337 46 H 4.602265 5.587080 4.443316 5.919001 3.813189 47 H 2.673263 8.952482 7.774431 9.061439 8.130934 48 H 2.673062 8.064303 6.677422 8.280403 6.065669 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957403 4.797999 0.000000 39 H 3.080956 4.623817 2.397951 0.000000 40 H 4.991601 6.210275 5.991034 4.955543 0.000000 41 H 4.454866 6.225479 4.733093 2.503269 4.296828 42 H 6.209566 6.993061 4.582493 5.349222 4.207077 43 H 6.843923 5.658401 6.597539 8.271190 9.357603 44 H 7.145822 8.296364 3.770860 4.608801 6.600541 45 H 7.949318 6.662430 7.477697 9.249061 11.192623 46 H 5.524782 4.943701 4.330765 5.920593 9.461811 47 H 9.685526 8.461787 8.850747 10.690528 13.297021 48 H 7.831962 7.198466 6.433476 8.000944 11.896707 41 42 43 44 45 41 H 0.000000 42 H 6.131470 0.000000 43 H 10.429482 7.500927 0.000000 44 H 5.513191 4.167609 9.336347 0.000000 45 H 11.601483 9.300098 2.270619 10.388457 0.000000 46 H 8.400355 8.003029 4.771630 7.640061 4.294486 47 H 13.148717 11.257218 4.706576 11.657792 2.462448 48 H 10.447337 10.234808 6.321887 9.311228 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985137045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3618 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000003069 -0.000001752 2 9 0.000000306 -0.000002410 -0.000000496 3 9 -0.000000075 0.000001256 -0.000000120 4 8 -0.000000192 0.000001351 0.000000556 5 7 0.000000139 -0.000001170 0.000002785 6 7 0.000000340 -0.000000083 -0.000001244 7 7 -0.000000422 0.000000191 0.000003688 8 7 -0.000000234 -0.000001221 0.000004688 9 7 -0.000000218 0.000002764 -0.000000150 10 6 0.000000127 0.000000046 0.000000139 11 6 0.000000142 -0.000000475 -0.000001676 12 6 0.000000046 -0.000001373 0.000001335 13 6 0.000000059 0.000000354 0.000000046 14 6 0.000000062 0.000001025 -0.000002824 15 6 0.000000222 -0.000001152 -0.000001660 16 6 -0.000000023 -0.000000937 -0.000000101 17 6 -0.000000355 0.000001929 0.000000092 18 6 0.000000178 -0.000001058 -0.000001516 19 6 0.000000040 -0.000000609 -0.000000444 20 6 -0.000000323 0.000002216 0.000000299 21 6 -0.000000022 -0.000001978 0.000003580 22 6 0.000000517 -0.000002809 -0.000001832 23 6 -0.000000048 0.000000972 -0.000000073 24 6 -0.000000034 -0.000000299 -0.000001132 25 6 -0.000000222 0.000000193 0.000005057 26 6 0.000000110 -0.000001079 -0.000001441 27 6 -0.000000108 0.000001235 -0.000000477 28 6 0.000000140 -0.000000290 -0.000001118 29 6 -0.000000262 0.000002044 -0.000000332 30 6 -0.000000012 0.000001298 -0.000000636 31 6 -0.000000365 0.000002053 -0.000000260 32 1 0.000000266 -0.000001428 -0.000002066 33 1 0.000000071 -0.000001423 0.000001548 34 1 0.000000226 -0.000002608 0.000000874 35 1 -0.000000060 0.000002015 -0.000002404 36 1 -0.000000007 0.000001487 -0.000002871 37 1 0.000000181 0.000000672 -0.000004040 38 1 -0.000000299 0.000001557 0.000001782 39 1 -0.000000320 0.000002894 0.000000525 40 1 0.000000242 -0.000001610 -0.000000565 41 1 -0.000000392 0.000003454 0.000000446 42 1 0.000000137 -0.000003161 0.000003096 43 1 0.000000520 -0.000003741 -0.000001691 44 1 -0.000000491 0.000001018 0.000005872 45 1 0.000000394 -0.000002333 -0.000001824 46 1 -0.000000145 0.000001907 -0.000000395 47 1 0.000000190 -0.000000936 -0.000001339 48 1 -0.000000374 0.000003321 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005872 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= -3.27D-11 DEPred=-3.56D-12 R= 9.19D+00 Trust test= 9.19D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00049 0.00277 0.00408 0.00564 0.00583 Eigenvalues --- 0.00922 0.00972 0.01314 0.01512 0.01541 Eigenvalues --- 0.01637 0.01842 0.01958 0.02092 0.02110 Eigenvalues --- 0.02147 0.02156 0.02187 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02263 Eigenvalues --- 0.02273 0.02281 0.02303 0.02346 0.02497 Eigenvalues --- 0.02523 0.02720 0.02763 0.02853 0.04065 Eigenvalues --- 0.04883 0.05197 0.05336 0.05645 0.05652 Eigenvalues --- 0.05729 0.05822 0.06505 0.06742 0.07122 Eigenvalues --- 0.07887 0.08316 0.08403 0.09262 0.12569 Eigenvalues --- 0.14601 0.15041 0.15929 0.15974 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16016 Eigenvalues --- 0.16031 0.16084 0.16146 0.16344 0.17268 Eigenvalues --- 0.17842 0.19886 0.20506 0.21639 0.22043 Eigenvalues --- 0.22516 0.22789 0.23450 0.24024 0.24105 Eigenvalues --- 0.24434 0.24485 0.24906 0.25000 0.25200 Eigenvalues --- 0.25421 0.25774 0.26000 0.26893 0.27812 Eigenvalues --- 0.28415 0.29400 0.29763 0.30849 0.31619 Eigenvalues --- 0.32924 0.33525 0.34002 0.34360 0.34559 Eigenvalues --- 0.34577 0.34619 0.34858 0.35000 0.35294 Eigenvalues --- 0.35473 0.35501 0.35539 0.35578 0.35638 Eigenvalues --- 0.35715 0.35790 0.35985 0.36140 0.36328 Eigenvalues --- 0.37217 0.39826 0.40803 0.42121 0.42568 Eigenvalues --- 0.43053 0.43406 0.44667 0.46098 0.46324 Eigenvalues --- 0.46746 0.46823 0.47416 0.47542 0.47701 Eigenvalues --- 0.48221 0.49281 0.50154 0.50892 0.52502 Eigenvalues --- 0.53222 0.53373 0.54852 0.56862 0.60890 Eigenvalues --- 0.64237 0.66708 1.29700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.17249749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26442 0.73558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 -0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92474 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 -0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D1 0.00630 0.00000 -0.00000 0.00000 -0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 0.00000 -0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 -0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 -0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 -0.00000 0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 0.00000 -2.98725 D34 -0.83569 0.00000 0.00000 -0.00000 0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00000 0.00000 1.21415 D36 1.17269 -0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 0.00000 0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28076 -0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00705 D89 -2.95473 -0.00000 -0.00001 -0.00000 -0.00001 -2.95474 D90 0.18702 -0.00000 -0.00001 -0.00000 -0.00001 0.18701 D91 0.19560 -0.00000 -0.00001 0.00000 -0.00001 0.19559 D92 -2.94584 -0.00000 -0.00001 0.00000 -0.00001 -2.94585 D93 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.229356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558265 2.612192 2 9 0 -3.552798 -0.913482 1.744691 3 9 0 -6.942272 -0.983777 -1.480286 4 8 0 -0.784727 0.299804 -1.228682 5 7 0 -2.195088 2.003853 0.780044 6 7 0 1.567062 -1.040565 0.239577 7 7 0 -1.987675 2.740477 -0.330781 8 7 0 -3.818713 3.468481 0.763994 9 7 0 8.690409 0.793381 -1.725986 10 6 0 -1.505636 -0.182737 -0.121259 11 6 0 -0.868712 -1.542326 0.286348 12 6 0 -1.380655 0.832185 1.040507 13 6 0 -2.976781 -0.398524 -0.489473 14 6 0 -0.781413 -2.492651 -0.910487 15 6 0 0.496270 -1.355253 0.897791 16 6 0 -3.934131 -0.758533 0.456864 17 6 0 -3.422974 -0.244135 -1.802620 18 6 0 2.665675 -0.935738 1.068864 19 6 0 -5.270530 -0.961040 0.160294 20 6 0 -4.755762 -0.438702 -2.154005 21 6 0 -3.296036 2.440588 1.410787 22 6 0 2.411264 -1.178435 2.391190 23 6 0 -5.654890 -0.793803 -1.161582 24 6 0 3.970062 -0.574374 0.482548 25 6 0 -2.984947 3.607714 -0.295431 26 6 0 5.154752 -0.667871 1.224752 27 6 0 4.028582 -0.127896 -0.843757 28 6 0 6.371127 -0.314959 0.662393 29 6 0 5.240766 0.226002 -1.417029 30 6 0 6.415557 0.134381 -0.662843 31 6 0 7.675689 0.499448 -1.252000 32 1 0 -1.522902 -1.974272 1.051109 33 1 0 -0.335065 1.139780 1.120139 34 1 0 -1.708667 0.407010 1.988991 35 1 0 -0.118683 -2.072781 -1.667813 36 1 0 -1.769874 -2.649074 -1.348408 37 1 0 -0.384392 -3.458547 -0.591170 38 1 0 -1.020719 1.236771 -1.346065 39 1 0 -2.697589 0.027157 -2.560604 40 1 0 -5.980164 -1.235960 0.930333 41 1 0 -5.099534 -0.319837 -3.174291 42 1 0 -3.663235 1.988287 2.321574 43 1 0 3.089879 -1.147480 3.230599 44 1 0 -3.107214 4.364434 -1.056848 45 1 0 5.132891 -1.030699 2.246647 46 1 0 3.110562 -0.060641 -1.415563 47 1 0 7.286365 -0.390412 1.238565 48 1 0 5.283793 0.573832 -2.443033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535230 4.239721 6.294938 0.000000 5 N 4.973400 3.359281 6.047378 2.987956 0.000000 6 N 2.561357 5.338023 8.681585 3.079495 4.869739 7 N 5.886404 4.484263 6.303924 2.865344 1.348914 8 N 7.041415 4.498231 5.883538 4.818334 2.186676 9 N 9.346538 12.839592 15.735290 9.501007 11.235634 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118739 6.349890 2.386590 3.818167 12 C 3.568685 2.874272 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150219 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983631 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217192 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255130 9.940478 4.325570 5.687849 19 C 6.530496 2.337343 2.342379 4.862244 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596930 21 C 5.816030 3.380415 5.777509 4.225686 1.341887 22 C 1.715825 6.004848 10.124961 5.050052 5.825909 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635537 11.095015 5.128402 6.689157 25 C 7.007951 4.992571 6.176252 4.080955 2.086359 26 C 4.700654 8.726517 12.399799 6.498704 7.833009 27 C 4.972038 8.049506 11.022583 4.847581 6.776072 28 C 6.075740 10.000695 13.501295 7.427001 8.875290 29 C 6.289774 9.413908 12.243119 6.028887 7.954860 30 C 6.757161 10.308363 13.429448 7.224377 8.928609 31 C 8.191117 11.707069 14.694790 8.462803 10.189440 32 H 2.790745 2.393075 6.062887 3.303600 4.043610 33 H 3.269378 3.867785 7.411267 2.534702 2.078935 34 H 3.210740 2.281272 6.431235 3.349415 2.061084 35 H 4.398001 4.978183 6.912486 2.503120 5.188680 36 H 4.820729 3.969680 5.435467 3.111387 5.134281 37 H 3.894291 4.687473 7.065465 3.833001 5.915798 38 H 5.159934 4.537377 6.325634 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914048 40 H 6.947196 2.580557 2.607744 5.832022 4.984554 41 H 8.322580 5.190490 2.589624 4.773563 5.428822 42 H 5.671215 2.960617 5.834328 4.872484 2.128852 43 H 2.452291 6.810862 11.084371 6.082137 6.623216 44 H 7.964854 5.991959 6.594720 4.684516 3.127058 45 H 4.426998 8.700971 12.637316 6.990447 8.065897 46 H 4.901567 7.423942 10.095337 3.916391 6.101864 47 H 6.777901 10.863574 14.498218 8.467953 9.789826 48 H 7.115634 9.891132 12.362431 6.194891 8.268425 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043656 2.254157 0.000000 9 N 7.613729 10.943458 13.032049 0.000000 10 C 3.210537 2.970091 4.411960 10.367608 0.000000 11 C 2.487357 4.469377 5.834282 10.043993 1.555731 12 C 3.582976 2.427032 3.601478 10.444200 1.547703 13 C 4.646530 3.294972 4.151356 11.792918 1.531801 14 C 2.991076 5.401551 6.896678 10.058750 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512701 4.080704 4.239729 12.905513 2.561904 17 C 5.450260 3.624128 4.530743 12.157975 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838514 4.971873 4.700307 14.196614 3.854796 20 C 6.787457 4.592780 4.965769 13.509283 3.841990 21 C 6.094250 2.198818 1.322156 12.499100 3.526263 22 C 2.315410 6.489812 7.940668 7.763174 4.758773 23 C 7.360756 5.160410 5.024586 14.443867 4.321109 24 C 2.459833 6.866176 8.780028 5.387955 5.522792 25 C 6.527903 1.322082 1.355335 12.094664 4.072618 26 C 3.739117 8.065407 9.891652 4.831457 6.812333 27 C 2.840011 6.684764 8.780594 4.833188 5.581450 28 C 4.876917 8.954980 10.870032 3.508823 7.916754 29 C 4.224291 7.729999 9.866341 3.509617 6.881862 30 C 5.069789 8.804335 10.857826 2.596056 7.946016 31 C 6.473930 9.962503 12.041623 1.157893 9.275812 32 H 3.328404 4.935027 5.914114 10.940013 2.141108 33 H 3.024464 2.720022 4.205412 9.469932 2.158785 34 H 3.985765 3.302160 3.914782 11.049485 2.200495 35 H 2.746879 5.333689 7.092918 9.263820 2.808511 36 H 4.030402 5.489104 6.788554 11.018647 2.767406 37 H 3.216357 6.408293 7.849506 10.085570 3.494129 38 H 3.794355 2.055952 4.154714 9.728666 1.936569 39 H 5.212321 3.583043 4.914528 11.444220 2.723089 40 H 7.581289 5.774290 5.179894 15.046593 4.715562 41 H 7.524457 5.209101 5.612659 13.910405 4.717616 42 H 6.392547 3.226186 2.154345 13.054618 3.916122 43 H 3.358067 7.319918 8.667172 7.726617 5.769267 44 H 7.262478 2.101851 2.150449 12.344395 4.910921 45 H 4.091889 8.459750 10.127788 5.636046 7.099018 46 H 2.466198 5.917350 8.075891 5.653354 4.795770 47 H 5.842183 9.913281 11.766012 3.487301 8.898963 48 H 4.859709 7.875926 10.075695 3.488178 7.215219 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393442 3.849213 4.492098 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827117 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390098 22 C 3.914207 4.499509 6.159343 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510992 24 C 4.938538 5.560566 7.016721 5.310070 3.584610 25 C 5.598199 3.473045 4.010943 6.515236 6.178486 26 C 6.158522 6.707881 8.314623 6.567125 4.720260 27 C 5.221230 5.807930 7.019535 5.360278 4.125121 28 C 7.352762 7.845319 9.418979 7.640362 5.970893 29 C 6.584390 7.088734 8.293278 6.626786 5.510807 30 C 7.534778 8.010571 9.409041 7.665442 6.300202 31 C 8.918640 9.347923 10.717412 8.977297 7.720464 32 H 1.095172 2.810079 2.640102 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515728 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748964 39 H 3.730041 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656403 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949238 5.357355 7.155713 5.826232 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334332 6.881234 8.582119 6.861762 4.839731 46 H 4.574550 5.196195 6.166648 4.617060 3.723191 47 H 8.290893 8.755068 10.407610 8.609697 6.866763 48 H 7.055563 7.524405 8.543943 6.966975 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767229 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398751 4.189252 6.859919 4.127158 4.809246 22 C 6.646951 7.245639 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159354 7.377926 5.128848 4.792031 26 C 9.121714 9.106148 2.508298 10.483584 10.473147 27 C 8.092844 7.513896 2.483595 9.390194 8.886960 28 C 10.316847 10.099789 3.779016 11.670377 11.478461 29 C 9.415918 8.685050 3.763030 10.695062 10.045672 30 C 10.448305 9.911562 4.266800 11.766143 11.284961 31 C 11.802146 11.137165 5.704946 13.104663 12.499388 32 H 2.764990 3.840236 4.315443 3.983077 4.804384 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942548 4.211787 4.667384 4.231141 5.211950 35 H 4.560607 3.778950 4.066315 5.578483 4.940556 36 H 3.393694 2.953435 5.334119 4.168961 3.801349 37 H 4.581386 4.586179 4.292225 5.538644 5.538121 38 H 3.964816 2.858734 4.913367 5.016013 4.172592 39 H 3.354320 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652159 1.082645 3.412904 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330998 4.695786 7.083382 3.994128 5.207177 43 H 7.561851 8.280494 2.213115 8.908309 9.542033 44 H 5.405544 4.679187 8.120143 5.875547 5.195342 45 H 9.245987 9.498319 2.735570 10.610790 10.839817 46 H 7.322618 6.547563 2.671348 8.575357 7.909948 47 H 11.253715 11.133740 4.655852 12.616018 12.510982 48 H 9.754728 8.768523 4.633224 10.978474 10.094624 21 22 23 24 25 21 C 0.000000 22 C 6.828747 0.000000 23 C 4.758420 8.822299 0.000000 24 C 7.921351 2.537254 9.766832 0.000000 25 C 2.090488 7.697028 5.220361 8.152745 0.000000 26 C 9.006273 3.024564 11.070629 1.401107 9.319136 27 C 8.082704 3.766196 9.711544 1.400661 7.965239 28 C 10.080039 4.406229 12.172973 2.421726 10.190236 29 C 9.261637 4.947834 10.946258 2.421504 8.964168 30 C 10.194782 5.204322 12.116351 2.791899 10.028386 31 C 11.455881 6.618331 13.393469 4.230062 11.145650 32 H 4.771201 4.231647 4.833511 5.696985 5.925311 33 H 3.247141 3.812088 6.102912 4.677495 3.887983 34 H 2.643767 4.432745 5.190447 5.956546 4.134245 35 H 6.320114 4.865798 5.704528 4.856656 6.508988 36 H 5.987235 5.799076 4.309325 6.372099 6.460074 37 H 6.876431 4.680713 5.933327 5.332223 7.535409 38 H 3.771800 5.619502 5.062886 5.615333 3.253213 39 H 4.685588 7.216238 3.372961 7.353923 4.246643 40 H 4.577377 8.517832 2.162733 9.982244 5.825375 41 H 5.647609 9.387430 2.141042 9.782373 5.308951 42 H 1.081177 6.850730 4.882530 8.259326 3.151402 43 H 7.547573 1.079854 9.792207 2.941931 8.482233 44 H 3.134655 8.547863 5.754045 8.766379 1.080431 45 H 9.153978 2.729464 11.315845 2.161584 9.688980 46 H 7.435650 4.028629 8.799726 2.146040 7.201858 47 H 10.955886 5.071109 13.168125 3.406358 11.128253 48 H 9.589065 5.889956 11.098078 3.406361 9.065798 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806461 6.149683 8.075898 7.528620 8.390661 33 H 5.780713 4.950284 6.877413 6.193715 7.054130 34 H 6.988988 6.420795 8.219743 7.741340 8.550413 35 H 6.176554 4.654187 7.115998 5.837035 6.969779 36 H 7.648318 6.342958 8.704442 7.577588 8.672883 37 H 6.462784 5.534563 7.555833 6.774979 7.691136 38 H 6.955085 5.254529 7.815443 6.342939 7.548527 39 H 8.744784 6.943557 9.630491 8.022766 9.309266 40 H 11.153285 10.224979 12.388479 11.556673 12.572587 41 H 11.163471 9.422884 12.095298 10.502747 11.794533 42 H 9.274432 8.582633 10.428147 9.816518 10.673601 43 H 2.918416 4.303614 4.249160 5.302189 5.278465 44 H 9.939310 8.434810 10.709410 9.324437 10.427452 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379096 3.333623 0.000000 34 H 9.928681 2.566054 1.782873 0.000000 35 H 8.218363 3.061711 4.259113 4.695703 0.000000 36 H 9.956965 2.504803 4.744240 4.525663 1.777798 37 H 9.003740 2.489249 4.906692 4.832542 1.774855 38 H 8.728116 4.038494 2.561580 3.504908 3.445334 39 H 10.466155 4.293027 4.513017 4.671303 3.443482 40 H 13.937594 4.519609 6.127585 4.697424 6.465879 41 H 12.944990 5.777841 6.578204 6.219788 5.491008 42 H 11.981580 4.679420 3.638698 2.536018 6.706066 43 H 6.620855 5.168318 4.627725 5.194619 5.928363 44 H 11.456317 6.865327 4.777288 5.185970 7.123365 45 H 4.587777 6.827827 5.989870 6.995735 6.632341 46 H 4.602265 5.587079 4.443325 5.919008 3.813182 47 H 2.673263 8.952483 7.774427 9.061436 8.130937 48 H 2.673062 8.064302 6.677429 8.280409 6.065664 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991602 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209565 6.993060 4.582493 5.349221 4.207075 43 H 6.843923 5.658402 6.597539 8.271190 9.357602 44 H 7.145823 8.296364 3.770860 4.608802 6.600541 45 H 7.949322 6.662436 7.477694 9.249061 11.192622 46 H 5.524776 4.943693 4.330772 5.920595 9.461812 47 H 9.685528 8.461791 8.850745 10.690528 13.297020 48 H 7.831957 7.198459 6.433482 8.000946 11.896708 41 42 43 44 45 41 H 0.000000 42 H 6.131469 0.000000 43 H 10.429482 7.500927 0.000000 44 H 5.513192 4.167609 9.336346 0.000000 45 H 11.601483 9.300092 2.270616 10.388449 0.000000 46 H 8.400356 8.003038 4.771632 7.640072 4.294485 47 H 13.148717 11.257214 4.706575 11.657786 2.462448 48 H 10.447337 10.234816 6.321889 9.311239 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985020389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 822 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000486 -0.000003093 -0.000001903 2 9 0.000000290 -0.000002412 -0.000000522 3 9 -0.000000174 0.000001243 -0.000000147 4 8 -0.000000207 0.000001393 0.000000600 5 7 -0.000000090 -0.000001114 0.000002913 6 7 -0.000000026 -0.000000216 -0.000001403 7 7 -0.000000277 0.000000185 0.000003742 8 7 -0.000000172 -0.000001274 0.000004883 9 7 -0.000000355 0.000002735 -0.000000084 10 6 -0.000000032 -0.000000023 0.000000127 11 6 0.000000165 -0.000000440 -0.000001634 12 6 0.000000076 -0.000001405 0.000001317 13 6 -0.000000109 0.000000332 0.000000013 14 6 0.000000054 0.000001037 -0.000002823 15 6 0.000000247 -0.000001086 -0.000001647 16 6 0.000000202 -0.000000855 -0.000000319 17 6 -0.000000188 0.000001912 0.000000363 18 6 0.000000198 -0.000001127 -0.000001377 19 6 0.000000085 -0.000000626 -0.000000326 20 6 -0.000000241 0.000002252 0.000000206 21 6 0.000000058 -0.000002028 0.000003528 22 6 0.000000416 -0.000002790 -0.000001539 23 6 -0.000000100 0.000000954 -0.000000042 24 6 0.000000151 -0.000000288 -0.000001121 25 6 -0.000000320 0.000000172 0.000004889 26 6 0.000000243 -0.000001152 -0.000001384 27 6 -0.000000129 0.000001347 -0.000000617 28 6 0.000000091 -0.000000382 -0.000001084 29 6 -0.000000260 0.000002133 -0.000000358 30 6 -0.000000155 0.000001259 -0.000000565 31 6 -0.000000047 0.000002139 -0.000000411 32 1 0.000000310 -0.000001420 -0.000002098 33 1 0.000000055 -0.000001404 0.000001558 34 1 0.000000243 -0.000002567 0.000000829 35 1 -0.000000078 0.000001992 -0.000002394 36 1 0.000000031 0.000001487 -0.000002859 37 1 0.000000182 0.000000673 -0.000004053 38 1 -0.000000266 0.000001549 0.000001752 39 1 -0.000000363 0.000002887 0.000000525 40 1 0.000000216 -0.000001617 -0.000000561 41 1 -0.000000423 0.000003455 0.000000412 42 1 0.000000170 -0.000003109 0.000003007 43 1 0.000000526 -0.000003714 -0.000001712 44 1 -0.000000493 0.000001042 0.000005847 45 1 0.000000385 -0.000002379 -0.000001865 46 1 -0.000000208 0.000001953 -0.000000391 47 1 0.000000213 -0.000000984 -0.000001359 48 1 -0.000000379 0.000003376 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005847 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= -1.00D-11 DEPred=-8.23D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00263 0.00354 0.00512 0.00567 Eigenvalues --- 0.00916 0.00966 0.01276 0.01503 0.01520 Eigenvalues --- 0.01633 0.01842 0.01954 0.02092 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02262 Eigenvalues --- 0.02273 0.02281 0.02297 0.02347 0.02488 Eigenvalues --- 0.02512 0.02712 0.02764 0.02812 0.04056 Eigenvalues --- 0.04877 0.05180 0.05328 0.05631 0.05643 Eigenvalues --- 0.05719 0.05781 0.06297 0.06692 0.07042 Eigenvalues --- 0.07861 0.08290 0.08388 0.09262 0.12557 Eigenvalues --- 0.14554 0.14753 0.15863 0.15972 0.15977 Eigenvalues --- 0.15999 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16024 0.16074 0.16139 0.16297 0.17242 Eigenvalues --- 0.17751 0.19514 0.20432 0.21638 0.22041 Eigenvalues --- 0.22508 0.22762 0.23431 0.23970 0.24090 Eigenvalues --- 0.24347 0.24447 0.24896 0.24997 0.25147 Eigenvalues --- 0.25408 0.25774 0.25994 0.26845 0.27801 Eigenvalues --- 0.28240 0.29364 0.29751 0.30778 0.31594 Eigenvalues --- 0.32827 0.33179 0.34026 0.34356 0.34541 Eigenvalues --- 0.34569 0.34607 0.34780 0.34999 0.35184 Eigenvalues --- 0.35472 0.35491 0.35510 0.35561 0.35628 Eigenvalues --- 0.35710 0.35795 0.35972 0.36125 0.36287 Eigenvalues --- 0.37108 0.39839 0.40621 0.42106 0.42561 Eigenvalues --- 0.42974 0.43486 0.44529 0.46057 0.46227 Eigenvalues --- 0.46748 0.46898 0.47406 0.47536 0.47668 Eigenvalues --- 0.48141 0.48836 0.50148 0.50611 0.52404 Eigenvalues --- 0.53118 0.53284 0.54790 0.56872 0.60748 Eigenvalues --- 0.63932 0.66358 1.29583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.72544543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70026 0.29974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 0.00000 -0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 -0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 -0.00000 0.00000 0.00000 3.12620 D5 -2.89364 -0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 -0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 -0.00000 0.00000 0.00000 -0.00734 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 -0.00000 0.00000 0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 0.00000 0.00000 1.23034 D32 -3.00302 0.00000 -0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 0.00000 -0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 -0.00000 -0.00000 0.00000 0.00000 -0.83569 D35 1.21415 0.00000 -0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 -0.00000 0.00000 0.00000 1.17269 D37 -2.95893 -0.00000 -0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 -0.00000 0.00000 0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 -0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 -0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 -0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 -0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28076 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00000 0.00000 0.00000 -2.95474 D90 0.18701 0.00000 0.00000 0.00000 0.00000 0.18701 D91 0.19559 0.00000 0.00000 0.00000 0.00000 0.19559 D92 -2.94585 0.00000 0.00000 -0.00000 0.00000 -2.94584 D93 3.14084 -0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.087344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752666 -1.558263 2.612192 2 9 0 -3.552799 -0.913481 1.744691 3 9 0 -6.942272 -0.983778 -1.480285 4 8 0 -0.784727 0.299803 -1.228683 5 7 0 -2.195088 2.003853 0.780044 6 7 0 1.567062 -1.040565 0.239577 7 7 0 -1.987676 2.740477 -0.330782 8 7 0 -3.818712 3.468482 0.763995 9 7 0 8.690409 0.793381 -1.725986 10 6 0 -1.505636 -0.182737 -0.121259 11 6 0 -0.868712 -1.542327 0.286347 12 6 0 -1.380655 0.832185 1.040506 13 6 0 -2.976781 -0.398525 -0.489473 14 6 0 -0.781412 -2.492651 -0.910487 15 6 0 0.496270 -1.355253 0.897791 16 6 0 -3.934131 -0.758533 0.456864 17 6 0 -3.422975 -0.244136 -1.802620 18 6 0 2.665675 -0.935737 1.068865 19 6 0 -5.270530 -0.961040 0.160295 20 6 0 -4.755762 -0.438704 -2.154004 21 6 0 -3.296035 2.440589 1.410787 22 6 0 2.411263 -1.178434 2.391190 23 6 0 -5.654890 -0.793804 -1.161582 24 6 0 3.970062 -0.574373 0.482548 25 6 0 -2.984947 3.607714 -0.295432 26 6 0 5.154753 -0.667873 1.224752 27 6 0 4.028582 -0.127893 -0.843756 28 6 0 6.371127 -0.314961 0.662393 29 6 0 5.240766 0.226004 -1.417028 30 6 0 6.415557 0.134381 -0.662842 31 6 0 7.675690 0.499448 -1.251999 32 1 0 -1.522902 -1.974272 1.051109 33 1 0 -0.335065 1.139780 1.120138 34 1 0 -1.708667 0.407010 1.988990 35 1 0 -0.118683 -2.072781 -1.667813 36 1 0 -1.769874 -2.649075 -1.348408 37 1 0 -0.384391 -3.458547 -0.591170 38 1 0 -1.020719 1.236771 -1.346066 39 1 0 -2.697589 0.027155 -2.560604 40 1 0 -5.980164 -1.235960 0.930334 41 1 0 -5.099534 -0.319838 -3.174291 42 1 0 -3.663233 1.988288 2.321574 43 1 0 3.089879 -1.147479 3.230599 44 1 0 -3.107214 4.364434 -1.056849 45 1 0 5.132891 -1.030703 2.246645 46 1 0 3.110562 -0.060637 -1.415562 47 1 0 7.286366 -0.390416 1.238564 48 1 0 5.283793 0.573836 -2.443031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535230 4.239721 6.294938 0.000000 5 N 4.973399 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338023 8.681585 3.079495 4.869739 7 N 5.886403 4.484263 6.303923 2.865344 1.348914 8 N 7.041414 4.498231 5.883539 4.818335 2.186676 9 N 9.346538 12.839592 15.735291 9.501007 11.235634 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118739 6.349890 2.386590 3.818167 12 C 3.568683 2.874271 6.370533 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150220 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983631 4.305910 16 C 5.220256 1.352006 3.584996 3.725572 3.280167 17 C 6.217192 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255130 9.940478 4.325570 5.687849 19 C 6.530495 2.337343 2.342379 4.862243 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596931 21 C 5.816028 3.380415 5.777510 4.225687 1.341887 22 C 1.715825 6.004848 10.124961 5.050052 5.825909 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635537 11.095015 5.128403 6.689157 25 C 7.007949 4.992571 6.176253 4.080956 2.086359 26 C 4.700654 8.726518 12.399799 6.498704 7.833010 27 C 4.972038 8.049506 11.022584 4.847581 6.776071 28 C 6.075740 10.000695 13.501296 7.427002 8.875291 29 C 6.289774 9.413908 12.243120 6.028887 7.954859 30 C 6.757161 10.308363 13.429449 7.224378 8.928609 31 C 8.191117 11.707069 14.694791 8.462804 10.189440 32 H 2.790745 2.393076 6.062887 3.303600 4.043611 33 H 3.269376 3.867784 7.411267 2.534702 2.078935 34 H 3.210738 2.281272 6.431235 3.349415 2.061084 35 H 4.398002 4.978184 6.912486 2.503119 5.188680 36 H 4.820729 3.969681 5.435468 3.111387 5.134282 37 H 3.894292 4.687474 7.065466 3.833000 5.915798 38 H 5.159934 4.537377 6.325634 0.973334 2.547136 39 H 6.416825 4.489070 4.495154 2.346784 3.914048 40 H 6.947196 2.580557 2.607744 5.832022 4.984553 41 H 8.322579 5.190490 2.589624 4.773563 5.428822 42 H 5.671213 2.960618 5.834330 4.872484 2.128852 43 H 2.452291 6.810862 11.084370 6.082137 6.623215 44 H 7.964853 5.991959 6.594721 4.684517 3.127058 45 H 4.426998 8.700971 12.637316 6.990448 8.065899 46 H 4.901567 7.423942 10.095338 3.916391 6.101862 47 H 6.777902 10.863574 14.498219 8.467954 9.789828 48 H 7.115634 9.891132 12.362431 6.194891 8.268423 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043655 2.254157 0.000000 9 N 7.613729 10.943458 13.032049 0.000000 10 C 3.210537 2.970091 4.411961 10.367608 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582976 2.427032 3.601478 10.444200 1.547703 13 C 4.646530 3.294972 4.151358 11.792919 1.531801 14 C 2.991076 5.401551 6.896679 10.058750 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512701 4.080704 4.239730 12.905514 2.561904 17 C 5.450260 3.624128 4.530745 12.157976 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838514 4.971872 4.700308 14.196615 3.854796 20 C 6.787457 4.592780 4.965771 13.509284 3.841990 21 C 6.094250 2.198818 1.322156 12.499100 3.526263 22 C 2.315410 6.489812 7.940667 7.763174 4.758773 23 C 7.360756 5.160410 5.024587 14.443868 4.321109 24 C 2.459833 6.866176 8.780028 5.387955 5.522792 25 C 6.527903 1.322082 1.355335 12.094664 4.072618 26 C 3.739116 8.065409 9.891653 4.831458 6.812333 27 C 2.840011 6.684763 8.780593 4.833188 5.581450 28 C 4.876917 8.954981 10.870032 3.508824 7.916754 29 C 4.224291 7.729998 9.866340 3.509617 6.881862 30 C 5.069789 8.804336 10.857825 2.596056 7.946017 31 C 6.473930 9.962504 12.041622 1.157893 9.275812 32 H 3.328404 4.935027 5.914114 10.940013 2.141108 33 H 3.024463 2.720023 4.205412 9.469932 2.158786 34 H 3.985764 3.302160 3.914782 11.049485 2.200495 35 H 2.746879 5.333689 7.092919 9.263820 2.808511 36 H 4.030402 5.489104 6.788555 11.018647 2.767406 37 H 3.216357 6.408293 7.849507 10.085569 3.494129 38 H 3.794355 2.055952 4.154715 9.728666 1.936569 39 H 5.212321 3.583043 4.914530 11.444221 2.723089 40 H 7.581289 5.774290 5.179895 15.046593 4.715562 41 H 7.524457 5.209100 5.612661 13.910405 4.717616 42 H 6.392547 3.226186 2.154345 13.054617 3.916122 43 H 3.358067 7.319918 8.667171 7.726617 5.769267 44 H 7.262479 2.101851 2.150449 12.344395 4.910921 45 H 4.091889 8.459752 10.127790 5.636046 7.099018 46 H 2.466199 5.917348 8.075889 5.653354 4.795770 47 H 5.842183 9.913283 11.766013 3.487301 8.898963 48 H 4.859709 7.875925 10.075693 3.488178 7.215218 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849214 4.492098 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827117 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797904 2.528389 3.431250 6.004040 5.390098 22 C 3.914207 4.499509 6.159343 4.777177 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560566 7.016721 5.310070 3.584610 25 C 5.598200 3.473046 4.010944 6.515237 6.178486 26 C 6.158522 6.707881 8.314623 6.567124 4.720260 27 C 5.221230 5.807929 7.019535 5.360278 4.125121 28 C 7.352762 7.845320 9.418979 7.640361 5.970893 29 C 6.584390 7.088733 8.293278 6.626786 5.510807 30 C 7.534778 8.010571 9.409042 7.665442 6.300202 31 C 8.918640 9.347923 10.717413 8.977297 7.720465 32 H 1.095172 2.810080 2.640102 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515728 1.090433 2.734106 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226648 2.447237 2.689632 3.762390 3.748964 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997639 42 H 4.941330 2.861446 3.751011 6.231367 5.523395 43 H 4.949238 5.357354 7.155713 5.826232 3.494563 44 H 6.457933 4.456085 4.798407 7.242265 7.037083 45 H 6.334332 6.881236 8.582119 6.861761 4.839731 46 H 4.574551 5.196193 6.166648 4.617061 3.723191 47 H 8.290893 8.755069 10.407611 8.609696 6.866763 48 H 7.055563 7.524403 8.543943 6.966976 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398752 4.189253 6.859918 4.127159 4.809248 22 C 6.646951 7.245639 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745194 1.475051 9.254290 9.116459 25 C 4.531116 4.159355 7.377925 5.128849 4.792033 26 C 9.121714 9.106148 2.508298 10.483584 10.473147 27 C 8.092844 7.513896 2.483595 9.390194 8.886960 28 C 10.316848 10.099789 3.779016 11.670377 11.478461 29 C 9.415918 8.685051 3.763030 10.695062 10.045672 30 C 10.448305 9.911563 4.266800 11.766144 11.284962 31 C 11.802146 11.137165 5.704946 13.104663 12.499389 32 H 2.764990 3.840236 4.315443 3.983077 4.804384 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942548 4.211787 4.667383 4.231141 5.211950 35 H 4.560608 3.778950 4.066315 5.578483 4.940556 36 H 3.393695 2.953436 5.334119 4.168961 3.801349 37 H 4.581387 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858734 4.913367 5.016013 4.172592 39 H 3.354320 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652159 1.082645 3.412904 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330999 4.695787 7.083381 3.994129 5.207179 43 H 7.561851 8.280494 2.213115 8.908308 9.542033 44 H 5.405545 4.679188 8.120143 5.875547 5.195344 45 H 9.245987 9.498319 2.735570 10.610791 10.839817 46 H 7.322618 6.547563 2.671348 8.575357 7.909948 47 H 11.253715 11.133740 4.655852 12.616018 12.510983 48 H 9.754728 8.768524 4.633225 10.978474 10.094624 21 22 23 24 25 21 C 0.000000 22 C 6.828746 0.000000 23 C 4.758422 8.822299 0.000000 24 C 7.921350 2.537254 9.766832 0.000000 25 C 2.090488 7.697028 5.220362 8.152745 0.000000 26 C 9.006273 3.024564 11.070629 1.401107 9.319137 27 C 8.082703 3.766196 9.711544 1.400661 7.965238 28 C 10.080039 4.406229 12.172973 2.421726 10.190238 29 C 9.261635 4.947834 10.946258 2.421504 8.964167 30 C 10.194781 5.204322 12.116351 2.791899 10.028386 31 C 11.455881 6.618331 13.393470 4.230062 11.145650 32 H 4.771202 4.231647 4.833511 5.696984 5.925312 33 H 3.247141 3.812087 6.102912 4.677495 3.887983 34 H 2.643767 4.432744 5.190447 5.956546 4.134245 35 H 6.320115 4.865798 5.704528 4.856656 6.508988 36 H 5.987237 5.799076 4.309325 6.372099 6.460075 37 H 6.876432 4.680713 5.933328 5.332222 7.535410 38 H 3.771801 5.619502 5.062886 5.615333 3.253214 39 H 4.685590 7.216238 3.372961 7.353923 4.246644 40 H 4.577378 8.517832 2.162733 9.982244 5.825376 41 H 5.647610 9.387430 2.141042 9.782373 5.308952 42 H 1.081177 6.850729 4.882531 8.259325 3.151402 43 H 7.547572 1.079854 9.792207 2.941931 8.482232 44 H 3.134655 8.547863 5.754046 8.766379 1.080431 45 H 9.153979 2.729464 11.315845 2.161584 9.688982 46 H 7.435648 4.028629 8.799726 2.146040 7.201855 47 H 10.955887 5.071109 13.168125 3.406358 11.128255 48 H 9.589063 5.889956 11.098078 3.406361 9.065796 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075897 7.528620 8.390661 33 H 5.780714 4.950282 6.877414 6.193714 7.054130 34 H 6.988988 6.420794 8.219743 7.741339 8.550413 35 H 6.176554 4.654188 7.115998 5.837036 6.969779 36 H 7.648317 6.342958 8.704442 7.577589 8.672883 37 H 6.462782 5.534563 7.555831 6.774980 7.691136 38 H 6.955086 5.254528 7.815444 6.342939 7.548527 39 H 8.744784 6.943557 9.630492 8.022766 9.309266 40 H 11.153285 10.224979 12.388480 11.556673 12.572587 41 H 11.163472 9.422884 12.095298 10.502748 11.794533 42 H 9.274432 8.582632 10.428146 9.816516 10.673600 43 H 2.918416 4.303613 4.249160 5.302189 5.278465 44 H 9.939312 8.434809 10.709412 9.324436 10.427453 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379096 3.333623 0.000000 34 H 9.928681 2.566054 1.782873 0.000000 35 H 8.218363 3.061711 4.259112 4.695702 0.000000 36 H 9.956965 2.504802 4.744240 4.525663 1.777798 37 H 9.003739 2.489249 4.906692 4.832542 1.774855 38 H 8.728116 4.038494 2.561580 3.504908 3.445333 39 H 10.466156 4.293026 4.513017 4.671303 3.443482 40 H 13.937595 4.519610 6.127585 4.697424 6.465879 41 H 12.944990 5.777841 6.578204 6.219788 5.491008 42 H 11.981579 4.679421 3.638697 2.536017 6.706067 43 H 6.620855 5.168318 4.627725 5.194619 5.928363 44 H 11.456318 6.865328 4.777288 5.185970 7.123366 45 H 4.587777 6.827826 5.989871 6.995736 6.632340 46 H 4.602265 5.587079 4.443323 5.919006 3.813184 47 H 2.673263 8.952483 7.774428 9.061437 8.130936 48 H 2.673062 8.064303 6.677427 8.280407 6.065665 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623816 2.397951 0.000000 40 H 4.991603 6.210277 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209567 6.993061 4.582493 5.349223 4.207077 43 H 6.843923 5.658402 6.597539 8.271190 9.357602 44 H 7.145824 8.296364 3.770861 4.608803 6.600541 45 H 7.949320 6.662434 7.477695 9.249061 11.192622 46 H 5.524778 4.943694 4.330771 5.920595 9.461813 47 H 9.685527 8.461789 8.850746 10.690529 13.297021 48 H 7.831958 7.198460 6.433482 8.000946 11.896709 41 42 43 44 45 41 H 0.000000 42 H 6.131471 0.000000 43 H 10.429481 7.500925 0.000000 44 H 5.513194 4.167609 9.336346 0.000000 45 H 11.601483 9.300093 2.270617 10.388451 0.000000 46 H 8.400356 8.003035 4.771631 7.640070 4.294486 47 H 13.148718 11.257214 4.706576 11.657788 2.462448 48 H 10.447338 10.234814 6.321888 9.311237 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984869227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003268 -0.000001926 2 9 0.000000299 -0.000002454 -0.000000498 3 9 -0.000000174 0.000001245 -0.000000150 4 8 -0.000000184 0.000001449 0.000000616 5 7 -0.000000175 -0.000001112 0.000002972 6 7 -0.000000065 -0.000000226 -0.000001436 7 7 -0.000000021 0.000000380 0.000003819 8 7 -0.000000128 -0.000001334 0.000004947 9 7 -0.000000349 0.000002729 -0.000000097 10 6 -0.000000096 -0.000000031 0.000000070 11 6 0.000000141 -0.000000413 -0.000001636 12 6 0.000000084 -0.000001422 0.000001302 13 6 -0.000000118 0.000000349 0.000000006 14 6 0.000000052 0.000001032 -0.000002817 15 6 0.000000302 -0.000000990 -0.000001615 16 6 0.000000212 -0.000000830 -0.000000387 17 6 -0.000000158 0.000001915 0.000000416 18 6 0.000000143 -0.000001165 -0.000001356 19 6 0.000000100 -0.000000645 -0.000000284 20 6 -0.000000227 0.000002263 0.000000198 21 6 -0.000000053 -0.000002036 0.000003463 22 6 0.000000359 -0.000002716 -0.000001487 23 6 -0.000000117 0.000000954 -0.000000064 24 6 0.000000210 -0.000000296 -0.000001114 25 6 -0.000000449 0.000000038 0.000004789 26 6 0.000000319 -0.000001039 -0.000001324 27 6 -0.000000105 0.000001279 -0.000000737 28 6 0.000000074 -0.000000242 -0.000001219 29 6 -0.000000071 0.000002036 -0.000000305 30 6 -0.000000089 0.000001275 -0.000000613 31 6 -0.000000280 0.000002078 -0.000000293 32 1 0.000000305 -0.000001421 -0.000002089 33 1 0.000000067 -0.000001396 0.000001556 34 1 0.000000240 -0.000002562 0.000000833 35 1 -0.000000079 0.000001986 -0.000002384 36 1 0.000000032 0.000001492 -0.000002859 37 1 0.000000174 0.000000671 -0.000004047 38 1 -0.000000267 0.000001535 0.000001759 39 1 -0.000000382 0.000002892 0.000000524 40 1 0.000000207 -0.000001624 -0.000000569 41 1 -0.000000429 0.000003461 0.000000410 42 1 0.000000170 -0.000003112 0.000002978 43 1 0.000000529 -0.000003713 -0.000001720 44 1 -0.000000475 0.000001037 0.000005850 45 1 0.000000362 -0.000002322 -0.000001835 46 1 -0.000000225 0.000001895 -0.000000398 47 1 0.000000175 -0.000000932 -0.000001342 48 1 -0.000000399 0.000003310 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005850 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000084 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 DE= -1.59D-11 DEPred=-1.09D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 6.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00023 0.00279 0.00392 0.00526 0.00646 Eigenvalues --- 0.00921 0.00990 0.01333 0.01514 0.01576 Eigenvalues --- 0.01639 0.01842 0.01960 0.02093 0.02110 Eigenvalues --- 0.02147 0.02156 0.02187 0.02193 0.02200 Eigenvalues --- 0.02203 0.02210 0.02220 0.02239 0.02266 Eigenvalues --- 0.02273 0.02281 0.02305 0.02350 0.02502 Eigenvalues --- 0.02522 0.02718 0.02808 0.03003 0.04074 Eigenvalues --- 0.04894 0.05207 0.05346 0.05646 0.05663 Eigenvalues --- 0.05730 0.05823 0.06651 0.06758 0.07301 Eigenvalues --- 0.07914 0.08337 0.08408 0.09272 0.12628 Eigenvalues --- 0.14599 0.15141 0.15940 0.15985 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16048 0.16098 0.16206 0.16399 0.17278 Eigenvalues --- 0.17861 0.20008 0.20515 0.21769 0.22056 Eigenvalues --- 0.22529 0.22823 0.23447 0.23999 0.24110 Eigenvalues --- 0.24416 0.24451 0.24910 0.25002 0.25245 Eigenvalues --- 0.25419 0.25774 0.26033 0.26879 0.27827 Eigenvalues --- 0.28478 0.29387 0.29792 0.30927 0.31659 Eigenvalues --- 0.33009 0.33581 0.34006 0.34362 0.34563 Eigenvalues --- 0.34580 0.34628 0.34890 0.35009 0.35203 Eigenvalues --- 0.35474 0.35507 0.35573 0.35579 0.35644 Eigenvalues --- 0.35713 0.35800 0.35965 0.36149 0.36335 Eigenvalues --- 0.37248 0.39933 0.40823 0.42105 0.42613 Eigenvalues --- 0.43071 0.43563 0.44626 0.46115 0.46409 Eigenvalues --- 0.46755 0.47087 0.47420 0.47558 0.47682 Eigenvalues --- 0.48157 0.49356 0.50191 0.51307 0.52684 Eigenvalues --- 0.53266 0.53931 0.54906 0.56912 0.61100 Eigenvalues --- 0.64342 0.67808 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.03087427D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21334 0.78666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 -0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 -0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 -0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 -0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 -0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00000 1.23033 D32 -3.00302 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83569 -0.00000 -0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18534 D51 -1.95413 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28076 -0.00000 0.00000 0.00000 0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 0.00000 0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 0.00000 0.00706 D89 -2.95474 -0.00000 -0.00000 0.00000 0.00000 -2.95474 D90 0.18701 -0.00000 -0.00000 0.00000 0.00000 0.18701 D91 0.19559 -0.00000 -0.00000 0.00000 0.00000 0.19559 D92 -2.94584 -0.00000 -0.00000 0.00000 0.00000 -2.94584 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 -0.00000 0.00000 0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 -0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.023357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558263 2.612195 2 9 0 -3.552800 -0.913486 1.744690 3 9 0 -6.942269 -0.983777 -1.480291 4 8 0 -0.784725 0.299805 -1.228678 5 7 0 -2.195090 2.003853 0.780046 6 7 0 1.567062 -1.040564 0.239579 7 7 0 -1.987673 2.740479 -0.330778 8 7 0 -3.818718 3.468478 0.763988 9 7 0 8.690408 0.793379 -1.725992 10 6 0 -1.505636 -0.182736 -0.121256 11 6 0 -0.868712 -1.542325 0.286352 12 6 0 -1.380657 0.832185 1.040510 13 6 0 -2.976780 -0.398524 -0.489472 14 6 0 -0.781413 -2.492651 -0.910482 15 6 0 0.496271 -1.355251 0.897794 16 6 0 -3.934131 -0.758535 0.456863 17 6 0 -3.422972 -0.244132 -1.802619 18 6 0 2.665676 -0.935737 1.068865 19 6 0 -5.270529 -0.961042 0.160291 20 6 0 -4.755759 -0.438700 -2.154006 21 6 0 -3.296042 2.440586 1.410782 22 6 0 2.411266 -1.178434 2.391192 23 6 0 -5.654888 -0.793803 -1.161586 24 6 0 3.970062 -0.574373 0.482548 25 6 0 -2.984947 3.607714 -0.295433 26 6 0 5.154754 -0.667874 1.224750 27 6 0 4.028581 -0.127893 -0.843756 28 6 0 6.371128 -0.314963 0.662389 29 6 0 5.240764 0.226004 -1.417030 30 6 0 6.415557 0.134380 -0.662846 31 6 0 7.675689 0.499446 -1.252004 32 1 0 -1.522902 -1.974270 1.051114 33 1 0 -0.335068 1.139781 1.120145 34 1 0 -1.708671 0.407010 1.988993 35 1 0 -0.118683 -2.072781 -1.667809 36 1 0 -1.769874 -2.649075 -1.348403 37 1 0 -0.384392 -3.458547 -0.591165 38 1 0 -1.020715 1.236772 -1.346061 39 1 0 -2.697586 0.027161 -2.560602 40 1 0 -5.980164 -1.235964 0.930328 41 1 0 -5.099530 -0.319832 -3.174292 42 1 0 -3.663245 1.988283 2.321567 43 1 0 3.089881 -1.147478 3.230600 44 1 0 -3.107211 4.364434 -1.056850 45 1 0 5.132894 -1.030705 2.246643 46 1 0 3.110560 -0.060636 -1.415561 47 1 0 7.286367 -0.390418 1.238559 48 1 0 5.283791 0.573837 -2.443033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439073 0.000000 3 F 8.734446 4.679096 0.000000 4 O 4.535229 4.239721 6.294938 0.000000 5 N 4.973402 3.359284 6.047377 2.987956 0.000000 6 N 2.561357 5.338024 8.681584 3.079492 4.869740 7 N 5.886404 4.484267 6.303926 2.865344 1.348914 8 N 7.041418 4.498233 5.883531 4.818332 2.186676 9 N 9.346538 12.839593 15.735287 9.501004 11.235637 10 C 3.803126 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118737 6.349890 2.386590 3.818167 12 C 3.568686 2.874273 6.370532 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954205 4.150215 6.368480 2.810528 5.007486 15 C 1.745315 4.160212 7.818258 2.983629 4.305911 16 C 5.220259 1.352006 3.584996 3.725572 3.280168 17 C 6.217194 3.612242 3.610599 2.754201 3.637484 18 C 2.535547 6.255132 9.940479 4.325568 5.687851 19 C 6.530499 2.337343 2.342379 4.862244 4.316599 20 C 7.369726 4.107598 2.351984 4.143758 4.596928 21 C 5.816034 3.380417 5.777502 4.225684 1.341887 22 C 1.715825 6.004851 10.124963 5.050050 5.825912 23 C 7.475467 3.588807 1.339781 4.991890 4.854587 24 C 3.981841 7.635539 11.095014 5.128400 6.689160 25 C 7.007952 4.992575 6.176251 4.080954 2.086359 26 C 4.700654 8.726521 12.399799 6.498702 7.833013 27 C 4.972038 8.049507 11.022580 4.847578 6.776072 28 C 6.075741 10.000698 13.501294 7.426999 8.875294 29 C 6.289774 9.413909 12.243116 6.028884 7.954861 30 C 6.757161 10.308365 13.429446 7.224375 8.928611 31 C 8.191117 11.707071 14.694787 8.462801 10.189442 32 H 2.790745 2.393073 6.062890 3.303600 4.043610 33 H 3.269377 3.867785 7.411267 2.534703 2.078935 34 H 3.210744 2.281273 6.431234 3.349415 2.061084 35 H 4.398001 4.978179 6.912483 2.503120 5.188680 36 H 4.820729 3.969674 5.435465 3.111389 5.134281 37 H 3.894290 4.687469 7.065465 3.833001 5.915798 38 H 5.159932 4.537379 6.325635 0.973334 2.547135 39 H 6.416826 4.489070 4.495154 2.346784 3.914044 40 H 6.947200 2.580557 2.607744 5.832022 4.984555 41 H 8.322582 5.190490 2.589624 4.773563 5.428819 42 H 5.671221 2.960617 5.834318 4.872481 2.128852 43 H 2.452291 6.810866 11.084374 6.082135 6.623219 44 H 7.964854 5.991963 6.594720 4.684515 3.127058 45 H 4.426998 8.700975 12.637318 6.990445 8.065903 46 H 4.901566 7.423942 10.095333 3.916387 6.101862 47 H 6.777902 10.863578 14.498218 8.467951 9.789832 48 H 7.115634 9.891132 12.362426 6.194888 8.268424 6 7 8 9 10 6 N 0.000000 7 N 5.220894 0.000000 8 N 7.043656 2.254157 0.000000 9 N 7.613729 10.943456 13.032052 0.000000 10 C 3.210536 2.970092 4.411958 10.367607 0.000000 11 C 2.487357 4.469378 5.834280 10.043993 1.555731 12 C 3.582978 2.427032 3.601478 10.444204 1.547703 13 C 4.646529 3.294975 4.151352 11.792917 1.531801 14 C 2.991076 5.401552 6.896675 10.058749 2.546190 15 C 1.295712 4.945136 6.473438 8.868187 2.533947 16 C 5.512701 4.080708 4.239727 12.905513 2.561904 17 C 5.450259 3.624128 4.530735 12.157971 2.550868 18 C 1.380455 6.093211 7.844579 6.862832 4.402640 19 C 6.838514 4.971877 4.700304 14.196613 3.854796 20 C 6.787456 4.592781 4.965760 13.509279 3.841990 21 C 6.094252 2.198818 1.322156 12.499105 3.526261 22 C 2.315410 6.489812 7.940672 7.763174 4.758773 23 C 7.360755 5.160413 5.024579 14.443864 4.321109 24 C 2.459833 6.866175 8.780032 5.387955 5.522792 25 C 6.527903 1.322082 1.355335 12.094663 4.072617 26 C 3.739117 8.065408 9.891659 4.831458 6.812333 27 C 2.840011 6.684760 8.780594 4.833188 5.581449 28 C 4.876917 8.954980 10.870037 3.508824 7.916754 29 C 4.224291 7.729995 9.866341 3.509617 6.881861 30 C 5.069789 8.804334 10.857829 2.596056 7.946016 31 C 6.473930 9.962502 12.041626 1.157893 9.275812 32 H 3.328404 4.935028 5.914112 10.940013 2.141108 33 H 3.024467 2.720021 4.205413 9.469937 2.158786 34 H 3.985769 3.302160 3.914782 11.049491 2.200495 35 H 2.746878 5.333690 7.092915 9.263819 2.808511 36 H 4.030402 5.489106 6.788550 11.018646 2.767406 37 H 3.216356 6.408294 7.849504 10.085568 3.494129 38 H 3.794352 2.055952 4.154712 9.728662 1.936569 39 H 5.212320 3.583041 4.914519 11.444215 2.723089 40 H 7.581289 5.774294 5.179893 15.046593 4.715562 41 H 7.524455 5.209101 5.612648 13.910398 4.717616 42 H 6.392550 3.226186 2.154345 13.054626 3.916119 43 H 3.358067 7.319917 8.667178 7.726618 5.769267 44 H 7.262477 2.101851 2.150449 12.344391 4.910920 45 H 4.091889 8.459751 10.127796 5.636046 7.099019 46 H 2.466199 5.917345 8.075888 5.653354 4.795769 47 H 5.842183 9.913282 11.766020 3.487301 8.898963 48 H 4.859709 7.875921 10.075693 3.488178 7.215217 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063046 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849210 4.492098 17 C 3.545892 3.662362 1.395449 3.581840 4.887462 18 C 3.670446 4.415786 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862566 5.827117 20 C 4.720431 4.817820 2.436607 4.643328 6.143075 21 C 4.797902 2.528389 3.431245 6.004036 5.390100 22 C 3.914207 4.499512 6.159344 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167194 6.510992 24 C 4.938538 5.560569 7.016720 5.310070 3.584610 25 C 5.598199 3.473045 4.010942 6.515235 6.178486 26 C 6.158522 6.707885 8.314623 6.567123 4.720260 27 C 5.221230 5.807932 7.019533 5.360278 4.125121 28 C 7.352762 7.845324 9.418979 7.640360 5.970893 29 C 6.584390 7.088736 8.293276 6.626786 5.510807 30 C 7.534778 8.010575 9.409040 7.665441 6.300202 31 C 8.918640 9.347927 10.717411 8.977296 7.720465 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185359 2.639271 34 H 2.721108 1.089949 2.898237 4.204141 3.026227 35 H 2.159321 4.167301 3.515726 1.090433 2.734106 36 H 2.170118 4.239996 2.694320 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723310 38 H 3.226648 2.447237 2.689633 3.762392 3.748962 39 H 3.730042 3.917955 2.132777 3.569883 4.906352 40 H 5.160960 5.044288 3.425997 5.656400 6.477615 41 H 5.600926 5.737745 3.423524 5.337800 6.997640 42 H 4.941327 2.861446 3.751003 6.231362 5.523398 43 H 4.949238 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456084 4.798406 7.242263 7.037082 45 H 6.334332 6.881240 8.582120 6.861760 4.839731 46 H 4.574551 5.196195 6.166646 4.617061 3.723191 47 H 8.290893 8.755073 10.407610 8.609695 6.866763 48 H 7.055563 7.524406 8.543940 6.966976 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630490 6.767228 0.000000 19 C 1.383808 2.789345 7.988085 0.000000 20 C 2.755722 1.391995 8.106271 2.427715 0.000000 21 C 3.398749 4.189245 6.859923 4.127154 4.809238 22 C 6.646954 7.245640 1.368274 8.002134 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906380 7.745192 1.475051 9.254291 9.116456 25 C 4.531118 4.159350 7.377926 5.128850 4.792028 26 C 9.121716 9.106146 2.508299 10.483585 10.473145 27 C 8.092843 7.513892 2.483595 9.390192 8.886956 28 C 10.316848 10.099786 3.779016 11.670378 11.478459 29 C 9.415917 8.685046 3.763031 10.695060 10.045668 30 C 10.448305 9.911559 4.266800 11.766143 11.284958 31 C 11.802146 11.137161 5.704947 13.104662 12.499384 32 H 2.764990 3.840239 4.315443 3.983078 4.804387 33 H 4.122717 4.471344 3.648954 5.449179 5.723126 34 H 2.942548 4.211786 4.667389 4.231141 5.211949 35 H 4.560604 3.778949 4.066314 5.578479 4.940554 36 H 3.393690 2.953437 5.334118 4.168956 3.801350 37 H 4.581383 4.586181 4.292223 5.538642 5.538122 38 H 3.964817 2.858734 4.913364 5.016015 4.172593 39 H 3.354319 1.083662 6.547120 3.872964 2.149052 40 H 2.153685 3.871946 8.652160 1.082645 3.412905 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330993 4.695777 7.083388 3.994120 5.207167 43 H 7.561854 8.280494 2.213116 8.908312 9.542034 44 H 5.405547 4.679184 8.120142 5.875549 5.195340 45 H 9.245989 9.498319 2.735570 10.610793 10.839817 46 H 7.322616 6.547559 2.671348 8.575354 7.909943 47 H 11.253717 11.133738 4.655852 12.616019 12.510981 48 H 9.754726 8.768519 4.633225 10.978471 10.094618 21 22 23 24 25 21 C 0.000000 22 C 6.828753 0.000000 23 C 4.758414 8.822301 0.000000 24 C 7.921356 2.537254 9.766831 0.000000 25 C 2.090488 7.697030 5.220360 8.152745 0.000000 26 C 9.006281 3.024564 11.070628 1.401107 9.319138 27 C 8.082706 3.766196 9.711541 1.400661 7.965236 28 C 10.080046 4.406229 12.172972 2.421726 10.190238 29 C 9.261639 4.947834 10.946255 2.421504 8.964165 30 C 10.194787 5.204322 12.116349 2.791899 10.028385 31 C 11.455886 6.618331 13.393466 4.230062 11.145649 32 H 4.771199 4.231647 4.833513 5.696985 5.925311 33 H 3.247142 3.812089 6.102911 4.677499 3.887983 34 H 2.643767 4.432750 5.190446 5.956552 4.134246 35 H 6.320112 4.865797 5.704525 4.856655 6.508986 36 H 5.987231 5.799076 4.309323 6.372098 6.460073 37 H 6.876428 4.680712 5.933327 5.332221 7.535409 38 H 3.771798 5.619499 5.062887 5.615329 3.253212 39 H 4.685580 7.216237 3.372961 7.353920 4.246637 40 H 4.577375 8.517835 2.162733 9.982245 5.825378 41 H 5.647600 9.387431 2.141042 9.782370 5.308946 42 H 1.081177 6.850739 4.882520 8.259333 3.151401 43 H 7.547580 1.079854 9.792210 2.941931 8.482234 44 H 3.134655 8.547863 5.754045 8.766377 1.080431 45 H 9.153987 2.729465 11.315846 2.161584 9.688984 46 H 7.435649 4.028629 8.799722 2.146040 7.201852 47 H 10.955895 5.071109 13.168125 3.406358 11.128256 48 H 9.589066 5.889956 11.098073 3.406361 9.065794 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149683 8.075898 7.528620 8.390661 33 H 5.780718 4.950287 6.877419 6.193718 7.054135 34 H 6.988995 6.420799 8.219750 7.741344 8.550419 35 H 6.176553 4.654187 7.115997 5.837035 6.969778 36 H 7.648317 6.342958 8.704441 7.577588 8.672882 37 H 6.462781 5.534563 7.555830 6.774979 7.691135 38 H 6.955082 5.254524 7.815440 6.342934 7.548523 39 H 8.744781 6.943553 9.630488 8.022761 9.309261 40 H 11.153287 10.224978 12.388481 11.556672 12.572587 41 H 11.163469 9.422879 12.095294 10.502742 11.794528 42 H 9.274442 8.582637 10.428157 9.816522 10.673609 43 H 2.918416 4.303613 4.249161 5.302189 5.278465 44 H 9.939310 8.434806 10.709410 9.324432 10.427450 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379101 3.333621 0.000000 34 H 9.928687 2.566053 1.782873 0.000000 35 H 8.218363 3.061711 4.259115 4.695703 0.000000 36 H 9.956964 2.504802 4.744241 4.525662 1.777798 37 H 9.003739 2.489249 4.906692 4.832542 1.774855 38 H 8.728112 4.038494 2.561579 3.504907 3.445334 39 H 10.466150 4.293029 4.513016 4.671302 3.443483 40 H 13.937594 4.519610 6.127585 4.697423 6.465875 41 H 12.944984 5.777845 6.578203 6.219786 5.491007 42 H 11.981588 4.679418 3.638699 2.536018 6.706063 43 H 6.620855 5.168318 4.627727 5.194625 5.928362 44 H 11.456315 6.865328 4.777287 5.185970 7.123364 45 H 4.587777 6.827827 5.989875 6.995743 6.632339 46 H 4.602265 5.587079 4.443327 5.919010 3.813184 47 H 2.673263 8.952483 7.774433 9.061444 8.130935 48 H 2.673062 8.064302 6.677432 8.280412 6.065664 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957405 4.797999 0.000000 39 H 3.080960 4.623820 2.397950 0.000000 40 H 4.991597 6.210273 5.991035 4.955543 0.000000 41 H 4.454868 6.225480 4.733093 2.503269 4.296828 42 H 6.209559 6.993057 4.582491 5.349212 4.207069 43 H 6.843923 5.658401 6.597536 8.271189 9.357607 44 H 7.145823 8.296363 3.770859 4.608796 6.600545 45 H 7.949320 6.662433 7.477692 9.249059 11.192625 46 H 5.524778 4.943695 4.330766 5.920590 9.461811 47 H 9.685526 8.461788 8.850742 10.690525 13.297023 48 H 7.831958 7.198460 6.433477 8.000940 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131458 0.000000 43 H 10.429482 7.500937 0.000000 44 H 5.513188 4.167609 9.336346 0.000000 45 H 11.601481 9.300105 2.270618 10.388451 0.000000 46 H 8.400351 8.003038 4.771631 7.640065 4.294486 47 H 13.148714 11.257226 4.706576 11.657787 2.462448 48 H 10.447331 10.234819 6.321889 9.311232 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985303633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3453 462. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000523 -0.000003091 -0.000001873 2 9 0.000000287 -0.000002392 -0.000000490 3 9 -0.000000186 0.000001239 -0.000000137 4 8 -0.000000207 0.000001430 0.000000599 5 7 -0.000000147 -0.000001130 0.000002915 6 7 -0.000000052 -0.000000229 -0.000001462 7 7 -0.000000321 0.000000070 0.000003608 8 7 -0.000000088 -0.000001222 0.000004993 9 7 -0.000000280 0.000002757 -0.000000088 10 6 -0.000000092 -0.000000035 0.000000114 11 6 0.000000121 -0.000000443 -0.000001651 12 6 0.000000080 -0.000001412 0.000001303 13 6 -0.000000150 0.000000344 0.000000003 14 6 0.000000049 0.000001036 -0.000002823 15 6 0.000000343 -0.000001084 -0.000001642 16 6 0.000000246 -0.000000836 -0.000000410 17 6 -0.000000141 0.000001893 0.000000438 18 6 0.000000110 -0.000001149 -0.000001301 19 6 0.000000091 -0.000000613 -0.000000272 20 6 -0.000000198 0.000002247 0.000000178 21 6 0.000000109 -0.000001969 0.000003529 22 6 0.000000363 -0.000002797 -0.000001508 23 6 -0.000000119 0.000000952 -0.000000046 24 6 0.000000170 -0.000000294 -0.000001126 25 6 -0.000000376 0.000000175 0.000004913 26 6 0.000000428 -0.000001119 -0.000001322 27 6 -0.000000090 0.000001384 -0.000000805 28 6 0.000000127 -0.000000213 -0.000001463 29 6 0.000000117 0.000002092 -0.000000168 30 6 0.000000035 0.000001312 -0.000000638 31 6 -0.000000650 0.000001963 -0.000000157 32 1 0.000000313 -0.000001421 -0.000002109 33 1 0.000000058 -0.000001394 0.000001550 34 1 0.000000253 -0.000002567 0.000000828 35 1 -0.000000076 0.000001996 -0.000002388 36 1 0.000000035 0.000001484 -0.000002859 37 1 0.000000187 0.000000671 -0.000004051 38 1 -0.000000276 0.000001532 0.000001753 39 1 -0.000000386 0.000002866 0.000000508 40 1 0.000000206 -0.000001609 -0.000000564 41 1 -0.000000435 0.000003443 0.000000406 42 1 0.000000190 -0.000003092 0.000003021 43 1 0.000000531 -0.000003711 -0.000001727 44 1 -0.000000485 0.000001029 0.000005851 45 1 0.000000341 -0.000002368 -0.000001832 46 1 -0.000000249 0.000001917 -0.000000379 47 1 0.000000124 -0.000000970 -0.000001353 48 1 -0.000000430 0.000003325 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000085 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= 1.64D-11 DEPred=-5.02D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00042 0.00272 0.00406 0.00499 0.00636 Eigenvalues --- 0.00909 0.01008 0.01289 0.01507 0.01522 Eigenvalues --- 0.01627 0.01846 0.01950 0.02093 0.02111 Eigenvalues --- 0.02147 0.02156 0.02186 0.02189 0.02199 Eigenvalues --- 0.02202 0.02208 0.02219 0.02238 0.02263 Eigenvalues --- 0.02273 0.02281 0.02298 0.02349 0.02494 Eigenvalues --- 0.02512 0.02693 0.02794 0.02830 0.04054 Eigenvalues --- 0.04882 0.05162 0.05334 0.05600 0.05645 Eigenvalues --- 0.05690 0.05759 0.06232 0.06745 0.07048 Eigenvalues --- 0.07913 0.08309 0.08389 0.09264 0.12567 Eigenvalues --- 0.14205 0.14636 0.15856 0.15977 0.15988 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16039 0.16080 0.16167 0.16298 0.17253 Eigenvalues --- 0.17831 0.19154 0.20431 0.21747 0.22028 Eigenvalues --- 0.22529 0.22824 0.23444 0.23950 0.24133 Eigenvalues --- 0.24398 0.24492 0.24895 0.24999 0.25138 Eigenvalues --- 0.25433 0.25823 0.26024 0.26829 0.27853 Eigenvalues --- 0.28128 0.29372 0.29760 0.30851 0.31563 Eigenvalues --- 0.32834 0.33186 0.34020 0.34372 0.34549 Eigenvalues --- 0.34580 0.34624 0.34856 0.35017 0.35132 Eigenvalues --- 0.35472 0.35503 0.35510 0.35574 0.35632 Eigenvalues --- 0.35710 0.35817 0.35963 0.36136 0.36275 Eigenvalues --- 0.37139 0.39768 0.40667 0.42136 0.42594 Eigenvalues --- 0.42888 0.43378 0.44538 0.46082 0.46168 Eigenvalues --- 0.46748 0.46984 0.47417 0.47538 0.47664 Eigenvalues --- 0.48107 0.48765 0.50209 0.50711 0.52555 Eigenvalues --- 0.53192 0.53372 0.54790 0.56896 0.60778 Eigenvalues --- 0.64082 0.66479 1.29703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.86721685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.11481 -0.11481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92877 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 -0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 0.00000 -0.00000 0.00000 0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 0.00000 -0.00001 -0.00001 -0.81477 D7 1.30803 0.00000 0.00000 -0.00001 -0.00001 1.30803 D8 3.02885 0.00000 -0.00000 0.00001 0.00001 3.02886 D9 0.01448 0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 -0.00000 0.00002 0.00002 -1.02080 D11 1.05555 0.00000 -0.00000 0.00002 0.00001 1.05557 D12 3.12570 0.00000 -0.00000 0.00001 0.00001 3.12571 D13 1.96473 0.00000 -0.00000 0.00003 0.00003 1.96476 D14 -2.24209 0.00000 -0.00000 0.00003 0.00003 -2.24206 D15 -0.17194 0.00000 -0.00000 0.00003 0.00003 -0.17191 D16 -0.02037 -0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00001 0.12920 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 -0.00000 0.00001 0.00001 -0.92122 D31 1.23033 0.00000 -0.00000 0.00002 0.00001 1.23035 D32 -3.00302 0.00000 -0.00000 0.00001 0.00001 -3.00300 D33 -2.98725 0.00000 -0.00000 0.00002 0.00002 -2.98724 D34 -0.83569 0.00000 -0.00000 0.00002 0.00002 -0.83567 D35 1.21415 0.00000 -0.00000 0.00002 0.00002 1.21416 D36 1.17269 0.00000 -0.00000 0.00001 0.00001 1.17270 D37 -2.95893 0.00000 -0.00000 0.00001 0.00001 -2.95892 D38 -0.90910 -0.00000 -0.00000 0.00001 0.00001 -0.90909 D39 1.29166 0.00000 -0.00000 0.00001 0.00001 1.29166 D40 -0.78881 0.00000 -0.00000 0.00001 0.00001 -0.78880 D41 -2.89954 0.00000 -0.00000 0.00001 0.00001 -2.89953 D42 -2.94397 -0.00000 -0.00000 0.00001 0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 0.00001 0.00001 1.25876 D44 -0.85198 0.00000 -0.00000 0.00001 0.00001 -0.85197 D45 -0.83172 0.00000 -0.00000 0.00001 0.00001 -0.83171 D46 -2.91218 0.00000 -0.00000 0.00001 0.00001 -2.91218 D47 1.26027 0.00000 -0.00000 0.00001 0.00001 1.26028 D48 -3.03995 0.00000 -0.00000 0.00001 0.00001 -3.03994 D49 0.10376 0.00000 -0.00000 0.00001 0.00001 0.10377 D50 1.18534 0.00000 -0.00000 0.00001 0.00001 1.18535 D51 -1.95413 0.00000 -0.00000 0.00001 0.00001 -1.95412 D52 -0.93339 0.00000 -0.00000 0.00001 0.00001 -0.93338 D53 2.21032 0.00000 -0.00000 0.00001 0.00001 2.21033 D54 1.10778 -0.00000 -0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 -0.00000 -0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 -0.00000 0.00000 0.00000 -1.05963 D58 3.12277 0.00000 -0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 -0.00000 0.00000 0.00000 1.02958 D60 -3.12668 0.00000 -0.00000 0.00000 0.00000 -3.12667 D61 1.05573 0.00000 -0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 -0.00000 0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00001 -0.00001 1.86218 D64 -1.28076 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 -0.00000 0.00000 -0.00001 -0.00001 -2.25826 D66 0.88198 0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00001 -0.00001 -0.17275 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D89 -2.95474 -0.00000 0.00000 -0.00001 -0.00001 -2.95474 D90 0.18701 -0.00000 0.00000 -0.00000 -0.00000 0.18701 D91 0.19559 -0.00000 0.00000 -0.00000 -0.00000 0.19559 D92 -2.94584 0.00000 0.00000 -0.00000 -0.00000 -2.94585 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 -0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 -0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 -0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 -0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.944955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752657 -1.558271 2.612180 2 9 0 -3.552790 -0.913460 1.744696 3 9 0 -6.942284 -0.983772 -1.480258 4 8 0 -0.784734 0.299794 -1.228703 5 7 0 -2.195076 2.003850 0.780035 6 7 0 1.567061 -1.040573 0.239569 7 7 0 -1.987688 2.740464 -0.330802 8 7 0 -3.818688 3.468493 0.764020 9 7 0 8.690412 0.793399 -1.725957 10 6 0 -1.505637 -0.182742 -0.121274 11 6 0 -0.868713 -1.542333 0.286330 12 6 0 -1.380641 0.832182 1.040488 13 6 0 -2.976785 -0.398526 -0.489476 14 6 0 -0.781412 -2.492654 -0.910507 15 6 0 0.496267 -1.355262 0.897778 16 6 0 -3.934130 -0.758522 0.456870 17 6 0 -3.422985 -0.244148 -1.802621 18 6 0 2.665670 -0.935743 1.068861 19 6 0 -5.270532 -0.961026 0.160311 20 6 0 -4.755776 -0.438713 -2.153996 21 6 0 -3.296003 2.440600 1.410805 22 6 0 2.411254 -1.178439 2.391186 23 6 0 -5.654899 -0.793801 -1.161565 24 6 0 3.970059 -0.574375 0.482550 25 6 0 -2.984951 3.607710 -0.295430 26 6 0 5.154746 -0.667866 1.224761 27 6 0 4.028585 -0.127898 -0.843755 28 6 0 6.371122 -0.314949 0.662409 29 6 0 5.240771 0.226004 -1.417020 30 6 0 6.415558 0.134389 -0.662827 31 6 0 7.675691 0.499462 -1.251977 32 1 0 -1.522906 -1.974281 1.051089 33 1 0 -0.335050 1.139776 1.120107 34 1 0 -1.708641 0.407009 1.988978 35 1 0 -0.118679 -2.072782 -1.667829 36 1 0 -1.769872 -2.649075 -1.348431 37 1 0 -0.384393 -3.458552 -0.591192 38 1 0 -1.020729 1.236760 -1.346090 39 1 0 -2.697603 0.027132 -2.560613 40 1 0 -5.980162 -1.235935 0.930357 41 1 0 -5.099554 -0.319856 -3.174281 42 1 0 -3.663180 1.988309 2.321605 43 1 0 3.089865 -1.147481 3.230597 44 1 0 -3.107232 4.364426 -1.056850 45 1 0 5.132880 -1.030694 2.246656 46 1 0 3.110568 -0.060648 -1.415566 47 1 0 7.286357 -0.390398 1.238585 48 1 0 5.283802 0.573834 -2.443024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439052 0.000000 3 F 8.734427 4.679096 0.000000 4 O 4.535236 4.239720 6.294938 0.000000 5 N 4.973389 3.359265 6.047379 2.987959 0.000000 6 N 2.561357 5.338018 8.681589 3.079504 4.869732 7 N 5.886405 4.484239 6.303905 2.865344 1.348914 8 N 7.041396 4.498215 5.883561 4.818347 2.186676 9 N 9.346537 12.839580 15.735308 9.501017 11.235615 10 C 3.803122 2.864722 5.660885 1.406749 2.463508 11 C 2.835255 3.118746 6.349889 2.386590 3.818167 12 C 3.568675 2.874266 6.370535 2.405779 1.450499 13 C 4.987386 2.363994 4.129085 2.416442 2.827390 14 C 3.954208 4.150240 6.368492 2.810521 5.007487 15 C 1.745315 4.160207 7.818254 2.983638 4.305906 16 C 5.220242 1.352006 3.584996 3.725571 3.280159 17 C 6.217184 3.612242 3.610599 2.754201 3.637495 18 C 2.535547 6.255117 9.940477 4.325580 5.687836 19 C 6.530479 2.337343 2.342379 4.862243 4.316593 20 C 7.369713 4.107598 2.351984 4.143758 4.596938 21 C 5.816005 3.380406 5.777537 4.225698 1.341887 22 C 1.715825 6.004830 10.124951 5.050060 5.825894 23 C 7.475449 3.588807 1.339781 4.991890 4.854589 24 C 3.981841 7.635525 11.095019 5.128413 6.689143 25 C 7.007944 4.992548 6.176246 4.080963 2.086359 26 C 4.700654 8.726502 12.399801 6.498714 7.832990 27 C 4.972038 8.049499 11.022596 4.847592 6.776061 28 C 6.075740 10.000680 13.501301 7.427011 8.875270 29 C 6.289774 9.413901 12.243136 6.028899 7.954848 30 C 6.757161 10.308352 13.429461 7.224388 8.928592 31 C 8.191116 11.707057 14.694805 8.462813 10.189421 32 H 2.790745 2.393086 6.062877 3.303599 4.043613 33 H 3.269381 3.867782 7.411268 2.534698 2.078935 34 H 3.210715 2.281271 6.431243 3.349414 2.061084 35 H 4.398003 4.978200 6.912504 2.503114 5.188679 36 H 4.820731 3.969709 5.435482 3.111376 5.134285 37 H 3.894296 4.687495 7.065473 3.832996 5.915799 38 H 5.159942 4.537371 6.325628 0.973334 2.547140 39 H 6.416821 4.489070 4.495154 2.346784 3.914061 40 H 6.947177 2.580557 2.607744 5.832021 4.984544 41 H 8.322570 5.190490 2.589624 4.773563 5.428832 42 H 5.671180 2.960621 5.834377 4.872496 2.128852 43 H 2.452291 6.810840 11.084357 6.082145 6.623198 44 H 7.964852 5.991933 6.594704 4.684523 3.127058 45 H 4.426997 8.700952 12.637313 6.990456 8.065877 46 H 4.901567 7.423940 10.095354 3.916403 6.101858 47 H 6.777901 10.863556 14.498222 8.467963 9.789805 48 H 7.115634 9.891128 12.362453 6.194902 8.268415 6 7 8 9 10 6 N 0.000000 7 N 5.220900 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943461 13.032026 0.000000 10 C 3.210537 2.970086 4.411969 10.367607 0.000000 11 C 2.487357 4.469375 5.834288 10.043995 1.555731 12 C 3.582964 2.427032 3.601478 10.444178 1.547703 13 C 4.646532 3.294958 4.151372 11.792924 1.531801 14 C 2.991076 5.401545 6.896692 10.058756 2.546190 15 C 1.295712 4.945140 6.473433 8.868188 2.533947 16 C 5.512701 4.080682 4.239731 12.905513 2.561904 17 C 5.450266 3.624120 4.530776 12.157993 2.550868 18 C 1.380455 6.093217 7.844560 6.862832 4.402639 19 C 6.838515 4.971849 4.700314 14.196619 3.854796 20 C 6.787463 4.592768 4.965804 13.509304 3.841990 21 C 6.094239 2.198818 1.322156 12.499068 3.526273 22 C 2.315410 6.489815 7.940644 7.763173 4.758770 23 C 7.360759 5.160391 5.024609 14.443882 4.321109 24 C 2.459834 6.866181 8.780011 5.387954 5.522791 25 C 6.527907 1.322082 1.355335 12.094663 4.072620 26 C 3.739118 8.065411 9.891627 4.831456 6.812331 27 C 2.840012 6.684771 8.780585 4.833188 5.581451 28 C 4.876918 8.954983 10.870005 3.508822 7.916752 29 C 4.224292 7.730006 9.866330 3.509617 6.881863 30 C 5.069791 8.804340 10.857805 2.596055 7.946016 31 C 6.473931 9.962507 12.041601 1.157893 9.275811 32 H 3.328404 4.935024 5.914120 10.940014 2.141108 33 H 3.024449 2.720027 4.205408 9.469901 2.158785 34 H 3.985743 3.302160 3.914781 11.049450 2.200495 35 H 2.746879 5.333683 7.092932 9.263826 2.808511 36 H 4.030402 5.489093 6.788574 11.018653 2.767405 37 H 3.216358 6.408288 7.849518 10.085577 3.494129 38 H 3.794366 2.055953 4.154728 9.728676 1.936568 39 H 5.212329 3.583045 4.914568 11.444244 2.723088 40 H 7.581288 5.774264 5.179892 15.046593 4.715561 41 H 7.524464 5.209093 5.612702 13.910433 4.717616 42 H 6.392529 3.226186 2.154344 13.054571 3.916135 43 H 3.358067 7.319920 8.667141 7.726615 5.769263 44 H 7.262488 2.101851 2.150449 12.344406 4.910921 45 H 4.091890 8.459752 10.127757 5.636045 7.099015 46 H 2.466199 5.917360 8.075891 5.653354 4.795773 47 H 5.842184 9.913283 11.765980 3.487299 8.898960 48 H 4.859710 7.875934 10.075689 3.488178 7.215221 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530436 0.000000 14 C 1.530735 3.901281 3.063054 0.000000 15 C 1.507327 2.885837 3.860299 2.489181 0.000000 16 C 3.168631 3.064515 1.393441 3.849229 4.492094 17 C 3.545886 3.662367 1.395449 3.581837 4.887461 18 C 3.670446 4.415767 5.878291 4.268986 2.216207 19 C 4.441824 4.372820 2.449470 4.862585 5.827113 20 C 4.720426 4.817825 2.436606 4.643329 6.143072 21 C 4.797909 2.528389 3.431268 6.004053 5.390090 22 C 3.914207 4.499494 6.159337 4.777180 2.434893 23 C 5.056113 5.075642 2.789309 5.167206 6.510989 24 C 4.938539 5.560547 7.016723 5.310073 3.584610 25 C 5.598201 3.473046 4.010941 6.515240 6.178488 26 C 6.158523 6.707860 8.314623 6.567130 4.720260 27 C 5.221231 5.807913 7.019541 5.360280 4.125122 28 C 7.352763 7.845297 9.418980 7.640367 5.970894 29 C 6.584392 7.088716 8.293286 6.626789 5.510808 30 C 7.534780 8.010550 9.409046 7.665447 6.300203 31 C 8.918642 9.347901 10.717417 8.977302 7.720465 32 H 1.095172 2.810086 2.640096 2.160181 2.117486 33 H 2.858966 1.092801 3.454836 4.185353 2.639267 34 H 2.721107 1.089949 2.898243 4.204142 3.026208 35 H 2.159321 4.167295 3.515739 1.090433 2.734106 36 H 2.170117 4.239998 2.694330 1.092382 3.443079 37 H 2.162523 4.697370 4.011808 1.092037 2.723311 38 H 3.226649 2.447238 2.689628 3.762384 3.748973 39 H 3.730033 3.917962 2.132776 3.569869 4.906352 40 H 5.160965 5.044286 3.425997 5.656423 6.477610 41 H 5.600919 5.737751 3.423524 5.337797 6.997638 42 H 4.941338 2.861446 3.751040 6.231386 5.523382 43 H 4.949238 5.357338 7.155706 5.826235 3.494563 44 H 6.457933 4.456085 4.798399 7.242265 7.037087 45 H 6.334333 6.881214 8.582116 6.861767 4.839731 46 H 4.574552 5.196182 6.166657 4.617060 3.723192 47 H 8.290894 8.755045 10.407610 8.609703 6.866763 48 H 7.055564 7.524388 8.543953 6.966978 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630482 6.767233 0.000000 19 C 1.383808 2.789345 7.988078 0.000000 20 C 2.755722 1.391995 8.106275 2.427716 0.000000 21 C 3.398761 4.189284 6.859895 4.127173 4.809281 22 C 6.646939 7.245637 1.368274 8.002118 8.518931 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906375 7.745203 1.475052 9.254288 9.116467 25 C 4.531101 4.159364 7.377925 5.128833 4.792038 26 C 9.121707 9.106155 2.508299 10.483578 10.473154 27 C 8.092845 7.513910 2.483596 9.390198 8.886976 28 C 10.316842 10.099799 3.779016 11.670374 11.478472 29 C 9.415920 8.685068 3.763031 10.695068 10.045692 30 C 10.448303 9.911577 4.266800 11.766145 11.284978 31 C 11.802145 11.137180 5.704946 13.104666 12.499407 32 H 2.764989 3.840224 4.315443 3.983073 4.804371 33 H 4.122716 4.471345 3.648935 5.449179 5.723128 34 H 2.942553 4.211794 4.667354 4.231147 5.211959 35 H 4.560624 3.778956 4.066317 5.578502 4.940567 36 H 3.393717 2.953430 5.334120 4.168985 3.801349 37 H 4.581400 4.586175 4.292228 5.538659 5.538120 38 H 3.964810 2.858731 4.913379 5.016007 4.172589 39 H 3.354319 1.083662 6.547130 3.872964 2.149052 40 H 2.153685 3.871946 8.652150 1.082645 3.412905 41 H 3.838737 2.167502 8.870303 3.399977 1.083186 42 H 3.331025 4.695828 7.083346 3.994164 5.207227 43 H 7.561835 8.280490 2.213115 8.908291 9.542027 44 H 5.405525 4.679191 8.120149 5.875524 5.195341 45 H 9.245976 9.498322 2.735570 10.610780 10.839819 46 H 7.322623 6.547580 2.671348 8.575366 7.909966 47 H 11.253707 11.133748 4.655852 12.616012 12.510992 48 H 9.754734 8.768544 4.633225 10.978484 10.094648 21 22 23 24 25 21 C 0.000000 22 C 6.828716 0.000000 23 C 4.758448 8.822290 0.000000 24 C 7.921324 2.537254 9.766836 0.000000 25 C 2.090488 7.697022 5.220355 8.152745 0.000000 26 C 9.006238 3.024563 11.070630 1.401107 9.319131 27 C 8.082686 3.766197 9.711555 1.400661 7.965244 28 C 10.080003 4.406228 12.172977 2.421726 10.190232 29 C 9.261616 4.947834 10.946272 2.421504 8.964173 30 C 10.194752 5.204322 12.116361 2.791899 10.028385 31 C 11.455850 6.618330 13.393481 4.230061 11.145649 32 H 4.771209 4.231647 4.833502 5.696985 5.925311 33 H 3.247135 3.812079 6.102912 4.677473 3.887984 34 H 2.643765 4.432713 5.190455 5.956515 4.134245 35 H 6.320126 4.865800 5.704545 4.856659 6.508993 36 H 5.987257 5.799079 4.309339 6.372102 6.460076 37 H 6.876442 4.680719 5.933335 5.332227 7.535412 38 H 3.771812 5.619512 5.062880 5.615345 3.253222 39 H 4.685624 7.216241 3.372961 7.353936 4.246665 40 H 4.577384 8.517815 2.162733 9.982239 5.825353 41 H 5.647648 9.387429 2.141042 9.782386 5.308965 42 H 1.081177 6.850684 4.882576 8.259286 3.151401 43 H 7.547535 1.079854 9.792195 2.941930 8.482223 44 H 3.134655 8.547864 5.754031 8.766388 1.080431 45 H 9.153938 2.729463 11.315841 2.161584 9.688972 46 H 7.435641 4.028630 8.799741 2.146040 7.201868 47 H 10.955845 5.071108 13.168127 3.406358 11.128245 48 H 9.589049 5.889956 11.098097 3.406360 9.065807 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790235 1.386821 2.427828 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721834 3.723118 2.455613 2.455780 1.438163 32 H 6.806462 6.149684 8.075898 7.528621 8.390662 33 H 5.780691 4.950259 6.877388 6.193688 7.054103 34 H 6.988953 6.420768 8.219707 7.741312 8.550380 35 H 6.176559 4.654189 7.116004 5.837039 6.969784 36 H 7.648323 6.342960 8.704448 7.577591 8.672888 37 H 6.462791 5.534566 7.555841 6.774984 7.691143 38 H 6.955097 5.254542 7.815455 6.342952 7.548539 39 H 8.744797 6.943576 9.630507 8.022788 9.309286 40 H 11.153275 10.224981 12.388472 11.556676 12.572585 41 H 11.163483 9.422904 12.095314 10.502773 11.794555 42 H 9.274382 8.582604 10.428094 9.816485 10.673557 43 H 2.918414 4.303614 4.249159 5.302189 5.278463 44 H 9.939316 8.434825 10.709417 9.324452 10.427463 45 H 1.084615 3.403696 2.134332 3.874719 3.386410 46 H 3.393922 1.083627 3.874773 2.149404 3.395234 47 H 2.149639 3.875323 1.084125 3.408316 2.156168 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379067 3.333634 0.000000 34 H 9.928647 2.566062 1.782873 0.000000 35 H 8.218369 3.061711 4.259100 4.695698 0.000000 36 H 9.956970 2.504803 4.744237 4.525671 1.777798 37 H 9.003747 2.489249 4.906689 4.832543 1.774855 38 H 8.728127 4.038494 2.561579 3.504909 3.445328 39 H 10.466177 4.293013 4.513018 4.671310 3.443480 40 H 13.937593 4.519608 6.127585 4.697428 6.465900 41 H 12.945015 5.777827 6.578206 6.219797 5.491016 42 H 11.981534 4.679434 3.638689 2.536015 6.706082 43 H 6.620853 5.168318 4.627717 5.194585 5.928366 44 H 11.456328 6.865326 4.777290 5.185969 7.123369 45 H 4.587777 6.827827 5.989851 6.995698 6.632346 46 H 4.602264 5.587079 4.443302 5.918986 3.813182 47 H 2.673262 8.952484 7.774402 9.061398 8.130943 48 H 2.673061 8.064304 6.677402 8.280383 6.065667 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.957390 4.797994 0.000000 39 H 3.080934 4.623803 2.397952 0.000000 40 H 4.991631 6.210295 5.991027 4.955543 0.000000 41 H 4.454859 6.225472 4.733091 2.503269 4.296828 42 H 6.209598 6.993077 4.582505 5.349262 4.207104 43 H 6.843926 5.658409 6.597549 8.271193 9.357581 44 H 7.145820 8.296365 3.770868 4.608819 6.600512 45 H 7.949326 6.662445 7.477705 9.249070 11.192608 46 H 5.524776 4.943692 4.330786 5.920615 9.461819 47 H 9.685534 8.461800 8.850756 10.690543 13.297010 48 H 7.831960 7.198462 6.433495 8.000972 11.896716 41 42 43 44 45 41 H 0.000000 42 H 6.131522 0.000000 43 H 10.429478 7.500871 0.000000 44 H 5.513199 4.167609 9.336345 0.000000 45 H 11.601489 9.300036 2.270614 10.388451 0.000000 46 H 8.400378 8.003020 4.771632 7.640091 4.294486 47 H 13.148732 11.257155 4.706573 11.657790 2.462448 48 H 10.447368 10.234790 6.321888 9.311258 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893679 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987854222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000002 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3372 2813. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000412 -0.000003210 -0.000001897 2 9 0.000000389 -0.000002472 -0.000000521 3 9 -0.000000066 0.000001263 -0.000000124 4 8 -0.000000112 0.000001402 0.000000478 5 7 0.000000030 -0.000001308 0.000002850 6 7 0.000000215 -0.000000122 -0.000001251 7 7 -0.000000379 0.000000415 0.000003922 8 7 -0.000000276 -0.000001276 0.000004645 9 7 -0.000000317 0.000002726 -0.000000141 10 6 0.000000055 0.000000188 0.000000102 11 6 0.000000258 -0.000000470 -0.000001549 12 6 0.000000040 -0.000001374 0.000001336 13 6 0.000000130 0.000000283 0.000000149 14 6 0.000000089 0.000001041 -0.000002766 15 6 0.000000091 -0.000001079 -0.000001609 16 6 -0.000000056 -0.000000878 -0.000000158 17 6 -0.000000356 0.000001891 0.000000043 18 6 0.000000486 -0.000001065 -0.000001443 19 6 0.000000046 -0.000000631 -0.000000423 20 6 -0.000000339 0.000002215 0.000000260 21 6 -0.000000023 -0.000001993 0.000003586 22 6 0.000000377 -0.000002689 -0.000001877 23 6 -0.000000074 0.000000950 -0.000000038 24 6 0.000000015 -0.000000328 -0.000001149 25 6 -0.000000163 0.000000180 0.000004823 26 6 -0.000000022 -0.000001110 -0.000001477 27 6 -0.000000117 0.000001243 -0.000000378 28 6 0.000000092 -0.000000483 -0.000000835 29 6 -0.000000581 0.000002114 -0.000000484 30 6 -0.000000225 0.000001247 -0.000000602 31 6 0.000000194 0.000002231 -0.000000464 32 1 0.000000248 -0.000001420 -0.000002012 33 1 0.000000102 -0.000001478 0.000001570 34 1 0.000000229 -0.000002561 0.000000863 35 1 -0.000000083 0.000001990 -0.000002399 36 1 -0.000000036 0.000001492 -0.000002902 37 1 0.000000149 0.000000658 -0.000004033 38 1 -0.000000316 0.000001524 0.000001770 39 1 -0.000000341 0.000002945 0.000000526 40 1 0.000000240 -0.000001611 -0.000000581 41 1 -0.000000391 0.000003461 0.000000443 42 1 0.000000133 -0.000003191 0.000003084 43 1 0.000000542 -0.000003744 -0.000001676 44 1 -0.000000498 0.000001030 0.000005868 45 1 0.000000424 -0.000002364 -0.000001832 46 1 -0.000000119 0.000001961 -0.000000391 47 1 0.000000257 -0.000000978 -0.000001335 48 1 -0.000000352 0.000003387 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000085 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= -4.55D-13 DEPred=-1.94D-11 R= 2.34D-02 Trust test= 2.34D-02 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00104 0.00242 0.00354 0.00500 0.00597 Eigenvalues --- 0.00917 0.01000 0.01259 0.01507 0.01517 Eigenvalues --- 0.01624 0.01846 0.01958 0.02093 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02259 Eigenvalues --- 0.02273 0.02280 0.02294 0.02350 0.02474 Eigenvalues --- 0.02510 0.02735 0.02807 0.02835 0.04081 Eigenvalues --- 0.04888 0.05205 0.05341 0.05643 0.05646 Eigenvalues --- 0.05728 0.05780 0.06333 0.06613 0.07108 Eigenvalues --- 0.07923 0.08324 0.08393 0.09252 0.12554 Eigenvalues --- 0.14385 0.14908 0.15853 0.15971 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16030 0.16084 0.16149 0.16314 0.17244 Eigenvalues --- 0.17691 0.19801 0.20392 0.21715 0.22049 Eigenvalues --- 0.22513 0.22775 0.23420 0.23992 0.24060 Eigenvalues --- 0.24306 0.24453 0.24895 0.24999 0.25208 Eigenvalues --- 0.25447 0.25874 0.26035 0.26846 0.27825 Eigenvalues --- 0.28235 0.29391 0.29838 0.30783 0.31674 Eigenvalues --- 0.32854 0.33320 0.34014 0.34371 0.34543 Eigenvalues --- 0.34575 0.34619 0.34735 0.35015 0.35181 Eigenvalues --- 0.35473 0.35499 0.35526 0.35570 0.35638 Eigenvalues --- 0.35708 0.35802 0.35950 0.36123 0.36313 Eigenvalues --- 0.37192 0.39926 0.40620 0.42266 0.42515 Eigenvalues --- 0.42964 0.43405 0.44509 0.46033 0.46205 Eigenvalues --- 0.46756 0.46859 0.47376 0.47542 0.47690 Eigenvalues --- 0.48163 0.49062 0.50222 0.50693 0.52470 Eigenvalues --- 0.53157 0.53294 0.54825 0.56903 0.60720 Eigenvalues --- 0.63987 0.66511 1.29603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.01104396D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03813606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92877 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00001 -0.00001 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12620 D5 -2.89365 -0.00000 0.00000 0.00001 0.00001 -2.89364 D6 -0.81477 0.00000 0.00000 0.00001 0.00001 -0.81476 D7 1.30803 0.00000 0.00000 0.00001 0.00001 1.30804 D8 3.02886 -0.00000 0.00000 -0.00002 -0.00002 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 0.00000 -0.00002 -0.00002 -1.02081 D11 1.05557 -0.00000 0.00000 -0.00002 -0.00002 1.05555 D12 3.12571 -0.00000 0.00000 -0.00002 -0.00002 3.12570 D13 1.96476 -0.00000 0.00000 -0.00004 -0.00004 1.96472 D14 -2.24206 -0.00000 0.00000 -0.00004 -0.00004 -2.24210 D15 -0.17191 -0.00000 0.00000 -0.00004 -0.00004 -0.17195 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00002 0.00002 -3.01885 D19 0.12920 -0.00000 0.00000 0.00002 0.00002 0.12922 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00001 0.00001 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92122 -0.00000 0.00000 -0.00001 -0.00001 -0.92123 D31 1.23035 -0.00000 0.00000 -0.00001 -0.00001 1.23034 D32 -3.00300 0.00000 0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98724 -0.00000 0.00000 -0.00001 -0.00001 -2.98725 D34 -0.83567 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21416 -0.00000 0.00000 -0.00001 -0.00001 1.21415 D36 1.17270 -0.00000 0.00000 -0.00001 -0.00001 1.17269 D37 -2.95892 -0.00000 0.00000 -0.00001 -0.00001 -2.95893 D38 -0.90909 0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 -0.00000 0.00000 -0.00001 -0.00001 1.29166 D40 -0.78880 -0.00000 0.00000 -0.00001 -0.00001 -0.78881 D41 -2.89953 -0.00000 0.00000 -0.00001 -0.00001 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00001 -0.00001 -2.94397 D43 1.25876 0.00000 0.00000 -0.00001 -0.00001 1.25876 D44 -0.85197 0.00000 0.00000 -0.00001 -0.00001 -0.85198 D45 -0.83171 -0.00000 0.00000 -0.00001 -0.00001 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00001 -0.00001 -2.91218 D47 1.26028 -0.00000 0.00000 -0.00001 -0.00001 1.26027 D48 -3.03994 -0.00000 0.00000 -0.00001 -0.00001 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00001 -0.00001 0.10376 D50 1.18535 -0.00000 0.00000 -0.00001 -0.00001 1.18534 D51 -1.95412 -0.00000 0.00000 -0.00001 -0.00001 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00001 -0.00001 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00001 -0.00001 2.21032 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10779 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08619 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02958 -0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12667 -0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86218 0.00000 0.00000 0.00001 0.00001 1.86220 D64 -1.28076 0.00000 0.00000 0.00001 0.00001 -1.28075 D65 -2.25826 0.00000 0.00000 0.00001 0.00001 -2.25825 D66 0.88198 -0.00000 0.00000 0.00001 0.00001 0.88199 D67 -0.17275 0.00000 0.00000 0.00001 0.00001 -0.17274 D68 2.96750 -0.00000 0.00000 0.00001 0.00001 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00000 0.00002 0.00002 -2.95472 D90 0.18701 0.00000 0.00000 0.00002 0.00002 0.18703 D91 0.19559 0.00000 0.00000 0.00002 0.00002 0.19561 D92 -2.94585 -0.00000 0.00000 0.00002 0.00002 -2.94583 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 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=-2.650958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752670 -1.558271 2.612195 2 9 0 -3.552795 -0.913481 1.744695 3 9 0 -6.942273 -0.983775 -1.480277 4 8 0 -0.784726 0.299798 -1.228683 5 7 0 -2.195083 2.003856 0.780037 6 7 0 1.567061 -1.040563 0.239581 7 7 0 -1.987665 2.740479 -0.330789 8 7 0 -3.818718 3.468474 0.763966 9 7 0 8.690405 0.793392 -1.725985 10 6 0 -1.505635 -0.182738 -0.121257 11 6 0 -0.868712 -1.542327 0.286354 12 6 0 -1.380652 0.832188 1.040504 13 6 0 -2.976780 -0.398525 -0.489470 14 6 0 -0.781415 -2.492655 -0.910478 15 6 0 0.496270 -1.355253 0.897796 16 6 0 -3.934129 -0.758533 0.456868 17 6 0 -3.422975 -0.244135 -1.802616 18 6 0 2.665675 -0.935740 1.068866 19 6 0 -5.270529 -0.961039 0.160301 20 6 0 -4.755764 -0.438702 -2.153999 21 6 0 -3.296041 2.440585 1.410766 22 6 0 2.411267 -1.178442 2.391192 23 6 0 -5.654890 -0.793802 -1.161576 24 6 0 3.970061 -0.574373 0.482549 25 6 0 -2.984942 3.607710 -0.295451 26 6 0 5.154756 -0.667897 1.224744 27 6 0 4.028577 -0.127866 -0.843746 28 6 0 6.371130 -0.314982 0.662385 29 6 0 5.240760 0.226035 -1.417018 30 6 0 6.415555 0.134387 -0.662841 31 6 0 7.675686 0.499458 -1.251998 32 1 0 -1.522903 -1.974269 1.051117 33 1 0 -0.335062 1.139781 1.120135 34 1 0 -1.708664 0.407017 1.988991 35 1 0 -0.118681 -2.072791 -1.667803 36 1 0 -1.769876 -2.649074 -1.348401 37 1 0 -0.384400 -3.458553 -0.591157 38 1 0 -1.020713 1.236766 -1.346067 39 1 0 -2.697590 0.027156 -2.560602 40 1 0 -5.980162 -1.235958 0.930340 41 1 0 -5.099537 -0.319835 -3.174285 42 1 0 -3.663246 1.988285 2.321551 43 1 0 3.089884 -1.147489 3.230599 44 1 0 -3.107206 4.364428 -1.056871 45 1 0 5.132897 -1.030750 2.246629 46 1 0 3.110553 -0.060591 -1.415545 47 1 0 7.286371 -0.390456 1.238549 48 1 0 5.283783 0.573888 -2.443014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734444 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973410 3.359286 6.047377 2.987956 0.000000 6 N 2.561357 5.338019 8.681584 3.079491 4.869734 7 N 5.886411 4.484272 6.303930 2.865345 1.348914 8 N 7.041428 4.498230 5.883515 4.818326 2.186676 9 N 9.346537 12.839587 15.735289 9.501002 11.235623 10 C 3.803129 2.864721 5.660886 1.406749 2.463507 11 C 2.835255 3.118735 6.349890 2.386590 3.818167 12 C 3.568693 2.874274 6.370532 2.405780 1.450499 13 C 4.987398 2.363994 4.129085 2.416442 2.827390 14 C 3.954202 4.150215 6.368482 2.810526 5.007486 15 C 1.745314 4.160208 7.818258 2.983631 4.305911 16 C 5.220259 1.352006 3.584996 3.725572 3.280170 17 C 6.217196 3.612242 3.610599 2.754201 3.637483 18 C 2.535547 6.255127 9.940478 4.325569 5.687848 19 C 6.530497 2.337343 2.342379 4.862244 4.316601 20 C 7.369727 4.107598 2.351984 4.143759 4.596927 21 C 5.816042 3.380413 5.777489 4.225680 1.341887 22 C 1.715825 6.004848 10.124963 5.050054 5.825916 23 C 7.475466 3.588807 1.339781 4.991890 4.854587 24 C 3.981840 7.635534 11.095014 5.128400 6.689153 25 C 7.007960 4.992576 6.176246 4.080951 2.086360 26 C 4.700654 8.726518 12.399799 6.498706 7.833018 27 C 4.972037 8.049498 11.022581 4.847572 6.776050 28 C 6.075740 10.000695 13.501295 7.427002 8.875295 29 C 6.289773 9.413901 12.243117 6.028879 7.954839 30 C 6.757160 10.308359 13.429447 7.224374 8.928600 31 C 8.191116 11.707065 14.694789 8.462800 10.189429 32 H 2.790744 2.393070 6.062887 3.303600 4.043612 33 H 3.269387 3.867786 7.411266 2.534702 2.078935 34 H 3.210749 2.281275 6.431235 3.349415 2.061084 35 H 4.397995 4.978181 6.912491 2.503121 5.188682 36 H 4.820727 3.969676 5.435467 3.111382 5.134278 37 H 3.894286 4.687464 7.065462 3.833001 5.915797 38 H 5.159938 4.537379 6.325637 0.973334 2.547134 39 H 6.416829 4.489070 4.495154 2.346784 3.914042 40 H 6.947198 2.580557 2.607743 5.832022 4.984557 41 H 8.322584 5.190490 2.589625 4.773564 5.428817 42 H 5.671230 2.960610 5.834301 4.872477 2.128852 43 H 2.452292 6.810863 11.084373 6.082140 6.623225 44 H 7.964863 5.991965 6.594717 4.684512 3.127059 45 H 4.426998 8.700974 12.637317 6.990451 8.065918 46 H 4.901566 7.423931 10.095334 3.916375 6.101828 47 H 6.777901 10.863576 14.498219 8.467956 9.789839 48 H 7.115633 9.891122 12.362428 6.194879 8.268392 6 7 8 9 10 6 N 0.000000 7 N 5.220888 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613729 10.943441 13.032041 0.000000 10 C 3.210534 2.970093 4.411952 10.367604 0.000000 11 C 2.487357 4.469379 5.834276 10.043994 1.555731 12 C 3.582972 2.427032 3.601478 10.444193 1.547704 13 C 4.646528 3.294977 4.151342 11.792915 1.531801 14 C 2.991078 5.401553 6.896668 10.058754 2.546189 15 C 1.295712 4.945137 6.473436 8.868187 2.533947 16 C 5.512699 4.080712 4.239718 12.905510 2.561904 17 C 5.450259 3.624130 4.530720 12.157974 2.550869 18 C 1.380455 6.093209 7.844579 6.862832 4.402639 19 C 6.838512 4.971881 4.700292 14.196612 3.854796 20 C 6.787457 4.592783 4.965742 13.509282 3.841991 21 C 6.094246 2.198818 1.322156 12.499094 3.526255 22 C 2.315410 6.489816 7.940680 7.763173 4.758776 23 C 7.360755 5.160416 5.024563 14.443865 4.321109 24 C 2.459833 6.866168 8.780028 5.387954 5.522790 25 C 6.527896 1.322082 1.355335 12.094650 4.072615 26 C 3.739115 8.065413 9.891669 4.831458 6.812335 27 C 2.840013 6.684736 8.780572 4.833188 5.581443 28 C 4.876916 8.954981 10.870044 3.508824 7.916755 29 C 4.224293 7.729970 9.866318 3.509617 6.881855 30 C 5.069790 8.804321 10.857820 2.596056 7.946014 31 C 6.473930 9.962487 12.041615 1.157893 9.275809 32 H 3.328404 4.935030 5.914108 10.940014 2.141108 33 H 3.024458 2.720020 4.205416 9.469923 2.158785 34 H 3.985762 3.302160 3.914783 11.049479 2.200495 35 H 2.746876 5.333692 7.092911 9.263821 2.808513 36 H 4.030402 5.489103 6.788538 11.018649 2.767403 37 H 3.216364 6.408295 7.849497 10.085582 3.494129 38 H 3.794348 2.055952 4.154708 9.728655 1.936569 39 H 5.212321 3.583041 4.914504 11.444219 2.723089 40 H 7.581286 5.774299 5.179884 15.046590 4.715562 41 H 7.524457 5.209102 5.612629 13.910404 4.717616 42 H 6.392545 3.226186 2.154345 13.054617 3.916113 43 H 3.358067 7.319923 8.667189 7.726615 5.769270 44 H 7.262471 2.101851 2.150449 12.344377 4.910918 45 H 4.091886 8.459767 10.127819 5.636047 7.099023 46 H 2.466203 5.917307 8.075851 5.653354 4.795758 47 H 5.842182 9.913290 11.766035 3.487301 8.898966 48 H 4.859711 7.875885 10.075658 3.488178 7.215209 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168626 3.064518 1.393442 3.849211 4.492097 17 C 3.545893 3.662361 1.395449 3.581842 4.887463 18 C 3.670445 4.415783 5.878292 4.268983 2.216207 19 C 4.441821 4.372821 2.449471 4.862567 5.827116 20 C 4.720432 4.817820 2.436606 4.643330 6.143076 21 C 4.797897 2.528389 3.431235 6.004031 5.390098 22 C 3.914207 4.499515 6.159346 4.777174 2.434893 23 C 5.056114 5.075639 2.789309 5.167196 6.510992 24 C 4.938538 5.560563 7.016720 5.310071 3.584610 25 C 5.598197 3.473045 4.010938 6.515232 6.178486 26 C 6.158520 6.707888 8.314624 6.567118 4.720259 27 C 5.221232 5.807914 7.019530 5.360289 4.125123 28 C 7.352761 7.845324 9.418980 7.640357 5.970892 29 C 6.584392 7.088719 8.293273 6.626797 5.510809 30 C 7.534779 8.010566 9.409039 7.665445 6.300202 31 C 8.918641 9.347917 10.717410 8.977301 7.720465 32 H 1.095172 2.810080 2.640102 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185357 2.639270 34 H 2.721109 1.089949 2.898238 4.204142 3.026226 35 H 2.159321 4.167302 3.515732 1.090433 2.734103 36 H 2.170117 4.239994 2.694319 1.092382 3.443079 37 H 2.162523 4.697371 4.011801 1.092037 2.723312 38 H 3.226648 2.447236 2.689634 3.762390 3.748963 39 H 3.730044 3.917955 2.132776 3.569886 4.906354 40 H 5.160959 5.044289 3.425997 5.656401 6.477613 41 H 5.600927 5.737744 3.423524 5.337803 6.997642 42 H 4.941323 2.861446 3.750992 6.231356 5.523396 43 H 4.949238 5.357362 7.155717 5.826229 3.494563 44 H 6.457930 4.456084 4.798403 7.242259 7.037081 45 H 6.334328 6.881250 8.582122 6.861748 4.839728 46 H 4.574555 5.196168 6.166640 4.617082 3.723194 47 H 8.290891 8.755077 10.407613 8.609688 6.866762 48 H 7.055566 7.524382 8.543935 6.966992 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398740 4.189232 6.859922 4.127143 4.809224 22 C 6.646953 7.245642 1.368274 8.002132 8.518938 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254289 9.116458 25 C 4.531116 4.159343 7.377925 5.128848 4.792020 26 C 9.121715 9.106149 2.508298 10.483584 10.473148 27 C 8.092838 7.513893 2.483595 9.390189 8.886958 28 C 10.316848 10.099790 3.779016 11.670377 11.478462 29 C 9.415913 8.685047 3.763030 10.695058 10.045670 30 C 10.448302 9.911561 4.266800 11.766141 11.284961 31 C 11.802143 11.137163 5.704946 13.104660 12.499388 32 H 2.764988 3.840239 4.315443 3.983075 4.804386 33 H 4.122718 4.471343 3.648951 5.449180 5.723125 34 H 2.942550 4.211786 4.667384 4.231142 5.211950 35 H 4.560609 3.778957 4.066310 5.578485 4.940564 36 H 3.393691 2.953436 5.334117 4.168959 3.801350 37 H 4.581380 4.586181 4.292228 5.538639 5.538122 38 H 3.964819 2.858735 4.913363 5.016017 4.172595 39 H 3.354320 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412904 41 H 3.838738 2.167502 8.870298 3.399977 1.083186 42 H 3.330980 4.695763 7.083388 3.994105 5.207150 43 H 7.561854 8.280497 2.213115 8.908310 9.542036 44 H 5.405547 4.679177 8.120141 5.875548 5.195333 45 H 9.245989 9.498321 2.735569 10.610792 10.839819 46 H 7.322610 6.547558 2.671348 8.575350 7.909945 47 H 11.253717 11.133742 4.655852 12.616019 12.510984 48 H 9.754721 8.768518 4.633224 10.978468 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.828759 0.000000 23 C 4.758401 8.822301 0.000000 24 C 7.921351 2.537253 9.766831 0.000000 25 C 2.090488 7.697036 5.220355 8.152741 0.000000 26 C 9.006289 3.024564 11.070629 1.401107 9.319147 27 C 8.082685 3.766195 9.711541 1.400661 7.965213 28 C 10.080051 4.406229 12.172973 2.421726 10.190243 29 C 9.261618 4.947832 10.946255 2.421504 8.964140 30 C 10.194778 5.204321 12.116349 2.791899 10.028375 31 C 11.455876 6.618330 13.393467 4.230062 11.145637 32 H 4.771196 4.231647 4.833511 5.696985 5.925310 33 H 3.247146 3.812095 6.102911 4.677492 3.887984 34 H 2.643768 4.432751 5.190447 5.956544 4.134246 35 H 6.320109 4.865792 5.704533 4.856653 6.508986 36 H 5.987222 5.799075 4.309325 6.372099 6.460065 37 H 6.876422 4.680712 5.933325 5.332229 7.535405 38 H 3.771794 5.619503 5.062889 5.615327 3.253209 39 H 4.685568 7.216242 3.372961 7.353923 4.246628 40 H 4.577367 8.517833 2.162733 9.982242 5.825377 41 H 5.647585 9.387433 2.141042 9.782374 5.308937 42 H 1.081177 6.850745 4.882503 8.259330 3.151402 43 H 7.547590 1.079854 9.792210 2.941930 8.482244 44 H 3.134655 8.547870 5.754042 8.766372 1.080431 45 H 9.154007 2.729466 11.315846 2.161584 9.689004 46 H 7.435615 4.028627 8.799722 2.146040 7.201813 47 H 10.955908 5.071109 13.168126 3.406358 11.128269 48 H 9.589034 5.889954 11.098074 3.406360 9.065756 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806459 6.149686 8.075896 7.528622 8.390661 33 H 5.780722 4.950263 6.877418 6.193696 7.054123 34 H 6.988995 6.420782 8.219747 7.741327 8.550408 35 H 6.176543 4.654197 7.115990 5.837044 6.969779 36 H 7.648311 6.342966 8.704437 7.577596 8.672885 37 H 6.462778 5.534586 7.555831 6.775002 7.691147 38 H 6.955087 5.254510 7.815443 6.342921 7.548518 39 H 8.744786 6.943555 9.630493 8.022764 9.309265 40 H 11.153285 10.224975 12.388479 11.556669 12.572584 41 H 11.163473 9.422883 12.095299 10.502747 11.794533 42 H 9.274451 8.582619 10.428162 9.816503 10.673601 43 H 2.918417 4.303610 4.249160 5.302186 5.278463 44 H 9.939319 8.434781 10.709415 9.324405 10.427439 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379088 3.333623 0.000000 34 H 9.928675 2.566055 1.782873 0.000000 35 H 8.218364 3.061711 4.259112 4.695704 0.000000 36 H 9.956967 2.504804 4.744237 4.525663 1.777798 37 H 9.003752 2.489247 4.906692 4.832543 1.774855 38 H 8.728106 4.038494 2.561577 3.504907 3.445336 39 H 10.466154 4.293030 4.513014 4.671302 3.443492 40 H 13.937592 4.519608 6.127586 4.697425 6.465880 41 H 12.944990 5.777844 6.578202 6.219787 5.491017 42 H 11.981579 4.679414 3.638704 2.536019 6.706059 43 H 6.620852 5.168318 4.627734 5.194627 5.928356 44 H 11.456301 6.865327 4.777288 5.185970 7.123363 45 H 4.587778 6.827822 5.989890 6.995750 6.632322 46 H 4.602265 5.587084 4.443291 5.918985 3.813205 47 H 2.673263 8.952480 7.774439 9.061446 8.130924 48 H 2.673062 8.064306 6.677401 8.280389 6.065680 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957398 4.797999 0.000000 39 H 3.080956 4.623821 2.397951 0.000000 40 H 4.991600 6.210269 5.991037 4.955543 0.000000 41 H 4.454868 6.225481 4.733095 2.503269 4.296828 42 H 6.209550 6.993050 4.582487 5.349200 4.207056 43 H 6.843922 5.658399 6.597541 8.271194 9.357604 44 H 7.145814 8.296360 3.770856 4.608787 6.600546 45 H 7.949308 6.662419 7.477701 9.249063 11.192624 46 H 5.524793 4.943729 4.330742 5.920590 9.461806 47 H 9.685519 8.461783 8.850748 10.690530 13.297021 48 H 7.831971 7.198490 6.433457 8.000942 11.896702 41 42 43 44 45 41 H 0.000000 42 H 6.131441 0.000000 43 H 10.429485 7.500947 0.000000 44 H 5.513180 4.167610 9.336356 0.000000 45 H 11.601484 9.300125 2.270623 10.388472 0.000000 46 H 8.400354 8.003008 4.771627 7.640024 4.294486 47 H 13.148719 11.257239 4.706577 11.657801 2.462449 48 H 10.447336 10.234790 6.321884 9.311191 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300492 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893677 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2989173579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000002 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2305 1780. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000599 -0.000003169 -0.000001667 2 9 0.000000309 -0.000002373 -0.000000375 3 9 -0.000000133 0.000001256 -0.000000151 4 8 -0.000000274 0.000001390 0.000000725 5 7 -0.000000473 -0.000001191 0.000002924 6 7 -0.000000283 -0.000000446 -0.000001300 7 7 -0.000000166 0.000000276 0.000003146 8 7 0.000000255 -0.000001553 0.000005351 9 7 -0.000000461 0.000002765 0.000000040 10 6 0.000000029 -0.000000009 -0.000000184 11 6 0.000000134 -0.000000396 -0.000001703 12 6 0.000000371 -0.000001666 0.000001200 13 6 -0.000000093 0.000000383 0.000000341 14 6 0.000000033 0.000001083 -0.000002787 15 6 0.000000462 -0.000000891 -0.000002047 16 6 0.000000424 -0.000000848 -0.000000499 17 6 -0.000000331 0.000001909 0.000000254 18 6 0.000000293 -0.000001092 -0.000001195 19 6 -0.000000131 -0.000000608 -0.000000469 20 6 -0.000000029 0.000002269 0.000000171 21 6 -0.000000397 -0.000001271 0.000003585 22 6 0.000000286 -0.000002737 -0.000001604 23 6 -0.000000215 0.000000938 0.000000084 24 6 0.000000192 -0.000000357 -0.000001031 25 6 -0.000000317 -0.000000117 0.000005020 26 6 0.000000248 -0.000001087 -0.000001428 27 6 -0.000000025 0.000001350 -0.000000715 28 6 0.000000079 -0.000000185 -0.000001355 29 6 -0.000000059 0.000002056 -0.000000325 30 6 -0.000000286 0.000001253 -0.000000402 31 6 0.000000010 0.000002035 -0.000000550 32 1 0.000000246 -0.000001452 -0.000002061 33 1 0.000000091 -0.000001306 0.000001595 34 1 0.000000131 -0.000002615 0.000000891 35 1 -0.000000089 0.000001989 -0.000002379 36 1 0.000000021 0.000001445 -0.000002866 37 1 0.000000215 0.000000651 -0.000004068 38 1 -0.000000312 0.000001562 0.000001766 39 1 -0.000000365 0.000002859 0.000000500 40 1 0.000000233 -0.000001604 -0.000000547 41 1 -0.000000418 0.000003437 0.000000443 42 1 0.000000253 -0.000003152 0.000002923 43 1 0.000000534 -0.000003693 -0.000001690 44 1 -0.000000482 0.000000980 0.000005876 45 1 0.000000361 -0.000002331 -0.000001790 46 1 -0.000000281 0.000001881 -0.000000422 47 1 0.000000178 -0.000000922 -0.000001347 48 1 -0.000000367 0.000003305 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005876 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000733 RMS 0.000000154 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= 2.91D-11 DEPred=-2.65D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00052 0.00284 0.00435 0.00551 0.00662 Eigenvalues --- 0.00919 0.00978 0.01307 0.01511 0.01520 Eigenvalues --- 0.01622 0.01850 0.01965 0.02092 0.02112 Eigenvalues --- 0.02147 0.02157 0.02187 0.02193 0.02197 Eigenvalues --- 0.02202 0.02210 0.02220 0.02238 0.02254 Eigenvalues --- 0.02273 0.02279 0.02292 0.02350 0.02501 Eigenvalues --- 0.02510 0.02774 0.02804 0.02971 0.04081 Eigenvalues --- 0.04892 0.05211 0.05349 0.05644 0.05659 Eigenvalues --- 0.05731 0.05838 0.06440 0.06783 0.07050 Eigenvalues --- 0.07951 0.08332 0.08409 0.09263 0.12557 Eigenvalues --- 0.14619 0.15095 0.15851 0.15934 0.15988 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16027 0.16072 0.16147 0.16317 0.17269 Eigenvalues --- 0.17806 0.20098 0.20601 0.21612 0.22020 Eigenvalues --- 0.22515 0.22771 0.23441 0.24012 0.24126 Eigenvalues --- 0.24447 0.24569 0.24905 0.25002 0.25295 Eigenvalues --- 0.25497 0.25876 0.26098 0.26906 0.27842 Eigenvalues --- 0.28505 0.29409 0.29825 0.30745 0.31659 Eigenvalues --- 0.32937 0.33484 0.33992 0.34375 0.34554 Eigenvalues --- 0.34580 0.34630 0.34699 0.35023 0.35157 Eigenvalues --- 0.35472 0.35491 0.35517 0.35584 0.35638 Eigenvalues --- 0.35712 0.35802 0.35937 0.36122 0.36313 Eigenvalues --- 0.37250 0.39962 0.40756 0.42240 0.42545 Eigenvalues --- 0.43026 0.43542 0.44627 0.46001 0.46384 Eigenvalues --- 0.46757 0.46887 0.47369 0.47539 0.47686 Eigenvalues --- 0.48188 0.49291 0.50217 0.50717 0.52572 Eigenvalues --- 0.53215 0.53435 0.54867 0.56896 0.60782 Eigenvalues --- 0.64275 0.66409 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.56609378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05049 0.94951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 -0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 0.00000 -0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 -0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00001 -0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00001 0.00001 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00001 0.00001 -0.00001 -0.81477 D7 1.30804 -0.00000 -0.00001 0.00001 -0.00000 1.30803 D8 3.02885 0.00000 0.00002 -0.00000 0.00001 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00002 -0.00001 0.00001 -1.02081 D11 1.05555 0.00000 0.00002 -0.00001 0.00001 1.05556 D12 3.12570 0.00000 0.00002 -0.00001 0.00001 3.12571 D13 1.96472 0.00000 0.00004 -0.00001 0.00002 1.96475 D14 -2.24210 0.00000 0.00004 -0.00001 0.00002 -2.24208 D15 -0.17195 0.00000 0.00004 -0.00001 0.00002 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00002 0.00000 -0.00001 -3.01886 D19 0.12922 -0.00000 -0.00002 0.00000 -0.00002 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00001 0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00001 -0.00001 -0.00000 -0.92123 D31 1.23034 0.00000 0.00001 -0.00001 0.00000 1.23034 D32 -3.00302 -0.00000 0.00001 -0.00001 -0.00000 -3.00302 D33 -2.98725 0.00000 0.00001 -0.00001 -0.00000 -2.98725 D34 -0.83569 0.00000 0.00001 -0.00001 0.00000 -0.83569 D35 1.21415 0.00000 0.00001 -0.00001 -0.00000 1.21415 D36 1.17269 0.00000 0.00001 -0.00001 -0.00000 1.17269 D37 -2.95893 0.00000 0.00001 -0.00001 0.00000 -2.95893 D38 -0.90910 -0.00000 0.00001 -0.00001 -0.00000 -0.90910 D39 1.29166 0.00000 0.00001 -0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00001 -0.00001 0.00000 -0.78881 D41 -2.89954 0.00000 0.00001 -0.00001 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00001 -0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00001 -0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00001 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00001 -0.00001 -0.00000 -2.91218 D47 1.26027 0.00000 0.00001 -0.00001 -0.00000 1.26027 D48 -3.03995 0.00000 0.00001 -0.00001 0.00000 -3.03995 D49 0.10376 0.00000 0.00001 -0.00001 0.00000 0.10377 D50 1.18534 -0.00000 0.00001 -0.00001 0.00000 1.18535 D51 -1.95413 -0.00000 0.00001 -0.00001 0.00000 -1.95413 D52 -0.93339 0.00000 0.00001 -0.00001 0.00000 -0.93339 D53 2.21032 0.00000 0.00001 -0.00001 0.00000 2.21033 D54 1.10779 -0.00000 -0.00000 0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 -0.00000 0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 0.00000 -0.00000 1.02958 D60 -3.12667 -0.00000 -0.00000 0.00000 -0.00000 -3.12667 D61 1.05574 -0.00000 -0.00000 0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 0.00000 -0.00000 -1.03746 D63 1.86220 -0.00000 -0.00001 0.00000 -0.00001 1.86219 D64 -1.28075 -0.00000 -0.00001 0.00000 -0.00001 -1.28076 D65 -2.25825 -0.00000 -0.00001 0.00000 -0.00001 -2.25826 D66 0.88199 0.00000 -0.00001 0.00000 -0.00001 0.88198 D67 -0.17274 -0.00000 -0.00001 0.00000 -0.00001 -0.17274 D68 2.96750 0.00000 -0.00001 0.00000 -0.00001 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 -0.00000 -0.00000 -3.13249 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00705 D89 -2.95472 -0.00000 -0.00002 -0.00000 -0.00002 -2.95474 D90 0.18703 -0.00000 -0.00002 -0.00000 -0.00002 0.18701 D91 0.19561 -0.00000 -0.00002 -0.00000 -0.00002 0.19559 D92 -2.94583 -0.00000 -0.00002 -0.00000 -0.00002 -2.94585 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 0.00000 -3.13308 D102 0.02210 0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 -0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 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 0.000020 0.000004 NO Predicted change in Energy=-5.308325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752665 -1.558265 2.612190 2 9 0 -3.552798 -0.913483 1.744690 3 9 0 -6.942273 -0.983776 -1.480285 4 8 0 -0.784727 0.299802 -1.228684 5 7 0 -2.195086 2.003852 0.780045 6 7 0 1.567061 -1.040568 0.239576 7 7 0 -1.987675 2.740475 -0.330782 8 7 0 -3.818706 3.468485 0.764002 9 7 0 8.690409 0.793385 -1.725983 10 6 0 -1.505636 -0.182738 -0.121261 11 6 0 -0.868713 -1.542328 0.286346 12 6 0 -1.380654 0.832183 1.040505 13 6 0 -2.976781 -0.398525 -0.489474 14 6 0 -0.781415 -2.492653 -0.910489 15 6 0 0.496269 -1.355255 0.897789 16 6 0 -3.934130 -0.758533 0.456863 17 6 0 -3.422975 -0.244135 -1.802621 18 6 0 2.665674 -0.935738 1.068863 19 6 0 -5.270530 -0.961039 0.160294 20 6 0 -4.755763 -0.438702 -2.154005 21 6 0 -3.296029 2.440591 1.410792 22 6 0 2.411262 -1.178433 2.391189 23 6 0 -5.654890 -0.793803 -1.161582 24 6 0 3.970061 -0.574374 0.482548 25 6 0 -2.984944 3.607715 -0.295427 26 6 0 5.154750 -0.667864 1.224754 27 6 0 4.028583 -0.127902 -0.843759 28 6 0 6.371125 -0.314951 0.662396 29 6 0 5.240766 0.225997 -1.417031 30 6 0 6.415557 0.134383 -0.662841 31 6 0 7.675689 0.499451 -1.251997 32 1 0 -1.522903 -1.974273 1.051108 33 1 0 -0.335063 1.139776 1.120137 34 1 0 -1.708665 0.407007 1.988990 35 1 0 -0.118684 -2.072785 -1.667814 36 1 0 -1.769876 -2.649075 -1.348410 37 1 0 -0.384396 -3.458550 -0.591172 38 1 0 -1.020719 1.236769 -1.346067 39 1 0 -2.697590 0.027156 -2.560606 40 1 0 -5.980164 -1.235959 0.930333 41 1 0 -5.099535 -0.319836 -3.174291 42 1 0 -3.663225 1.988291 2.321581 43 1 0 3.089876 -1.147477 3.230598 44 1 0 -3.107212 4.364436 -1.056844 45 1 0 5.132887 -1.030688 2.246650 46 1 0 3.110563 -0.060652 -1.415568 47 1 0 7.286362 -0.390399 1.238570 48 1 0 5.283795 0.573823 -2.443036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439066 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535229 4.239720 6.294938 0.000000 5 N 4.973396 3.359280 6.047379 2.987957 0.000000 6 N 2.561357 5.338022 8.681585 3.079495 4.869738 7 N 5.886401 4.484261 6.303922 2.865345 1.348914 8 N 7.041410 4.498233 5.883547 4.818338 2.186676 9 N 9.346538 12.839590 15.735291 9.501006 11.235630 10 C 3.803124 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349889 2.386590 3.818167 12 C 3.568681 2.874271 6.370533 2.405780 1.450499 13 C 4.987393 2.363994 4.129086 2.416442 2.827391 14 C 3.954207 4.150218 6.368481 2.810528 5.007487 15 C 1.745315 4.160210 7.818257 2.983631 4.305909 16 C 5.220255 1.352006 3.584996 3.725572 3.280167 17 C 6.217191 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255128 9.940478 4.325569 5.687846 19 C 6.530494 2.337344 2.342379 4.862243 4.316599 20 C 7.369723 4.107598 2.351984 4.143758 4.596932 21 C 5.816024 3.380418 5.777517 4.225689 1.341887 22 C 1.715825 6.004845 10.124960 5.050050 5.825904 23 C 7.475462 3.588807 1.339781 4.991890 4.854589 24 C 3.981841 7.635535 11.095014 5.128402 6.689154 25 C 7.007947 4.992572 6.176255 4.080958 2.086359 26 C 4.700654 8.726514 12.399798 6.498702 7.833002 27 C 4.972038 8.049505 11.022584 4.847582 6.776073 28 C 6.075740 10.000692 13.501295 7.427000 8.875283 29 C 6.289774 9.413908 12.243120 6.028888 7.954860 30 C 6.757161 10.308361 13.429449 7.224377 8.928605 31 C 8.191117 11.707067 14.694791 8.462803 10.189436 32 H 2.790744 2.393074 6.062887 3.303600 4.043610 33 H 3.269373 3.867784 7.411267 2.534702 2.078935 34 H 3.210735 2.281272 6.431235 3.349415 2.061084 35 H 4.398002 4.978182 6.912487 2.503121 5.188682 36 H 4.820730 3.969679 5.435466 3.111387 5.134281 37 H 3.894293 4.687471 7.065464 3.833001 5.915798 38 H 5.159933 4.537377 6.325633 0.973334 2.547137 39 H 6.416824 4.489070 4.495154 2.346784 3.914049 40 H 6.947194 2.580557 2.607744 5.832022 4.984554 41 H 8.322579 5.190490 2.589624 4.773563 5.428823 42 H 5.671208 2.960623 5.834339 4.872487 2.128852 43 H 2.452291 6.810859 11.084369 6.082135 6.623210 44 H 7.964851 5.991958 6.594722 4.684519 3.127058 45 H 4.426997 8.700967 12.637315 6.990444 8.065888 46 H 4.901567 7.423943 10.095338 3.916393 6.101868 47 H 6.777901 10.863570 14.498218 8.467951 9.789818 48 H 7.115634 9.891132 12.362432 6.194893 8.268427 6 7 8 9 10 6 N 0.000000 7 N 5.220895 0.000000 8 N 7.043655 2.254157 0.000000 9 N 7.613730 10.943456 13.032042 0.000000 10 C 3.210536 2.970091 4.411963 10.367607 0.000000 11 C 2.487357 4.469377 5.834284 10.043994 1.555731 12 C 3.582974 2.427032 3.601478 10.444197 1.547703 13 C 4.646530 3.294971 4.151362 11.792918 1.531801 14 C 2.991077 5.401551 6.896682 10.058753 2.546190 15 C 1.295711 4.945137 6.473437 8.868188 2.533946 16 C 5.512701 4.080703 4.239734 12.905513 2.561904 17 C 5.450260 3.624127 4.530751 12.157976 2.550868 18 C 1.380455 6.093210 7.844572 6.862832 4.402639 19 C 6.838513 4.971871 4.700313 14.196614 3.854796 20 C 6.787457 4.592779 4.965778 13.509284 3.841990 21 C 6.094249 2.198818 1.322156 12.499094 3.526266 22 C 2.315410 6.489809 7.940660 7.763174 4.758771 23 C 7.360756 5.160409 5.024594 14.443868 4.321109 24 C 2.459833 6.866174 8.780023 5.387955 5.522791 25 C 6.527903 1.322082 1.355335 12.094660 4.072619 26 C 3.739117 8.065402 9.891643 4.831457 6.812331 27 C 2.840011 6.684766 8.780594 4.833188 5.581450 28 C 4.876917 8.954975 10.870022 3.508823 7.916752 29 C 4.224291 7.730001 9.866340 3.509617 6.881862 30 C 5.069790 8.804334 10.857820 2.596056 7.946016 31 C 6.473931 9.962501 12.041616 1.157893 9.275811 32 H 3.328404 4.935027 5.914115 10.940014 2.141108 33 H 3.024462 2.720024 4.205411 9.469928 2.158785 34 H 3.985763 3.302160 3.914782 11.049482 2.200495 35 H 2.746879 5.333691 7.092923 9.263823 2.808512 36 H 4.030403 5.489103 6.788558 11.018650 2.767405 37 H 3.216359 6.408294 7.849510 10.085576 3.494129 38 H 3.794355 2.055953 4.154718 9.728665 1.936568 39 H 5.212322 3.583043 4.914536 11.444222 2.723089 40 H 7.581288 5.774288 5.179900 15.046592 4.715562 41 H 7.524457 5.209100 5.612669 13.910406 4.717616 42 H 6.392545 3.226186 2.154345 13.054610 3.916125 43 H 3.358067 7.319913 8.667163 7.726617 5.769265 44 H 7.262479 2.101851 2.150449 12.344391 4.910922 45 H 4.091890 8.459743 10.127775 5.636046 7.099015 46 H 2.466198 5.917357 8.075896 5.653354 4.795772 47 H 5.842184 9.913274 11.765999 3.487301 8.898960 48 H 4.859709 7.875930 10.075697 3.488179 7.215220 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063047 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415780 5.878292 4.268986 2.216208 19 C 4.441822 4.372820 2.449471 4.862568 5.827116 20 C 4.720430 4.817822 2.436607 4.643327 6.143074 21 C 4.797905 2.528390 3.431255 6.004042 5.390097 22 C 3.914207 4.499505 6.159341 4.777179 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510991 24 C 4.938538 5.560563 7.016720 5.310072 3.584610 25 C 5.598200 3.473046 4.010945 6.515239 6.178486 26 C 6.158523 6.707875 8.314621 6.567128 4.720260 27 C 5.221230 5.807930 7.019536 5.360278 4.125121 28 C 7.352763 7.845314 9.418978 7.640365 5.970894 29 C 6.584391 7.088734 8.293279 6.626787 5.510807 30 C 7.534779 8.010568 9.409041 7.665445 6.300202 31 C 8.918641 9.347920 10.717412 8.977300 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185357 2.639268 34 H 2.721107 1.089949 2.898238 4.204140 3.026223 35 H 2.159321 4.167301 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697370 4.011802 1.092037 2.723312 38 H 3.226649 2.447237 2.689632 3.762391 3.748964 39 H 3.730041 3.917957 2.132777 3.569881 4.906352 40 H 5.160960 5.044288 3.425997 5.656403 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997639 42 H 4.941332 2.861446 3.751017 6.231369 5.523394 43 H 4.949238 5.357350 7.155711 5.826234 3.494563 44 H 6.457933 4.456085 4.798408 7.242266 7.037083 45 H 6.334333 6.881227 8.582117 6.861767 4.839731 46 H 4.574550 5.196198 6.166650 4.617059 3.723191 47 H 8.290894 8.755061 10.407608 8.609701 6.866763 48 H 7.055563 7.524406 8.543944 6.966976 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767228 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398757 4.189259 6.859914 4.127164 4.809254 22 C 6.646949 7.245638 1.368274 8.002129 8.518933 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254290 9.116458 25 C 4.531117 4.159358 7.377923 5.128850 4.792036 26 C 9.121712 9.106147 2.508298 10.483582 10.473146 27 C 8.092844 7.513896 2.483595 9.390194 8.886960 28 C 10.316845 10.099788 3.779016 11.670376 11.478461 29 C 9.415918 8.685051 3.763031 10.695062 10.045673 30 C 10.448304 9.911563 4.266800 11.766143 11.284962 31 C 11.802145 11.137165 5.704946 13.104663 12.499389 32 H 2.764989 3.840236 4.315443 3.983076 4.804384 33 H 4.122717 4.471345 3.648947 5.449179 5.723127 34 H 2.942548 4.211787 4.667380 4.231142 5.211951 35 H 4.560608 3.778951 4.066316 5.578483 4.940557 36 H 3.393693 2.953434 5.334120 4.168960 3.801348 37 H 4.581384 4.586179 4.292228 5.538643 5.538120 38 H 3.964815 2.858733 4.913366 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.331007 4.695795 7.083376 3.994138 5.207188 43 H 7.561849 8.280492 2.213115 8.908306 9.542031 44 H 5.405545 4.679190 8.120141 5.875548 5.195346 45 H 9.245984 9.498318 2.735570 10.610788 10.839816 46 H 7.322619 6.547564 2.671348 8.575358 7.909949 47 H 11.253712 11.133739 4.655852 12.616016 12.510982 48 H 9.754729 8.768525 4.633225 10.978475 10.094625 21 22 23 24 25 21 C 0.000000 22 C 6.828740 0.000000 23 C 4.758428 8.822298 0.000000 24 C 7.921346 2.537254 9.766832 0.000000 25 C 2.090488 7.697023 5.220364 8.152742 0.000000 26 C 9.006263 3.024563 11.070628 1.401107 9.319129 27 C 8.082704 3.766197 9.711544 1.400661 7.965241 28 C 10.080029 4.406228 12.172972 2.421726 10.190229 29 C 9.261635 4.947834 10.946259 2.421504 8.964169 30 C 10.194776 5.204322 12.116351 2.791899 10.028382 31 C 11.455875 6.618331 13.393470 4.230062 11.145646 32 H 4.771203 4.231647 4.833511 5.696985 5.925312 33 H 3.247140 3.812082 6.102912 4.677491 3.887983 34 H 2.643766 4.432740 5.190447 5.956543 4.134245 35 H 6.320119 4.865799 5.704529 4.856658 6.508992 36 H 5.987239 5.799078 4.309324 6.372101 6.460076 37 H 6.876433 4.680717 5.933326 5.332227 7.535412 38 H 3.771803 5.619500 5.062885 5.615332 3.253216 39 H 4.685595 7.216237 3.372961 7.353923 4.246647 40 H 4.577383 8.517830 2.162733 9.982243 5.825376 41 H 5.647617 9.387429 2.141042 9.782373 5.308956 42 H 1.081177 6.850721 4.882541 8.259319 3.151402 43 H 7.547564 1.079854 9.792205 2.941931 8.482226 44 H 3.134655 8.547858 5.754048 8.766376 1.080431 45 H 9.153965 2.729463 11.315844 2.161584 9.688970 46 H 7.435654 4.028630 8.799727 2.146040 7.201864 47 H 10.955874 5.071108 13.168124 3.406357 11.128243 48 H 9.589067 5.889956 11.098079 3.406361 9.065802 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791235 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075898 7.528620 8.390661 33 H 5.780706 4.950283 6.877407 6.193714 7.054126 34 H 6.988982 6.420795 8.219737 7.741339 8.550410 35 H 6.176557 4.654187 7.116002 5.837036 6.969782 36 H 7.648322 6.342958 8.704446 7.577589 8.672886 37 H 6.462790 5.534565 7.555840 6.774982 7.691142 38 H 6.955082 5.254530 7.815441 6.342940 7.548526 39 H 8.744784 6.943558 9.630491 8.022767 9.309266 40 H 11.153283 10.224979 12.388478 11.556673 12.572586 41 H 11.163471 9.422885 12.095298 10.502749 11.794534 42 H 9.274421 8.582631 10.428135 9.816515 10.673593 43 H 2.918415 4.303614 4.249159 5.302190 5.278464 44 H 9.939304 8.434813 10.709403 9.324438 10.427450 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379092 3.333622 0.000000 34 H 9.928678 2.566053 1.782873 0.000000 35 H 8.218366 3.061711 4.259113 4.695702 0.000000 36 H 9.956968 2.504803 4.744239 4.525662 1.777798 37 H 9.003746 2.489249 4.906691 4.832541 1.774855 38 H 8.728115 4.038494 2.561580 3.504908 3.445335 39 H 10.466156 4.293027 4.513017 4.671303 3.443484 40 H 13.937594 4.519609 6.127585 4.697424 6.465879 41 H 12.944991 5.777841 6.578204 6.219788 5.491009 42 H 11.981573 4.679423 3.638696 2.536017 6.706071 43 H 6.620855 5.168318 4.627719 5.194614 5.928364 44 H 11.456314 6.865328 4.777288 5.185969 7.123370 45 H 4.587777 6.827827 5.989861 6.995727 6.632345 46 H 4.602265 5.587079 4.443329 5.919010 3.813180 47 H 2.673263 8.952483 7.774419 9.061429 8.130941 48 H 2.673062 8.064303 6.677430 8.280409 6.065664 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.798000 0.000000 39 H 3.080955 4.623817 2.397950 0.000000 40 H 4.991602 6.210274 5.991033 4.955543 0.000000 41 H 4.454865 6.225477 4.733093 2.503269 4.296828 42 H 6.209570 6.993063 4.582496 5.349229 4.207085 43 H 6.843925 5.658406 6.597537 8.271189 9.357600 44 H 7.145825 8.296366 3.770862 4.608805 6.600541 45 H 7.949326 6.662444 7.477690 9.249060 11.192620 46 H 5.524774 4.943691 4.330776 5.920597 9.461813 47 H 9.685532 8.461799 8.850741 10.690528 13.297018 48 H 7.831957 7.198460 6.433485 8.000948 11.896709 41 42 43 44 45 41 H 0.000000 42 H 6.131480 0.000000 43 H 10.429480 7.500916 0.000000 44 H 5.513197 4.167609 9.336340 0.000000 45 H 11.601482 9.300078 2.270614 10.388440 0.000000 46 H 8.400357 8.003040 4.771632 7.640079 4.294486 47 H 13.148717 11.257200 4.706574 11.657777 2.462448 48 H 10.447339 10.234816 6.321889 9.311244 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985082758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3348 2824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2270 2109. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000464 -0.000003124 -0.000001872 2 9 0.000000248 -0.000002408 -0.000000522 3 9 -0.000000123 0.000001238 -0.000000130 4 8 -0.000000217 0.000001366 0.000000635 5 7 0.000000118 -0.000001169 0.000002793 6 7 0.000000169 -0.000000174 -0.000001392 7 7 -0.000000160 0.000000191 0.000003735 8 7 -0.000000186 -0.000001157 0.000004790 9 7 -0.000000243 0.000002769 -0.000000141 10 6 0.000000001 -0.000000048 0.000000170 11 6 0.000000130 -0.000000496 -0.000001681 12 6 0.000000070 -0.000001319 0.000001337 13 6 -0.000000053 0.000000409 -0.000000035 14 6 0.000000048 0.000001019 -0.000002812 15 6 0.000000230 -0.000001079 -0.000001563 16 6 0.000000048 -0.000000924 -0.000000199 17 6 -0.000000241 0.000001935 0.000000284 18 6 0.000000119 -0.000001139 -0.000001426 19 6 0.000000164 -0.000000623 -0.000000308 20 6 -0.000000292 0.000002250 0.000000272 21 6 -0.000000030 -0.000002018 0.000003467 22 6 0.000000476 -0.000002789 -0.000001611 23 6 -0.000000089 0.000000982 -0.000000119 24 6 0.000000065 -0.000000267 -0.000001163 25 6 -0.000000477 0.000000084 0.000005049 26 6 0.000000225 -0.000001126 -0.000001381 27 6 -0.000000145 0.000001281 -0.000000583 28 6 0.000000147 -0.000000375 -0.000001071 29 6 -0.000000262 0.000002129 -0.000000330 30 6 -0.000000072 0.000001283 -0.000000603 31 6 -0.000000280 0.000002060 -0.000000301 32 1 0.000000306 -0.000001401 -0.000002136 33 1 0.000000011 -0.000001379 0.000001538 34 1 0.000000245 -0.000002597 0.000000838 35 1 -0.000000054 0.000002019 -0.000002412 36 1 0.000000039 0.000001488 -0.000002845 37 1 0.000000189 0.000000686 -0.000004045 38 1 -0.000000276 0.000001582 0.000001754 39 1 -0.000000345 0.000002865 0.000000520 40 1 0.000000214 -0.000001618 -0.000000564 41 1 -0.000000415 0.000003454 0.000000423 42 1 0.000000138 -0.000003138 0.000003053 43 1 0.000000506 -0.000003722 -0.000001715 44 1 -0.000000467 0.000001013 0.000005859 45 1 0.000000400 -0.000002360 -0.000001893 46 1 -0.000000173 0.000001960 -0.000000365 47 1 0.000000207 -0.000000983 -0.000001385 48 1 -0.000000375 0.000003374 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001605 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 0.000000046 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 DE= -2.23D-11 DEPred=-5.31D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00116 0.00258 0.00357 0.00504 0.00566 Eigenvalues --- 0.00920 0.00979 0.01285 0.01498 0.01517 Eigenvalues --- 0.01632 0.01847 0.01959 0.02092 0.02111 Eigenvalues --- 0.02147 0.02156 0.02186 0.02190 0.02197 Eigenvalues --- 0.02202 0.02209 0.02220 0.02238 0.02254 Eigenvalues --- 0.02273 0.02280 0.02293 0.02348 0.02490 Eigenvalues --- 0.02512 0.02767 0.02796 0.02866 0.04088 Eigenvalues --- 0.04886 0.05166 0.05349 0.05642 0.05643 Eigenvalues --- 0.05729 0.05791 0.06374 0.06692 0.07102 Eigenvalues --- 0.07870 0.08328 0.08393 0.09263 0.12586 Eigenvalues --- 0.14540 0.14814 0.15824 0.15940 0.15979 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16067 0.16148 0.16276 0.17250 Eigenvalues --- 0.17700 0.19957 0.20408 0.21584 0.22028 Eigenvalues --- 0.22506 0.22765 0.23421 0.23973 0.24105 Eigenvalues --- 0.24392 0.24431 0.24903 0.24999 0.25203 Eigenvalues --- 0.25433 0.25854 0.26066 0.26896 0.27840 Eigenvalues --- 0.28281 0.29444 0.30010 0.30740 0.31708 Eigenvalues --- 0.32871 0.33262 0.33968 0.34370 0.34546 Eigenvalues --- 0.34571 0.34623 0.34718 0.35040 0.35193 Eigenvalues --- 0.35474 0.35479 0.35519 0.35592 0.35632 Eigenvalues --- 0.35714 0.35792 0.35950 0.36103 0.36285 Eigenvalues --- 0.37178 0.39955 0.40691 0.42220 0.42546 Eigenvalues --- 0.43052 0.43462 0.44535 0.46053 0.46345 Eigenvalues --- 0.46752 0.46919 0.47369 0.47530 0.47704 Eigenvalues --- 0.48188 0.48880 0.50285 0.50760 0.52511 Eigenvalues --- 0.53173 0.53318 0.54789 0.56911 0.60798 Eigenvalues --- 0.63860 0.66548 1.29518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.71824203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79721 0.20279 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 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 -0.00000 0.00000 -0.00000 2.20436 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 0.00000 2.13394 A63 2.11859 0.00000 -0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 0.00000 2.07742 A72 2.10516 0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12620 0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05556 -0.00000 -0.00000 0.00000 0.00000 1.05556 D12 3.12571 0.00000 -0.00000 0.00000 0.00000 3.12571 D13 1.96475 -0.00000 -0.00000 0.00001 0.00000 1.96475 D14 -2.24208 -0.00000 -0.00001 0.00001 0.00000 -2.24208 D15 -0.17193 -0.00000 -0.00000 0.00001 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 0.00000 -3.01886 D19 0.12921 0.00000 0.00000 -0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 -0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 0.00000 0.00000 1.23034 D32 -3.00302 0.00000 0.00000 0.00000 0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 -0.00000 -0.00000 0.00000 0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 -0.00000 -0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 -0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 -0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 -0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 -0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 0.00000 1.86219 D64 -1.28076 0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 -0.00000 0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 0.00000 0.00000 -0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D89 -2.95474 0.00000 0.00000 0.00000 0.00001 -2.95473 D90 0.18701 0.00000 0.00000 0.00000 0.00001 0.18701 D91 0.19559 0.00000 0.00001 0.00000 0.00001 0.19560 D92 -2.94585 0.00000 0.00000 0.00000 0.00001 -2.94584 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11965 D105 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 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=-2.519837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752665 -1.558265 2.612190 2 9 0 -3.552797 -0.913477 1.744692 3 9 0 -6.942274 -0.983776 -1.480280 4 8 0 -0.784728 0.299800 -1.228686 5 7 0 -2.195085 2.003852 0.780041 6 7 0 1.567062 -1.040568 0.239576 7 7 0 -1.987678 2.740474 -0.330787 8 7 0 -3.818706 3.468485 0.763999 9 7 0 8.690409 0.793387 -1.725980 10 6 0 -1.505636 -0.182739 -0.121262 11 6 0 -0.868712 -1.542329 0.286345 12 6 0 -1.380652 0.832184 1.040503 13 6 0 -2.976781 -0.398525 -0.489474 14 6 0 -0.781413 -2.492653 -0.910490 15 6 0 0.496269 -1.355255 0.897789 16 6 0 -3.934131 -0.758531 0.456865 17 6 0 -3.422976 -0.244139 -1.802620 18 6 0 2.665674 -0.935739 1.068864 19 6 0 -5.270530 -0.961037 0.160298 20 6 0 -4.755764 -0.438706 -2.154003 21 6 0 -3.296028 2.440592 1.410790 22 6 0 2.411261 -1.178435 2.391190 23 6 0 -5.654891 -0.793803 -1.161579 24 6 0 3.970061 -0.574374 0.482549 25 6 0 -2.984947 3.607713 -0.295433 26 6 0 5.154752 -0.667874 1.224753 27 6 0 4.028582 -0.127892 -0.843755 28 6 0 6.371126 -0.314961 0.662395 29 6 0 5.240765 0.226007 -1.417026 30 6 0 6.415557 0.134383 -0.662839 31 6 0 7.675689 0.499453 -1.251995 32 1 0 -1.522903 -1.974274 1.051106 33 1 0 -0.335062 1.139779 1.120132 34 1 0 -1.708662 0.407010 1.988988 35 1 0 -0.118682 -2.072783 -1.667815 36 1 0 -1.769874 -2.649075 -1.348411 37 1 0 -0.384393 -3.458550 -0.591173 38 1 0 -1.020720 1.236767 -1.346071 39 1 0 -2.697591 0.027150 -2.560606 40 1 0 -5.980164 -1.235954 0.930338 41 1 0 -5.099537 -0.319842 -3.174289 42 1 0 -3.663222 1.988294 2.321581 43 1 0 3.089876 -1.147478 3.230599 44 1 0 -3.107217 4.364432 -1.056851 45 1 0 5.132890 -1.030707 2.246645 46 1 0 3.110561 -0.060635 -1.415561 47 1 0 7.286365 -0.390416 1.238566 48 1 0 5.283793 0.573841 -2.443029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439066 0.000000 3 F 8.734440 4.679096 0.000000 4 O 4.535231 4.239720 6.294938 0.000000 5 N 4.973397 3.359277 6.047378 2.987957 0.000000 6 N 2.561357 5.338022 8.681585 3.079496 4.869738 7 N 5.886404 4.484258 6.303919 2.865344 1.348914 8 N 7.041410 4.498228 5.883544 4.818338 2.186676 9 N 9.346538 12.839589 15.735293 9.501007 11.235628 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118740 6.349890 2.386590 3.818167 12 C 3.568682 2.874270 6.370533 2.405780 1.450499 13 C 4.987393 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150223 6.368483 2.810526 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305909 16 C 5.220254 1.352006 3.584996 3.725572 3.280165 17 C 6.217190 3.612242 3.610599 2.754201 3.637488 18 C 2.535547 6.255127 9.940478 4.325571 5.687846 19 C 6.530493 2.337343 2.342379 4.862243 4.316597 20 C 7.369722 4.107598 2.351984 4.143758 4.596932 21 C 5.816024 3.380414 5.777516 4.225690 1.341887 22 C 1.715825 6.004844 10.124959 5.050053 5.825906 23 C 7.475461 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635535 11.095015 5.128404 6.689154 25 C 7.007949 4.992567 6.176251 4.080957 2.086359 26 C 4.700654 8.726515 12.399799 6.498705 7.833006 27 C 4.972037 8.049504 11.022585 4.847581 6.776067 28 C 6.075740 10.000692 13.501296 7.427003 8.875287 29 C 6.289774 9.413906 12.243121 6.028888 7.954854 30 C 6.757161 10.308361 13.429450 7.224378 8.928604 31 C 8.191117 11.707066 14.694792 8.462804 10.189434 32 H 2.790745 2.393077 6.062885 3.303600 4.043611 33 H 3.269377 3.867784 7.411267 2.534701 2.078935 34 H 3.210734 2.281272 6.431237 3.349415 2.061084 35 H 4.398002 4.978186 6.912489 2.503119 5.188680 36 H 4.820730 3.969686 5.435470 3.111385 5.134282 37 H 3.894293 4.687477 7.065466 3.833000 5.915798 38 H 5.159935 4.537376 6.325632 0.973334 2.547137 39 H 6.416824 4.489070 4.495154 2.346784 3.914051 40 H 6.947193 2.580557 2.607744 5.832022 4.984551 41 H 8.322578 5.190490 2.589624 4.773563 5.428824 42 H 5.671207 2.960620 5.834341 4.872487 2.128852 43 H 2.452291 6.810858 11.084368 6.082138 6.623211 44 H 7.964853 5.991953 6.594716 4.684518 3.127058 45 H 4.426998 8.700969 12.637316 6.990449 8.065897 46 H 4.901566 7.423940 10.095339 3.916390 6.101857 47 H 6.777902 10.863571 14.498219 8.467955 9.789824 48 H 7.115633 9.891130 12.362434 6.194891 8.268418 6 7 8 9 10 6 N 0.000000 7 N 5.220897 0.000000 8 N 7.043655 2.254157 0.000000 9 N 7.613730 10.943457 13.032041 0.000000 10 C 3.210537 2.970090 4.411963 10.367607 0.000000 11 C 2.487357 4.469377 5.834284 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444194 1.547703 13 C 4.646530 3.294969 4.151361 11.792919 1.531801 14 C 2.991076 5.401550 6.896682 10.058752 2.546190 15 C 1.295712 4.945138 6.473437 8.868187 2.533947 16 C 5.512701 4.080699 4.239731 12.905513 2.561904 17 C 5.450261 3.624125 4.530752 12.157978 2.550868 18 C 1.380455 6.093213 7.844572 6.862832 4.402639 19 C 6.838514 4.971867 4.700310 14.196615 3.854796 20 C 6.787458 4.592777 4.965778 13.509286 3.841990 21 C 6.094248 2.198818 1.322156 12.499091 3.526266 22 C 2.315410 6.489813 7.940662 7.763174 4.758772 23 C 7.360756 5.160405 5.024592 14.443869 4.321109 24 C 2.459833 6.866177 8.780024 5.387955 5.522791 25 C 6.527904 1.322082 1.355335 12.094661 4.072618 26 C 3.739117 8.065410 9.891648 4.831457 6.812332 27 C 2.840011 6.684762 8.780588 4.833188 5.581449 28 C 4.876917 8.954982 10.870026 3.508823 7.916754 29 C 4.224292 7.729996 9.866334 3.509617 6.881861 30 C 5.069790 8.804335 10.857819 2.596056 7.946016 31 C 6.473930 9.962502 12.041616 1.157893 9.275811 32 H 3.328404 4.935027 5.914116 10.940014 2.141108 33 H 3.024461 2.720024 4.205411 9.469924 2.158785 34 H 3.985761 3.302160 3.914782 11.049477 2.200495 35 H 2.746878 5.333688 7.092922 9.263822 2.808511 36 H 4.030402 5.489101 6.788559 11.018649 2.767406 37 H 3.216357 6.408292 7.849510 10.085573 3.494129 38 H 3.794357 2.055952 4.154718 9.728666 1.936568 39 H 5.212322 3.583043 4.914538 11.444224 2.723089 40 H 7.581289 5.774284 5.179895 15.046592 4.715562 41 H 7.524458 5.209098 5.612670 13.910409 4.717616 42 H 6.392543 3.226186 2.154345 13.054606 3.916125 43 H 3.358067 7.319918 8.667164 7.726617 5.769265 44 H 7.262480 2.101851 2.150449 12.344394 4.910921 45 H 4.091889 8.459754 10.127785 5.636046 7.099018 46 H 2.466199 5.917346 8.075885 5.653354 4.795769 47 H 5.842183 9.913284 11.766007 3.487301 8.898963 48 H 4.859710 7.875922 10.075688 3.488178 7.215217 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063049 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849216 4.492097 17 C 3.545890 3.662363 1.395449 3.581838 4.887461 18 C 3.670446 4.415780 5.878292 4.268985 2.216207 19 C 4.441823 4.372820 2.449471 4.862572 5.827116 20 C 4.720429 4.817822 2.436607 4.643327 6.143074 21 C 4.797905 2.528390 3.431255 6.004043 5.390097 22 C 3.914207 4.499506 6.159342 4.777178 2.434893 23 C 5.056114 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560562 7.016721 5.310071 3.584610 25 C 5.598200 3.473046 4.010943 6.515237 6.178487 26 C 6.158522 6.707878 8.314623 6.567125 4.720260 27 C 5.221230 5.807924 7.019535 5.360280 4.125121 28 C 7.352762 7.845316 9.418979 7.640362 5.970893 29 C 6.584391 7.088728 8.293279 6.626788 5.510808 30 C 7.534779 8.010566 9.409042 7.665444 6.300202 31 C 8.918641 9.347918 10.717413 8.977299 7.720465 32 H 1.095172 2.810081 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898239 4.204141 3.026221 35 H 2.159321 4.167299 3.515730 1.090433 2.734106 36 H 2.170117 4.239996 2.694323 1.092382 3.443079 37 H 2.162523 4.697371 4.011804 1.092037 2.723311 38 H 3.226649 2.447237 2.689631 3.762389 3.748966 39 H 3.730039 3.917958 2.132777 3.569878 4.906352 40 H 5.160962 5.044288 3.425997 5.656407 6.477614 41 H 5.600923 5.737747 3.423524 5.337798 6.997639 42 H 4.941332 2.861446 3.751018 6.231371 5.523393 43 H 4.949238 5.357351 7.155711 5.826233 3.494563 44 H 6.457933 4.456085 4.798405 7.242264 7.037084 45 H 6.334332 6.881233 8.582119 6.861761 4.839730 46 H 4.574551 5.196188 6.166648 4.617063 3.723191 47 H 8.290893 8.755065 10.407610 8.609697 6.866763 48 H 7.055564 7.524398 8.543943 6.966979 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398755 4.189260 6.859913 4.127162 4.809255 22 C 6.646949 7.245639 1.368274 8.002129 8.518934 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254290 9.116460 25 C 4.531113 4.159356 7.377925 5.128845 4.792033 26 C 9.121713 9.106149 2.508298 10.483583 10.473148 27 C 8.092843 7.513897 2.483595 9.390194 8.886962 28 C 10.316846 10.099790 3.779016 11.670377 11.478463 29 C 9.415917 8.685052 3.763031 10.695062 10.045675 30 C 10.448304 9.911564 4.266800 11.766143 11.284964 31 C 11.802145 11.137167 5.704946 13.104663 12.499391 32 H 2.764990 3.840234 4.315443 3.983076 4.804382 33 H 4.122717 4.471345 3.648948 5.449179 5.723127 34 H 2.942549 4.211789 4.667378 4.231143 5.211952 35 H 4.560611 3.778951 4.066315 5.578487 4.940558 36 H 3.393698 2.953434 5.334119 4.168965 3.801348 37 H 4.581388 4.586178 4.292226 5.538647 5.538121 38 H 3.964814 2.858733 4.913369 5.016012 4.172591 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331006 4.695797 7.083374 3.994138 5.207190 43 H 7.561848 8.280493 2.213115 8.908305 9.542032 44 H 5.405540 4.679188 8.120144 5.875541 5.195342 45 H 9.245985 9.498320 2.735570 10.610789 10.839817 46 H 7.322617 6.547565 2.671348 8.575357 7.909950 47 H 11.253714 11.133741 4.655852 12.616017 12.510984 48 H 9.754728 8.768526 4.633225 10.978474 10.094627 21 22 23 24 25 21 C 0.000000 22 C 6.828740 0.000000 23 C 4.758427 8.822297 0.000000 24 C 7.921345 2.537254 9.766832 0.000000 25 C 2.090488 7.697027 5.220360 8.152745 0.000000 26 C 9.006267 3.024564 11.070629 1.401107 9.319137 27 C 8.082697 3.766196 9.711545 1.400661 7.965236 28 C 10.080032 4.406229 12.172973 2.421726 10.190236 29 C 9.261629 4.947834 10.946260 2.421504 8.964165 30 C 10.194774 5.204322 12.116352 2.791899 10.028384 31 C 11.455873 6.618331 13.393471 4.230062 11.145648 32 H 4.771204 4.231647 4.833509 5.696985 5.925311 33 H 3.247140 3.812085 6.102912 4.677490 3.887983 34 H 2.643766 4.432738 5.190448 5.956540 4.134245 35 H 6.320118 4.865798 5.704531 4.856657 6.508989 36 H 5.987241 5.799077 4.309327 6.372100 6.460075 37 H 6.876434 4.680715 5.933329 5.332225 7.535410 38 H 3.771803 5.619503 5.062884 5.615334 3.253216 39 H 4.685597 7.216238 3.372961 7.353925 4.246648 40 H 4.577380 8.517829 2.162733 9.982243 5.825370 41 H 5.647619 9.387430 2.141042 9.782375 5.308954 42 H 1.081177 6.850720 4.882542 8.259317 3.151401 43 H 7.547564 1.079854 9.792205 2.941930 8.482230 44 H 3.134655 8.547863 5.754042 8.766380 1.080431 45 H 9.153973 2.729464 11.315845 2.161584 9.688982 46 H 7.435643 4.028629 8.799728 2.146040 7.201853 47 H 10.955880 5.071109 13.168125 3.406358 11.128254 48 H 9.589057 5.889956 11.098080 3.406361 9.065794 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075898 7.528621 8.390661 33 H 5.780710 4.950276 6.877409 6.193707 7.054124 34 H 6.988982 6.420788 8.219737 7.741333 8.550406 35 H 6.176554 4.654189 7.115999 5.837038 6.969781 36 H 7.648318 6.342960 8.704443 7.577590 8.672885 37 H 6.462784 5.534567 7.555834 6.774983 7.691139 38 H 6.955088 5.254528 7.815446 6.342939 7.548528 39 H 8.744786 6.943559 9.630494 8.022769 9.309268 40 H 11.153283 10.224979 12.388478 11.556673 12.572586 41 H 11.163473 9.422887 12.095300 10.502751 11.794536 42 H 9.274423 8.582624 10.428136 9.816507 10.673590 43 H 2.918416 4.303613 4.249160 5.302189 5.278464 44 H 9.939313 8.434809 10.709412 9.324435 10.427453 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379089 3.333625 0.000000 34 H 9.928674 2.566055 1.782873 0.000000 35 H 8.218365 3.061711 4.259110 4.695702 0.000000 36 H 9.956967 2.504803 4.744239 4.525664 1.777798 37 H 9.003743 2.489249 4.906691 4.832542 1.774855 38 H 8.728116 4.038494 2.561580 3.504908 3.445332 39 H 10.466158 4.293024 4.513017 4.671304 3.443481 40 H 13.937594 4.519609 6.127585 4.697425 6.465883 41 H 12.944994 5.777839 6.578204 6.219790 5.491009 42 H 11.981569 4.679424 3.638695 2.536017 6.706071 43 H 6.620854 5.168318 4.627722 5.194612 5.928364 44 H 11.456317 6.865327 4.777288 5.185969 7.123366 45 H 4.587777 6.827826 5.989869 6.995730 6.632340 46 H 4.602265 5.587080 4.443316 5.919000 3.813186 47 H 2.673263 8.952483 7.774424 9.061430 8.130937 48 H 2.673062 8.064303 6.677420 8.280400 6.065667 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957399 4.797998 0.000000 39 H 3.080950 4.623814 2.397951 0.000000 40 H 4.991608 6.210279 5.991032 4.955543 0.000000 41 H 4.454864 6.225477 4.733092 2.503269 4.296828 42 H 6.209573 6.993065 4.582496 5.349232 4.207084 43 H 6.843925 5.658404 6.597540 8.271190 9.357599 44 H 7.145822 8.296364 3.770862 4.608805 6.600535 45 H 7.949321 6.662435 7.477697 9.249062 11.192620 46 H 5.524779 4.943698 4.330770 5.920597 9.461813 47 H 9.685528 8.461792 8.850747 10.690530 13.297019 48 H 7.831960 7.198464 6.433481 8.000949 11.896709 41 42 43 44 45 41 H 0.000000 42 H 6.131483 0.000000 43 H 10.429481 7.500914 0.000000 44 H 5.513194 4.167609 9.336345 0.000000 45 H 11.601483 9.300083 2.270618 10.388453 0.000000 46 H 8.400359 8.003029 4.771631 7.640069 4.294486 47 H 13.148720 11.257203 4.706576 11.657789 2.462448 48 H 10.447342 10.234806 6.321888 9.311236 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985612506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1618 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3531. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000443 -0.000003139 -0.000001885 2 9 0.000000318 -0.000002451 -0.000000514 3 9 -0.000000087 0.000001260 -0.000000126 4 8 -0.000000180 0.000001375 0.000000570 5 7 0.000000096 -0.000001293 0.000002834 6 7 0.000000202 -0.000000158 -0.000001339 7 7 -0.000000212 0.000000276 0.000003728 8 7 -0.000000107 -0.000001232 0.000004682 9 7 -0.000000263 0.000002745 -0.000000140 10 6 0.000000083 0.000000029 0.000000124 11 6 0.000000189 -0.000000439 -0.000001655 12 6 0.000000081 -0.000001379 0.000001297 13 6 0.000000041 0.000000355 0.000000081 14 6 0.000000068 0.000001018 -0.000002810 15 6 0.000000137 -0.000001109 -0.000001555 16 6 -0.000000026 -0.000000902 -0.000000156 17 6 -0.000000327 0.000001939 0.000000139 18 6 0.000000286 -0.000001106 -0.000001376 19 6 0.000000089 -0.000000621 -0.000000408 20 6 -0.000000330 0.000002227 0.000000279 21 6 -0.000000125 -0.000001886 0.000003473 22 6 0.000000430 -0.000002726 -0.000001760 23 6 -0.000000063 0.000000947 -0.000000064 24 6 0.000000057 -0.000000306 -0.000001162 25 6 -0.000000469 0.000000157 0.000005104 26 6 0.000000131 -0.000001083 -0.000001440 27 6 -0.000000112 0.000001255 -0.000000506 28 6 0.000000109 -0.000000331 -0.000001055 29 6 -0.000000299 0.000002058 -0.000000370 30 6 -0.000000069 0.000001286 -0.000000618 31 6 -0.000000234 0.000002095 -0.000000309 32 1 0.000000277 -0.000001418 -0.000002065 33 1 0.000000068 -0.000001428 0.000001548 34 1 0.000000221 -0.000002593 0.000000863 35 1 -0.000000070 0.000002003 -0.000002398 36 1 -0.000000005 0.000001484 -0.000002874 37 1 0.000000176 0.000000672 -0.000004041 38 1 -0.000000304 0.000001573 0.000001778 39 1 -0.000000328 0.000002915 0.000000518 40 1 0.000000239 -0.000001618 -0.000000578 41 1 -0.000000400 0.000003464 0.000000440 42 1 0.000000143 -0.000003181 0.000003088 43 1 0.000000517 -0.000003723 -0.000001706 44 1 -0.000000452 0.000001011 0.000005871 45 1 0.000000390 -0.000002329 -0.000001823 46 1 -0.000000157 0.000001915 -0.000000396 47 1 0.000000199 -0.000000939 -0.000001350 48 1 -0.000000366 0.000003330 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005871 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000063 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 4.96D-11 DEPred=-2.52D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00054 0.00274 0.00387 0.00528 0.00607 Eigenvalues --- 0.00915 0.00997 0.01320 0.01515 0.01581 Eigenvalues --- 0.01635 0.01847 0.01962 0.02092 0.02110 Eigenvalues --- 0.02147 0.02156 0.02187 0.02194 0.02199 Eigenvalues --- 0.02202 0.02209 0.02220 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02299 0.02352 0.02496 Eigenvalues --- 0.02519 0.02759 0.02812 0.02917 0.04087 Eigenvalues --- 0.04887 0.05186 0.05349 0.05644 0.05653 Eigenvalues --- 0.05731 0.05811 0.06516 0.06741 0.07209 Eigenvalues --- 0.07889 0.08334 0.08400 0.09265 0.12617 Eigenvalues --- 0.14566 0.15001 0.15931 0.15946 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16015 Eigenvalues --- 0.16024 0.16070 0.16151 0.16322 0.17265 Eigenvalues --- 0.17805 0.20133 0.20550 0.21582 0.22030 Eigenvalues --- 0.22508 0.22783 0.23439 0.24005 0.24114 Eigenvalues --- 0.24403 0.24504 0.24909 0.25001 0.25268 Eigenvalues --- 0.25433 0.25839 0.26064 0.26930 0.27853 Eigenvalues --- 0.28391 0.29449 0.30001 0.30807 0.31723 Eigenvalues --- 0.32976 0.33475 0.33990 0.34378 0.34560 Eigenvalues --- 0.34576 0.34631 0.34882 0.35044 0.35247 Eigenvalues --- 0.35474 0.35498 0.35534 0.35601 0.35638 Eigenvalues --- 0.35717 0.35795 0.35977 0.36124 0.36319 Eigenvalues --- 0.37254 0.40016 0.40787 0.42228 0.42577 Eigenvalues --- 0.43095 0.43463 0.44648 0.46086 0.46401 Eigenvalues --- 0.46758 0.46889 0.47385 0.47525 0.47713 Eigenvalues --- 0.48297 0.49242 0.50309 0.50967 0.52595 Eigenvalues --- 0.53259 0.53547 0.54851 0.56907 0.60870 Eigenvalues --- 0.64214 0.66948 1.29679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.72835869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19993 0.80007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 -0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 -0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 -0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 -0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 0.00000 -0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 -0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 0.00000 1.91902 A33 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 0.00000 -0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 -0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 -0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11028 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 -0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 -0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 -0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 0.00000 0.00000 -0.00000 -0.00000 0.00630 D2 -3.13651 0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 0.00000 0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 -0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00001 -0.00001 -1.02081 D11 1.05556 -0.00000 -0.00000 -0.00001 -0.00001 1.05555 D12 3.12571 -0.00000 -0.00000 -0.00001 -0.00001 3.12570 D13 1.96475 -0.00000 -0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 -0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 -0.00000 -0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 -0.00000 0.00001 0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 -0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00000 1.23033 D32 -3.00301 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 -0.00000 -0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 -0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18534 D51 -1.95412 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 -0.00000 0.00000 -0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 0.00000 -3.08619 D57 -1.05963 0.00000 0.00000 -0.00000 0.00000 -1.05963 D58 3.12277 0.00000 0.00000 -0.00000 0.00000 3.12277 D59 1.02958 0.00000 0.00000 -0.00000 0.00000 1.02958 D60 -3.12668 -0.00000 0.00000 -0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 -0.00000 0.00000 0.00000 1.86219 D64 -1.28076 -0.00000 0.00000 -0.00000 0.00000 -1.28076 D65 -2.25826 -0.00000 -0.00000 0.00000 0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 0.00000 0.88198 D67 -0.17274 -0.00000 -0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13249 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 -0.00000 -0.00000 0.00000 0.00000 0.00705 D89 -2.95473 -0.00000 -0.00001 0.00000 -0.00000 -2.95474 D90 0.18701 -0.00000 -0.00001 0.00000 -0.00000 0.18701 D91 0.19560 -0.00000 -0.00001 0.00000 -0.00000 0.19559 D92 -2.94584 -0.00000 -0.00001 0.00000 -0.00000 -2.94585 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00201 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=-8.281088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558262 2.612194 2 9 0 -3.552799 -0.913488 1.744690 3 9 0 -6.942270 -0.983777 -1.480289 4 8 0 -0.784726 0.299805 -1.228679 5 7 0 -2.195089 2.003853 0.780046 6 7 0 1.567062 -1.040565 0.239579 7 7 0 -1.987671 2.740480 -0.330777 8 7 0 -3.818717 3.468479 0.763988 9 7 0 8.690408 0.793378 -1.725991 10 6 0 -1.505636 -0.182736 -0.121256 11 6 0 -0.868712 -1.542326 0.286351 12 6 0 -1.380657 0.832185 1.040510 13 6 0 -2.976780 -0.398524 -0.489472 14 6 0 -0.781413 -2.492651 -0.910484 15 6 0 0.496271 -1.355252 0.897793 16 6 0 -3.934131 -0.758537 0.456863 17 6 0 -3.422973 -0.244132 -1.802619 18 6 0 2.665676 -0.935737 1.068865 19 6 0 -5.270529 -0.961044 0.160292 20 6 0 -4.755760 -0.438699 -2.154005 21 6 0 -3.296042 2.440586 1.410782 22 6 0 2.411265 -1.178433 2.391191 23 6 0 -5.654888 -0.793804 -1.161585 24 6 0 3.970062 -0.574373 0.482548 25 6 0 -2.984945 3.607715 -0.295432 26 6 0 5.154753 -0.667871 1.224751 27 6 0 4.028582 -0.127896 -0.843757 28 6 0 6.371128 -0.314960 0.662391 29 6 0 5.240765 0.226001 -1.417031 30 6 0 6.415557 0.134380 -0.662845 31 6 0 7.675689 0.499446 -1.252003 32 1 0 -1.522902 -1.974271 1.051113 33 1 0 -0.335068 1.139780 1.120145 34 1 0 -1.708672 0.407009 1.988993 35 1 0 -0.118683 -2.072781 -1.667810 36 1 0 -1.769875 -2.649073 -1.348405 37 1 0 -0.384393 -3.458547 -0.591167 38 1 0 -1.020716 1.236773 -1.346061 39 1 0 -2.697587 0.027162 -2.560602 40 1 0 -5.980164 -1.235966 0.930329 41 1 0 -5.099531 -0.319831 -3.174291 42 1 0 -3.663245 1.988283 2.321566 43 1 0 3.089881 -1.147478 3.230599 44 1 0 -3.107208 4.364437 -1.056848 45 1 0 5.132892 -1.030700 2.246645 46 1 0 3.110561 -0.060640 -1.415563 47 1 0 7.286367 -0.390413 1.238562 48 1 0 5.283792 0.573831 -2.443035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734445 4.679096 0.000000 4 O 4.535228 4.239721 6.294938 0.000000 5 N 4.973400 3.359285 6.047378 2.987956 0.000000 6 N 2.561357 5.338023 8.681584 3.079493 4.869740 7 N 5.886402 4.484270 6.303929 2.865345 1.348914 8 N 7.041417 4.498236 5.883533 4.818332 2.186676 9 N 9.346538 12.839593 15.735288 9.501005 11.235637 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118737 6.349890 2.386590 3.818167 12 C 3.568684 2.874273 6.370532 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150215 6.368480 2.810528 5.007486 15 C 1.745315 4.160211 7.818258 2.983630 4.305911 16 C 5.220258 1.352006 3.584996 3.725572 3.280169 17 C 6.217193 3.612242 3.610599 2.754201 3.637484 18 C 2.535547 6.255131 9.940479 4.325568 5.687850 19 C 6.530498 2.337343 2.342379 4.862244 4.316601 20 C 7.369726 4.107598 2.351984 4.143758 4.596929 21 C 5.816032 3.380419 5.777503 4.225684 1.341887 22 C 1.715825 6.004850 10.124963 5.050049 5.825911 23 C 7.475466 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635539 11.095014 5.128400 6.689159 25 C 7.007950 4.992578 6.176254 4.080954 2.086360 26 C 4.700654 8.726519 12.399799 6.498702 7.833011 27 C 4.972038 8.049507 11.022581 4.847579 6.776074 28 C 6.075740 10.000697 13.501295 7.426999 8.875292 29 C 6.289774 9.413909 12.243117 6.028886 7.954862 30 C 6.757161 10.308365 13.429447 7.224376 8.928611 31 C 8.191117 11.707071 14.694788 8.462802 10.189442 32 H 2.790745 2.393072 6.062889 3.303600 4.043611 33 H 3.269375 3.867785 7.411267 2.534703 2.078935 34 H 3.210743 2.281273 6.431233 3.349415 2.061084 35 H 4.398001 4.978179 6.912484 2.503121 5.188681 36 H 4.820729 3.969674 5.435465 3.111388 5.134281 37 H 3.894292 4.687467 7.065464 3.833001 5.915798 38 H 5.159931 4.537379 6.325636 0.973334 2.547134 39 H 6.416826 4.489070 4.495154 2.346784 3.914044 40 H 6.947199 2.580557 2.607744 5.832022 4.984556 41 H 8.322582 5.190490 2.589624 4.773563 5.428819 42 H 5.671220 2.960618 5.834317 4.872481 2.128852 43 H 2.452291 6.810865 11.084373 6.082135 6.623217 44 H 7.964853 5.991966 6.594725 4.684515 3.127058 45 H 4.426998 8.700973 12.637317 6.990445 8.065900 46 H 4.901567 7.423943 10.095335 3.916389 6.101865 47 H 6.777901 10.863576 14.498218 8.467951 9.789829 48 H 7.115634 9.891133 12.362428 6.194890 8.268426 6 7 8 9 10 6 N 0.000000 7 N 5.220894 0.000000 8 N 7.043656 2.254157 0.000000 9 N 7.613729 10.943455 13.032052 0.000000 10 C 3.210537 2.970093 4.411958 10.367608 0.000000 11 C 2.487357 4.469378 5.834281 10.043994 1.555731 12 C 3.582978 2.427032 3.601478 10.444204 1.547703 13 C 4.646530 3.294976 4.151353 11.792918 1.531801 14 C 2.991076 5.401553 6.896676 10.058750 2.546190 15 C 1.295712 4.945136 6.473438 8.868187 2.533947 16 C 5.512701 4.080710 4.239730 12.905513 2.561904 17 C 5.450259 3.624130 4.530736 12.157973 2.550869 18 C 1.380455 6.093210 7.844578 6.862832 4.402640 19 C 6.838514 4.971879 4.700306 14.196614 3.854796 20 C 6.787457 4.592783 4.965761 13.509280 3.841990 21 C 6.094252 2.198818 1.322156 12.499105 3.526261 22 C 2.315410 6.489810 7.940671 7.763174 4.758773 23 C 7.360756 5.160415 5.024581 14.443865 4.321109 24 C 2.459833 6.866174 8.780031 5.387955 5.522792 25 C 6.527902 1.322082 1.355335 12.094663 4.072618 26 C 3.739117 8.065405 9.891656 4.831458 6.812333 27 C 2.840011 6.684761 8.780595 4.833188 5.581450 28 C 4.876917 8.954977 10.870035 3.508824 7.916754 29 C 4.224291 7.729996 9.866343 3.509617 6.881862 30 C 5.069790 8.804333 10.857828 2.596056 7.946017 31 C 6.473930 9.962501 12.041625 1.157893 9.275812 32 H 3.328404 4.935029 5.914113 10.940013 2.141108 33 H 3.024466 2.720021 4.205413 9.469937 2.158786 34 H 3.985769 3.302160 3.914783 11.049491 2.200495 35 H 2.746878 5.333691 7.092916 9.263819 2.808511 36 H 4.030402 5.489106 6.788550 11.018646 2.767405 37 H 3.216358 6.408295 7.849504 10.085570 3.494129 38 H 3.794353 2.055952 4.154712 9.728663 1.936569 39 H 5.212321 3.583042 4.914519 11.444217 2.723089 40 H 7.581289 5.774297 5.179896 15.046593 4.715562 41 H 7.524456 5.209102 5.612649 13.910401 4.717616 42 H 6.392551 3.226186 2.154345 13.054627 3.916119 43 H 3.358067 7.319915 8.667176 7.726618 5.769267 44 H 7.262476 2.101851 2.150449 12.344390 4.910921 45 H 4.091889 8.459748 10.127793 5.636046 7.099018 46 H 2.466198 5.917348 8.075891 5.653354 4.795770 47 H 5.842183 9.913279 11.766016 3.487301 8.898963 48 H 4.859709 7.875924 10.075696 3.488178 7.215219 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063046 0.000000 15 C 1.507327 2.885846 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393442 3.849210 4.492098 17 C 3.545893 3.662361 1.395449 3.581840 4.887462 18 C 3.670446 4.415785 5.878293 4.268984 2.216208 19 C 4.441822 4.372820 2.449471 4.862566 5.827117 20 C 4.720432 4.817820 2.436607 4.643328 6.143075 21 C 4.797902 2.528390 3.431245 6.004037 5.390100 22 C 3.914207 4.499511 6.159344 4.777177 2.434893 23 C 5.056114 5.075639 2.789309 5.167194 6.510992 24 C 4.938538 5.560569 7.016721 5.310070 3.584610 25 C 5.598199 3.473046 4.010944 6.515236 6.178486 26 C 6.158522 6.707884 8.314623 6.567124 4.720260 27 C 5.221230 5.807933 7.019534 5.360277 4.125121 28 C 7.352762 7.845323 9.418979 7.640361 5.970893 29 C 6.584390 7.088737 8.293277 6.626786 5.510807 30 C 7.534778 8.010575 9.409041 7.665442 6.300202 31 C 8.918640 9.347927 10.717412 8.977297 7.720465 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185359 2.639270 34 H 2.721109 1.089949 2.898237 4.204141 3.026228 35 H 2.159321 4.167301 3.515727 1.090433 2.734106 36 H 2.170117 4.239995 2.694319 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723311 38 H 3.226648 2.447237 2.689634 3.762392 3.748962 39 H 3.730043 3.917955 2.132777 3.569884 4.906353 40 H 5.160960 5.044289 3.425997 5.656399 6.477615 41 H 5.600926 5.737745 3.423524 5.337801 6.997640 42 H 4.941327 2.861446 3.751003 6.231361 5.523398 43 H 4.949238 5.357356 7.155714 5.826232 3.494563 44 H 6.457932 4.456084 4.798408 7.242264 7.037082 45 H 6.334332 6.881238 8.582120 6.861762 4.839731 46 H 4.574551 5.196198 6.166647 4.617060 3.723191 47 H 8.290893 8.755071 10.407610 8.609696 6.866763 48 H 7.055563 7.524408 8.543942 6.966975 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630489 6.767228 0.000000 19 C 1.383808 2.789345 7.988085 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398750 4.189244 6.859923 4.127155 4.809238 22 C 6.646953 7.245640 1.368274 8.002133 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906380 7.745193 1.475051 9.254291 9.116457 25 C 4.531121 4.159352 7.377925 5.128853 4.792030 26 C 9.121715 9.106147 2.508298 10.483585 10.473146 27 C 8.092843 7.513894 2.483595 9.390193 8.886958 28 C 10.316848 10.099787 3.779016 11.670378 11.478460 29 C 9.415918 8.685048 3.763030 10.695061 10.045669 30 C 10.448305 9.911560 4.266800 11.766143 11.284959 31 C 11.802146 11.137162 5.704946 13.104663 12.499386 32 H 2.764990 3.840239 4.315443 3.983077 4.804387 33 H 4.122718 4.471344 3.648953 5.449179 5.723126 34 H 2.942548 4.211785 4.667389 4.231140 5.211948 35 H 4.560605 3.778950 4.066314 5.578480 4.940556 36 H 3.393689 2.953437 5.334119 4.168956 3.801350 37 H 4.581382 4.586181 4.292225 5.538641 5.538122 38 H 3.964818 2.858735 4.913364 5.016015 4.172593 39 H 3.354320 1.083662 6.547121 3.872964 2.149052 40 H 2.153685 3.871946 8.652160 1.082645 3.412904 41 H 3.838737 2.167502 8.870296 3.399977 1.083186 42 H 3.330993 4.695776 7.083388 3.994120 5.207165 43 H 7.561853 8.280494 2.213115 8.908311 9.542034 44 H 5.405550 4.679186 8.120140 5.875553 5.195343 45 H 9.245988 9.498319 2.735570 10.610792 10.839817 46 H 7.322617 6.547561 2.671348 8.575356 7.909945 47 H 11.253716 11.133738 4.655852 12.616018 12.510981 48 H 9.754728 8.768521 4.633225 10.978472 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758414 8.822301 0.000000 24 C 7.921355 2.537254 9.766832 0.000000 25 C 2.090488 7.697028 5.220363 8.152744 0.000000 26 C 9.006279 3.024564 11.070629 1.401107 9.319135 27 C 8.082708 3.766196 9.711542 1.400661 7.965238 28 C 10.080044 4.406229 12.172972 2.421726 10.190235 29 C 9.261641 4.947834 10.946256 2.421504 8.964166 30 C 10.194787 5.204322 12.116349 2.791899 10.028384 31 C 11.455886 6.618331 13.393467 4.230062 11.145648 32 H 4.771200 4.231647 4.833513 5.696985 5.925312 33 H 3.247143 3.812088 6.102911 4.677499 3.887983 34 H 2.643767 4.432750 5.190445 5.956552 4.134246 35 H 6.320112 4.865797 5.704526 4.856655 6.508988 36 H 5.987231 5.799077 4.309323 6.372099 6.460074 37 H 6.876429 4.680714 5.933326 5.332223 7.535409 38 H 3.771798 5.619498 5.062887 5.615329 3.253212 39 H 4.685579 7.216238 3.372961 7.353921 4.246638 40 H 4.577377 8.517834 2.162733 9.982245 5.825382 41 H 5.647599 9.387431 2.141042 9.782372 5.308948 42 H 1.081177 6.850738 4.882519 8.259333 3.151401 43 H 7.547579 1.079854 9.792209 2.941931 8.482232 44 H 3.134655 8.547861 5.754050 8.766375 1.080431 45 H 9.153984 2.729464 11.315846 2.161584 9.688980 46 H 7.435652 4.028629 8.799724 2.146040 7.201855 47 H 10.955893 5.071109 13.168125 3.406358 11.128252 48 H 9.589068 5.889956 11.098075 3.406361 9.065796 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149683 8.075898 7.528620 8.390661 33 H 5.780716 4.950288 6.877417 6.193720 7.054135 34 H 6.988994 6.420801 8.219749 7.741346 8.550419 35 H 6.176553 4.654186 7.115997 5.837035 6.969778 36 H 7.648318 6.342957 8.704442 7.577587 8.672883 37 H 6.462784 5.534563 7.555833 6.774980 7.691137 38 H 6.955081 5.254525 7.815440 6.342936 7.548524 39 H 8.744782 6.943555 9.630489 8.022763 9.309263 40 H 11.153286 10.224979 12.388480 11.556673 12.572587 41 H 11.163470 9.422881 12.095296 10.502744 11.794530 42 H 9.274441 8.582639 10.428156 9.816524 10.673609 43 H 2.918416 4.303614 4.249160 5.302189 5.278465 44 H 9.939307 8.434806 10.709406 9.324432 10.427448 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379101 3.333621 0.000000 34 H 9.928687 2.566053 1.782873 0.000000 35 H 8.218363 3.061711 4.259115 4.695704 0.000000 36 H 9.956964 2.504803 4.744240 4.525661 1.777798 37 H 9.003740 2.489249 4.906692 4.832542 1.774855 38 H 8.728113 4.038494 2.561580 3.504907 3.445335 39 H 10.466152 4.293030 4.513016 4.671301 3.443485 40 H 13.937595 4.519609 6.127586 4.697423 6.465875 41 H 12.944986 5.777845 6.578203 6.219786 5.491009 42 H 11.981589 4.679418 3.638700 2.536018 6.706063 43 H 6.620855 5.168318 4.627725 5.194624 5.928362 44 H 11.456313 6.865329 4.777287 5.185970 7.123365 45 H 4.587777 6.827827 5.989872 6.995741 6.632340 46 H 4.602265 5.587079 4.443330 5.919012 3.813182 47 H 2.673263 8.952483 7.774431 9.061443 8.130936 48 H 2.673062 8.064302 6.677435 8.280414 6.065663 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957404 4.798000 0.000000 39 H 3.080960 4.623821 2.397950 0.000000 40 H 4.991596 6.210271 5.991036 4.955543 0.000000 41 H 4.454868 6.225480 4.733094 2.503269 4.296828 42 H 6.209558 6.993057 4.582490 5.349211 4.207069 43 H 6.843924 5.658402 6.597535 8.271190 9.357606 44 H 7.145823 8.296364 3.770859 4.608797 6.600550 45 H 7.949321 6.662436 7.477691 9.249060 11.192624 46 H 5.524776 4.943694 4.330769 5.920592 9.461812 47 H 9.685527 8.461791 8.850741 10.690526 13.297022 48 H 7.831957 7.198459 6.433480 8.000943 11.896707 41 42 43 44 45 41 H 0.000000 42 H 6.131456 0.000000 43 H 10.429482 7.500936 0.000000 44 H 5.513191 4.167609 9.336344 0.000000 45 H 11.601482 9.300102 2.270616 10.388446 0.000000 46 H 8.400353 8.003042 4.771632 7.640068 4.294486 47 H 13.148716 11.257224 4.706576 11.657783 2.462448 48 H 10.447333 10.234822 6.321889 9.311234 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984675760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3682 242. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000480 -0.000003146 -0.000001830 2 9 0.000000268 -0.000002395 -0.000000523 3 9 -0.000000182 0.000001245 -0.000000142 4 8 -0.000000243 0.000001465 0.000000634 5 7 -0.000000193 -0.000000989 0.000002732 6 7 0.000000055 -0.000000245 -0.000001402 7 7 -0.000000321 0.000000074 0.000003767 8 7 -0.000000214 -0.000001123 0.000005050 9 7 -0.000000306 0.000002765 -0.000000087 10 6 -0.000000056 -0.000000028 0.000000115 11 6 0.000000098 -0.000000420 -0.000001658 12 6 0.000000064 -0.000001387 0.000001340 13 6 -0.000000145 0.000000353 0.000000011 14 6 0.000000053 0.000001031 -0.000002840 15 6 0.000000292 -0.000001048 -0.000001648 16 6 0.000000280 -0.000000833 -0.000000346 17 6 -0.000000157 0.000001906 0.000000430 18 6 0.000000160 -0.000001141 -0.000001402 19 6 0.000000083 -0.000000618 -0.000000288 20 6 -0.000000192 0.000002255 0.000000192 21 6 0.000000192 -0.000002148 0.000003613 22 6 0.000000410 -0.000002753 -0.000001596 23 6 -0.000000131 0.000000950 -0.000000070 24 6 0.000000123 -0.000000300 -0.000001115 25 6 -0.000000220 0.000000025 0.000004772 26 6 0.000000250 -0.000001142 -0.000001382 27 6 -0.000000114 0.000001332 -0.000000637 28 6 0.000000125 -0.000000321 -0.000001188 29 6 -0.000000159 0.000002119 -0.000000308 30 6 -0.000000106 0.000001285 -0.000000579 31 6 -0.000000247 0.000002057 -0.000000343 32 1 0.000000317 -0.000001423 -0.000002109 33 1 0.000000036 -0.000001400 0.000001549 34 1 0.000000254 -0.000002576 0.000000816 35 1 -0.000000075 0.000001994 -0.000002390 36 1 0.000000045 0.000001481 -0.000002848 37 1 0.000000195 0.000000669 -0.000004050 38 1 -0.000000259 0.000001506 0.000001749 39 1 -0.000000375 0.000002858 0.000000515 40 1 0.000000202 -0.000001610 -0.000000559 41 1 -0.000000429 0.000003443 0.000000410 42 1 0.000000171 -0.000003075 0.000003010 43 1 0.000000521 -0.000003707 -0.000001701 44 1 -0.000000510 0.000001056 0.000005833 45 1 0.000000376 -0.000002364 -0.000001856 46 1 -0.000000217 0.000001939 -0.000000382 47 1 0.000000188 -0.000000975 -0.000001366 48 1 -0.000000388 0.000003359 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005833 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000051 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= -9.78D-11 DEPred=-8.28D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00095 0.00268 0.00394 0.00514 0.00602 Eigenvalues --- 0.00919 0.01006 0.01287 0.01511 0.01525 Eigenvalues --- 0.01629 0.01848 0.01957 0.02092 0.02112 Eigenvalues --- 0.02147 0.02156 0.02186 0.02190 0.02198 Eigenvalues --- 0.02202 0.02209 0.02220 0.02239 0.02259 Eigenvalues --- 0.02273 0.02280 0.02295 0.02351 0.02493 Eigenvalues --- 0.02511 0.02741 0.02804 0.02840 0.04079 Eigenvalues --- 0.04885 0.05179 0.05350 0.05639 0.05644 Eigenvalues --- 0.05716 0.05769 0.06337 0.06712 0.07059 Eigenvalues --- 0.07888 0.08307 0.08388 0.09264 0.12581 Eigenvalues --- 0.14575 0.14728 0.15856 0.15959 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16022 0.16067 0.16148 0.16289 0.17246 Eigenvalues --- 0.17768 0.19684 0.20429 0.21758 0.22027 Eigenvalues --- 0.22530 0.22784 0.23430 0.23979 0.24117 Eigenvalues --- 0.24402 0.24418 0.24900 0.24999 0.25192 Eigenvalues --- 0.25429 0.25853 0.26063 0.26892 0.27872 Eigenvalues --- 0.28330 0.29422 0.29938 0.30836 0.31673 Eigenvalues --- 0.32935 0.33235 0.34019 0.34375 0.34551 Eigenvalues --- 0.34576 0.34627 0.34833 0.35032 0.35185 Eigenvalues --- 0.35474 0.35494 0.35519 0.35591 0.35632 Eigenvalues --- 0.35713 0.35806 0.35973 0.36126 0.36301 Eigenvalues --- 0.37171 0.39871 0.40682 0.42200 0.42562 Eigenvalues --- 0.42986 0.43519 0.44544 0.46071 0.46359 Eigenvalues --- 0.46756 0.46976 0.47396 0.47533 0.47694 Eigenvalues --- 0.48217 0.48865 0.50303 0.50686 0.52507 Eigenvalues --- 0.53186 0.53327 0.54787 0.56903 0.60795 Eigenvalues --- 0.63977 0.66552 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.17896320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83221 0.16779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 -0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 -0.00001 -0.00001 -2.89365 D6 -0.81476 -0.00000 -0.00000 -0.00001 -0.00001 -0.81477 D7 1.30803 0.00000 -0.00000 -0.00001 -0.00001 1.30803 D8 3.02886 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01448 0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00001 0.00001 -1.02080 D11 1.05555 0.00000 0.00000 0.00001 0.00001 1.05556 D12 3.12570 0.00000 0.00000 0.00001 0.00001 3.12571 D13 1.96473 0.00000 0.00000 0.00002 0.00002 1.96475 D14 -2.24209 0.00000 0.00000 0.00002 0.00002 -2.24207 D15 -0.17194 0.00000 0.00000 0.00002 0.00002 -0.17192 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 0.00000 -0.00000 -0.00001 -0.00001 0.12920 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00001 0.00001 -0.92123 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23034 D32 -3.00302 0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98725 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D35 1.21415 0.00000 0.00000 0.00001 0.00001 1.21415 D36 1.17269 0.00000 0.00000 0.00001 0.00001 1.17269 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95893 D38 -0.90910 -0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29165 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85197 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00001 -3.03995 D49 0.10376 0.00000 0.00000 0.00001 0.00001 0.10377 D50 1.18534 0.00000 0.00000 0.00000 0.00001 1.18535 D51 -1.95413 0.00000 0.00000 0.00001 0.00001 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93338 D53 2.21032 0.00000 0.00000 0.00001 0.00001 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D58 3.12277 -0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 -0.00000 -0.00000 -0.00000 1.86219 D64 -1.28076 0.00000 -0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 0.00000 -0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 0.00000 -0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 0.00000 -0.00000 -0.00000 -0.00000 -0.17275 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 -0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00705 -0.00000 -0.00000 -0.00000 -0.00000 0.00705 D89 -2.95474 0.00000 0.00000 -0.00000 -0.00000 -2.95474 D90 0.18701 0.00000 0.00000 -0.00000 -0.00000 0.18701 D91 0.19559 0.00000 0.00000 -0.00000 -0.00000 0.19559 D92 -2.94585 0.00000 0.00000 -0.00000 -0.00000 -2.94585 D93 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 -0.00000 0.00000 0.00000 3.12372 D112 -0.01112 0.00000 -0.00000 0.00000 0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 -0.00000 0.00000 0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.134963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752662 -1.558267 2.612188 2 9 0 -3.552796 -0.913475 1.744692 3 9 0 -6.942276 -0.983774 -1.480277 4 8 0 -0.784729 0.299799 -1.228690 5 7 0 -2.195083 2.003851 0.780041 6 7 0 1.567061 -1.040570 0.239574 7 7 0 -1.987681 2.740470 -0.330790 8 7 0 -3.818699 3.468489 0.764008 9 7 0 8.690409 0.793391 -1.725975 10 6 0 -1.505636 -0.182740 -0.121264 11 6 0 -0.868713 -1.542331 0.286341 12 6 0 -1.380650 0.832182 1.040500 13 6 0 -2.976782 -0.398525 -0.489475 14 6 0 -0.781413 -2.492653 -0.910495 15 6 0 0.496269 -1.355258 0.897786 16 6 0 -3.934131 -0.758529 0.456866 17 6 0 -3.422978 -0.244140 -1.802621 18 6 0 2.665673 -0.935740 1.068863 19 6 0 -5.270531 -0.961034 0.160300 20 6 0 -4.755766 -0.438706 -2.154002 21 6 0 -3.296020 2.440595 1.410797 22 6 0 2.411259 -1.178435 2.391189 23 6 0 -5.654893 -0.793801 -1.161577 24 6 0 3.970060 -0.574375 0.482549 25 6 0 -2.984947 3.607712 -0.295430 26 6 0 5.154749 -0.667867 1.224756 27 6 0 4.028583 -0.127900 -0.843757 28 6 0 6.371124 -0.314952 0.662400 29 6 0 5.240767 0.226000 -1.417027 30 6 0 6.415556 0.134385 -0.662837 31 6 0 7.675689 0.499455 -1.251991 32 1 0 -1.522904 -1.974277 1.051101 33 1 0 -0.335060 1.139776 1.120128 34 1 0 -1.708658 0.407008 1.988986 35 1 0 -0.118682 -2.072782 -1.667819 36 1 0 -1.769873 -2.649075 -1.348417 37 1 0 -0.384392 -3.458550 -0.591179 38 1 0 -1.020722 1.236766 -1.346074 39 1 0 -2.697593 0.027147 -2.560608 40 1 0 -5.980164 -1.235950 0.930340 41 1 0 -5.099540 -0.319843 -3.174288 42 1 0 -3.663209 1.988300 2.321591 43 1 0 3.089873 -1.147478 3.230599 44 1 0 -3.107220 4.364430 -1.056848 45 1 0 5.132886 -1.030693 2.246651 46 1 0 3.110564 -0.060649 -1.415566 47 1 0 7.286361 -0.390401 1.238574 48 1 0 5.283796 0.573829 -2.443031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439063 0.000000 3 F 8.734437 4.679096 0.000000 4 O 4.535231 4.239720 6.294938 0.000000 5 N 4.973394 3.359275 6.047378 2.987957 0.000000 6 N 2.561357 5.338022 8.681586 3.079498 4.869737 7 N 5.886402 4.484253 6.303913 2.865343 1.348914 8 N 7.041405 4.498228 5.883553 4.818341 2.186676 9 N 9.346538 12.839587 15.735295 9.501009 11.235625 10 C 3.803123 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118742 6.349890 2.386590 3.818167 12 C 3.568679 2.874269 6.370534 2.405779 1.450499 13 C 4.987391 2.363994 4.129085 2.416442 2.827390 14 C 3.954207 4.150228 6.368485 2.810524 5.007486 15 C 1.745315 4.160210 7.818256 2.983633 4.305908 16 C 5.220251 1.352006 3.584996 3.725572 3.280163 17 C 6.217189 3.612242 3.610599 2.754201 3.637489 18 C 2.535547 6.255126 9.940478 4.325572 5.687843 19 C 6.530490 2.337343 2.342379 4.862243 4.316596 20 C 7.369720 4.107598 2.351984 4.143758 4.596933 21 C 5.816018 3.380415 5.777525 4.225693 1.341887 22 C 1.715825 6.004841 10.124957 5.050053 5.825902 23 C 7.475458 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635533 11.095016 5.128405 6.689151 25 C 7.007946 4.992563 6.176250 4.080959 2.086359 26 C 4.700654 8.726512 12.399799 6.498706 7.832999 27 C 4.972038 8.049503 11.022587 4.847584 6.776068 28 C 6.075740 10.000689 13.501297 7.427003 8.875280 29 C 6.289774 9.413906 12.243124 6.028890 7.954855 30 C 6.757161 10.308359 13.429452 7.224380 8.928601 31 C 8.191117 11.707065 14.694794 8.462805 10.189431 32 H 2.790745 2.393080 6.062884 3.303600 4.043612 33 H 3.269376 3.867784 7.411267 2.534701 2.078935 34 H 3.210729 2.281272 6.431238 3.349414 2.061084 35 H 4.398003 4.978189 6.912492 2.503117 5.188679 36 H 4.820730 3.969691 5.435473 3.111383 5.134283 37 H 3.894295 4.687482 7.065469 3.832998 5.915798 38 H 5.159936 4.537375 6.325631 0.973334 2.547137 39 H 6.416823 4.489070 4.495154 2.346784 3.914052 40 H 6.947190 2.580556 2.607744 5.832022 4.984550 41 H 8.322576 5.190490 2.589624 4.773563 5.428825 42 H 5.671199 2.960625 5.834355 4.872491 2.128852 43 H 2.452291 6.810854 11.084365 6.082138 6.623206 44 H 7.964851 5.991949 6.594713 4.684519 3.127058 45 H 4.426998 8.700964 12.637315 6.990448 8.065887 46 H 4.901567 7.423942 10.095342 3.916395 6.101863 47 H 6.777901 10.863567 14.498219 8.467955 9.789815 48 H 7.115634 9.891130 12.362437 6.194894 8.268421 6 7 8 9 10 6 N 0.000000 7 N 5.220898 0.000000 8 N 7.043654 2.254157 0.000000 9 N 7.613730 10.943457 13.032035 0.000000 10 C 3.210537 2.970088 4.411966 10.367606 0.000000 11 C 2.487357 4.469376 5.834286 10.043994 1.555731 12 C 3.582972 2.427032 3.601478 10.444190 1.547703 13 C 4.646531 3.294965 4.151366 11.792919 1.531801 14 C 2.991075 5.401547 6.896686 10.058752 2.546190 15 C 1.295712 4.945138 6.473436 8.868188 2.533946 16 C 5.512701 4.080694 4.239734 12.905512 2.561904 17 C 5.450262 3.624122 4.530761 12.157980 2.550868 18 C 1.380455 6.093213 7.844568 6.862832 4.402639 19 C 6.838514 4.971861 4.700314 14.196615 3.854796 20 C 6.787459 4.592772 4.965788 13.509289 3.841990 21 C 6.094246 2.198818 1.322156 12.499084 3.526269 22 C 2.315410 6.489812 7.940655 7.763174 4.758771 23 C 7.360757 5.160400 5.024600 14.443871 4.321109 24 C 2.459833 6.866177 8.780019 5.387955 5.522791 25 C 6.527905 1.322082 1.355335 12.094660 4.072619 26 C 3.739117 8.065407 9.891638 4.831457 6.812331 27 C 2.840011 6.684767 8.780590 4.833188 5.581450 28 C 4.876918 8.954979 10.870016 3.508823 7.916752 29 C 4.224291 7.730001 9.866335 3.509617 6.881862 30 C 5.069790 8.804336 10.857814 2.596056 7.946015 31 C 6.473931 9.962503 12.041610 1.157893 9.275811 32 H 3.328404 4.935025 5.914119 10.940014 2.141108 33 H 3.024459 2.720025 4.205409 9.469919 2.158785 34 H 3.985757 3.302160 3.914781 11.049471 2.200495 35 H 2.746878 5.333685 7.092926 9.263823 2.808511 36 H 4.030402 5.489098 6.788565 11.018649 2.767406 37 H 3.216356 6.408290 7.849514 10.085573 3.494129 38 H 3.794359 2.055951 4.154721 9.728668 1.936568 39 H 5.212323 3.583041 4.914548 11.444227 2.723088 40 H 7.581289 5.774278 5.179898 15.046592 4.715562 41 H 7.524459 5.209094 5.612681 13.910413 4.717616 42 H 6.392540 3.226186 2.154345 13.054595 3.916130 43 H 3.358067 7.319916 8.667156 7.726617 5.769264 44 H 7.262482 2.101851 2.150449 12.344395 4.910921 45 H 4.091890 8.459748 10.127771 5.636046 7.099015 46 H 2.466198 5.917356 8.075892 5.653354 4.795771 47 H 5.842184 9.913279 11.765994 3.487301 8.898961 48 H 4.859709 7.875930 10.075692 3.488178 7.215219 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885842 3.860299 2.489180 0.000000 16 C 3.168629 3.064516 1.393441 3.849220 4.492097 17 C 3.545889 3.662364 1.395449 3.581838 4.887461 18 C 3.670446 4.415776 5.878292 4.268985 2.216207 19 C 4.441823 4.372820 2.449470 4.862575 5.827116 20 C 4.720429 4.817822 2.436606 4.643328 6.143073 21 C 4.797908 2.528390 3.431261 6.004047 5.390095 22 C 3.914207 4.499502 6.159340 4.777179 2.434893 23 C 5.056114 5.075640 2.789309 5.167200 6.510991 24 C 4.938538 5.560558 7.016721 5.310071 3.584610 25 C 5.598200 3.473046 4.010943 6.515238 6.178487 26 C 6.158523 6.707871 8.314622 6.567127 4.720260 27 C 5.221230 5.807924 7.019537 5.360277 4.125121 28 C 7.352763 7.845309 9.418979 7.640364 5.970894 29 C 6.584390 7.088727 8.293280 6.626786 5.510807 30 C 7.534779 8.010562 9.409042 7.665444 6.300202 31 C 8.918641 9.347914 10.717413 8.977299 7.720465 32 H 1.095172 2.810082 2.640100 2.160181 2.117487 33 H 2.858966 1.092801 3.454836 4.185356 2.639268 34 H 2.721108 1.089949 2.898239 4.204142 3.026218 35 H 2.159321 4.167298 3.515732 1.090433 2.734106 36 H 2.170117 4.239997 2.694325 1.092382 3.443079 37 H 2.162523 4.697371 4.011805 1.092037 2.723311 38 H 3.226649 2.447238 2.689630 3.762388 3.748967 39 H 3.730038 3.917959 2.132777 3.569876 4.906351 40 H 5.160963 5.044287 3.425997 5.656411 6.477613 41 H 5.600922 5.737748 3.423524 5.337798 6.997639 42 H 4.941336 2.861446 3.751027 6.231377 5.523391 43 H 4.949238 5.357346 7.155709 5.826234 3.494563 44 H 6.457933 4.456085 4.798403 7.242264 7.037084 45 H 6.334333 6.881224 8.582117 6.861765 4.839731 46 H 4.574550 5.196191 6.166651 4.617058 3.723191 47 H 8.290894 8.755057 10.407609 8.609700 6.866763 48 H 7.055563 7.524399 8.543946 6.966975 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630486 6.767229 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398760 4.189269 6.859908 4.127169 4.809265 22 C 6.646946 7.245638 1.368274 8.002126 8.518933 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745196 1.475051 9.254289 9.116461 25 C 4.531111 4.159358 7.377924 5.128843 4.792034 26 C 9.121711 9.106149 2.508298 10.483581 10.473149 27 C 8.092844 7.513900 2.483595 9.390195 8.886964 28 C 10.316845 10.099791 3.779016 11.670375 11.478464 29 C 9.415918 8.685055 3.763031 10.695064 10.045678 30 C 10.448304 9.911566 4.266800 11.766144 11.284966 31 C 11.802145 11.137169 5.704947 13.104663 12.499394 32 H 2.764990 3.840232 4.315443 3.983076 4.804380 33 H 4.122717 4.471345 3.648944 5.449179 5.723127 34 H 2.942550 4.211790 4.667372 4.231143 5.211953 35 H 4.560614 3.778952 4.066316 5.578490 4.940560 36 H 3.393703 2.953434 5.334119 4.168970 3.801349 37 H 4.581392 4.586178 4.292226 5.538651 5.538121 38 H 3.964813 2.858732 4.913371 5.016010 4.172590 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331016 4.695809 7.083366 3.994150 5.207204 43 H 7.561845 8.280492 2.213115 8.908302 9.542030 44 H 5.405537 4.679188 8.120144 5.875537 5.195341 45 H 9.245982 9.498319 2.735570 10.610787 10.839817 46 H 7.322619 6.547568 2.671348 8.575360 7.909953 47 H 11.253711 11.133741 4.655852 12.616015 12.510985 48 H 9.754730 8.768529 4.633225 10.978477 10.094631 21 22 23 24 25 21 C 0.000000 22 C 6.828732 0.000000 23 C 4.758436 8.822296 0.000000 24 C 7.921338 2.537254 9.766833 0.000000 25 C 2.090488 7.697024 5.220359 8.152744 0.000000 26 C 9.006256 3.024563 11.070628 1.401107 9.319131 27 C 8.082696 3.766196 9.711547 1.400661 7.965241 28 C 10.080020 4.406228 12.172974 2.421726 10.190231 29 C 9.261627 4.947834 10.946262 2.421504 8.964169 30 C 10.194767 5.204322 12.116354 2.791899 10.028383 31 C 11.455865 6.618331 13.393473 4.230062 11.145646 32 H 4.771207 4.231647 4.833508 5.696985 5.925312 33 H 3.247138 3.812082 6.102912 4.677486 3.887983 34 H 2.643766 4.432732 5.190450 5.956534 4.134245 35 H 6.320121 4.865799 5.704534 4.856657 6.508990 36 H 5.987247 5.799078 4.309330 6.372100 6.460076 37 H 6.876438 4.680717 5.933331 5.332224 7.535411 38 H 3.771806 5.619504 5.062883 5.615336 3.253217 39 H 4.685606 7.216238 3.372961 7.353926 4.246652 40 H 4.577385 8.517826 2.162733 9.982242 5.825367 41 H 5.647629 9.387429 2.141042 9.782377 5.308957 42 H 1.081177 6.850709 4.882556 8.259308 3.151401 43 H 7.547554 1.079854 9.792202 2.941931 8.482226 44 H 3.134655 8.547861 5.754039 8.766381 1.080431 45 H 9.153958 2.729464 11.315843 2.161584 9.688973 46 H 7.435648 4.028630 8.799731 2.146040 7.201863 47 H 10.955865 5.071108 13.168125 3.406358 11.128246 48 H 9.589059 5.889956 11.098083 3.406361 9.065801 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806462 6.149683 8.075898 7.528620 8.390661 33 H 5.780702 4.950275 6.877402 6.193705 7.054119 34 H 6.988974 6.420786 8.219728 7.741330 8.550400 35 H 6.176557 4.654186 7.116001 5.837036 6.969781 36 H 7.648321 6.342957 8.704445 7.577588 8.672885 37 H 6.462788 5.534562 7.555837 6.774980 7.691139 38 H 6.955087 5.254533 7.815446 6.342943 7.548529 39 H 8.744787 6.943562 9.630496 8.022772 9.309271 40 H 11.153281 10.224979 12.388476 11.556674 12.572586 41 H 11.163474 9.422890 12.095302 10.502755 11.794539 42 H 9.274408 8.582621 10.428122 9.816503 10.673580 43 H 2.918415 4.303614 4.249160 5.302189 5.278464 44 H 9.939309 8.434816 10.709409 9.324442 10.427454 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874419 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379084 3.333627 0.000000 34 H 9.928668 2.566057 1.782873 0.000000 35 H 8.218366 3.061711 4.259108 4.695701 0.000000 36 H 9.956967 2.504803 4.744239 4.525666 1.777798 37 H 9.003743 2.489249 4.906691 4.832543 1.774855 38 H 8.728118 4.038494 2.561580 3.504908 3.445330 39 H 10.466161 4.293022 4.513017 4.671305 3.443480 40 H 13.937594 4.519610 6.127585 4.697425 6.465887 41 H 12.944997 5.777836 6.578204 6.219791 5.491010 42 H 11.981558 4.679430 3.638692 2.536016 6.706075 43 H 6.620854 5.168318 4.627719 5.194605 5.928365 44 H 11.456319 6.865327 4.777289 5.185969 7.123366 45 H 4.587777 6.827828 5.989860 6.995720 6.632344 46 H 4.602265 5.587078 4.443319 5.919001 3.813179 47 H 2.673263 8.952484 7.774415 9.061421 8.130940 48 H 2.673062 8.064302 6.677420 8.280400 6.065663 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957397 4.797997 0.000000 39 H 3.080947 4.623811 2.397950 0.000000 40 H 4.991613 6.210284 5.991030 4.955543 0.000000 41 H 4.454864 6.225476 4.733091 2.503269 4.296828 42 H 6.209583 6.993071 4.582500 5.349242 4.207095 43 H 6.843925 5.658406 6.597541 8.271190 9.357594 44 H 7.145822 8.296364 3.770863 4.608808 6.600529 45 H 7.949325 6.662442 7.477696 9.249063 11.192617 46 H 5.524774 4.943689 4.330778 5.920601 9.461815 47 H 9.685531 8.461796 8.850746 10.690532 13.297016 48 H 7.831956 7.198458 6.433487 8.000953 11.896711 41 42 43 44 45 41 H 0.000000 42 H 6.131497 0.000000 43 H 10.429479 7.500900 0.000000 44 H 5.513194 4.167609 9.336342 0.000000 45 H 11.601484 9.300065 2.270615 10.388446 0.000000 46 H 8.400363 8.003032 4.771632 7.640081 4.294486 47 H 13.148722 11.257185 4.706575 11.657783 2.462448 48 H 10.447347 10.234805 6.321889 9.311246 4.958869 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986150778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3372 2813. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003136 -0.000001866 2 9 0.000000337 -0.000002444 -0.000000505 3 9 -0.000000097 0.000001251 -0.000000127 4 8 -0.000000163 0.000001382 0.000000554 5 7 -0.000000036 -0.000001262 0.000003085 6 7 0.000000124 -0.000000132 -0.000001398 7 7 -0.000000166 0.000000406 0.000003665 8 7 -0.000000123 -0.000001503 0.000004716 9 7 -0.000000338 0.000002714 -0.000000115 10 6 0.000000004 0.000000055 0.000000015 11 6 0.000000163 -0.000000451 -0.000001646 12 6 0.000000087 -0.000001452 0.000001297 13 6 0.000000032 0.000000325 0.000000103 14 6 0.000000068 0.000001038 -0.000002803 15 6 0.000000204 -0.000001099 -0.000001591 16 6 0.000000032 -0.000000885 -0.000000269 17 6 -0.000000259 0.000001911 0.000000223 18 6 0.000000211 -0.000001125 -0.000001346 19 6 0.000000108 -0.000000630 -0.000000343 20 6 -0.000000301 0.000002231 0.000000243 21 6 -0.000000183 -0.000001824 0.000003482 22 6 0.000000385 -0.000002754 -0.000001673 23 6 -0.000000119 0.000000951 -0.000000059 24 6 0.000000140 -0.000000308 -0.000001100 25 6 -0.000000415 0.000000277 0.000005015 26 6 0.000000190 -0.000001121 -0.000001415 27 6 -0.000000107 0.000001325 -0.000000574 28 6 0.000000100 -0.000000371 -0.000001106 29 6 -0.000000242 0.000002122 -0.000000374 30 6 -0.000000178 0.000001248 -0.000000581 31 6 -0.000000085 0.000002150 -0.000000358 32 1 0.000000274 -0.000001421 -0.000002050 33 1 0.000000114 -0.000001420 0.000001555 34 1 0.000000224 -0.000002569 0.000000867 35 1 -0.000000082 0.000001998 -0.000002385 36 1 -0.000000011 0.000001489 -0.000002879 37 1 0.000000169 0.000000661 -0.000004030 38 1 -0.000000301 0.000001543 0.000001779 39 1 -0.000000352 0.000002922 0.000000514 40 1 0.000000224 -0.000001618 -0.000000586 41 1 -0.000000412 0.000003462 0.000000426 42 1 0.000000185 -0.000003163 0.000003001 43 1 0.000000515 -0.000003738 -0.000001716 44 1 -0.000000452 0.000001006 0.000005866 45 1 0.000000385 -0.000002370 -0.000001844 46 1 -0.000000202 0.000001950 -0.000000391 47 1 0.000000206 -0.000000982 -0.000001361 48 1 -0.000000377 0.000003365 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 DE= 4.09D-11 DEPred=-1.13D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00251 0.00352 0.00495 0.00596 Eigenvalues --- 0.00926 0.01003 0.01285 0.01513 0.01530 Eigenvalues --- 0.01626 0.01849 0.01961 0.02092 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02239 0.02257 Eigenvalues --- 0.02273 0.02280 0.02295 0.02355 0.02484 Eigenvalues --- 0.02513 0.02774 0.02805 0.02858 0.04090 Eigenvalues --- 0.04890 0.05197 0.05355 0.05642 0.05647 Eigenvalues --- 0.05730 0.05792 0.06381 0.06661 0.07201 Eigenvalues --- 0.07907 0.08312 0.08399 0.09262 0.12607 Eigenvalues --- 0.14458 0.14912 0.15853 0.15951 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16023 0.16070 0.16142 0.16304 0.17247 Eigenvalues --- 0.17684 0.19949 0.20413 0.21679 0.22033 Eigenvalues --- 0.22506 0.22772 0.23419 0.23984 0.24093 Eigenvalues --- 0.24335 0.24420 0.24903 0.24999 0.25240 Eigenvalues --- 0.25439 0.25840 0.26066 0.26910 0.27860 Eigenvalues --- 0.28330 0.29422 0.29990 0.30781 0.31715 Eigenvalues --- 0.32922 0.33328 0.34005 0.34377 0.34548 Eigenvalues --- 0.34572 0.34622 0.34751 0.35035 0.35193 Eigenvalues --- 0.35475 0.35496 0.35528 0.35599 0.35637 Eigenvalues --- 0.35714 0.35797 0.35951 0.36114 0.36305 Eigenvalues --- 0.37204 0.39928 0.40696 0.42211 0.42569 Eigenvalues --- 0.43021 0.43483 0.44530 0.46096 0.46357 Eigenvalues --- 0.46762 0.46953 0.47386 0.47529 0.47702 Eigenvalues --- 0.48259 0.49077 0.50342 0.50806 0.52547 Eigenvalues --- 0.53212 0.53390 0.54828 0.56901 0.60843 Eigenvalues --- 0.64061 0.66678 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.68433554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37886271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00001 -0.00001 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00634 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89365 -0.00000 0.00000 0.00001 0.00001 -2.89364 D6 -0.81477 0.00000 0.00000 0.00001 0.00001 -0.81476 D7 1.30803 -0.00000 0.00000 0.00001 0.00001 1.30804 D8 3.02886 -0.00000 0.00000 -0.00002 -0.00002 3.02884 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02080 -0.00000 0.00000 -0.00002 -0.00002 -1.02082 D11 1.05556 -0.00000 0.00000 -0.00002 -0.00002 1.05554 D12 3.12571 -0.00000 0.00000 -0.00002 -0.00002 3.12569 D13 1.96475 -0.00000 0.00000 -0.00004 -0.00004 1.96471 D14 -2.24207 -0.00000 0.00000 -0.00004 -0.00004 -2.24211 D15 -0.17192 -0.00000 0.00000 -0.00004 -0.00004 -0.17196 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00002 0.00002 -3.01884 D19 0.12920 -0.00000 0.00000 0.00002 0.00002 0.12923 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00001 0.00001 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00734 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00001 -0.00001 -0.92124 D31 1.23034 -0.00000 0.00000 -0.00001 -0.00001 1.23033 D32 -3.00301 -0.00000 0.00000 -0.00001 -0.00001 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00001 -0.00001 -2.98726 D34 -0.83568 -0.00000 0.00000 -0.00001 -0.00001 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00001 -0.00001 1.21414 D36 1.17269 -0.00000 0.00000 -0.00001 -0.00001 1.17268 D37 -2.95893 -0.00000 0.00000 -0.00001 -0.00001 -2.95894 D38 -0.90909 0.00000 0.00000 -0.00001 -0.00001 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85197 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00001 -0.00001 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00001 -0.00001 0.10376 D50 1.18535 -0.00000 0.00000 -0.00001 -0.00001 1.18534 D51 -1.95412 -0.00000 0.00000 -0.00001 -0.00001 -1.95413 D52 -0.93338 -0.00000 0.00000 -0.00001 -0.00001 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00001 -0.00001 2.21032 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99299 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05963 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12278 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12668 -0.00000 0.00000 0.00000 0.00000 -3.12667 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05574 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03746 D63 1.86219 0.00000 0.00000 0.00001 0.00001 1.86219 D64 -1.28076 -0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25826 0.00000 0.00000 0.00001 0.00001 -2.25825 D66 0.88198 -0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17275 -0.00000 0.00000 0.00001 0.00001 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13249 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00000 0.00000 0.00000 -2.95474 D90 0.18701 0.00000 0.00000 0.00000 0.00000 0.18701 D91 0.19559 0.00000 0.00000 0.00000 0.00000 0.19559 D92 -2.94585 -0.00000 0.00000 -0.00000 -0.00000 -2.94585 D93 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.335741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752674 -1.558263 2.612198 2 9 0 -3.552801 -0.913493 1.744690 3 9 0 -6.942266 -0.983778 -1.480295 4 8 0 -0.784723 0.299810 -1.228671 5 7 0 -2.195093 2.003856 0.780049 6 7 0 1.567063 -1.040558 0.239582 7 7 0 -1.987666 2.740488 -0.330769 8 7 0 -3.818738 3.468463 0.763969 9 7 0 8.690409 0.793368 -1.726001 10 6 0 -1.505635 -0.182732 -0.121251 11 6 0 -0.868710 -1.542321 0.286357 12 6 0 -1.380660 0.832189 1.040516 13 6 0 -2.976779 -0.398522 -0.489470 14 6 0 -0.781413 -2.492647 -0.910476 15 6 0 0.496273 -1.355247 0.897798 16 6 0 -3.934130 -0.758538 0.456863 17 6 0 -3.422969 -0.244125 -1.802617 18 6 0 2.665678 -0.935735 1.068867 19 6 0 -5.270528 -0.961046 0.160289 20 6 0 -4.755756 -0.438693 -2.154006 21 6 0 -3.296062 2.440574 1.410768 22 6 0 2.411271 -1.178436 2.391193 23 6 0 -5.654885 -0.793803 -1.161588 24 6 0 3.970065 -0.574373 0.482547 25 6 0 -2.984950 3.607712 -0.295436 26 6 0 5.154758 -0.667876 1.224747 27 6 0 4.028582 -0.127891 -0.843757 28 6 0 6.371132 -0.314968 0.662385 29 6 0 5.240765 0.226003 -1.417032 30 6 0 6.415559 0.134375 -0.662850 31 6 0 7.675690 0.499439 -1.252011 32 1 0 -1.522900 -1.974265 1.051120 33 1 0 -0.335071 1.139785 1.120153 34 1 0 -1.708676 0.407013 1.988999 35 1 0 -0.118682 -2.072780 -1.667802 36 1 0 -1.769874 -2.649070 -1.348397 37 1 0 -0.384394 -3.458544 -0.591157 38 1 0 -1.020711 1.236778 -1.346052 39 1 0 -2.697583 0.027173 -2.560598 40 1 0 -5.980163 -1.235972 0.930324 41 1 0 -5.099526 -0.319822 -3.174292 42 1 0 -3.663274 1.988264 2.321546 43 1 0 3.089888 -1.147485 3.230599 44 1 0 -3.107209 4.364435 -1.056852 45 1 0 5.132898 -1.030707 2.246640 46 1 0 3.110560 -0.060631 -1.415560 47 1 0 7.286372 -0.390426 1.238553 48 1 0 5.283790 0.573837 -2.443035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439078 0.000000 3 F 8.734450 4.679096 0.000000 4 O 4.535229 4.239721 6.294938 0.000000 5 N 4.973409 3.359290 6.047376 2.987955 0.000000 6 N 2.561357 5.338024 8.681583 3.079489 4.869742 7 N 5.886406 4.484278 6.303937 2.865347 1.348914 8 N 7.041430 4.498230 5.883502 4.818322 2.186676 9 N 9.346538 12.839597 15.735284 9.501004 11.235646 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118733 6.349890 2.386590 3.818167 12 C 3.568692 2.874275 6.370532 2.405780 1.450499 13 C 4.987400 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150208 6.368476 2.810530 5.007486 15 C 1.745314 4.160212 7.818259 2.983628 4.305913 16 C 5.220264 1.352006 3.584996 3.725572 3.280171 17 C 6.217197 3.612242 3.610599 2.754201 3.637481 18 C 2.535547 6.255135 9.940479 4.325566 5.687857 19 C 6.530504 2.337343 2.342379 4.862244 4.316602 20 C 7.369731 4.107598 2.351984 4.143758 4.596925 21 C 5.816046 3.380411 5.777476 4.225676 1.341887 22 C 1.715825 6.004857 10.124967 5.050050 5.825921 23 C 7.475471 3.588807 1.339781 4.991890 4.854587 24 C 3.981840 7.635542 11.095013 5.128398 6.689166 25 C 7.007958 4.992581 6.176246 4.080949 2.086360 26 C 4.700654 8.726525 12.399799 6.498701 7.833021 27 C 4.972038 8.049509 11.022578 4.847576 6.776078 28 C 6.075740 10.000702 13.501294 7.426998 8.875303 29 C 6.289774 9.413912 12.243113 6.028883 7.954867 30 C 6.757161 10.308368 13.429444 7.224374 8.928619 31 C 8.191117 11.707075 14.694784 8.462801 10.189451 32 H 2.790745 2.393068 6.062892 3.303600 4.043609 33 H 3.269381 3.867787 7.411266 2.534703 2.078935 34 H 3.210753 2.281276 6.431233 3.349415 2.061084 35 H 4.397998 4.978174 6.912480 2.503124 5.188682 36 H 4.820728 3.969665 5.435460 3.111390 5.134278 37 H 3.894287 4.687459 7.065460 3.833003 5.915797 38 H 5.159931 4.537381 6.325638 0.973334 2.547133 39 H 6.416829 4.489070 4.495154 2.346783 3.914039 40 H 6.947206 2.580557 2.607743 5.832022 4.984559 41 H 8.322586 5.190490 2.589625 4.773563 5.428814 42 H 5.671238 2.960601 5.834279 4.872471 2.128852 43 H 2.452291 6.810873 11.084378 6.082136 6.623230 44 H 7.964859 5.991970 6.594721 4.684510 3.127058 45 H 4.426998 8.700980 12.637319 6.990444 8.065911 46 H 4.901567 7.423943 10.095331 3.916386 6.101866 47 H 6.777902 10.863583 14.498218 8.467951 9.789841 48 H 7.115634 9.891134 12.362422 6.194887 8.268430 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043657 2.254157 0.000000 9 N 7.613729 10.943457 13.032070 0.000000 10 C 3.210536 2.970096 4.411948 10.367609 0.000000 11 C 2.487357 4.469381 5.834272 10.043993 1.555731 12 C 3.582981 2.427032 3.601477 10.444212 1.547704 13 C 4.646528 3.294983 4.151334 11.792917 1.531801 14 C 2.991076 5.401557 6.896662 10.058747 2.546190 15 C 1.295712 4.945137 6.473438 8.868187 2.533947 16 C 5.512701 4.080720 4.239713 12.905515 2.561904 17 C 5.450257 3.624134 4.530707 12.157969 2.550869 18 C 1.380455 6.093210 7.844589 6.862832 4.402641 19 C 6.838513 4.971889 4.700285 14.196613 3.854796 20 C 6.787455 4.592789 4.965727 13.509275 3.841991 21 C 6.094255 2.198818 1.322156 12.499124 3.526251 22 C 2.315410 6.489814 7.940688 7.763174 4.758776 23 C 7.360754 5.160423 5.024551 14.443862 4.321109 24 C 2.459833 6.866174 8.780043 5.387955 5.522793 25 C 6.527901 1.322082 1.355335 12.094671 4.072614 26 C 3.739117 8.065407 9.891675 4.831458 6.812335 27 C 2.840011 6.684759 8.780603 4.833188 5.581450 28 C 4.876917 8.954980 10.870056 3.508824 7.916756 29 C 4.224291 7.729995 9.866352 3.509617 6.881862 30 C 5.069789 8.804334 10.857844 2.596056 7.946018 31 C 6.473930 9.962502 12.041643 1.157893 9.275814 32 H 3.328404 4.935031 5.914104 10.940013 2.141108 33 H 3.024470 2.720017 4.205418 9.469947 2.158786 34 H 3.985773 3.302160 3.914784 11.049501 2.200495 35 H 2.746877 5.333696 7.092905 9.263816 2.808512 36 H 4.030402 5.489111 6.788530 11.018643 2.767405 37 H 3.216360 6.408298 7.849491 10.085568 3.494129 38 H 3.794348 2.055953 4.154703 9.728661 1.936569 39 H 5.212318 3.583044 4.914490 11.444211 2.723089 40 H 7.581289 5.774308 5.179879 15.046594 4.715562 41 H 7.524454 5.209107 5.612613 13.910394 4.717616 42 H 6.392555 3.226186 2.154345 13.054651 3.916106 43 H 3.358067 7.319921 8.667200 7.726619 5.769271 44 H 7.262473 2.101850 2.150449 12.344395 4.910918 45 H 4.091889 8.459751 10.127815 5.636046 7.099021 46 H 2.466198 5.917343 8.075891 5.653354 4.795769 47 H 5.842183 9.913283 11.766041 3.487301 8.898966 48 H 4.859709 7.875921 10.075701 3.488178 7.215219 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063044 0.000000 15 C 1.507327 2.885849 3.860301 2.489180 0.000000 16 C 3.168625 3.064518 1.393442 3.849205 4.492099 17 C 3.545894 3.662360 1.395449 3.581842 4.887463 18 C 3.670445 4.415792 5.878293 4.268982 2.216207 19 C 4.441821 4.372821 2.449471 4.862560 5.827118 20 C 4.720433 4.817819 2.436607 4.643328 6.143076 21 C 4.797894 2.528389 3.431226 6.004024 5.390102 22 C 3.914207 4.499520 6.159347 4.777174 2.434893 23 C 5.056115 5.075639 2.789309 5.167191 6.510993 24 C 4.938538 5.560576 7.016721 5.310069 3.584610 25 C 5.598196 3.473045 4.010938 6.515231 6.178486 26 C 6.158522 6.707893 8.314624 6.567121 4.720260 27 C 5.221230 5.807938 7.019533 5.360278 4.125121 28 C 7.352762 7.845332 9.418980 7.640358 5.970893 29 C 6.584390 7.088743 8.293276 6.626785 5.510807 30 C 7.534778 8.010583 9.409040 7.665440 6.300202 31 C 8.918640 9.347935 10.717411 8.977295 7.720465 32 H 1.095172 2.810077 2.640105 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185360 2.639273 34 H 2.721109 1.089949 2.898237 4.204141 3.026232 35 H 2.159321 4.167304 3.515725 1.090433 2.734105 36 H 2.170117 4.239995 2.694316 1.092382 3.443079 37 H 2.162523 4.697371 4.011800 1.092037 2.723311 38 H 3.226648 2.447235 2.689635 3.762394 3.748960 39 H 3.730046 3.917953 2.132777 3.569889 4.906353 40 H 5.160959 5.044290 3.425997 5.656393 6.477616 41 H 5.600928 5.737743 3.423524 5.337802 6.997641 42 H 4.941317 2.861446 3.750978 6.231345 5.523401 43 H 4.949238 5.357367 7.155719 5.826228 3.494562 44 H 6.457929 4.456084 4.798405 7.242260 7.037080 45 H 6.334332 6.881247 8.582122 6.861758 4.839731 46 H 4.574551 5.196200 6.166645 4.617062 3.723191 47 H 8.290893 8.755081 10.407612 8.609692 6.866763 48 H 7.055563 7.524412 8.543939 6.966976 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630491 6.767228 0.000000 19 C 1.383808 2.789345 7.988086 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398733 4.189219 6.859935 4.127134 4.809210 22 C 6.646958 7.245642 1.368274 8.002138 8.518939 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906382 7.745191 1.475051 9.254292 9.116456 25 C 4.531119 4.159340 7.377929 5.128851 4.792018 26 C 9.121718 9.106146 2.508299 10.483587 10.473145 27 C 8.092843 7.513890 2.483595 9.390192 8.886954 28 C 10.316851 10.099785 3.779016 11.670379 11.478457 29 C 9.415918 8.685044 3.763031 10.695060 10.045665 30 C 10.448306 9.911557 4.266800 11.766143 11.284955 31 C 11.802148 11.137159 5.704947 13.104662 12.499382 32 H 2.764989 3.840243 4.315443 3.983078 4.804391 33 H 4.122719 4.471342 3.648961 5.449180 5.723125 34 H 2.942549 4.211785 4.667397 4.231141 5.211948 35 H 4.560600 3.778951 4.066311 5.578475 4.940555 36 H 3.393682 2.953438 5.334117 4.168948 3.801349 37 H 4.581376 4.586182 4.292224 5.538634 5.538122 38 H 3.964820 2.858736 4.913361 5.016018 4.172595 39 H 3.354320 1.083662 6.547119 3.872964 2.149052 40 H 2.153685 3.871946 8.652162 1.082645 3.412904 41 H 3.838738 2.167502 8.870295 3.399977 1.083186 42 H 3.330965 4.695745 7.083404 3.994086 5.207129 43 H 7.561860 8.280498 2.213116 8.908318 9.542038 44 H 5.405551 4.679177 8.120142 5.875554 5.195334 45 H 9.245992 9.498319 2.735570 10.610796 10.839817 46 H 7.322616 6.547556 2.671348 8.575353 7.909940 47 H 11.253720 11.133737 4.655852 12.616021 12.510980 48 H 9.754726 8.768515 4.633225 10.978469 10.094614 21 22 23 24 25 21 C 0.000000 22 C 6.828770 0.000000 23 C 4.758388 8.822305 0.000000 24 C 7.921369 2.537254 9.766831 0.000000 25 C 2.090488 7.697037 5.220355 8.152749 0.000000 26 C 9.006299 3.024564 11.070629 1.401107 9.319145 27 C 8.082717 3.766197 9.711539 1.400661 7.965239 28 C 10.080066 4.406229 12.172972 2.421726 10.190246 29 C 9.261652 4.947834 10.946253 2.421504 8.964169 30 C 10.194804 5.204322 12.116347 2.791899 10.028391 31 C 11.455905 6.618331 13.393465 4.230062 11.145656 32 H 4.771190 4.231647 4.833516 5.696984 5.925309 33 H 3.247148 3.812097 6.102911 4.677507 3.887983 34 H 2.643768 4.432761 5.190445 5.956560 4.134246 35 H 6.320103 4.865794 5.704523 4.856653 6.508984 36 H 5.987212 5.799074 4.309318 6.372097 6.460066 37 H 6.876417 4.680710 5.933323 5.332222 7.535405 38 H 3.771790 5.619498 5.062890 5.615326 3.253207 39 H 4.685556 7.216239 3.372961 7.353918 4.246622 40 H 4.577359 8.517841 2.162733 9.982247 5.825382 41 H 5.647570 9.387433 2.141042 9.782369 5.308933 42 H 1.081177 6.850762 4.882482 8.259352 3.151401 43 H 7.547603 1.079854 9.792214 2.941931 8.482246 44 H 3.134655 8.547868 5.754045 8.766377 1.080431 45 H 9.154007 2.729464 11.315848 2.161584 9.688991 46 H 7.435655 4.028629 8.799720 2.146040 7.201851 47 H 10.955917 5.071109 13.168125 3.406358 11.128265 48 H 9.589076 5.889956 11.098070 3.406361 9.065796 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400047 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075897 7.528620 8.390660 33 H 5.780727 4.950295 6.877428 6.193727 7.054145 34 H 6.989005 6.420807 8.219760 7.741353 8.550428 35 H 6.176549 4.654185 7.115993 5.837033 6.969775 36 H 7.648315 6.342957 8.704438 7.577586 8.672880 37 H 6.462781 5.534565 7.555830 6.774981 7.691135 38 H 6.955080 5.254521 7.815438 6.342932 7.548521 39 H 8.744780 6.943550 9.630486 8.022758 9.309258 40 H 11.153290 10.224979 12.388484 11.556673 12.572588 41 H 11.163468 9.422876 12.095292 10.502738 11.794524 42 H 9.274467 8.582652 10.428183 9.816539 10.673631 43 H 2.918416 4.303614 4.249161 5.302190 5.278466 44 H 9.939313 8.434804 10.709413 9.324431 10.427452 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379111 3.333619 0.000000 34 H 9.928697 2.566051 1.782873 0.000000 35 H 8.218359 3.061711 4.259119 4.695705 0.000000 36 H 9.956962 2.504803 4.744240 4.525660 1.777798 37 H 9.003739 2.489248 4.906694 4.832542 1.774855 38 H 8.728111 4.038494 2.561577 3.504906 3.445338 39 H 10.466147 4.293034 4.513014 4.671300 3.443489 40 H 13.937596 4.519609 6.127587 4.697425 6.465870 41 H 12.944980 5.777850 6.578201 6.219785 5.491009 42 H 11.981612 4.679404 3.638708 2.536020 6.706050 43 H 6.620856 5.168318 4.627736 5.194637 5.928358 44 H 11.456317 6.865326 4.777286 5.185970 7.123362 45 H 4.587777 6.827826 5.989883 6.995753 6.632335 46 H 4.602265 5.587079 4.443334 5.919016 3.813184 47 H 2.673263 8.952482 7.774443 9.061455 8.130930 48 H 2.673062 8.064303 6.677441 8.280419 6.065663 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957406 4.798002 0.000000 39 H 3.080965 4.623825 2.397950 0.000000 40 H 4.991588 6.210263 5.991039 4.955543 0.000000 41 H 4.454870 6.225482 4.733095 2.503269 4.296827 42 H 6.209533 6.993041 4.582482 5.349184 4.207039 43 H 6.843921 5.658397 6.597536 8.271192 9.357614 44 H 7.145817 8.296360 3.770854 4.608784 6.600553 45 H 7.949318 6.662431 7.477689 9.249058 11.192629 46 H 5.524777 4.943698 4.330763 5.920587 9.461810 47 H 9.685523 8.461786 8.850740 10.690523 13.297026 48 H 7.831956 7.198462 6.433475 8.000936 11.896706 41 42 43 44 45 41 H 0.000000 42 H 6.131420 0.000000 43 H 10.429485 7.500967 0.000000 44 H 5.513179 4.167609 9.336355 0.000000 45 H 11.601481 9.300132 2.270617 10.388454 0.000000 46 H 8.400347 8.003047 4.771632 7.640061 4.294486 47 H 13.148712 11.257255 4.706576 11.657792 2.462448 48 H 10.447325 10.234833 6.321889 9.311230 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893677 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986262663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000002 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3359 2951. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003190 -0.000001768 2 9 0.000000281 -0.000002370 -0.000000428 3 9 -0.000000186 0.000001257 -0.000000158 4 8 -0.000000294 0.000001499 0.000000676 5 7 -0.000000381 -0.000000968 0.000002380 6 7 -0.000000204 -0.000000470 -0.000001186 7 7 -0.000000562 -0.000000004 0.000003855 8 7 -0.000000196 -0.000000856 0.000005372 9 7 -0.000000302 0.000002796 -0.000000055 10 6 0.000000018 -0.000000009 0.000000119 11 6 0.000000149 -0.000000374 -0.000001590 12 6 0.000000176 -0.000001392 0.000001327 13 6 -0.000000220 0.000000330 0.000000146 14 6 0.000000043 0.000001043 -0.000002807 15 6 0.000000406 -0.000000921 -0.000001997 16 6 0.000000502 -0.000000802 -0.000000458 17 6 -0.000000266 0.000001908 0.000000346 18 6 0.000000387 -0.000001081 -0.000001409 19 6 -0.000000140 -0.000000617 -0.000000453 20 6 -0.000000057 0.000002271 0.000000165 21 6 0.000000385 -0.000002147 0.000003745 22 6 0.000000382 -0.000002704 -0.000001637 23 6 -0.000000130 0.000000933 0.000000057 24 6 0.000000092 -0.000000325 -0.000001127 25 6 0.000000108 -0.000000263 0.000004472 26 6 0.000000214 -0.000001129 -0.000001425 27 6 -0.000000070 0.000001350 -0.000000642 28 6 0.000000136 -0.000000191 -0.000001424 29 6 -0.000000060 0.000002055 -0.000000198 30 6 0.000000019 0.000001311 -0.000000557 31 6 -0.000000472 0.000001961 -0.000000290 32 1 0.000000284 -0.000001443 -0.000002112 33 1 -0.000000029 -0.000001386 0.000001585 34 1 0.000000206 -0.000002608 0.000000818 35 1 -0.000000069 0.000001990 -0.000002404 36 1 0.000000052 0.000001456 -0.000002853 37 1 0.000000213 0.000000669 -0.000004089 38 1 -0.000000232 0.000001502 0.000001725 39 1 -0.000000388 0.000002838 0.000000528 40 1 0.000000232 -0.000001606 -0.000000525 41 1 -0.000000425 0.000003437 0.000000437 42 1 0.000000118 -0.000003098 0.000003057 43 1 0.000000577 -0.000003661 -0.000001666 44 1 -0.000000585 0.000001097 0.000005851 45 1 0.000000362 -0.000002372 -0.000001802 46 1 -0.000000227 0.000001904 -0.000000388 47 1 0.000000161 -0.000000952 -0.000001341 48 1 -0.000000401 0.000003334 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005851 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000145 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 DE= 2.68D-11 DEPred=-2.34D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00081 0.00276 0.00421 0.00540 0.00663 Eigenvalues --- 0.00920 0.01011 0.01294 0.01514 0.01525 Eigenvalues --- 0.01624 0.01857 0.01966 0.02093 0.02112 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02199 Eigenvalues --- 0.02202 0.02209 0.02221 0.02239 0.02256 Eigenvalues --- 0.02273 0.02280 0.02294 0.02358 0.02498 Eigenvalues --- 0.02512 0.02794 0.02809 0.02943 0.04085 Eigenvalues --- 0.04897 0.05218 0.05368 0.05643 0.05657 Eigenvalues --- 0.05726 0.05802 0.06365 0.06739 0.07091 Eigenvalues --- 0.07918 0.08311 0.08403 0.09264 0.12595 Eigenvalues --- 0.14598 0.14939 0.15865 0.15949 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16029 0.16066 0.16148 0.16315 0.17250 Eigenvalues --- 0.17786 0.20006 0.20481 0.21609 0.22022 Eigenvalues --- 0.22514 0.22777 0.23437 0.24000 0.24127 Eigenvalues --- 0.24422 0.24464 0.24905 0.25000 0.25277 Eigenvalues --- 0.25471 0.25869 0.26103 0.26961 0.27860 Eigenvalues --- 0.28392 0.29433 0.30032 0.30781 0.31701 Eigenvalues --- 0.32985 0.33433 0.34005 0.34382 0.34559 Eigenvalues --- 0.34577 0.34643 0.34764 0.35045 0.35186 Eigenvalues --- 0.35475 0.35499 0.35528 0.35606 0.35640 Eigenvalues --- 0.35717 0.35809 0.35951 0.36127 0.36322 Eigenvalues --- 0.37240 0.39810 0.40751 0.42201 0.42566 Eigenvalues --- 0.43021 0.43501 0.44616 0.46084 0.46465 Eigenvalues --- 0.46757 0.46998 0.47398 0.47536 0.47701 Eigenvalues --- 0.48215 0.49190 0.50355 0.50721 0.52533 Eigenvalues --- 0.53183 0.53348 0.54825 0.56882 0.60871 Eigenvalues --- 0.64363 0.66550 1.29627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.63984049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.12845069D-04 Quartic linear search produced a step of -0.65726. Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 -0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 -0.00001 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00001 0.00000 -0.00000 -0.81476 D7 1.30804 0.00000 -0.00001 0.00000 -0.00000 1.30803 D8 3.02884 0.00000 0.00001 0.00000 0.00001 3.02886 D9 0.01448 0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02082 0.00000 0.00001 -0.00000 0.00001 -1.02081 D11 1.05554 0.00000 0.00001 -0.00000 0.00001 1.05555 D12 3.12569 0.00000 0.00001 -0.00000 0.00001 3.12570 D13 1.96471 0.00000 0.00003 -0.00000 0.00003 1.96474 D14 -2.24211 0.00000 0.00003 -0.00000 0.00003 -2.24208 D15 -0.17196 0.00000 0.00003 -0.00000 0.00003 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 0.00000 -0.00000 3.12770 D18 -3.01884 -0.00000 -0.00001 -0.00000 -0.00001 -3.01886 D19 0.12923 -0.00000 -0.00001 -0.00000 -0.00002 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00001 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00734 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92124 0.00000 0.00001 -0.00000 0.00001 -0.92123 D31 1.23033 0.00000 0.00001 -0.00000 0.00001 1.23034 D32 -3.00302 -0.00000 0.00001 -0.00000 0.00001 -3.00302 D33 -2.98726 0.00000 0.00001 -0.00000 0.00001 -2.98725 D34 -0.83569 0.00000 0.00001 -0.00000 0.00001 -0.83569 D35 1.21414 0.00000 0.00001 -0.00000 0.00001 1.21415 D36 1.17268 0.00000 0.00001 -0.00000 0.00001 1.17269 D37 -2.95894 0.00000 0.00001 -0.00000 0.00001 -2.95893 D38 -0.90910 -0.00000 0.00001 -0.00000 0.00001 -0.90910 D39 1.29165 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 -0.00000 0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 -0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00001 -0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00001 -0.00000 0.00000 0.10376 D50 1.18534 0.00000 0.00001 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00001 -0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00001 -0.00000 0.00000 -0.93339 D53 2.21032 0.00000 0.00001 -0.00000 0.00001 2.21032 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99299 -0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05963 0.00000 -0.00000 -0.00000 -0.00000 -1.05963 D58 3.12278 0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 -0.00000 -0.00000 1.02958 D60 -3.12667 0.00000 -0.00000 -0.00000 -0.00000 -3.12667 D61 1.05574 0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03746 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 -0.00001 -0.00000 -0.00001 1.86219 D64 -1.28075 0.00000 -0.00000 0.00000 -0.00000 -1.28076 D65 -2.25825 -0.00000 -0.00001 -0.00000 -0.00001 -2.25826 D66 0.88199 0.00000 -0.00000 0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 -0.00001 -0.00000 -0.00001 -0.17274 D68 2.96750 0.00000 -0.00000 0.00000 -0.00000 2.96750 D69 0.00807 0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13249 0.00000 0.00000 -0.00000 0.00000 -3.13249 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00705 D89 -2.95474 -0.00000 -0.00000 0.00000 -0.00000 -2.95474 D90 0.18701 -0.00000 -0.00000 0.00000 0.00000 0.18701 D91 0.19559 -0.00000 -0.00000 0.00000 0.00000 0.19559 D92 -2.94585 0.00000 0.00000 0.00000 0.00000 -2.94584 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 -0.00000 0.00000 0.00000 0.00000 -3.11965 D105 3.13474 -0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.308245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752666 -1.558264 2.612192 2 9 0 -3.552798 -0.913484 1.744691 3 9 0 -6.942273 -0.983775 -1.480284 4 8 0 -0.784727 0.299801 -1.228683 5 7 0 -2.195086 2.003852 0.780043 6 7 0 1.567062 -1.040567 0.239577 7 7 0 -1.987672 2.740477 -0.330782 8 7 0 -3.818709 3.468482 0.763993 9 7 0 8.690408 0.793385 -1.725985 10 6 0 -1.505636 -0.182739 -0.121260 11 6 0 -0.868712 -1.542328 0.286347 12 6 0 -1.380654 0.832183 1.040505 13 6 0 -2.976781 -0.398525 -0.489473 14 6 0 -0.781414 -2.492653 -0.910487 15 6 0 0.496270 -1.355255 0.897791 16 6 0 -3.934131 -0.758534 0.456864 17 6 0 -3.422975 -0.244134 -1.802619 18 6 0 2.665674 -0.935738 1.068864 19 6 0 -5.270530 -0.961040 0.160295 20 6 0 -4.755763 -0.438701 -2.154004 21 6 0 -3.296033 2.440588 1.410785 22 6 0 2.411263 -1.178434 2.391190 23 6 0 -5.654891 -0.793802 -1.161581 24 6 0 3.970061 -0.574374 0.482548 25 6 0 -2.984943 3.607714 -0.295432 26 6 0 5.154752 -0.667871 1.224752 27 6 0 4.028582 -0.127894 -0.843756 28 6 0 6.371126 -0.314958 0.662394 29 6 0 5.240765 0.226004 -1.417028 30 6 0 6.415556 0.134383 -0.662842 31 6 0 7.675688 0.499451 -1.251998 32 1 0 -1.522903 -1.974273 1.051109 33 1 0 -0.335064 1.139778 1.120137 34 1 0 -1.708666 0.407009 1.988990 35 1 0 -0.118683 -2.072784 -1.667813 36 1 0 -1.769875 -2.649076 -1.348408 37 1 0 -0.384394 -3.458550 -0.591170 38 1 0 -1.020717 1.236769 -1.346066 39 1 0 -2.697590 0.027157 -2.560604 40 1 0 -5.980164 -1.235960 0.930334 41 1 0 -5.099536 -0.319834 -3.174290 42 1 0 -3.663232 1.988288 2.321572 43 1 0 3.089878 -1.147477 3.230599 44 1 0 -3.107209 4.364435 -1.056849 45 1 0 5.132890 -1.030701 2.246646 46 1 0 3.110561 -0.060639 -1.415563 47 1 0 7.286365 -0.390411 1.238565 48 1 0 5.283792 0.573836 -2.443032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439067 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535229 4.239721 6.294938 0.000000 5 N 4.973398 3.359282 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681585 3.079494 4.869738 7 N 5.886402 4.484265 6.303925 2.865345 1.348914 8 N 7.041412 4.498233 5.883538 4.818334 2.186676 9 N 9.346538 12.839590 15.735291 9.501006 11.235630 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349890 2.386590 3.818167 12 C 3.568682 2.874272 6.370533 2.405780 1.450499 13 C 4.987394 2.363994 4.129085 2.416442 2.827391 14 C 3.954206 4.150219 6.368482 2.810527 5.007487 15 C 1.745315 4.160210 7.818258 2.983631 4.305910 16 C 5.220255 1.352006 3.584996 3.725572 3.280168 17 C 6.217192 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255128 9.940478 4.325569 5.687846 19 C 6.530495 2.337343 2.342379 4.862243 4.316600 20 C 7.369724 4.107598 2.351984 4.143758 4.596930 21 C 5.816027 3.380417 5.777509 4.225686 1.341887 22 C 1.715825 6.004846 10.124961 5.050051 5.825906 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635536 11.095015 5.128402 6.689154 25 C 7.007948 4.992574 6.176253 4.080956 2.086359 26 C 4.700654 8.726516 12.399799 6.498703 7.833006 27 C 4.972038 8.049505 11.022584 4.847580 6.776068 28 C 6.075740 10.000694 13.501296 7.427001 8.875287 29 C 6.289774 9.413907 12.243120 6.028886 7.954856 30 C 6.757161 10.308362 13.429449 7.224377 8.928605 31 C 8.191117 11.707068 14.694790 8.462803 10.189435 32 H 2.790745 2.393074 6.062888 3.303600 4.043611 33 H 3.269375 3.867785 7.411267 2.534702 2.078935 34 H 3.210737 2.281273 6.431235 3.349415 2.061084 35 H 4.398001 4.978182 6.912487 2.503120 5.188681 36 H 4.820730 3.969679 5.435468 3.111387 5.134282 37 H 3.894292 4.687472 7.065466 3.833001 5.915798 38 H 5.159932 4.537378 6.325635 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346783 3.914046 40 H 6.947195 2.580557 2.607744 5.832022 4.984555 41 H 8.322580 5.190490 2.589624 4.773563 5.428821 42 H 5.671212 2.960619 5.834327 4.872484 2.128852 43 H 2.452291 6.810860 11.084370 6.082136 6.623212 44 H 7.964852 5.991961 6.594722 4.684517 3.127058 45 H 4.426998 8.700970 12.637316 6.990446 8.065895 46 H 4.901567 7.423941 10.095338 3.916390 6.101860 47 H 6.777901 10.863573 14.498219 8.467953 9.789823 48 H 7.115634 9.891131 12.362431 6.194890 8.268420 6 7 8 9 10 6 N 0.000000 7 N 5.220894 0.000000 8 N 7.043654 2.254157 0.000000 9 N 7.613729 10.943452 13.032043 0.000000 10 C 3.210536 2.970092 4.411960 10.367607 0.000000 11 C 2.487357 4.469378 5.834282 10.043994 1.555731 12 C 3.582975 2.427032 3.601478 10.444197 1.547703 13 C 4.646530 3.294974 4.151357 11.792918 1.531801 14 C 2.991076 5.401552 6.896679 10.058752 2.546190 15 C 1.295712 4.945136 6.473437 8.868187 2.533946 16 C 5.512701 4.080706 4.239731 12.905513 2.561904 17 C 5.450261 3.624128 4.530743 12.157976 2.550868 18 C 1.380455 6.093209 7.844573 6.862832 4.402639 19 C 6.838514 4.971875 4.700309 14.196614 3.854796 20 C 6.787458 4.592780 4.965768 13.509284 3.841990 21 C 6.094249 2.198818 1.322156 12.499095 3.526263 22 C 2.315410 6.489809 7.940664 7.763174 4.758772 23 C 7.360756 5.160411 5.024586 14.443867 4.321109 24 C 2.459833 6.866172 8.780025 5.387955 5.522791 25 C 6.527902 1.322082 1.355335 12.094658 4.072618 26 C 3.739117 8.065404 9.891649 4.831457 6.812332 27 C 2.840011 6.684759 8.780590 4.833188 5.581449 28 C 4.876917 8.954976 10.870027 3.508823 7.916753 29 C 4.224292 7.729994 9.866336 3.509617 6.881861 30 C 5.069790 8.804331 10.857821 2.596056 7.946016 31 C 6.473930 9.962498 12.041617 1.157893 9.275811 32 H 3.328404 4.935028 5.914114 10.940014 2.141108 33 H 3.024462 2.720022 4.205412 9.469928 2.158785 34 H 3.985764 3.302160 3.914782 11.049482 2.200495 35 H 2.746879 5.333690 7.092919 9.263822 2.808511 36 H 4.030402 5.489105 6.788555 11.018649 2.767406 37 H 3.216358 6.408294 7.849507 10.085573 3.494129 38 H 3.794354 2.055952 4.154715 9.728663 1.936569 39 H 5.212322 3.583042 4.914527 11.444221 2.723089 40 H 7.581288 5.774292 5.179897 15.046592 4.715562 41 H 7.524457 5.209100 5.612658 13.910406 4.717616 42 H 6.392546 3.226186 2.154345 13.054614 3.916121 43 H 3.358067 7.319913 8.667168 7.726617 5.769265 44 H 7.262477 2.101851 2.150449 12.344388 4.910922 45 H 4.091889 8.459747 10.127785 5.636046 7.099017 46 H 2.466199 5.917346 8.075887 5.653354 4.795769 47 H 5.842183 9.913277 11.766008 3.487301 8.898962 48 H 4.859709 7.875921 10.075690 3.488178 7.215218 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849213 4.492097 17 C 3.545892 3.662362 1.395449 3.581841 4.887462 18 C 3.670446 4.415781 5.878292 4.268985 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827116 20 C 4.720431 4.817821 2.436607 4.643329 6.143075 21 C 4.797903 2.528389 3.431249 6.004040 5.390098 22 C 3.914207 4.499507 6.159342 4.777178 2.434893 23 C 5.056114 5.075639 2.789309 5.167197 6.510992 24 C 4.938538 5.560564 7.016721 5.310071 3.584610 25 C 5.598200 3.473046 4.010944 6.515238 6.178486 26 C 6.158522 6.707879 8.314622 6.567126 4.720260 27 C 5.221230 5.807927 7.019535 5.360279 4.125121 28 C 7.352762 7.845317 9.418979 7.640363 5.970893 29 C 6.584391 7.088731 8.293278 6.626788 5.510807 30 C 7.534779 8.010569 9.409041 7.665444 6.300202 31 C 8.918641 9.347921 10.717412 8.977299 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117486 33 H 2.858964 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723311 38 H 3.226648 2.447236 2.689633 3.762391 3.748963 39 H 3.730042 3.917956 2.132777 3.569883 4.906353 40 H 5.160961 5.044288 3.425997 5.656403 6.477614 41 H 5.600925 5.737745 3.423524 5.337801 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949238 5.357352 7.155712 5.826233 3.494563 44 H 6.457933 4.456084 4.798408 7.242265 7.037082 45 H 6.334332 6.881233 8.582119 6.861762 4.839731 46 H 4.574551 5.196192 6.166648 4.617062 3.723191 47 H 8.290893 8.755066 10.407610 8.609698 6.866763 48 H 7.055563 7.524402 8.543943 6.966978 6.148403 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398752 4.189251 6.859916 4.127159 4.809245 22 C 6.646950 7.245639 1.368274 8.002130 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254290 9.116459 25 C 4.531118 4.159354 7.377923 5.128851 4.792032 26 C 9.121713 9.106148 2.508298 10.483583 10.473147 27 C 8.092843 7.513896 2.483595 9.390193 8.886960 28 C 10.316847 10.099789 3.779016 11.670377 11.478461 29 C 9.415917 8.685051 3.763031 10.695062 10.045672 30 C 10.448304 9.911563 4.266800 11.766143 11.284962 31 C 11.802145 11.137165 5.704946 13.104663 12.499389 32 H 2.764990 3.840237 4.315443 3.983077 4.804385 33 H 4.122717 4.471344 3.648948 5.449179 5.723126 34 H 2.942549 4.211787 4.667382 4.231142 5.211950 35 H 4.560608 3.778952 4.066315 5.578484 4.940558 36 H 3.393694 2.953437 5.334119 4.168961 3.801351 37 H 4.581385 4.586181 4.292226 5.538644 5.538123 38 H 3.964817 2.858734 4.913365 5.016014 4.172593 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330999 4.695784 7.083379 3.994128 5.207176 43 H 7.561850 8.280493 2.213115 8.908307 9.542033 44 H 5.405547 4.679187 8.120140 5.875549 5.195343 45 H 9.245986 9.498319 2.735570 10.610790 10.839817 46 H 7.322617 6.547563 2.671348 8.575357 7.909948 47 H 11.253714 11.133740 4.655852 12.616017 12.510983 48 H 9.754728 8.768524 4.633225 10.978473 10.094624 21 22 23 24 25 21 C 0.000000 22 C 6.828744 0.000000 23 C 4.758420 8.822299 0.000000 24 C 7.921348 2.537254 9.766832 0.000000 25 C 2.090488 7.697025 5.220362 8.152742 0.000000 26 C 9.006270 3.024564 11.070629 1.401107 9.319132 27 C 8.082701 3.766196 9.711544 1.400661 7.965235 28 C 10.080035 4.406229 12.172973 2.421726 10.190232 29 C 9.261633 4.947834 10.946258 2.421504 8.964163 30 C 10.194778 5.204322 12.116351 2.791899 10.028380 31 C 11.455877 6.618331 13.393469 4.230062 11.145644 32 H 4.771201 4.231647 4.833512 5.696985 5.925312 33 H 3.247141 3.812084 6.102911 4.677492 3.887983 34 H 2.643767 4.432742 5.190447 5.956544 4.134245 35 H 6.320115 4.865798 5.704530 4.856657 6.508989 36 H 5.987236 5.799077 4.309326 6.372100 6.460075 37 H 6.876431 4.680715 5.933328 5.332225 7.535410 38 H 3.771800 5.619499 5.062887 5.615330 3.253214 39 H 4.685586 7.216238 3.372961 7.353923 4.246642 40 H 4.577379 8.517831 2.162733 9.982243 5.825378 41 H 5.647607 9.387430 2.141042 9.782374 5.308951 42 H 1.081177 6.850727 4.882529 8.259323 3.151401 43 H 7.547569 1.079854 9.792206 2.941931 8.482228 44 H 3.134655 8.547859 5.754047 8.766375 1.080431 45 H 9.153975 2.729464 11.315845 2.161584 9.688977 46 H 7.435647 4.028629 8.799726 2.146040 7.201853 47 H 10.955883 5.071109 13.168125 3.406358 11.128249 48 H 9.589061 5.889956 11.098078 3.406361 9.065793 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149684 8.075898 7.528620 8.390661 33 H 5.780711 4.950280 6.877410 6.193711 7.054127 34 H 6.988986 6.420793 8.219741 7.741338 8.550411 35 H 6.176555 4.654189 7.115999 5.837037 6.969780 36 H 7.648319 6.342959 8.704443 7.577590 8.672885 37 H 6.462785 5.534566 7.555835 6.774983 7.691139 38 H 6.955083 5.254525 7.815441 6.342936 7.548524 39 H 8.744785 6.943558 9.630492 8.022767 9.309266 40 H 11.153284 10.224979 12.388479 11.556673 12.572586 41 H 11.163472 9.422884 12.095299 10.502748 11.794534 42 H 9.274429 8.582630 10.428143 9.816514 10.673597 43 H 2.918416 4.303613 4.249160 5.302189 5.278464 44 H 9.939306 8.434805 10.709405 9.324431 10.427447 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379093 3.333622 0.000000 34 H 9.928678 2.566054 1.782873 0.000000 35 H 8.218365 3.061711 4.259112 4.695703 0.000000 36 H 9.956967 2.504803 4.744240 4.525663 1.777798 37 H 9.003743 2.489249 4.906691 4.832542 1.774855 38 H 8.728113 4.038494 2.561579 3.504907 3.445334 39 H 10.466156 4.293028 4.513016 4.671302 3.443485 40 H 13.937594 4.519609 6.127586 4.697424 6.465879 41 H 12.944990 5.777843 6.578203 6.219787 5.491011 42 H 11.981576 4.679421 3.638698 2.536018 6.706066 43 H 6.620855 5.168318 4.627721 5.194616 5.928364 44 H 11.456311 6.865329 4.777287 5.185970 7.123367 45 H 4.587777 6.827827 5.989868 6.995733 6.632341 46 H 4.602265 5.587079 4.443322 5.919005 3.813185 47 H 2.673263 8.952483 7.774424 9.061434 8.130937 48 H 2.673062 8.064303 6.677425 8.280406 6.065666 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080957 4.623819 2.397951 0.000000 40 H 4.991602 6.210275 5.991035 4.955543 0.000000 41 H 4.454868 6.225481 4.733094 2.503269 4.296828 42 H 6.209565 6.993060 4.582493 5.349219 4.207076 43 H 6.843924 5.658404 6.597536 8.271190 9.357601 44 H 7.145824 8.296365 3.770861 4.608801 6.600544 45 H 7.949322 6.662437 7.477692 9.249061 11.192621 46 H 5.524778 4.943696 4.330769 5.920595 9.461812 47 H 9.685529 8.461793 8.850742 10.690528 13.297020 48 H 7.831959 7.198463 6.433479 8.000947 11.896708 41 42 43 44 45 41 H 0.000000 42 H 6.131467 0.000000 43 H 10.429481 7.500923 0.000000 44 H 5.513193 4.167609 9.336341 0.000000 45 H 11.601483 9.300090 2.270617 10.388446 0.000000 46 H 8.400356 8.003034 4.771631 7.640067 4.294486 47 H 13.148718 11.257210 4.706575 11.657781 2.462448 48 H 10.447339 10.234812 6.321888 9.311233 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985811634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals 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-118391.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1537 404. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000457 -0.000003139 -0.000001870 2 9 0.000000292 -0.000002435 -0.000000510 3 9 -0.000000139 0.000001241 -0.000000140 4 8 -0.000000182 0.000001415 0.000000601 5 7 -0.000000093 -0.000001161 0.000002815 6 7 0.000000113 -0.000000151 -0.000001360 7 7 -0.000000188 0.000000313 0.000003814 8 7 -0.000000265 -0.000001320 0.000004823 9 7 -0.000000300 0.000002732 -0.000000126 10 6 -0.000000021 0.000000001 0.000000108 11 6 0.000000141 -0.000000447 -0.000001646 12 6 0.000000126 -0.000001360 0.000001363 13 6 -0.000000053 0.000000360 0.000000014 14 6 0.000000058 0.000001043 -0.000002814 15 6 0.000000241 -0.000001082 -0.000001605 16 6 0.000000130 -0.000000865 -0.000000266 17 6 -0.000000223 0.000001909 0.000000302 18 6 0.000000205 -0.000001128 -0.000001419 19 6 0.000000098 -0.000000639 -0.000000316 20 6 -0.000000269 0.000002249 0.000000231 21 6 0.000000045 -0.000002021 0.000003555 22 6 0.000000422 -0.000002772 -0.000001646 23 6 -0.000000097 0.000000962 -0.000000088 24 6 0.000000099 -0.000000291 -0.000001126 25 6 -0.000000283 0.000000123 0.000004877 26 6 0.000000204 -0.000001126 -0.000001390 27 6 -0.000000132 0.000001314 -0.000000584 28 6 0.000000112 -0.000000365 -0.000001090 29 6 -0.000000258 0.000002110 -0.000000350 30 6 -0.000000123 0.000001263 -0.000000593 31 6 -0.000000153 0.000002119 -0.000000344 32 1 0.000000282 -0.000001423 -0.000002098 33 1 0.000000042 -0.000001405 0.000001566 34 1 0.000000229 -0.000002589 0.000000839 35 1 -0.000000071 0.000002004 -0.000002400 36 1 0.000000019 0.000001488 -0.000002861 37 1 0.000000183 0.000000673 -0.000004045 38 1 -0.000000279 0.000001543 0.000001750 39 1 -0.000000366 0.000002894 0.000000521 40 1 0.000000217 -0.000001623 -0.000000565 41 1 -0.000000419 0.000003460 0.000000428 42 1 0.000000132 -0.000003152 0.000003014 43 1 0.000000528 -0.000003728 -0.000001710 44 1 -0.000000488 0.000001038 0.000005857 45 1 0.000000385 -0.000002364 -0.000001859 46 1 -0.000000187 0.000001944 -0.000000379 47 1 0.000000207 -0.000000978 -0.000001360 48 1 -0.000000382 0.000003361 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001606 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 0.000000056 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= -1.82D-12 DEPred=-5.31D-11 R= 3.43D-02 Trust test= 3.43D-02 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00256 0.00348 0.00488 0.00589 Eigenvalues --- 0.00923 0.01006 0.01297 0.01514 0.01530 Eigenvalues --- 0.01628 0.01853 0.01962 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02257 Eigenvalues --- 0.02273 0.02280 0.02295 0.02359 0.02489 Eigenvalues --- 0.02513 0.02798 0.02819 0.02893 0.04098 Eigenvalues --- 0.04895 0.05202 0.05372 0.05643 0.05647 Eigenvalues --- 0.05731 0.05805 0.06407 0.06688 0.07230 Eigenvalues --- 0.07892 0.08318 0.08397 0.09268 0.12630 Eigenvalues --- 0.14547 0.14981 0.15874 0.15960 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16028 0.16069 0.16150 0.16297 0.17246 Eigenvalues --- 0.17697 0.20089 0.20425 0.21652 0.22034 Eigenvalues --- 0.22506 0.22778 0.23423 0.23981 0.24094 Eigenvalues --- 0.24366 0.24424 0.24905 0.24999 0.25252 Eigenvalues --- 0.25455 0.25864 0.26094 0.26954 0.27863 Eigenvalues --- 0.28374 0.29445 0.30162 0.30795 0.31770 Eigenvalues --- 0.33033 0.33310 0.33996 0.34377 0.34551 Eigenvalues --- 0.34572 0.34633 0.34747 0.35067 0.35214 Eigenvalues --- 0.35475 0.35499 0.35531 0.35611 0.35645 Eigenvalues --- 0.35720 0.35800 0.35948 0.36117 0.36300 Eigenvalues --- 0.37247 0.39952 0.40719 0.42225 0.42575 Eigenvalues --- 0.43069 0.43510 0.44554 0.46102 0.46404 Eigenvalues --- 0.46759 0.47015 0.47401 0.47551 0.47714 Eigenvalues --- 0.48256 0.49087 0.50426 0.50911 0.52528 Eigenvalues --- 0.53189 0.53434 0.54823 0.56897 0.60931 Eigenvalues --- 0.64116 0.66809 1.29649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.45388226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77644 0.22356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 -0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 -0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 0.00000 -0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 -0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 -0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10322 0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 -0.00000 3.02885 D9 0.01448 -0.00000 0.00000 -0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00001 0.00000 -0.00000 1.96473 D14 -2.24208 -0.00000 -0.00001 0.00000 -0.00000 -2.24209 D15 -0.17193 -0.00000 -0.00001 0.00000 -0.00000 -0.17194 D16 -0.02037 0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 -0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 -0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92124 D31 1.23034 -0.00000 -0.00000 -0.00000 -0.00000 1.23033 D32 -3.00302 0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 -0.00000 -0.00000 -2.98726 D34 -0.83569 -0.00000 -0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 -0.00000 -0.00000 1.21414 D36 1.17269 0.00000 -0.00000 -0.00000 -0.00000 1.17268 D37 -2.95893 -0.00000 -0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 -0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 -0.00000 0.00000 0.00000 -2.94396 D43 1.25876 0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 -0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 0.00000 -0.00000 -3.03995 D49 0.10376 -0.00000 -0.00000 0.00000 -0.00000 0.10376 D50 1.18535 0.00000 -0.00000 0.00000 -0.00000 1.18534 D51 -1.95413 0.00000 -0.00000 0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 -0.00000 0.00000 -0.00000 -0.93339 D53 2.21032 -0.00000 -0.00000 0.00000 -0.00000 2.21032 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 -0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 -0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12667 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28076 -0.00000 0.00000 -0.00000 -0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 -0.00000 -0.00000 -2.25826 D66 0.88198 -0.00000 0.00000 -0.00000 -0.00000 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17275 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96749 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13249 -0.00000 -0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D89 -2.95474 0.00000 0.00000 -0.00001 -0.00001 -2.95474 D90 0.18701 0.00000 -0.00000 -0.00001 -0.00001 0.18700 D91 0.19559 0.00000 -0.00000 -0.00001 -0.00001 0.19559 D92 -2.94584 -0.00000 -0.00000 -0.00001 -0.00001 -2.94585 D93 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 -0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00201 -0.00000 -0.00000 -0.00000 -0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.055374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558257 2.612194 2 9 0 -3.552802 -0.913489 1.744688 3 9 0 -6.942267 -0.983781 -1.480297 4 8 0 -0.784725 0.299812 -1.228675 5 7 0 -2.195095 2.003854 0.780051 6 7 0 1.567063 -1.040562 0.239579 7 7 0 -1.987679 2.740482 -0.330771 8 7 0 -3.818727 3.468475 0.763995 9 7 0 8.690412 0.793364 -1.725996 10 6 0 -1.505636 -0.182733 -0.121255 11 6 0 -0.868710 -1.542322 0.286351 12 6 0 -1.380660 0.832187 1.040514 13 6 0 -2.976780 -0.398522 -0.489473 14 6 0 -0.781411 -2.492645 -0.910484 15 6 0 0.496272 -1.355247 0.897794 16 6 0 -3.934131 -0.758537 0.456861 17 6 0 -3.422970 -0.244129 -1.802620 18 6 0 2.665677 -0.935734 1.068865 19 6 0 -5.270529 -0.961046 0.160287 20 6 0 -4.755756 -0.438699 -2.154009 21 6 0 -3.296049 2.440582 1.410788 22 6 0 2.411266 -1.178429 2.391191 23 6 0 -5.654886 -0.793805 -1.161590 24 6 0 3.970064 -0.574373 0.482547 25 6 0 -2.984955 3.607714 -0.295425 26 6 0 5.154755 -0.667864 1.224752 27 6 0 4.028585 -0.127906 -0.843761 28 6 0 6.371129 -0.314957 0.662391 29 6 0 5.240769 0.225988 -1.417036 30 6 0 6.415560 0.134372 -0.662848 31 6 0 7.675693 0.499435 -1.252008 32 1 0 -1.522900 -1.974269 1.051112 33 1 0 -0.335072 1.139784 1.120149 34 1 0 -1.708674 0.407009 1.988996 35 1 0 -0.118683 -2.072774 -1.667810 36 1 0 -1.769873 -2.649070 -1.348404 37 1 0 -0.384388 -3.458541 -0.591168 38 1 0 -1.020717 1.236779 -1.346056 39 1 0 -2.697584 0.027166 -2.560602 40 1 0 -5.980164 -1.235970 0.930323 41 1 0 -5.099526 -0.319830 -3.174296 42 1 0 -3.663251 1.988277 2.321571 43 1 0 3.089882 -1.147474 3.230600 44 1 0 -3.107220 4.364436 -1.056840 45 1 0 5.132892 -1.030684 2.246650 46 1 0 3.110565 -0.060655 -1.415569 47 1 0 7.286367 -0.390405 1.238564 48 1 0 5.283797 0.573810 -2.443043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439074 0.000000 3 F 8.734446 4.679096 0.000000 4 O 4.535226 4.239721 6.294938 0.000000 5 N 4.973399 3.359283 6.047378 2.987956 0.000000 6 N 2.561357 5.338026 8.681584 3.079493 4.869745 7 N 5.886401 4.484266 6.303926 2.865345 1.348914 8 N 7.041416 4.498230 5.883531 4.818332 2.186676 9 N 9.346539 12.839598 15.735287 9.501008 11.235650 10 C 3.803124 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118737 6.349890 2.386590 3.818167 12 C 3.568683 2.874273 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954207 4.150214 6.368477 2.810529 5.007486 15 C 1.745315 4.160213 7.818258 2.983629 4.305912 16 C 5.220260 1.352006 3.584996 3.725572 3.280168 17 C 6.217193 3.612242 3.610599 2.754201 3.637485 18 C 2.535547 6.255134 9.940479 4.325568 5.687855 19 C 6.530500 2.337343 2.342379 4.862244 4.316599 20 C 7.369726 4.107598 2.351984 4.143758 4.596929 21 C 5.816031 3.380415 5.777503 4.225685 1.341887 22 C 1.715825 6.004853 10.124964 5.050048 5.825913 23 C 7.475467 3.588807 1.339781 4.991890 4.854588 24 C 3.981841 7.635542 11.095014 5.128401 6.689167 25 C 7.007949 4.992573 6.176251 4.080954 2.086359 26 C 4.700654 8.726523 12.399799 6.498701 7.833015 27 C 4.972038 8.049512 11.022581 4.847583 6.776088 28 C 6.075740 10.000701 13.501295 7.427000 8.875299 29 C 6.289775 9.413915 12.243116 6.028889 7.954877 30 C 6.757161 10.308369 13.429446 7.224378 8.928623 31 C 8.191117 11.707076 14.694787 8.462804 10.189455 32 H 2.790745 2.393073 6.062890 3.303600 4.043609 33 H 3.269374 3.867785 7.411267 2.534702 2.078935 34 H 3.210741 2.281273 6.431235 3.349415 2.061084 35 H 4.398002 4.978178 6.912479 2.503121 5.188681 36 H 4.820730 3.969672 5.435462 3.111391 5.134281 37 H 3.894292 4.687468 7.065462 3.833002 5.915798 38 H 5.159930 4.537378 6.325635 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914045 40 H 6.947201 2.580557 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773563 5.428820 42 H 5.671219 2.960615 5.834319 4.872481 2.128852 43 H 2.452291 6.810868 11.084374 6.082133 6.623220 44 H 7.964852 5.991961 6.594720 4.684515 3.127058 45 H 4.426998 8.700976 12.637318 6.990443 8.065899 46 H 4.901567 7.423948 10.095335 3.916395 6.101883 47 H 6.777901 10.863580 14.498218 8.467951 9.789833 48 H 7.115634 9.891138 12.362427 6.194895 8.268445 6 7 8 9 10 6 N 0.000000 7 N 5.220899 0.000000 8 N 7.043661 2.254157 0.000000 9 N 7.613729 10.943471 13.032069 0.000000 10 C 3.210538 2.970092 4.411957 10.367612 0.000000 11 C 2.487357 4.469378 5.834280 10.043993 1.555731 12 C 3.582982 2.427032 3.601478 10.444213 1.547703 13 C 4.646530 3.294974 4.151352 11.792920 1.531801 14 C 2.991074 5.401553 6.896674 10.058746 2.546190 15 C 1.295712 4.945137 6.473439 8.868187 2.533947 16 C 5.512702 4.080707 4.239726 12.905516 2.561904 17 C 5.450258 3.624128 4.530736 12.157973 2.550868 18 C 1.380455 6.093215 7.844584 6.862832 4.402641 19 C 6.838514 4.971876 4.700303 14.196616 3.854796 20 C 6.787455 4.592781 4.965760 13.509279 3.841990 21 C 6.094256 2.198818 1.322156 12.499120 3.526260 22 C 2.315410 6.489812 7.940673 7.763174 4.758773 23 C 7.360755 5.160412 5.024579 14.443865 4.321109 24 C 2.459833 6.866182 8.780040 5.387955 5.522794 25 C 6.527907 1.322082 1.355335 12.094681 4.072617 26 C 3.739117 8.065410 9.891661 4.831458 6.812334 27 C 2.840010 6.684777 8.780612 4.833188 5.581454 28 C 4.876917 8.954985 10.870043 3.508823 7.916756 29 C 4.224291 7.730014 9.866361 3.509617 6.881866 30 C 5.069789 8.804346 10.857843 2.596056 7.946020 31 C 6.473930 9.962516 12.041642 1.157893 9.275816 32 H 3.328404 4.935027 5.914111 10.940013 2.141108 33 H 3.024472 2.720021 4.205413 9.469948 2.158786 34 H 3.985772 3.302160 3.914782 11.049499 2.200495 35 H 2.746878 5.333691 7.092915 9.263816 2.808511 36 H 4.030401 5.489106 6.788548 11.018643 2.767406 37 H 3.216354 6.408295 7.849503 10.085561 3.494129 38 H 3.794355 2.055953 4.154713 9.728670 1.936569 39 H 5.212319 3.583042 4.914520 11.444216 2.723089 40 H 7.581290 5.774294 5.179891 15.046596 4.715562 41 H 7.524454 5.209101 5.612649 13.910398 4.717616 42 H 6.392554 3.226186 2.154345 13.054640 3.916118 43 H 3.358067 7.319917 8.667179 7.726619 5.769267 44 H 7.262481 2.101851 2.150449 12.344410 4.910920 45 H 4.091890 8.459748 10.127792 5.636046 7.099018 46 H 2.466197 5.917368 8.075911 5.653354 4.795776 47 H 5.842184 9.913284 11.766022 3.487301 8.898964 48 H 4.859708 7.875946 10.075719 3.488178 7.215224 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063045 0.000000 15 C 1.507327 2.885847 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849208 4.492099 17 C 3.545892 3.662362 1.395449 3.581838 4.887461 18 C 3.670446 4.415789 5.878293 4.268983 2.216208 19 C 4.441822 4.372820 2.449471 4.862564 5.827118 20 C 4.720431 4.817821 2.436607 4.643325 6.143074 21 C 4.797901 2.528389 3.431244 6.004035 5.390100 22 C 3.914207 4.499513 6.159344 4.777177 2.434893 23 C 5.056114 5.075639 2.789309 5.167191 6.510992 24 C 4.938538 5.560575 7.016722 5.310068 3.584610 25 C 5.598198 3.473045 4.010941 6.515235 6.178487 26 C 6.158523 6.707887 8.314623 6.567125 4.720260 27 C 5.221229 5.807944 7.019537 5.360272 4.125121 28 C 7.352762 7.845327 9.418980 7.640360 5.970894 29 C 6.584389 7.088748 8.293280 6.626780 5.510807 30 C 7.534778 8.010583 9.409043 7.665438 6.300202 31 C 8.918640 9.347936 10.717413 8.977293 7.720465 32 H 1.095172 2.810078 2.640103 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185360 2.639272 34 H 2.721108 1.089949 2.898238 4.204141 3.026228 35 H 2.159321 4.167302 3.515724 1.090433 2.734106 36 H 2.170117 4.239996 2.694319 1.092382 3.443079 37 H 2.162523 4.697371 4.011802 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762392 3.748962 39 H 3.730042 3.917956 2.132777 3.569882 4.906351 40 H 5.160960 5.044289 3.425997 5.656398 6.477616 41 H 5.600925 5.737745 3.423524 5.337798 6.997639 42 H 4.941326 2.861446 3.751003 6.231360 5.523398 43 H 4.949238 5.357358 7.155715 5.826232 3.494563 44 H 6.457931 4.456084 4.798405 7.242263 7.037082 45 H 6.334333 6.881237 8.582120 6.861764 4.839732 46 H 4.574549 5.196212 6.166650 4.617052 3.723190 47 H 8.290894 8.755074 10.407611 8.609697 6.866764 48 H 7.055562 7.524421 8.543945 6.966968 6.148402 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630491 6.767228 0.000000 19 C 1.383808 2.789345 7.988086 0.000000 20 C 2.755722 1.391995 8.106271 2.427715 0.000000 21 C 3.398748 4.189245 6.859927 4.127153 4.809239 22 C 6.646955 7.245639 1.368274 8.002135 8.518935 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906382 7.745193 1.475051 9.254292 9.116456 25 C 4.531116 4.159350 7.377930 5.128849 4.792028 26 C 9.121717 9.106146 2.508299 10.483586 10.473145 27 C 8.092846 7.513894 2.483595 9.390195 8.886957 28 C 10.316850 10.099786 3.779016 11.670379 11.478458 29 C 9.415921 8.685048 3.763031 10.695063 10.045668 30 C 10.448308 9.911560 4.266800 11.766145 11.284958 31 C 11.802149 11.137162 5.704947 13.104664 12.499385 32 H 2.764990 3.840239 4.315443 3.983078 4.804387 33 H 4.122718 4.471344 3.648959 5.449180 5.723126 34 H 2.942549 4.211787 4.667392 4.231142 5.211950 35 H 4.560602 3.778946 4.066314 5.578476 4.940551 36 H 3.393687 2.953436 5.334118 4.168953 3.801347 37 H 4.581382 4.586179 4.292222 5.538640 5.538120 38 H 3.964817 2.858734 4.913366 5.016014 4.172592 39 H 3.354319 1.083662 6.547119 3.872964 2.149052 40 H 2.153685 3.871946 8.652162 1.082645 3.412904 41 H 3.838737 2.167502 8.870295 3.399977 1.083186 42 H 3.330992 4.695778 7.083392 3.994120 5.207168 43 H 7.561855 8.280494 2.213116 8.908313 9.542034 44 H 5.405546 4.679184 8.120146 5.875548 5.195340 45 H 9.245989 9.498318 2.735570 10.610793 10.839816 46 H 7.322621 6.547561 2.671348 8.575358 7.909945 47 H 11.253718 11.133737 4.655852 12.616020 12.510980 48 H 9.754731 8.768521 4.633225 10.978475 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828754 0.000000 23 C 4.758414 8.822302 0.000000 24 C 7.921363 2.537254 9.766832 0.000000 25 C 2.090488 7.697030 5.220359 8.152753 0.000000 26 C 9.006283 3.024564 11.070629 1.401107 9.319140 27 C 8.082722 3.766197 9.711543 1.400661 7.965254 28 C 10.080051 4.406229 12.172972 2.421726 10.190244 29 C 9.261657 4.947835 10.946256 2.421504 8.964185 30 C 10.194799 5.204323 12.116350 2.791899 10.028399 31 C 11.455900 6.618331 13.393468 4.230062 11.145665 32 H 4.771198 4.231647 4.833513 5.696984 5.925310 33 H 3.247142 3.812090 6.102911 4.677507 3.887983 34 H 2.643767 4.432751 5.190447 5.956557 4.134245 35 H 6.320112 4.865798 5.704522 4.856655 6.508987 36 H 5.987229 5.799076 4.309320 6.372097 6.460073 37 H 6.876428 4.680712 5.933325 5.332218 7.535408 38 H 3.771799 5.619498 5.062886 5.615333 3.253212 39 H 4.685582 7.216236 3.372961 7.353920 4.246638 40 H 4.577374 8.517837 2.162733 9.982247 5.825377 41 H 5.647601 9.387430 2.141042 9.782370 5.308946 42 H 1.081177 6.850740 4.882520 8.259340 3.151402 43 H 7.547581 1.079854 9.792210 2.941931 8.482235 44 H 3.134655 8.547863 5.754045 8.766385 1.080431 45 H 9.153983 2.729463 11.315846 2.161584 9.688980 46 H 7.435670 4.028630 8.799724 2.146040 7.201876 47 H 10.955897 5.071109 13.168125 3.406358 11.128258 48 H 9.589088 5.889957 11.098076 3.406361 9.065820 26 27 28 29 30 26 C 0.000000 27 C 2.416311 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806461 6.149683 8.075898 7.528619 8.390660 33 H 5.780720 4.950302 6.877423 6.193733 7.054145 34 H 6.988997 6.420810 8.219753 7.741355 8.550426 35 H 6.176555 4.654181 7.115998 5.837030 6.969776 36 H 7.648318 6.342953 8.704441 7.577583 8.672880 37 H 6.462782 5.534553 7.555829 6.774969 7.691129 38 H 6.955083 5.254534 7.815443 6.342945 7.548529 39 H 8.744781 6.943554 9.630488 8.022762 9.309262 40 H 11.153288 10.224982 12.388483 11.556676 12.572590 41 H 11.163468 9.422879 12.095294 10.502742 11.794527 42 H 9.274445 8.582652 10.428162 9.816538 10.673620 43 H 2.918415 4.303615 4.249161 5.302191 5.278466 44 H 9.939313 8.434824 10.709416 9.324453 10.427464 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799882 0.000000 33 H 8.379112 3.333621 0.000000 34 H 9.928695 2.566052 1.782873 0.000000 35 H 8.218360 3.061711 4.259117 4.695704 0.000000 36 H 9.956961 2.504802 4.744241 4.525661 1.777798 37 H 9.003732 2.489249 4.906693 4.832542 1.774855 38 H 8.728119 4.038494 2.561579 3.504908 3.445335 39 H 10.466151 4.293030 4.513016 4.671303 3.443480 40 H 13.937597 4.519610 6.127586 4.697424 6.465872 41 H 12.944984 5.777845 6.578203 6.219787 5.491003 42 H 11.981601 4.679416 3.638699 2.536018 6.706062 43 H 6.620856 5.168318 4.627727 5.194626 5.928363 44 H 11.456332 6.865327 4.777287 5.185970 7.123364 45 H 4.587777 6.827828 5.989872 6.995740 6.632344 46 H 4.602265 5.587077 4.443347 5.919024 3.813173 47 H 2.673263 8.952483 7.774435 9.061445 8.130937 48 H 2.673062 8.064301 6.677451 8.280425 6.065656 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957406 4.798000 0.000000 39 H 3.080960 4.623819 2.397950 0.000000 40 H 4.991593 6.210271 5.991035 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209556 6.993055 4.582491 5.349214 4.207069 43 H 6.843923 5.658401 6.597535 8.271188 9.357609 44 H 7.145823 8.296363 3.770859 4.608797 6.600543 45 H 7.949324 6.662439 7.477689 9.249058 11.192626 46 H 5.524769 4.943680 4.330781 5.920592 9.461814 47 H 9.685528 8.461789 8.850743 10.690524 13.297024 48 H 7.831950 7.198446 6.433491 8.000942 11.896710 41 42 43 44 45 41 H 0.000000 42 H 6.131460 0.000000 43 H 10.429482 7.500938 0.000000 44 H 5.513189 4.167609 9.336347 0.000000 45 H 11.601480 9.300101 2.270614 10.388447 0.000000 46 H 8.400351 8.003057 4.771633 7.640090 4.294486 47 H 13.148713 11.257228 4.706575 11.657789 2.462448 48 H 10.447331 10.234839 6.321891 9.311261 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618304 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2983336411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003123 -0.000001864 2 9 0.000000294 -0.000002406 -0.000000499 3 9 -0.000000140 0.000001262 -0.000000128 4 8 -0.000000210 0.000001382 0.000000581 5 7 -0.000000047 -0.000001202 0.000002852 6 7 0.000000096 -0.000000219 -0.000001363 7 7 -0.000000327 0.000000162 0.000003721 8 7 -0.000000106 -0.000001167 0.000004879 9 7 -0.000000292 0.000002773 -0.000000097 10 6 0.000000039 -0.000000019 0.000000138 11 6 0.000000138 -0.000000417 -0.000001644 12 6 0.000000077 -0.000001397 0.000001311 13 6 -0.000000091 0.000000345 0.000000042 14 6 0.000000057 0.000001014 -0.000002830 15 6 0.000000269 -0.000001087 -0.000001641 16 6 0.000000133 -0.000000873 -0.000000263 17 6 -0.000000245 0.000001917 0.000000273 18 6 0.000000174 -0.000001130 -0.000001389 19 6 0.000000058 -0.000000609 -0.000000371 20 6 -0.000000258 0.000002240 0.000000230 21 6 0.000000069 -0.000001986 0.000003515 22 6 0.000000436 -0.000002763 -0.000001623 23 6 -0.000000082 0.000000950 -0.000000042 24 6 0.000000099 -0.000000304 -0.000001135 25 6 -0.000000385 0.000000151 0.000004908 26 6 0.000000254 -0.000001144 -0.000001397 27 6 -0.000000121 0.000001341 -0.000000626 28 6 0.000000112 -0.000000329 -0.000001209 29 6 -0.000000169 0.000002119 -0.000000269 30 6 -0.000000041 0.000001294 -0.000000601 31 6 -0.000000315 0.000002052 -0.000000305 32 1 0.000000295 -0.000001427 -0.000002092 33 1 0.000000064 -0.000001410 0.000001557 34 1 0.000000232 -0.000002589 0.000000835 35 1 -0.000000065 0.000002004 -0.000002397 36 1 0.000000027 0.000001482 -0.000002859 37 1 0.000000187 0.000000674 -0.000004052 38 1 -0.000000274 0.000001552 0.000001772 39 1 -0.000000345 0.000002878 0.000000518 40 1 0.000000229 -0.000001606 -0.000000561 41 1 -0.000000417 0.000003453 0.000000423 42 1 0.000000155 -0.000003116 0.000003045 43 1 0.000000526 -0.000003699 -0.000001720 44 1 -0.000000493 0.000001027 0.000005867 45 1 0.000000376 -0.000002391 -0.000001853 46 1 -0.000000204 0.000001948 -0.000000377 47 1 0.000000188 -0.000000984 -0.000001361 48 1 -0.000000397 0.000003378 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005867 RMS 0.000001605 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 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= -1.09D-11 DEPred=-6.06D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00263 0.00368 0.00526 0.00584 Eigenvalues --- 0.00920 0.01010 0.01287 0.01514 0.01525 Eigenvalues --- 0.01628 0.01856 0.01963 0.02092 0.02112 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02202 0.02209 0.02222 0.02239 0.02257 Eigenvalues --- 0.02273 0.02280 0.02295 0.02359 0.02493 Eigenvalues --- 0.02513 0.02789 0.02824 0.02895 0.04087 Eigenvalues --- 0.04885 0.05215 0.05361 0.05642 0.05645 Eigenvalues --- 0.05724 0.05788 0.06337 0.06679 0.07087 Eigenvalues --- 0.07876 0.08294 0.08399 0.09263 0.12608 Eigenvalues --- 0.14546 0.14856 0.15859 0.15953 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16030 0.16066 0.16145 0.16307 0.17243 Eigenvalues --- 0.17745 0.19947 0.20433 0.21550 0.22022 Eigenvalues --- 0.22501 0.22768 0.23426 0.23983 0.24113 Eigenvalues --- 0.24369 0.24429 0.24906 0.24998 0.25250 Eigenvalues --- 0.25471 0.25821 0.26065 0.26975 0.27864 Eigenvalues --- 0.28315 0.29451 0.30190 0.30762 0.31724 Eigenvalues --- 0.33005 0.33392 0.33992 0.34389 0.34554 Eigenvalues --- 0.34573 0.34638 0.34754 0.35080 0.35194 Eigenvalues --- 0.35475 0.35496 0.35524 0.35620 0.35644 Eigenvalues --- 0.35727 0.35800 0.35955 0.36117 0.36308 Eigenvalues --- 0.37174 0.39840 0.40742 0.42201 0.42574 Eigenvalues --- 0.43007 0.43452 0.44554 0.46092 0.46424 Eigenvalues --- 0.46756 0.46977 0.47404 0.47542 0.47706 Eigenvalues --- 0.48222 0.49120 0.50468 0.50739 0.52491 Eigenvalues --- 0.53153 0.53366 0.54826 0.56882 0.60868 Eigenvalues --- 0.64445 0.66624 1.29623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.35812609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51481545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 -0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 -0.00001 -0.00001 3.12619 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02885 0.00000 0.00000 0.00001 0.00001 3.02886 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96473 0.00000 0.00000 0.00001 0.00001 1.96474 D14 -2.24209 0.00000 0.00000 0.00001 0.00001 -2.24208 D15 -0.17194 0.00000 0.00000 0.00001 0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00001 -0.00001 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00001 -0.00001 0.12921 D20 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92124 0.00000 0.00000 0.00001 0.00001 -0.92123 D31 1.23033 0.00000 0.00000 0.00001 0.00001 1.23034 D32 -3.00302 0.00000 0.00000 0.00001 0.00001 -3.00301 D33 -2.98726 0.00000 0.00000 0.00001 0.00001 -2.98725 D34 -0.83569 0.00000 0.00000 0.00001 0.00001 -0.83568 D35 1.21414 0.00000 0.00000 0.00001 0.00001 1.21415 D36 1.17268 0.00000 0.00000 0.00001 0.00001 1.17269 D37 -2.95893 0.00000 0.00000 0.00001 0.00001 -2.95893 D38 -0.90910 0.00000 0.00000 0.00001 0.00001 -0.90909 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18534 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21032 -0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05964 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28076 0.00000 0.00000 0.00000 0.00000 -1.28076 D65 -2.25826 0.00000 0.00000 0.00000 0.00000 -2.25826 D66 0.88198 0.00000 0.00000 0.00000 0.00000 0.88198 D67 -0.17275 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96749 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00001 0.00001 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00001 -0.00001 3.13865 D88 0.00705 -0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95474 0.00000 0.00000 0.00006 0.00006 -2.95468 D90 0.18700 0.00000 0.00000 0.00006 0.00006 0.18707 D91 0.19559 0.00000 0.00000 0.00007 0.00007 0.19565 D92 -2.94585 0.00000 0.00000 0.00007 0.00007 -2.94578 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02210 0.00000 0.00000 0.00001 0.00001 0.02211 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00001 0.00001 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00001 -0.00001 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.106204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752665 -1.558257 2.612197 2 9 0 -3.552795 -0.913471 1.744698 3 9 0 -6.942277 -0.983781 -1.480269 4 8 0 -0.784728 0.299788 -1.228691 5 7 0 -2.195081 2.003855 0.780026 6 7 0 1.567061 -1.040570 0.239579 7 7 0 -1.987669 2.740470 -0.330806 8 7 0 -3.818699 3.468490 0.763971 9 7 0 8.690404 0.793402 -1.725975 10 6 0 -1.505636 -0.182743 -0.121263 11 6 0 -0.868713 -1.542331 0.286351 12 6 0 -1.380651 0.832186 1.040495 13 6 0 -2.976782 -0.398530 -0.489471 14 6 0 -0.781413 -2.492661 -0.910479 15 6 0 0.496269 -1.355254 0.897794 16 6 0 -3.934130 -0.758530 0.456871 17 6 0 -3.422979 -0.244149 -1.802618 18 6 0 2.665673 -0.935738 1.068867 19 6 0 -5.270531 -0.961036 0.160306 20 6 0 -4.755768 -0.438716 -2.153998 21 6 0 -3.296025 2.440600 1.410769 22 6 0 2.411262 -1.178428 2.391194 23 6 0 -5.654894 -0.793808 -1.161571 24 6 0 3.970060 -0.574373 0.482551 25 6 0 -2.984937 3.607712 -0.295458 26 6 0 5.154758 -0.667930 1.224736 27 6 0 4.028572 -0.127832 -0.843733 28 6 0 6.371132 -0.315013 0.662379 29 6 0 5.240755 0.226071 -1.417003 30 6 0 6.415554 0.134391 -0.662835 31 6 0 7.675685 0.499464 -1.251990 32 1 0 -1.522904 -1.974273 1.051114 33 1 0 -0.335060 1.139780 1.120125 34 1 0 -1.708663 0.407019 1.988983 35 1 0 -0.118683 -2.072794 -1.667806 36 1 0 -1.769874 -2.649087 -1.348399 37 1 0 -0.384392 -3.458556 -0.591158 38 1 0 -1.020717 1.236756 -1.346079 39 1 0 -2.697594 0.027135 -2.560606 40 1 0 -5.980163 -1.235949 0.930349 41 1 0 -5.099542 -0.319856 -3.174284 42 1 0 -3.663223 1.988307 2.321560 43 1 0 3.089877 -1.147463 3.230602 44 1 0 -3.107203 4.364428 -1.056880 45 1 0 5.132901 -1.030813 2.246611 46 1 0 3.110545 -0.060533 -1.415525 47 1 0 7.286376 -0.390512 1.238535 48 1 0 5.283776 0.573951 -2.442990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439064 0.000000 3 F 8.734439 4.679096 0.000000 4 O 4.535231 4.239721 6.294938 0.000000 5 N 4.973398 3.359281 6.047377 2.987956 0.000000 6 N 2.561358 5.338021 8.681586 3.079495 4.869735 7 N 5.886404 4.484264 6.303924 2.865343 1.348914 8 N 7.041413 4.498235 5.883543 4.818335 2.186676 9 N 9.346536 12.839584 15.735294 9.501005 11.235614 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118740 6.349891 2.386590 3.818167 12 C 3.568683 2.874271 6.370532 2.405780 1.450499 13 C 4.987393 2.363994 4.129085 2.416443 2.827390 14 C 3.954206 4.150225 6.368487 2.810524 5.007486 15 C 1.745315 4.160209 7.818257 2.983632 4.305909 16 C 5.220253 1.352006 3.584996 3.725572 3.280166 17 C 6.217191 3.612242 3.610599 2.754202 3.637486 18 C 2.535547 6.255125 9.940478 4.325571 5.687844 19 C 6.530492 2.337343 2.342379 4.862244 4.316598 20 C 7.369722 4.107598 2.351984 4.143758 4.596929 21 C 5.816027 3.380418 5.777511 4.225687 1.341887 22 C 1.715825 6.004843 10.124959 5.050053 5.825906 23 C 7.475460 3.588807 1.339781 4.991890 4.854587 24 C 3.981840 7.635532 11.095016 5.128403 6.689149 25 C 7.007949 4.992574 6.176255 4.080956 2.086360 26 C 4.700655 8.726519 12.399801 6.498713 7.833028 27 C 4.972035 8.049493 11.022584 4.847568 6.776027 28 C 6.075740 10.000695 13.501298 7.427009 8.875303 29 C 6.289772 9.413896 12.243121 6.028876 7.954817 30 C 6.757159 10.308357 13.429451 7.224376 8.928593 31 C 8.191115 11.707062 14.694793 8.462802 10.189421 32 H 2.790745 2.393077 6.062886 3.303600 4.043614 33 H 3.269377 3.867784 7.411266 2.534703 2.078935 34 H 3.210737 2.281270 6.431233 3.349415 2.061084 35 H 4.398002 4.978187 6.912493 2.503115 5.188678 36 H 4.820729 3.969688 5.435475 3.111383 5.134283 37 H 3.894292 4.687479 7.065472 3.832997 5.915798 38 H 5.159934 4.537378 6.325635 0.973334 2.547134 39 H 6.416825 4.489070 4.495154 2.346784 3.914047 40 H 6.947191 2.580556 2.607745 5.832022 4.984553 41 H 8.322579 5.190490 2.589624 4.773564 5.428820 42 H 5.671212 2.960621 5.834330 4.872484 2.128852 43 H 2.452293 6.810856 11.084368 6.082137 6.623210 44 H 7.964854 5.991962 6.594724 4.684517 3.127058 45 H 4.426999 8.700977 12.637317 6.990462 8.065941 46 H 4.901563 7.423923 10.095337 3.916363 6.101788 47 H 6.777902 10.863578 14.498222 8.467966 9.789855 48 H 7.115631 9.891115 12.362433 6.194872 8.268359 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943438 13.032022 0.000000 10 C 3.210536 2.970091 4.411962 10.367603 0.000000 11 C 2.487357 4.469378 5.834284 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444186 1.547703 13 C 4.646530 3.294973 4.151360 11.792917 1.531801 14 C 2.991075 5.401550 6.896682 10.058756 2.546189 15 C 1.295711 4.945136 6.473436 8.868187 2.533946 16 C 5.512700 4.080705 4.239733 12.905510 2.561904 17 C 5.450262 3.624127 4.530747 12.157979 2.550869 18 C 1.380455 6.093208 7.844570 6.862831 4.402639 19 C 6.838514 4.971873 4.700312 14.196613 3.854796 20 C 6.787459 4.592780 4.965773 13.509288 3.841990 21 C 6.094245 2.198818 1.322156 12.499076 3.526264 22 C 2.315410 6.489810 7.940662 7.763171 4.758772 23 C 7.360757 5.160410 5.024591 14.443870 4.321109 24 C 2.459833 6.866168 8.780018 5.387954 5.522790 25 C 6.527900 1.322082 1.355335 12.094640 4.072619 26 C 3.739112 8.065430 9.891674 4.831457 6.812339 27 C 2.840016 6.684715 8.780542 4.833188 5.581437 28 C 4.876914 8.954996 10.870045 3.508823 7.916758 29 C 4.224295 7.729951 9.866288 3.509617 6.881850 30 C 5.069790 8.804320 10.857805 2.596056 7.946013 31 C 6.473931 9.962485 12.041599 1.157893 9.275808 32 H 3.328404 4.935029 5.914119 10.940014 2.141108 33 H 3.024458 2.720023 4.205411 9.469914 2.158786 34 H 3.985761 3.302160 3.914782 11.049471 2.200494 35 H 2.746878 5.333685 7.092919 9.263826 2.808510 36 H 4.030401 5.489103 6.788560 11.018653 2.767406 37 H 3.216356 6.408292 7.849510 10.085578 3.494129 38 H 3.794354 2.055951 4.154715 9.728657 1.936569 39 H 5.212324 3.583042 4.914532 11.444225 2.723089 40 H 7.581288 5.774290 5.179900 15.046590 4.715562 41 H 7.524459 5.209100 5.612663 13.910412 4.717616 42 H 6.392543 3.226186 2.154344 13.054595 3.916123 43 H 3.358067 7.319913 8.667163 7.726611 5.769265 44 H 7.262475 2.101851 2.150449 12.344369 4.910923 45 H 4.091880 8.459797 10.127838 5.636047 7.099029 46 H 2.466209 5.917265 8.075806 5.653354 4.795746 47 H 5.842179 9.913314 11.766045 3.487301 8.898972 48 H 4.859715 7.875852 10.075615 3.488178 7.215201 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901281 3.063050 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849218 4.492096 17 C 3.545891 3.662362 1.395449 3.581841 4.887462 18 C 3.670445 4.415778 5.878292 4.268983 2.216207 19 C 4.441823 4.372819 2.449471 4.862575 5.827116 20 C 4.720431 4.817820 2.436606 4.643331 6.143075 21 C 4.797905 2.528390 3.431252 6.004042 5.390097 22 C 3.914207 4.499506 6.159342 4.777177 2.434894 23 C 5.056115 5.075639 2.789309 5.167201 6.510992 24 C 4.938538 5.560559 7.016720 5.310071 3.584609 25 C 5.598201 3.473046 4.010946 6.515237 6.178485 26 C 6.158517 6.707895 8.314627 6.567108 4.720256 27 C 5.221235 5.807895 7.019528 5.360301 4.125124 28 C 7.352759 7.845328 9.418983 7.640349 5.970891 29 C 6.584395 7.088701 8.293272 6.626807 5.510810 30 C 7.534779 8.010559 9.409040 7.665446 6.300202 31 C 8.918641 9.347910 10.717411 8.977302 7.720465 32 H 1.095172 2.810082 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185356 2.639268 34 H 2.721109 1.089949 2.898236 4.204142 3.026222 35 H 2.159321 4.167298 3.515731 1.090433 2.734106 36 H 2.170117 4.239997 2.694325 1.092382 3.443079 37 H 2.162523 4.697371 4.011806 1.092037 2.723310 38 H 3.226648 2.447236 2.689633 3.762388 3.748964 39 H 3.730040 3.917956 2.132777 3.569880 4.906353 40 H 5.160962 5.044287 3.425997 5.656410 6.477612 41 H 5.600925 5.737745 3.423524 5.337802 6.997641 42 H 4.941332 2.861446 3.751012 6.231370 5.523394 43 H 4.949239 5.357350 7.155711 5.826233 3.494563 44 H 6.457934 4.456085 4.798409 7.242265 7.037082 45 H 6.334322 6.881267 8.582126 6.861729 4.839723 46 H 4.574561 5.196136 6.166634 4.617105 3.723197 47 H 8.290888 8.755088 10.407617 8.609675 6.866760 48 H 7.055571 7.524357 8.543933 6.967009 6.148406 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630486 6.767230 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398754 4.189254 6.859912 4.127161 4.809248 22 C 6.646948 7.245640 1.368274 8.002128 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745196 1.475051 9.254289 9.116461 25 C 4.531119 4.159357 7.377921 5.128852 4.792034 26 C 9.121716 9.106153 2.508298 10.483585 10.473151 27 C 8.092835 7.513894 2.483595 9.390188 8.886960 28 C 10.316849 10.099794 3.779016 11.670379 11.478466 29 C 9.415910 8.685050 3.763030 10.695057 10.045674 30 C 10.448302 9.911565 4.266799 11.766142 11.284965 31 C 11.802143 11.137168 5.704946 13.104662 12.499393 32 H 2.764990 3.840235 4.315443 3.983076 4.804382 33 H 4.122716 4.471345 3.648945 5.449179 5.723127 34 H 2.942546 4.211786 4.667379 4.231139 5.211948 35 H 4.560612 3.778953 4.066314 5.578489 4.940562 36 H 3.393701 2.953438 5.334118 4.168969 3.801353 37 H 4.581391 4.586181 4.292223 5.538651 5.538125 38 H 3.964817 2.858736 4.913366 5.016015 4.172594 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652155 1.082645 3.412905 41 H 3.838737 2.167502 8.870299 3.399977 1.083186 42 H 3.331002 4.695788 7.083375 3.994131 5.207179 43 H 7.561847 8.280493 2.213115 8.908304 9.542032 44 H 5.405548 4.679190 8.120139 5.875551 5.195346 45 H 9.245992 9.498325 2.735568 10.610793 10.839820 46 H 7.322604 6.547557 2.671348 8.575348 7.909946 47 H 11.253720 11.133747 4.655852 12.616021 12.510988 48 H 9.754717 8.768520 4.633224 10.978467 10.094625 21 22 23 24 25 21 C 0.000000 22 C 6.828742 0.000000 23 C 4.758423 8.822297 0.000000 24 C 7.921340 2.537253 9.766833 0.000000 25 C 2.090488 7.697025 5.220364 8.152736 0.000000 26 C 9.006292 3.024567 11.070631 1.401107 9.319159 27 C 8.082657 3.766191 9.711542 1.400661 7.965187 28 C 10.080050 4.406230 12.172976 2.421726 10.190253 29 C 9.261589 4.947829 10.946258 2.421504 8.964115 30 C 10.194763 5.204320 12.116353 2.791898 10.028367 31 C 11.455860 6.618328 13.393471 4.230061 11.145628 32 H 4.771206 4.231647 4.833510 5.696985 5.925315 33 H 3.247140 3.812084 6.102911 4.677486 3.887983 34 H 2.643767 4.432741 5.190445 5.956539 4.134246 35 H 6.320115 4.865798 5.704534 4.856657 6.508986 36 H 5.987241 5.799077 4.309332 6.372100 6.460077 37 H 6.876434 4.680714 5.933333 5.332223 7.535411 38 H 3.771800 5.619502 5.062887 5.615330 3.253213 39 H 4.685590 7.216240 3.372961 7.353926 4.246645 40 H 4.577380 8.517827 2.162733 9.982241 5.825379 41 H 5.647610 9.387431 2.141042 9.782377 5.308953 42 H 1.081177 6.850724 4.882532 8.259315 3.151401 43 H 7.547564 1.079854 9.792205 2.941928 8.482226 44 H 3.134655 8.547860 5.754049 8.766370 1.080431 45 H 9.154022 2.729472 11.315847 2.161584 9.689031 46 H 7.435573 4.028622 8.799722 2.146040 7.201769 47 H 10.955915 5.071112 13.168129 3.406358 11.128289 48 H 9.588995 5.889950 11.098077 3.406360 9.065717 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806456 6.149689 8.075894 7.528625 8.390661 33 H 5.780732 4.950239 6.877425 6.193674 7.054115 34 H 6.989000 6.420764 8.219750 7.741310 8.550401 35 H 6.176537 4.654212 7.115986 5.837059 6.969783 36 H 7.648302 6.342979 8.704430 7.577608 8.672887 37 H 6.462757 5.534597 7.555813 6.775010 7.691142 38 H 6.955099 5.254500 7.815454 6.342913 7.548520 39 H 8.744791 6.943557 9.630498 8.022767 9.309270 40 H 11.153285 10.224973 12.388479 11.556667 12.572584 41 H 11.163476 9.422887 12.095304 10.502753 11.794539 42 H 9.274448 8.582589 10.428156 9.816473 10.673582 43 H 2.918422 4.303604 4.249162 5.302179 5.278459 44 H 9.939335 8.434756 10.709428 9.324381 10.427434 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379080 3.333625 0.000000 34 H 9.928668 2.566058 1.782873 0.000000 35 H 8.218369 3.061711 4.259109 4.695702 0.000000 36 H 9.956970 2.504802 4.744239 4.525665 1.777798 37 H 9.003747 2.489249 4.906690 4.832544 1.774855 38 H 8.728108 4.038494 2.561579 3.504907 3.445329 39 H 10.466160 4.293024 4.513017 4.671302 3.443483 40 H 13.937591 4.519609 6.127584 4.697421 6.465885 41 H 12.944997 5.777839 6.578204 6.219786 5.491013 42 H 11.981559 4.679427 3.638696 2.536017 6.706068 43 H 6.620849 5.168320 4.627720 5.194614 5.928364 44 H 11.456295 6.865331 4.777288 5.185970 7.123363 45 H 4.587778 6.827816 5.989912 6.995765 6.632309 46 H 4.602265 5.587089 4.443250 5.918957 3.813234 47 H 2.673263 8.952477 7.774452 9.061454 8.130916 48 H 2.673062 8.064311 6.677370 8.280366 6.065701 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957400 4.797996 0.000000 39 H 3.080953 4.623816 2.397953 0.000000 40 H 4.991611 6.210283 5.991035 4.955543 0.000000 41 H 4.454869 6.225482 4.733095 2.503269 4.296828 42 H 6.209572 6.993066 4.582493 5.349223 4.207078 43 H 6.843925 5.658404 6.597537 8.271191 9.357597 44 H 7.145825 8.296365 3.770861 4.608805 6.600545 45 H 7.949290 6.662386 7.477720 9.249067 11.192623 46 H 5.524817 4.943756 4.330717 5.920590 9.461803 47 H 9.685507 8.461758 8.850764 10.690537 13.297022 48 H 7.831991 7.198508 6.433441 8.000945 11.896700 41 42 43 44 45 41 H 0.000000 42 H 6.131471 0.000000 43 H 10.429481 7.500917 0.000000 44 H 5.513196 4.167609 9.336340 0.000000 45 H 11.601485 9.300134 2.270637 10.388503 0.000000 46 H 8.400358 8.002967 4.771619 7.639980 4.294485 47 H 13.148724 11.257239 4.706582 11.657825 2.462450 48 H 10.447343 10.234751 6.321876 9.311152 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988050515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3388 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003159 -0.000001956 2 9 0.000000333 -0.000002431 -0.000000547 3 9 -0.000000122 0.000001247 -0.000000125 4 8 -0.000000219 0.000001495 0.000000578 5 7 -0.000000119 -0.000001029 0.000002874 6 7 0.000000122 -0.000000154 -0.000001425 7 7 -0.000000173 0.000000264 0.000003702 8 7 -0.000000208 -0.000001310 0.000004882 9 7 -0.000000310 0.000002731 -0.000000114 10 6 -0.000000069 0.000000030 0.000000025 11 6 0.000000154 -0.000000423 -0.000001666 12 6 0.000000029 -0.000001403 0.000001323 13 6 0.000000049 0.000000335 0.000000028 14 6 0.000000076 0.000001017 -0.000002829 15 6 0.000000120 -0.000001133 -0.000001474 16 6 0.000000067 -0.000000906 -0.000000299 17 6 -0.000000179 0.000001897 0.000000357 18 6 0.000000249 -0.000001075 -0.000001315 19 6 0.000000170 -0.000000616 -0.000000245 20 6 -0.000000283 0.000002222 0.000000233 21 6 -0.000000045 -0.000001989 0.000003588 22 6 0.000000383 -0.000002761 -0.000001678 23 6 -0.000000151 0.000000971 -0.000000147 24 6 0.000000137 -0.000000331 -0.000001116 25 6 -0.000000284 0.000000044 0.000004948 26 6 0.000000205 -0.000001098 -0.000001405 27 6 -0.000000085 0.000001291 -0.000000587 28 6 0.000000101 -0.000000341 -0.000001091 29 6 -0.000000191 0.000002105 -0.000000384 30 6 -0.000000158 0.000001292 -0.000000640 31 6 -0.000000180 0.000002101 -0.000000321 32 1 0.000000300 -0.000001408 -0.000002056 33 1 0.000000082 -0.000001419 0.000001534 34 1 0.000000250 -0.000002549 0.000000852 35 1 -0.000000105 0.000001985 -0.000002359 36 1 -0.000000020 0.000001486 -0.000002892 37 1 0.000000164 0.000000653 -0.000004024 38 1 -0.000000303 0.000001514 0.000001748 39 1 -0.000000367 0.000002909 0.000000505 40 1 0.000000197 -0.000001613 -0.000000600 41 1 -0.000000419 0.000003454 0.000000416 42 1 0.000000187 -0.000003133 0.000003031 43 1 0.000000510 -0.000003759 -0.000001694 44 1 -0.000000461 0.000001016 0.000005843 45 1 0.000000382 -0.000002326 -0.000001822 46 1 -0.000000195 0.000001929 -0.000000394 47 1 0.000000183 -0.000000958 -0.000001355 48 1 -0.000000376 0.000003334 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005843 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= 4.55D-13 DEPred=-2.11D-11 R=-2.16D-02 Trust test=-2.16D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00268 0.00382 0.00516 0.00579 Eigenvalues --- 0.00919 0.01008 0.01298 0.01514 0.01534 Eigenvalues --- 0.01627 0.01853 0.01962 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02259 Eigenvalues --- 0.02273 0.02280 0.02297 0.02359 0.02495 Eigenvalues --- 0.02514 0.02787 0.02816 0.02902 0.04095 Eigenvalues --- 0.04887 0.05216 0.05368 0.05643 0.05650 Eigenvalues --- 0.05730 0.05806 0.06421 0.06710 0.07156 Eigenvalues --- 0.07885 0.08304 0.08400 0.09266 0.12609 Eigenvalues --- 0.14581 0.14981 0.15868 0.15962 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16030 0.16068 0.16146 0.16308 0.17253 Eigenvalues --- 0.17745 0.20060 0.20479 0.21614 0.22025 Eigenvalues --- 0.22509 0.22784 0.23434 0.23990 0.24118 Eigenvalues --- 0.24400 0.24450 0.24913 0.25000 0.25253 Eigenvalues --- 0.25480 0.25821 0.26059 0.26991 0.27880 Eigenvalues --- 0.28402 0.29451 0.30186 0.30780 0.31745 Eigenvalues --- 0.33039 0.33403 0.33985 0.34381 0.34557 Eigenvalues --- 0.34575 0.34632 0.34789 0.35103 0.35208 Eigenvalues --- 0.35475 0.35504 0.35534 0.35621 0.35649 Eigenvalues --- 0.35731 0.35797 0.35953 0.36118 0.36310 Eigenvalues --- 0.37178 0.39922 0.40747 0.42216 0.42594 Eigenvalues --- 0.43047 0.43495 0.44574 0.46113 0.46454 Eigenvalues --- 0.46758 0.47029 0.47415 0.47544 0.47707 Eigenvalues --- 0.48229 0.49230 0.50513 0.50932 0.52550 Eigenvalues --- 0.53168 0.53416 0.54838 0.56883 0.60997 Eigenvalues --- 0.64253 0.66688 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.37758383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46351 0.53649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 -0.00000 0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 -0.00000 0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11029 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11859 -0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 0.00000 0.00000 -0.00635 D4 3.12619 0.00000 0.00000 -0.00000 0.00000 3.12620 D5 -2.89364 -0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 0.00000 0.00000 3.12570 D13 1.96474 -0.00000 -0.00001 0.00000 -0.00000 1.96474 D14 -2.24208 -0.00000 -0.00001 0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 -0.00001 0.00000 -0.00000 -0.17193 D16 -0.02037 0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 -0.00000 0.00000 -3.01886 D19 0.12921 0.00000 0.00000 -0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 -0.00000 0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 -0.00000 0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 -0.00000 0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 -0.00000 0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 -0.00000 0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 -0.00000 0.00000 -0.00000 -2.95893 D38 -0.90909 -0.00000 -0.00000 0.00000 -0.00000 -0.90909 D39 1.29165 -0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 0.00000 0.00000 -2.94397 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 -0.00000 0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D57 -1.05964 -0.00000 -0.00000 0.00000 0.00000 -1.05964 D58 3.12277 -0.00000 -0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 -0.00000 0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 -0.00000 0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 -0.00000 0.00000 -0.00000 1.86219 D64 -1.28076 -0.00000 -0.00000 0.00000 0.00000 -1.28076 D65 -2.25826 -0.00000 -0.00000 0.00000 0.00000 -2.25826 D66 0.88198 -0.00000 -0.00000 0.00000 0.00000 0.88198 D67 -0.17274 -0.00000 -0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 -0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D89 -2.95468 -0.00000 -0.00003 -0.00000 -0.00004 -2.95472 D90 0.18707 -0.00000 -0.00003 -0.00000 -0.00004 0.18703 D91 0.19565 -0.00000 -0.00004 -0.00000 -0.00004 0.19561 D92 -2.94578 -0.00000 -0.00004 -0.00000 -0.00004 -2.94582 D93 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D101 -3.13307 -0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.947811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752665 -1.558264 2.612193 2 9 0 -3.552796 -0.913478 1.744694 3 9 0 -6.942275 -0.983776 -1.480276 4 8 0 -0.784728 0.299796 -1.228687 5 7 0 -2.195083 2.003853 0.780036 6 7 0 1.567061 -1.040569 0.239577 7 7 0 -1.987672 2.740473 -0.330793 8 7 0 -3.818703 3.468486 0.763986 9 7 0 8.690406 0.793394 -1.725979 10 6 0 -1.505636 -0.182741 -0.121262 11 6 0 -0.868713 -1.542330 0.286348 12 6 0 -1.380652 0.832184 1.040501 13 6 0 -2.976782 -0.398527 -0.489473 14 6 0 -0.781413 -2.492657 -0.910485 15 6 0 0.496269 -1.355256 0.897791 16 6 0 -3.934130 -0.758532 0.456867 17 6 0 -3.422977 -0.244141 -1.802619 18 6 0 2.665674 -0.935739 1.068865 19 6 0 -5.270530 -0.961037 0.160301 20 6 0 -4.755765 -0.438707 -2.154001 21 6 0 -3.296028 2.440594 1.410780 22 6 0 2.411262 -1.178433 2.391191 23 6 0 -5.654893 -0.793803 -1.161576 24 6 0 3.970060 -0.574374 0.482549 25 6 0 -2.984941 3.607713 -0.295443 26 6 0 5.154754 -0.667892 1.224747 27 6 0 4.028578 -0.127872 -0.843748 28 6 0 6.371128 -0.314977 0.662389 29 6 0 5.240761 0.226029 -1.417018 30 6 0 6.415555 0.134387 -0.662838 31 6 0 7.675687 0.499458 -1.251994 32 1 0 -1.522904 -1.974274 1.051110 33 1 0 -0.335062 1.139778 1.120131 34 1 0 -1.708663 0.407012 1.988987 35 1 0 -0.118683 -2.072788 -1.667811 36 1 0 -1.769875 -2.649080 -1.348406 37 1 0 -0.384393 -3.458553 -0.591167 38 1 0 -1.020718 1.236763 -1.346072 39 1 0 -2.697592 0.027147 -2.560605 40 1 0 -5.980163 -1.235953 0.930341 41 1 0 -5.099539 -0.319843 -3.174287 42 1 0 -3.663225 1.988297 2.321570 43 1 0 3.089877 -1.147474 3.230600 44 1 0 -3.107208 4.364431 -1.056862 45 1 0 5.132894 -1.030741 2.246634 46 1 0 3.110555 -0.060601 -1.415549 47 1 0 7.286368 -0.390447 1.238555 48 1 0 5.283786 0.573879 -2.443016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439065 0.000000 3 F 8.734440 4.679096 0.000000 4 O 4.535231 4.239721 6.294938 0.000000 5 N 4.973399 3.359281 6.047377 2.987956 0.000000 6 N 2.561357 5.338021 8.681586 3.079495 4.869736 7 N 5.886404 4.484263 6.303922 2.865344 1.348914 8 N 7.041413 4.498233 5.883541 4.818336 2.186676 9 N 9.346538 12.839587 15.735293 9.501005 11.235622 10 C 3.803125 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118739 6.349890 2.386590 3.818167 12 C 3.568683 2.874271 6.370532 2.405780 1.450499 13 C 4.987393 2.363994 4.129085 2.416442 2.827390 14 C 3.954206 4.150222 6.368485 2.810525 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305909 16 C 5.220254 1.352006 3.584996 3.725572 3.280166 17 C 6.217191 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255127 9.940478 4.325571 5.687845 19 C 6.530493 2.337343 2.342379 4.862243 4.316598 20 C 7.369723 4.107598 2.351984 4.143758 4.596929 21 C 5.816026 3.380417 5.777511 4.225687 1.341887 22 C 1.715825 6.004844 10.124960 5.050053 5.825906 23 C 7.475461 3.588807 1.339781 4.991890 4.854587 24 C 3.981840 7.635534 11.095015 5.128403 6.689151 25 C 7.007949 4.992572 6.176252 4.080956 2.086359 26 C 4.700654 8.726516 12.399800 6.498707 7.833013 27 C 4.972037 8.049500 11.022584 4.847576 6.776052 28 C 6.075740 10.000693 13.501297 7.427004 8.875291 29 C 6.289773 9.413902 12.243121 6.028883 7.954840 30 C 6.757160 10.308359 13.429450 7.224377 8.928599 31 C 8.191116 11.707065 14.694792 8.462802 10.189428 32 H 2.790745 2.393076 6.062887 3.303600 4.043612 33 H 3.269377 3.867784 7.411266 2.534702 2.078935 34 H 3.210737 2.281272 6.431234 3.349415 2.061084 35 H 4.398002 4.978185 6.912491 2.503118 5.188679 36 H 4.820729 3.969685 5.435472 3.111385 5.134282 37 H 3.894292 4.687476 7.065470 3.832999 5.915798 38 H 5.159935 4.537377 6.325634 0.973334 2.547135 39 H 6.416825 4.489070 4.495154 2.346784 3.914047 40 H 6.947193 2.580556 2.607744 5.832022 4.984553 41 H 8.322579 5.190490 2.589624 4.773563 5.428820 42 H 5.671211 2.960621 5.834332 4.872485 2.128852 43 H 2.452292 6.810857 11.084369 6.082137 6.623211 44 H 7.964853 5.991960 6.594720 4.684517 3.127058 45 H 4.426998 8.700971 12.637316 6.990453 8.065911 46 H 4.901565 7.423934 10.095338 3.916380 6.101833 47 H 6.777902 10.863573 14.498220 8.467958 9.789833 48 H 7.115633 9.891124 12.362433 6.194883 8.268396 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613730 10.943446 13.032032 0.000000 10 C 3.210536 2.970091 4.411962 10.367605 0.000000 11 C 2.487357 4.469377 5.834284 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444191 1.547703 13 C 4.646530 3.294972 4.151359 11.792917 1.531801 14 C 2.991076 5.401550 6.896681 10.058754 2.546190 15 C 1.295712 4.945136 6.473436 8.868187 2.533946 16 C 5.512701 4.080704 4.239732 12.905511 2.561904 17 C 5.450261 3.624126 4.530746 12.157977 2.550868 18 C 1.380455 6.093209 7.844571 6.862832 4.402639 19 C 6.838514 4.971872 4.700310 14.196613 3.854796 20 C 6.787458 4.592778 4.965772 13.509286 3.841990 21 C 6.094247 2.198818 1.322156 12.499085 3.526264 22 C 2.315410 6.489811 7.940663 7.763173 4.758772 23 C 7.360757 5.160408 5.024589 14.443869 4.321109 24 C 2.459833 6.866171 8.780021 5.387954 5.522790 25 C 6.527901 1.322082 1.355335 12.094650 4.072619 26 C 3.739115 8.065414 9.891656 4.831457 6.812334 27 C 2.840013 6.684743 8.780571 4.833188 5.581444 28 C 4.876916 8.954983 10.870031 3.508823 7.916755 29 C 4.224293 7.729978 9.866317 3.509617 6.881857 30 C 5.069790 8.804326 10.857812 2.596056 7.946014 31 C 6.473930 9.962493 12.041608 1.157893 9.275809 32 H 3.328404 4.935028 5.914117 10.940014 2.141108 33 H 3.024460 2.720023 4.205411 9.469920 2.158786 34 H 3.985761 3.302160 3.914782 11.049475 2.200495 35 H 2.746879 5.333687 7.092920 9.263824 2.808511 36 H 4.030402 5.489103 6.788558 11.018651 2.767406 37 H 3.216357 6.408293 7.849509 10.085575 3.494129 38 H 3.794355 2.055951 4.154716 9.728660 1.936569 39 H 5.212323 3.583042 4.914531 11.444223 2.723089 40 H 7.581288 5.774289 5.179897 15.046591 4.715562 41 H 7.524458 5.209098 5.612662 13.910409 4.717616 42 H 6.392543 3.226186 2.154345 13.054602 3.916123 43 H 3.358067 7.319915 8.667165 7.726615 5.769265 44 H 7.262477 2.101851 2.150449 12.344380 4.910922 45 H 4.091886 8.459766 10.127802 5.636046 7.099022 46 H 2.466203 5.917316 8.075857 5.653354 4.795761 47 H 5.842182 9.913291 11.766019 3.487301 8.898965 48 H 4.859711 7.875895 10.075661 3.488178 7.215211 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520742 2.530435 0.000000 14 C 1.530735 3.901282 3.063049 0.000000 15 C 1.507327 2.885843 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849216 4.492097 17 C 3.545891 3.662362 1.395449 3.581841 4.887462 18 C 3.670446 4.415779 5.878292 4.268984 2.216207 19 C 4.441823 4.372820 2.449471 4.862573 5.827116 20 C 4.720431 4.817821 2.436606 4.643330 6.143075 21 C 4.797905 2.528389 3.431252 6.004042 5.390097 22 C 3.914207 4.499506 6.159342 4.777178 2.434893 23 C 5.056115 5.075639 2.789309 5.167199 6.510992 24 C 4.938538 5.560561 7.016720 5.310071 3.584610 25 C 5.598200 3.473046 4.010944 6.515237 6.178486 26 C 6.158521 6.707883 8.314624 6.567119 4.720259 27 C 5.221232 5.807914 7.019532 5.360287 4.125122 28 C 7.352761 7.845319 9.418980 7.640358 5.970893 29 C 6.584392 7.088719 8.293276 6.626795 5.510808 30 C 7.534779 8.010563 9.409041 7.665445 6.300202 31 C 8.918641 9.347914 10.717411 8.977300 7.720465 32 H 1.095172 2.810081 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721109 1.089949 2.898237 4.204142 3.026222 35 H 2.159321 4.167299 3.515730 1.090433 2.734106 36 H 2.170117 4.239997 2.694324 1.092382 3.443079 37 H 2.162523 4.697371 4.011805 1.092037 2.723310 38 H 3.226648 2.447237 2.689633 3.762389 3.748965 39 H 3.730041 3.917956 2.132777 3.569881 4.906353 40 H 5.160961 5.044287 3.425997 5.656407 6.477613 41 H 5.600925 5.737745 3.423524 5.337802 6.997640 42 H 4.941331 2.861446 3.751013 6.231369 5.523394 43 H 4.949239 5.357351 7.155712 5.826233 3.494563 44 H 6.457933 4.456085 4.798407 7.242265 7.037083 45 H 6.334329 6.881244 8.582121 6.861751 4.839728 46 H 4.574554 5.196170 6.166643 4.617077 3.723193 47 H 8.290891 8.755072 10.407612 8.609690 6.866762 48 H 7.055566 7.524383 8.543939 6.966989 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398754 4.189254 6.859913 4.127160 4.809248 22 C 6.646949 7.245639 1.368274 8.002129 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116460 25 C 4.531117 4.159355 7.377922 5.128849 4.792032 26 C 9.121714 9.106150 2.508298 10.483584 10.473149 27 C 8.092840 7.513896 2.483595 9.390191 8.886961 28 C 10.316847 10.099791 3.779016 11.670377 11.478463 29 C 9.415914 8.685051 3.763030 10.695060 10.045674 30 C 10.448303 9.911564 4.266800 11.766142 11.284964 31 C 11.802144 11.137166 5.704946 13.104662 12.499391 32 H 2.764990 3.840235 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648947 5.449179 5.723126 34 H 2.942548 4.211786 4.667379 4.231141 5.211950 35 H 4.560610 3.778953 4.066315 5.578487 4.940560 36 H 3.393698 2.953437 5.334119 4.168966 3.801352 37 H 4.581389 4.586181 4.292225 5.538649 5.538124 38 H 3.964816 2.858734 4.913366 5.016014 4.172592 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331002 4.695789 7.083376 3.994132 5.207180 43 H 7.561848 8.280493 2.213115 8.908305 9.542032 44 H 5.405545 4.679188 8.120140 5.875547 5.195343 45 H 9.245987 9.498321 2.735569 10.610791 10.839819 46 H 7.322612 6.547561 2.671348 8.575353 7.909948 47 H 11.253715 11.133743 4.655852 12.616018 12.510985 48 H 9.754723 8.768523 4.633224 10.978471 10.094625 21 22 23 24 25 21 C 0.000000 22 C 6.828742 0.000000 23 C 4.758422 8.822298 0.000000 24 C 7.921343 2.537254 9.766832 0.000000 25 C 2.090488 7.697026 5.220361 8.152740 0.000000 26 C 9.006275 3.024565 11.070629 1.401107 9.319142 27 C 8.082683 3.766195 9.711544 1.400661 7.965217 28 C 10.080038 4.406229 12.172974 2.421726 10.190239 29 C 9.261615 4.947832 10.946258 2.421504 8.964145 30 C 10.194769 5.204321 12.116352 2.791899 10.028375 31 C 11.455867 6.618330 13.393470 4.230062 11.145637 32 H 4.771204 4.231647 4.833510 5.696985 5.925313 33 H 3.247140 3.812085 6.102911 4.677489 3.887983 34 H 2.643767 4.432740 5.190446 5.956540 4.134245 35 H 6.320115 4.865798 5.704532 4.856657 6.508988 36 H 5.987239 5.799077 4.309330 6.372100 6.460076 37 H 6.876433 4.680714 5.933332 5.332224 7.535410 38 H 3.771801 5.619502 5.062886 5.615331 3.253214 39 H 4.685590 7.216239 3.372961 7.353925 4.246644 40 H 4.577380 8.517829 2.162733 9.982242 5.825376 41 H 5.647611 9.387431 2.141042 9.782376 5.308951 42 H 1.081177 6.850724 4.882533 8.259317 3.151401 43 H 7.547566 1.079854 9.792205 2.941930 8.482228 44 H 3.134655 8.547861 5.754046 8.766373 1.080431 45 H 9.153990 2.729467 11.315846 2.161584 9.688996 46 H 7.435618 4.028627 8.799725 2.146040 7.201822 47 H 10.955891 5.071110 13.168127 3.406358 11.128262 48 H 9.589034 5.889954 11.098078 3.406361 9.065764 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806459 6.149686 8.075897 7.528622 8.390661 33 H 5.780717 4.950263 6.877414 6.193695 7.054120 34 H 6.988989 6.420780 8.219742 7.741326 8.550405 35 H 6.176549 4.654197 7.115995 5.837045 6.969782 36 H 7.648313 6.342966 8.704439 7.577597 8.672886 37 H 6.462776 5.534577 7.555828 6.774993 7.691141 38 H 6.955089 5.254517 7.815446 6.342928 7.548523 39 H 8.744787 6.943558 9.630495 8.022768 9.309268 40 H 11.153284 10.224976 12.388478 11.556671 12.572585 41 H 11.163474 9.422886 12.095301 10.502751 11.794537 42 H 9.274433 8.582612 10.428144 9.816496 10.673588 43 H 2.918418 4.303610 4.249161 5.302186 5.278463 44 H 9.939317 8.434788 10.709413 9.324413 10.427442 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379085 3.333625 0.000000 34 H 9.928672 2.566056 1.782873 0.000000 35 H 8.218367 3.061711 4.259110 4.695702 0.000000 36 H 9.956968 2.504802 4.744240 4.525665 1.777798 37 H 9.003745 2.489249 4.906691 4.832543 1.774855 38 H 8.728111 4.038494 2.561579 3.504907 3.445332 39 H 10.466158 4.293025 4.513016 4.671302 3.443484 40 H 13.937592 4.519609 6.127585 4.697423 6.465883 41 H 12.944994 5.777841 6.578203 6.219787 5.491012 42 H 11.981566 4.679425 3.638696 2.536017 6.706068 43 H 6.620853 5.168319 4.627721 5.194614 5.928364 44 H 11.456304 6.865329 4.777288 5.185970 7.123365 45 H 4.587778 6.827823 5.989883 6.995743 6.632330 46 H 4.602265 5.587083 4.443294 5.918986 3.813202 47 H 2.673263 8.952481 7.774433 9.061439 8.130930 48 H 2.673062 8.064306 6.677403 8.280389 6.065679 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991608 6.210280 5.991034 4.955543 0.000000 41 H 4.454869 6.225481 4.733093 2.503269 4.296828 42 H 6.209571 6.993064 4.582494 5.349223 4.207079 43 H 6.843925 5.658404 6.597538 8.271191 9.357598 44 H 7.145824 8.296365 3.770861 4.608803 6.600542 45 H 7.949311 6.662419 7.477703 9.249064 11.192621 46 H 5.524792 4.943717 4.330750 5.920594 9.461809 47 H 9.685522 8.461781 8.850751 10.690532 13.297020 48 H 7.831971 7.198479 6.433465 8.000947 11.896705 41 42 43 44 45 41 H 0.000000 42 H 6.131472 0.000000 43 H 10.429481 7.500918 0.000000 44 H 5.513193 4.167609 9.336342 0.000000 45 H 11.601484 9.300102 2.270624 10.388467 0.000000 46 H 8.400358 8.003008 4.771627 7.640036 4.294486 47 H 13.148721 11.257217 4.706578 11.657797 2.462449 48 H 10.447342 10.234787 6.321884 9.311203 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986953968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000411 -0.000003166 -0.000001888 2 9 0.000000321 -0.000002421 -0.000000545 3 9 -0.000000104 0.000001247 -0.000000122 4 8 -0.000000193 0.000001437 0.000000564 5 7 0.000000065 -0.000001095 0.000002748 6 7 0.000000288 -0.000000169 -0.000001267 7 7 -0.000000357 0.000000238 0.000003785 8 7 -0.000000245 -0.000001182 0.000004786 9 7 -0.000000279 0.000002751 -0.000000122 10 6 0.000000025 0.000000049 0.000000088 11 6 0.000000189 -0.000000452 -0.000001631 12 6 0.000000046 -0.000001365 0.000001342 13 6 0.000000026 0.000000329 0.000000053 14 6 0.000000065 0.000001027 -0.000002803 15 6 0.000000097 -0.000001100 -0.000001554 16 6 0.000000061 -0.000000909 -0.000000188 17 6 -0.000000267 0.000001907 0.000000223 18 6 0.000000338 -0.000001082 -0.000001455 19 6 0.000000110 -0.000000615 -0.000000326 20 6 -0.000000292 0.000002224 0.000000249 21 6 -0.000000013 -0.000002038 0.000003600 22 6 0.000000450 -0.000002692 -0.000001848 23 6 -0.000000117 0.000000974 -0.000000132 24 6 0.000000043 -0.000000328 -0.000001126 25 6 -0.000000199 0.000000060 0.000004927 26 6 0.000000015 -0.000001131 -0.000001505 27 6 -0.000000113 0.000001273 -0.000000390 28 6 0.000000116 -0.000000447 -0.000000931 29 6 -0.000000478 0.000002141 -0.000000436 30 6 -0.000000203 0.000001250 -0.000000559 31 6 0.000000043 0.000002167 -0.000000437 32 1 0.000000279 -0.000001414 -0.000002069 33 1 0.000000051 -0.000001432 0.000001544 34 1 0.000000236 -0.000002576 0.000000861 35 1 -0.000000076 0.000002004 -0.000002396 36 1 -0.000000014 0.000001487 -0.000002886 37 1 0.000000171 0.000000662 -0.000004037 38 1 -0.000000295 0.000001523 0.000001764 39 1 -0.000000353 0.000002896 0.000000515 40 1 0.000000210 -0.000001611 -0.000000578 41 1 -0.000000405 0.000003450 0.000000436 42 1 0.000000146 -0.000003155 0.000003097 43 1 0.000000525 -0.000003737 -0.000001677 44 1 -0.000000490 0.000001024 0.000005862 45 1 0.000000415 -0.000002394 -0.000001851 46 1 -0.000000146 0.000001986 -0.000000378 47 1 0.000000243 -0.000001003 -0.000001374 48 1 -0.000000349 0.000003410 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000060 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 72 DE= -6.05D-11 DEPred=-1.95D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00219 0.00255 0.00353 0.00514 0.00576 Eigenvalues --- 0.00919 0.01018 0.01272 0.01511 0.01521 Eigenvalues --- 0.01631 0.01855 0.01961 0.02092 0.02111 Eigenvalues --- 0.02148 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02259 Eigenvalues --- 0.02273 0.02280 0.02296 0.02359 0.02487 Eigenvalues --- 0.02511 0.02786 0.02817 0.02897 0.04093 Eigenvalues --- 0.04881 0.05204 0.05356 0.05636 0.05642 Eigenvalues --- 0.05725 0.05790 0.06292 0.06654 0.07042 Eigenvalues --- 0.07879 0.08281 0.08392 0.09261 0.12600 Eigenvalues --- 0.14530 0.14794 0.15814 0.15954 0.15980 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16026 0.16064 0.16140 0.16299 0.17238 Eigenvalues --- 0.17722 0.19888 0.20443 0.21590 0.22025 Eigenvalues --- 0.22504 0.22758 0.23428 0.23990 0.24094 Eigenvalues --- 0.24362 0.24431 0.24907 0.24998 0.25228 Eigenvalues --- 0.25465 0.25798 0.26038 0.26985 0.27879 Eigenvalues --- 0.28267 0.29451 0.30244 0.30739 0.31724 Eigenvalues --- 0.32957 0.33274 0.34003 0.34384 0.34546 Eigenvalues --- 0.34570 0.34625 0.34764 0.35113 0.35213 Eigenvalues --- 0.35475 0.35492 0.35526 0.35620 0.35656 Eigenvalues --- 0.35734 0.35794 0.35961 0.36116 0.36301 Eigenvalues --- 0.37146 0.39905 0.40678 0.42253 0.42576 Eigenvalues --- 0.42977 0.43443 0.44533 0.46092 0.46388 Eigenvalues --- 0.46757 0.46942 0.47409 0.47553 0.47711 Eigenvalues --- 0.48237 0.48997 0.50543 0.50661 0.52469 Eigenvalues --- 0.53104 0.53345 0.54815 0.56877 0.60853 Eigenvalues --- 0.64228 0.66493 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.72985210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19295493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00001 -0.00001 3.12619 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30804 D8 3.02886 -0.00000 0.00000 -0.00001 -0.00001 3.02885 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00001 -0.00001 1.05555 D12 3.12570 0.00000 0.00000 -0.00001 -0.00001 3.12570 D13 1.96474 -0.00000 0.00000 -0.00002 -0.00002 1.96473 D14 -2.24208 -0.00000 0.00000 -0.00002 -0.00002 -2.24210 D15 -0.17193 -0.00000 0.00000 -0.00002 -0.00002 -0.17195 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00001 0.00001 -3.01885 D19 0.12921 0.00000 0.00000 0.00001 0.00001 0.12922 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90909 0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10376 0.00000 0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95413 0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21032 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02958 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28076 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25826 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88198 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 0.00001 0.00001 -3.12610 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95472 0.00000 0.00000 0.00008 0.00008 -2.95464 D90 0.18703 0.00000 0.00000 0.00008 0.00008 0.18711 D91 0.19561 0.00000 0.00000 0.00008 0.00008 0.19570 D92 -2.94582 0.00000 0.00000 0.00008 0.00008 -2.94574 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02210 0.00000 0.00000 0.00001 0.00001 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00001 0.00001 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00001 -0.00001 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 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 0.000047 0.000004 NO Predicted change in Energy=-3.370831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558250 2.612203 2 9 0 -3.552795 -0.913464 1.744702 3 9 0 -6.942274 -0.983788 -1.480267 4 8 0 -0.784727 0.299786 -1.228688 5 7 0 -2.195082 2.003860 0.780020 6 7 0 1.567061 -1.040566 0.239584 7 7 0 -1.987665 2.740474 -0.330813 8 7 0 -3.818715 3.468480 0.763942 9 7 0 8.690405 0.793400 -1.725978 10 6 0 -1.505635 -0.182741 -0.121259 11 6 0 -0.868712 -1.542327 0.286361 12 6 0 -1.380651 0.832193 1.040495 13 6 0 -2.976781 -0.398530 -0.489469 14 6 0 -0.781414 -2.492663 -0.910465 15 6 0 0.496270 -1.355249 0.897802 16 6 0 -3.934129 -0.758528 0.456874 17 6 0 -3.422976 -0.244154 -1.802616 18 6 0 2.665675 -0.935736 1.068869 19 6 0 -5.270529 -0.961036 0.160309 20 6 0 -4.755765 -0.438723 -2.153996 21 6 0 -3.296037 2.440596 1.410749 22 6 0 2.411266 -1.178423 2.391197 23 6 0 -5.654892 -0.793812 -1.161569 24 6 0 3.970061 -0.574372 0.482552 25 6 0 -2.984942 3.607706 -0.295479 26 6 0 5.154766 -0.667977 1.224720 27 6 0 4.028566 -0.127784 -0.843717 28 6 0 6.371140 -0.315060 0.662363 29 6 0 5.240748 0.226119 -1.416987 30 6 0 6.415554 0.134392 -0.662836 31 6 0 7.675686 0.499464 -1.251992 32 1 0 -1.522903 -1.974265 1.051126 33 1 0 -0.335061 1.139788 1.120122 34 1 0 -1.708662 0.407030 1.988985 35 1 0 -0.118684 -2.072801 -1.667794 36 1 0 -1.769875 -2.649089 -1.348384 37 1 0 -0.384394 -3.458557 -0.591139 38 1 0 -1.020714 1.236754 -1.346080 39 1 0 -2.697592 0.027128 -2.560605 40 1 0 -5.980162 -1.235947 0.930352 41 1 0 -5.099539 -0.319866 -3.174283 42 1 0 -3.663240 1.988303 2.321538 43 1 0 3.089883 -1.147456 3.230604 44 1 0 -3.107206 4.364418 -1.056905 45 1 0 5.132914 -1.030900 2.246581 46 1 0 3.110534 -0.060449 -1.415496 47 1 0 7.286390 -0.390597 1.238505 48 1 0 5.283764 0.574036 -2.442962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973406 3.359282 6.047377 2.987955 0.000000 6 N 2.561358 5.338021 8.681584 3.079493 4.869735 7 N 5.886408 4.484267 6.303929 2.865344 1.348914 8 N 7.041423 4.498226 5.883518 4.818327 2.186676 9 N 9.346535 12.839585 15.735292 9.501004 11.235615 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835256 3.118739 6.349890 2.386590 3.818167 12 C 3.568689 2.874272 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150221 6.368483 2.810525 5.007486 15 C 1.745315 4.160210 7.818257 2.983631 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280168 17 C 6.217193 3.612242 3.610599 2.754201 3.637485 18 C 2.535547 6.255127 9.940478 4.325570 5.687848 19 C 6.530495 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596929 21 C 5.816037 3.380409 5.777493 4.225680 1.341887 22 C 1.715825 6.004847 10.124961 5.050054 5.825913 23 C 7.475464 3.588807 1.339781 4.991890 4.854587 24 C 3.981839 7.635534 11.095014 5.128402 6.689152 25 C 7.007957 4.992572 6.176246 4.080950 2.086360 26 C 4.700654 8.726526 12.399801 6.498719 7.833053 27 C 4.972033 8.049487 11.022580 4.847557 6.776003 28 C 6.075740 10.000702 13.501298 7.427014 8.875325 29 C 6.289770 9.413891 12.243117 6.028866 7.954795 30 C 6.757158 10.308357 13.429449 7.224375 8.928594 31 C 8.191114 11.707063 14.694792 8.462801 10.189423 32 H 2.790745 2.393075 6.062886 3.303600 4.043613 33 H 3.269384 3.867785 7.411266 2.534702 2.078935 34 H 3.210745 2.281273 6.431235 3.349415 2.061084 35 H 4.397999 4.978184 6.912489 2.503118 5.188679 36 H 4.820728 3.969683 5.435470 3.111385 5.134281 37 H 3.894288 4.687474 7.065467 3.832999 5.915798 38 H 5.159936 4.537378 6.325637 0.973334 2.547134 39 H 6.416827 4.489070 4.495154 2.346784 3.914046 40 H 6.947196 2.580557 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773564 5.428820 42 H 5.671224 2.960607 5.834305 4.872477 2.128852 43 H 2.452293 6.810862 11.084371 6.082138 6.623218 44 H 7.964860 5.991960 6.594716 4.684512 3.127058 45 H 4.426999 8.700989 12.637317 6.990471 8.065983 46 H 4.901561 7.423910 10.095331 3.916341 6.101739 47 H 6.777903 10.863589 14.498223 8.467974 9.789889 48 H 7.115629 9.891106 12.362428 6.194857 8.268322 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943435 13.032031 0.000000 10 C 3.210535 2.970093 4.411953 10.367604 0.000000 11 C 2.487357 4.469378 5.834277 10.043995 1.555731 12 C 3.582973 2.427032 3.601478 10.444187 1.547704 13 C 4.646529 3.294976 4.151344 11.792916 1.531801 14 C 2.991076 5.401551 6.896670 10.058759 2.546189 15 C 1.295712 4.945136 6.473436 8.868188 2.533946 16 C 5.512700 4.080709 4.239718 12.905510 2.561904 17 C 5.450260 3.624131 4.530726 12.157977 2.550868 18 C 1.380455 6.093209 7.844578 6.862831 4.402640 19 C 6.838513 4.971878 4.700293 14.196613 3.854796 20 C 6.787457 4.592784 4.965748 13.509286 3.841990 21 C 6.094247 2.198818 1.322156 12.499084 3.526257 22 C 2.315410 6.489814 7.940676 7.763169 4.758774 23 C 7.360755 5.160415 5.024567 14.443868 4.321109 24 C 2.459833 6.866168 8.780026 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094642 4.072615 26 C 3.739109 8.065453 9.891710 4.831458 6.812345 27 C 2.840020 6.684685 8.780518 4.833188 5.581429 28 C 4.876912 8.955016 10.870079 3.508824 7.916764 29 C 4.224298 7.729923 9.866267 3.509617 6.881843 30 C 5.069790 8.804317 10.857812 2.596056 7.946013 31 C 6.473931 9.962482 12.041606 1.157893 9.275808 32 H 3.328404 4.935030 5.914110 10.940015 2.141108 33 H 3.024460 2.720020 4.205415 9.469916 2.158785 34 H 3.985762 3.302160 3.914783 11.049472 2.200495 35 H 2.746878 5.333688 7.092909 9.263829 2.808511 36 H 4.030402 5.489105 6.788543 11.018656 2.767405 37 H 3.216358 6.408294 7.849499 10.085583 3.494129 38 H 3.794351 2.055951 4.154708 9.728655 1.936569 39 H 5.212321 3.583045 4.914512 11.444223 2.723089 40 H 7.581287 5.774296 5.179883 15.046590 4.715562 41 H 7.524457 5.209103 5.612637 13.910409 4.717616 42 H 6.392545 3.226186 2.154345 13.054605 3.916114 43 H 3.358067 7.319917 8.667180 7.726608 5.769268 44 H 7.262472 2.101851 2.150449 12.344369 4.910918 45 H 4.091874 8.459838 10.127896 5.636048 7.099040 46 H 2.466217 5.917207 8.075752 5.653354 4.795730 47 H 5.842176 9.913347 11.766096 3.487300 8.898981 48 H 4.859720 7.875806 10.075572 3.488178 7.215190 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393442 3.849215 4.492097 17 C 3.545891 3.662362 1.395449 3.581840 4.887462 18 C 3.670445 4.415782 5.878292 4.268982 2.216207 19 C 4.441822 4.372820 2.449471 4.862571 5.827116 20 C 4.720431 4.817820 2.436606 4.643329 6.143074 21 C 4.797899 2.528389 3.431237 6.004033 5.390097 22 C 3.914207 4.499513 6.159344 4.777175 2.434893 23 C 5.056114 5.075639 2.789309 5.167197 6.510992 24 C 4.938538 5.560562 7.016720 5.310071 3.584609 25 C 5.598197 3.473045 4.010939 6.515232 6.178485 26 C 6.158514 6.707915 8.314631 6.567094 4.720254 27 C 5.221239 5.807877 7.019521 5.360318 4.125126 28 C 7.352756 7.845345 9.418986 7.640338 5.970889 29 C 6.584398 7.088686 8.293266 6.626823 5.510811 30 C 7.534779 8.010560 9.409039 7.665448 6.300202 31 C 8.918642 9.347911 10.717410 8.977305 7.720465 32 H 1.095172 2.810082 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721110 1.089949 2.898238 4.204143 3.026225 35 H 2.159321 4.167300 3.515730 1.090433 2.734106 36 H 2.170117 4.239997 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226648 2.447236 2.689634 3.762389 3.748963 39 H 3.730041 3.917956 2.132777 3.569881 4.906353 40 H 5.160961 5.044288 3.425997 5.656406 6.477613 41 H 5.600925 5.737745 3.423524 5.337801 6.997640 42 H 4.941324 2.861446 3.750995 6.231358 5.523395 43 H 4.949239 5.357356 7.155714 5.826232 3.494563 44 H 6.457930 4.456084 4.798403 7.242259 7.037081 45 H 6.334314 6.881300 8.582133 6.861703 4.839718 46 H 4.574569 5.196099 6.166622 4.617140 3.723201 47 H 8.290883 8.755114 10.407623 8.609658 6.866757 48 H 7.055577 7.524331 8.543924 6.967035 6.148410 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398740 4.189237 6.859921 4.127144 4.809229 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531114 4.159346 7.377925 5.128846 4.792023 26 C 9.121721 9.106154 2.508297 10.483589 10.473151 27 C 8.092830 7.513888 2.483594 9.390184 8.886956 28 C 10.316853 10.099795 3.779015 11.670382 11.478466 29 C 9.415905 8.685044 3.763030 10.695053 10.045669 30 C 10.448302 9.911563 4.266798 11.766141 11.284963 31 C 11.802143 11.137166 5.704945 13.104661 12.499391 32 H 2.764989 3.840236 4.315442 3.983076 4.804383 33 H 4.122717 4.471344 3.648951 5.449179 5.723126 34 H 2.942549 4.211787 4.667383 4.231141 5.211950 35 H 4.560609 3.778952 4.066313 5.578485 4.940559 36 H 3.393696 2.953436 5.334117 4.168964 3.801351 37 H 4.581387 4.586180 4.292223 5.538646 5.538123 38 H 3.964818 2.858737 4.913365 5.016016 4.172595 39 H 3.354320 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412904 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330982 4.695768 7.083385 3.994108 5.207156 43 H 7.561851 8.280495 2.213114 8.908309 9.542034 44 H 5.405544 4.679180 8.120142 5.875546 5.195336 45 H 9.245999 9.498327 2.735567 10.610798 10.839821 46 H 7.322593 6.547547 2.671347 8.575339 7.909939 47 H 11.253727 11.133750 4.655852 12.616026 12.510990 48 H 9.754709 8.768513 4.633224 10.978460 10.094619 21 22 23 24 25 21 C 0.000000 22 C 6.828755 0.000000 23 C 4.758404 8.822300 0.000000 24 C 7.921349 2.537252 9.766832 0.000000 25 C 2.090488 7.697033 5.220355 8.152740 0.000000 26 C 9.006326 3.024568 11.070632 1.401107 9.319190 27 C 8.082636 3.766187 9.711538 1.400661 7.965158 28 C 10.080081 4.406230 12.172977 2.421725 10.190280 29 C 9.261571 4.947826 10.946253 2.421504 8.964088 30 C 10.194770 5.204318 12.116351 2.791898 10.028369 31 C 11.455867 6.618326 13.393470 4.230061 11.145630 32 H 4.771198 4.231647 4.833510 5.696984 5.925311 33 H 3.247145 3.812092 6.102911 4.677490 3.887983 34 H 2.643768 4.432747 5.190447 5.956542 4.134246 35 H 6.320107 4.865796 5.704531 4.856657 6.508982 36 H 5.987227 5.799075 4.309327 6.372100 6.460068 37 H 6.876425 4.680711 5.933329 5.332225 7.535405 38 H 3.771795 5.619503 5.062889 5.615328 3.253208 39 H 4.685575 7.216240 3.372961 7.353924 4.246634 40 H 4.577366 8.517831 2.162733 9.982242 5.825374 41 H 5.647591 9.387432 2.141042 9.782375 5.308941 42 H 1.081177 6.850740 4.882507 8.259326 3.151402 43 H 7.547581 1.079854 9.792208 2.941926 8.482236 44 H 3.134655 8.547867 5.754041 8.766372 1.080431 45 H 9.154076 2.729476 11.315849 2.161583 9.689082 46 H 7.435526 4.028617 8.799715 2.146040 7.201710 47 H 10.955961 5.071114 13.168132 3.406358 11.128332 48 H 9.588959 5.889946 11.098071 3.406360 9.065668 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385772 2.791236 0.000000 29 C 2.790236 1.386821 2.427830 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806451 6.149693 8.075891 7.528629 8.390661 33 H 5.780757 4.950216 6.877445 6.193655 7.054117 34 H 6.989019 6.420749 8.219765 7.741297 8.550402 35 H 6.176523 4.654232 7.115975 5.837075 6.969785 36 H 7.648289 6.342995 8.704420 7.577623 8.672889 37 H 6.462737 5.534624 7.555798 6.775034 7.691146 38 H 6.955110 5.254480 7.815464 6.342895 7.548517 39 H 8.744791 6.943551 9.630499 8.022761 9.309268 40 H 11.153289 10.224969 12.388483 11.556664 12.572584 41 H 11.163474 9.422883 12.095302 10.502748 11.794536 42 H 9.274484 8.582572 10.428189 9.816459 10.673592 43 H 2.918426 4.303597 4.249164 5.302173 5.278456 44 H 9.939365 8.434724 10.709455 9.324351 10.427434 45 H 1.084615 3.403695 2.134333 3.874720 3.386411 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149640 3.875324 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379081 3.333625 0.000000 34 H 9.928669 2.566058 1.782873 0.000000 35 H 8.218372 3.061711 4.259111 4.695703 0.000000 36 H 9.956973 2.504802 4.744239 4.525665 1.777798 37 H 9.003752 2.489248 4.906691 4.832544 1.774855 38 H 8.728106 4.038494 2.561577 3.504907 3.445332 39 H 10.466158 4.293026 4.513016 4.671303 3.443484 40 H 13.937592 4.519609 6.127585 4.697424 6.465881 41 H 12.944994 5.777841 6.578203 6.219787 5.491011 42 H 11.981569 4.679417 3.638702 2.536019 6.706059 43 H 6.620845 5.168320 4.627727 5.194621 5.928362 44 H 11.456295 6.865327 4.777287 5.185970 7.123359 45 H 4.587779 6.827806 5.989953 6.995796 6.632282 46 H 4.602265 5.587097 4.443203 5.918926 3.813274 47 H 2.673263 8.952472 7.774484 9.061478 8.130898 48 H 2.673062 8.064317 6.677338 8.280343 6.065730 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080954 4.623817 2.397954 0.000000 40 H 4.991605 6.210278 5.991036 4.955543 0.000000 41 H 4.454867 6.225480 4.733096 2.503269 4.296828 42 H 6.209555 6.993054 4.582487 5.349206 4.207056 43 H 6.843924 5.658402 6.597538 8.271192 9.357602 44 H 7.145817 8.296359 3.770856 4.608793 6.600542 45 H 7.949265 6.662346 7.477740 9.249069 11.192630 46 H 5.524849 4.943807 4.330678 5.920580 9.461795 47 H 9.685490 8.461731 8.850781 10.690538 13.297029 48 H 7.832016 7.198547 6.433413 8.000937 11.896694 41 42 43 44 45 41 H 0.000000 42 H 6.131448 0.000000 43 H 10.429483 7.500937 0.000000 44 H 5.513184 4.167610 9.336348 0.000000 45 H 11.601483 9.300189 2.270652 10.388553 0.000000 46 H 8.400352 8.002926 4.771609 7.639917 4.294485 47 H 13.148723 11.257287 4.706587 11.657869 2.462451 48 H 10.447338 10.234720 6.321867 9.311097 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486200 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893680 0.0618306 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2991483525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000558 -0.000003129 -0.000001887 2 9 0.000000329 -0.000002438 -0.000000464 3 9 -0.000000158 0.000001253 -0.000000151 4 8 -0.000000203 0.000001424 0.000000587 5 7 -0.000000427 -0.000001198 0.000002850 6 7 -0.000000223 -0.000000231 -0.000001335 7 7 -0.000000108 0.000000201 0.000003663 8 7 -0.000000031 -0.000001353 0.000005037 9 7 -0.000000478 0.000002701 -0.000000021 10 6 -0.000000011 0.000000073 0.000000024 11 6 0.000000128 -0.000000335 -0.000001648 12 6 0.000000219 -0.000001406 0.000001287 13 6 -0.000000130 0.000000320 0.000000085 14 6 0.000000060 0.000000981 -0.000002837 15 6 0.000000428 -0.000001060 -0.000001770 16 6 0.000000235 -0.000000828 -0.000000397 17 6 -0.000000206 0.000001886 0.000000327 18 6 0.000000133 -0.000001069 -0.000001241 19 6 0.000000027 -0.000000622 -0.000000390 20 6 -0.000000204 0.000002238 0.000000178 21 6 0.000000060 -0.000001800 0.000003517 22 6 0.000000383 -0.000002870 -0.000001509 23 6 -0.000000126 0.000000941 0.000000029 24 6 0.000000237 -0.000000343 -0.000001078 25 6 -0.000000411 0.000000054 0.000004959 26 6 0.000000386 -0.000001055 -0.000001393 27 6 -0.000000059 0.000001360 -0.000000841 28 6 -0.000000028 -0.000000323 -0.000001181 29 6 -0.000000070 0.000002057 -0.000000271 30 6 -0.000000165 0.000001300 -0.000000628 31 6 -0.000000080 0.000002115 -0.000000402 32 1 0.000000270 -0.000001433 -0.000002017 33 1 0.000000102 -0.000001406 0.000001600 34 1 0.000000195 -0.000002576 0.000000823 35 1 -0.000000089 0.000001994 -0.000002367 36 1 0.000000014 0.000001474 -0.000002876 37 1 0.000000177 0.000000662 -0.000004058 38 1 -0.000000317 0.000001536 0.000001758 39 1 -0.000000351 0.000002924 0.000000532 40 1 0.000000231 -0.000001616 -0.000000560 41 1 -0.000000426 0.000003463 0.000000407 42 1 0.000000158 -0.000003128 0.000002941 43 1 0.000000522 -0.000003740 -0.000001714 44 1 -0.000000485 0.000001026 0.000005864 45 1 0.000000374 -0.000002318 -0.000001787 46 1 -0.000000224 0.000001909 -0.000000403 47 1 0.000000180 -0.000000946 -0.000001327 48 1 -0.000000395 0.000003328 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001605 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 0.000000068 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 1.16D-10 DEPred=-3.37D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00273 0.00387 0.00516 0.00573 Eigenvalues --- 0.00917 0.01010 0.01291 0.01515 0.01538 Eigenvalues --- 0.01630 0.01854 0.01962 0.02091 0.02110 Eigenvalues --- 0.02147 0.02157 0.02187 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02299 0.02358 0.02496 Eigenvalues --- 0.02514 0.02780 0.02813 0.02948 0.04098 Eigenvalues --- 0.04887 0.05210 0.05361 0.05642 0.05652 Eigenvalues --- 0.05730 0.05817 0.06393 0.06720 0.07081 Eigenvalues --- 0.07894 0.08305 0.08402 0.09264 0.12601 Eigenvalues --- 0.14578 0.14956 0.15811 0.15956 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16025 0.16064 0.16142 0.16301 0.17258 Eigenvalues --- 0.17769 0.20127 0.20551 0.21544 0.22027 Eigenvalues --- 0.22501 0.22775 0.23426 0.23992 0.24120 Eigenvalues --- 0.24413 0.24487 0.24918 0.25000 0.25252 Eigenvalues --- 0.25477 0.25803 0.26042 0.27020 0.27877 Eigenvalues --- 0.28435 0.29458 0.30252 0.30732 0.31746 Eigenvalues --- 0.32949 0.33463 0.33983 0.34386 0.34560 Eigenvalues --- 0.34571 0.34631 0.34799 0.35113 0.35180 Eigenvalues --- 0.35476 0.35498 0.35537 0.35628 0.35661 Eigenvalues --- 0.35748 0.35792 0.35956 0.36114 0.36312 Eigenvalues --- 0.37166 0.39909 0.40749 0.42211 0.42605 Eigenvalues --- 0.43036 0.43512 0.44579 0.46113 0.46472 Eigenvalues --- 0.46758 0.47046 0.47413 0.47543 0.47706 Eigenvalues --- 0.48203 0.49207 0.50559 0.50875 0.52525 Eigenvalues --- 0.53134 0.53375 0.54844 0.56875 0.61018 Eigenvalues --- 0.64250 0.66590 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.96064293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44988 0.55012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 -0.00000 0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 -0.00000 0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 0.00000 2.04887 R51 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 A1 1.56053 0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 0.00000 2.13394 A63 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30804 -0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02885 0.00000 0.00001 0.00000 0.00001 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96473 0.00000 0.00001 0.00000 0.00001 1.96474 D14 -2.24210 0.00000 0.00001 0.00000 0.00002 -2.24208 D15 -0.17195 0.00000 0.00001 0.00000 0.00002 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00001 -0.00000 -0.00001 -3.01886 D19 0.12922 -0.00000 -0.00001 -0.00000 -0.00001 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29165 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 0.00000 0.00000 -2.94397 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10376 -0.00000 0.00000 0.00000 0.00000 0.10376 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21032 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02958 0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 -0.00000 0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 -0.00000 0.00000 -0.00000 -2.25825 D66 0.88199 0.00000 -0.00000 0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 -0.00000 0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 -0.00000 0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12610 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95464 -0.00000 -0.00004 -0.00000 -0.00004 -2.95468 D90 0.18711 -0.00000 -0.00004 -0.00000 -0.00004 0.18706 D91 0.19570 -0.00000 -0.00004 -0.00000 -0.00004 0.19565 D92 -2.94574 -0.00000 -0.00004 -0.00000 -0.00004 -2.94579 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13307 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.937853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558257 2.612198 2 9 0 -3.552797 -0.913472 1.744697 3 9 0 -6.942273 -0.983785 -1.480276 4 8 0 -0.784727 0.299793 -1.228687 5 7 0 -2.195085 2.003857 0.780029 6 7 0 1.567061 -1.040566 0.239581 7 7 0 -1.987671 2.740473 -0.330802 8 7 0 -3.818708 3.468487 0.763970 9 7 0 8.690406 0.793393 -1.725980 10 6 0 -1.505636 -0.182740 -0.121260 11 6 0 -0.868712 -1.542328 0.286355 12 6 0 -1.380653 0.832189 1.040499 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781414 -2.492659 -0.910475 15 6 0 0.496270 -1.355251 0.897796 16 6 0 -3.934130 -0.758531 0.456869 17 6 0 -3.422976 -0.244147 -1.802618 18 6 0 2.665675 -0.935737 1.068867 19 6 0 -5.270530 -0.961039 0.160302 20 6 0 -4.755764 -0.438716 -2.154001 21 6 0 -3.296032 2.440597 1.410769 22 6 0 2.411264 -1.178428 2.391194 23 6 0 -5.654891 -0.793810 -1.161575 24 6 0 3.970061 -0.574372 0.482550 25 6 0 -2.984942 3.607712 -0.295457 26 6 0 5.154759 -0.667930 1.224734 27 6 0 4.028573 -0.127832 -0.843734 28 6 0 6.371134 -0.315015 0.662376 29 6 0 5.240756 0.226069 -1.417005 30 6 0 6.415555 0.134388 -0.662838 31 6 0 7.675687 0.499458 -1.251994 32 1 0 -1.522903 -1.974268 1.051119 33 1 0 -0.335063 1.139783 1.120129 34 1 0 -1.708665 0.407020 1.988986 35 1 0 -0.118684 -2.072794 -1.667803 36 1 0 -1.769875 -2.649084 -1.348394 37 1 0 -0.384393 -3.458554 -0.591152 38 1 0 -1.020717 1.236760 -1.346075 39 1 0 -2.697591 0.027139 -2.560605 40 1 0 -5.980163 -1.235954 0.930343 41 1 0 -5.099537 -0.319856 -3.174287 42 1 0 -3.663231 1.988303 2.321559 43 1 0 3.089881 -1.147466 3.230602 44 1 0 -3.107208 4.364427 -1.056879 45 1 0 5.132903 -1.030812 2.246610 46 1 0 3.110546 -0.060532 -1.415525 47 1 0 7.286379 -0.390516 1.238532 48 1 0 5.283777 0.573949 -2.442993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535232 4.239721 6.294938 0.000000 5 N 4.973403 3.359282 6.047378 2.987956 0.000000 6 N 2.561358 5.338022 8.681584 3.079494 4.869736 7 N 5.886407 4.484265 6.303925 2.865344 1.348914 8 N 7.041418 4.498233 5.883539 4.818334 2.186676 9 N 9.346537 12.839588 15.735292 9.501005 11.235623 10 C 3.803127 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349890 2.386590 3.818167 12 C 3.568687 2.874272 6.370533 2.405780 1.450499 13 C 4.987395 2.363994 4.129085 2.416442 2.827390 14 C 3.954205 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983631 4.305910 16 C 5.220256 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255128 9.940478 4.325570 5.687848 19 C 6.530495 2.337343 2.342379 4.862244 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596930 21 C 5.816032 3.380417 5.777509 4.225686 1.341887 22 C 1.715825 6.004847 10.124961 5.050053 5.825911 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635535 11.095015 5.128402 6.689154 25 C 7.007953 4.992573 6.176254 4.080955 2.086359 26 C 4.700654 8.726522 12.399800 6.498713 7.833034 27 C 4.972035 8.049495 11.022582 4.847567 6.776032 28 C 6.075740 10.000698 13.501297 7.427009 8.875309 29 C 6.289772 9.413898 12.243118 6.028876 7.954823 30 C 6.757159 10.308360 13.429449 7.224376 8.928600 31 C 8.191116 11.707066 14.694792 8.462802 10.189429 32 H 2.790745 2.393075 6.062886 3.303600 4.043612 33 H 3.269380 3.867784 7.411267 2.534703 2.078935 34 H 3.210742 2.281272 6.431234 3.349415 2.061084 35 H 4.398001 4.978183 6.912487 2.503119 5.188680 36 H 4.820728 3.969681 5.435468 3.111386 5.134282 37 H 3.894289 4.687474 7.065466 3.833000 5.915798 38 H 5.159936 4.537378 6.325635 0.973334 2.547135 39 H 6.416826 4.489070 4.495154 2.346784 3.914047 40 H 6.947195 2.580556 2.607744 5.832022 4.984555 41 H 8.322580 5.190490 2.589624 4.773563 5.428821 42 H 5.671218 2.960619 5.834328 4.872483 2.128852 43 H 2.452292 6.810861 11.084371 6.082138 6.623217 44 H 7.964857 5.991961 6.594723 4.684516 3.127058 45 H 4.426998 8.700981 12.637317 6.990461 8.065946 46 H 4.901564 7.423924 10.095334 3.916363 6.101793 47 H 6.777902 10.863582 14.498221 8.467966 9.789861 48 H 7.115631 9.891117 12.362430 6.194872 8.268366 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613730 10.943445 13.032034 0.000000 10 C 3.210536 2.970091 4.411960 10.367605 0.000000 11 C 2.487357 4.469378 5.834282 10.043995 1.555731 12 C 3.582974 2.427032 3.601478 10.444192 1.547703 13 C 4.646529 3.294973 4.151357 11.792918 1.531801 14 C 2.991076 5.401551 6.896679 10.058756 2.546190 15 C 1.295712 4.945137 6.473437 8.868188 2.533947 16 C 5.512700 4.080706 4.239730 12.905512 2.561904 17 C 5.450260 3.624128 4.530743 12.157977 2.550868 18 C 1.380455 6.093211 7.844575 6.862832 4.402640 19 C 6.838513 4.971875 4.700309 14.196614 3.854796 20 C 6.787457 4.592781 4.965769 13.509285 3.841990 21 C 6.094248 2.198818 1.322156 12.499087 3.526263 22 C 2.315410 6.489814 7.940669 7.763171 4.758774 23 C 7.360756 5.160411 5.024587 14.443868 4.321109 24 C 2.459833 6.866172 8.780024 5.387954 5.522791 25 C 6.527900 1.322082 1.355335 12.094650 4.072618 26 C 3.739112 8.065434 9.891681 4.831458 6.812340 27 C 2.840016 6.684719 8.780549 4.833188 5.581438 28 C 4.876914 8.955001 10.870054 3.508824 7.916760 29 C 4.224295 7.729956 9.866296 3.509617 6.881851 30 C 5.069790 8.804326 10.857814 2.596056 7.946014 31 C 6.473931 9.962492 12.041609 1.157893 9.275810 32 H 3.328404 4.935028 5.914115 10.940015 2.141108 33 H 3.024461 2.720022 4.205412 9.469922 2.158786 34 H 3.985763 3.302160 3.914782 11.049477 2.200495 35 H 2.746879 5.333688 7.092918 9.263827 2.808511 36 H 4.030402 5.489104 6.788555 11.018653 2.767406 37 H 3.216358 6.408293 7.849507 10.085578 3.494129 38 H 3.794353 2.055951 4.154714 9.728660 1.936569 39 H 5.212321 3.583043 4.914527 11.444223 2.723089 40 H 7.581288 5.774292 5.179897 15.046591 4.715562 41 H 7.524457 5.209101 5.612659 13.910408 4.717616 42 H 6.392545 3.226186 2.154345 13.054606 3.916122 43 H 3.358067 7.319918 8.667173 7.726612 5.769267 44 H 7.262476 2.101851 2.150449 12.344379 4.910921 45 H 4.091881 8.459801 10.127845 5.636047 7.099030 46 H 2.466209 5.917270 8.075811 5.653354 4.795747 47 H 5.842179 9.913320 11.766055 3.487301 8.898973 48 H 4.859715 7.875858 10.075623 3.488178 7.215202 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662362 1.395449 3.581840 4.887462 18 C 3.670445 4.415782 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797904 2.528389 3.431249 6.004040 5.390098 22 C 3.914207 4.499511 6.159344 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167196 6.510991 24 C 4.938538 5.560563 7.016720 5.310071 3.584609 25 C 5.598199 3.473046 4.010944 6.515236 6.178486 26 C 6.158517 6.707900 8.314628 6.567108 4.720256 27 C 5.221235 5.807900 7.019527 5.360302 4.125124 28 C 7.352759 7.845333 9.418983 7.640349 5.970891 29 C 6.584395 7.088707 8.293272 6.626808 5.510810 30 C 7.534779 8.010565 9.409040 7.665446 6.300202 31 C 8.918642 9.347916 10.717411 8.977303 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721109 1.089949 2.898237 4.204142 3.026225 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226648 2.447237 2.689633 3.762390 3.748964 39 H 3.730041 3.917956 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337800 6.997640 42 H 4.941330 2.861446 3.751009 6.231366 5.523396 43 H 4.949239 5.357355 7.155714 5.826232 3.494563 44 H 6.457932 4.456085 4.798407 7.242264 7.037082 45 H 6.334322 6.881271 8.582127 6.861729 4.839723 46 H 4.574561 5.196140 6.166634 4.617106 3.723197 47 H 8.290888 8.755093 10.407618 8.609675 6.866760 48 H 7.055571 7.524362 8.543932 6.967010 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398752 4.189251 6.859918 4.127159 4.809246 22 C 6.646951 7.245640 1.368274 8.002131 8.518935 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254290 9.116459 25 C 4.531118 4.159354 7.377925 5.128851 4.792032 26 C 9.121718 9.106152 2.508298 10.483586 10.473149 27 C 8.092836 7.513892 2.483595 9.390188 8.886958 28 C 10.316851 10.099793 3.779016 11.670380 11.478464 29 C 9.415911 8.685047 3.763030 10.695057 10.045671 30 C 10.448303 9.911563 4.266799 11.766142 11.284963 31 C 11.802144 11.137166 5.704946 13.104662 12.499390 32 H 2.764989 3.840236 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648950 5.449179 5.723127 34 H 2.942548 4.211786 4.667383 4.231141 5.211950 35 H 4.560608 3.778951 4.066314 5.578484 4.940557 36 H 3.393695 2.953436 5.334118 4.168962 3.801350 37 H 4.581386 4.586180 4.292224 5.538645 5.538122 38 H 3.964816 2.858735 4.913367 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330999 4.695785 7.083381 3.994128 5.207176 43 H 7.561851 8.280495 2.213115 8.908308 9.542034 44 H 5.405547 4.679187 8.120142 5.875549 5.195344 45 H 9.245994 9.498324 2.735568 10.610795 10.839819 46 H 7.322604 6.547554 2.671348 8.575347 7.909943 47 H 11.253721 11.133746 4.655852 12.616022 12.510987 48 H 9.754717 8.768518 4.633224 10.978466 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828749 0.000000 23 C 4.758420 8.822299 0.000000 24 C 7.921347 2.537253 9.766832 0.000000 25 C 2.090488 7.697030 5.220362 8.152741 0.000000 26 C 9.006299 3.024566 11.070631 1.401107 9.319165 27 C 8.082663 3.766191 9.711541 1.400661 7.965192 28 C 10.080059 4.406230 12.172975 2.421726 10.190260 29 C 9.261597 4.947829 10.946256 2.421504 8.964122 30 C 10.194772 5.204320 12.116351 2.791899 10.028375 31 C 11.455870 6.618329 13.393470 4.230062 11.145637 32 H 4.771203 4.231647 4.833510 5.696984 5.925312 33 H 3.247141 3.812090 6.102911 4.677492 3.887983 34 H 2.643767 4.432746 5.190446 5.956544 4.134246 35 H 6.320114 4.865797 5.704529 4.856657 6.508987 36 H 5.987236 5.799076 4.309326 6.372100 6.460074 37 H 6.876431 4.680712 5.933328 5.332224 7.535409 38 H 3.771799 5.619503 5.062887 5.615331 3.253212 39 H 4.685587 7.216240 3.372961 7.353924 4.246642 40 H 4.577379 8.517831 2.162733 9.982243 5.825378 41 H 5.647608 9.387431 2.141042 9.782374 5.308951 42 H 1.081177 6.850732 4.882529 8.259322 3.151402 43 H 7.547574 1.079854 9.792207 2.941928 8.482233 44 H 3.134655 8.547865 5.754047 8.766375 1.080431 45 H 9.154030 2.729471 11.315847 2.161584 9.689036 46 H 7.435579 4.028623 8.799720 2.146040 7.201774 47 H 10.955924 5.071112 13.168129 3.406358 11.128296 48 H 9.589003 5.889950 11.098074 3.406361 9.065724 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149689 8.075894 7.528625 8.390661 33 H 5.780737 4.950245 6.877431 6.193680 7.054122 34 H 6.989005 6.420769 8.219756 7.741316 8.550407 35 H 6.176538 4.654214 7.115986 5.837059 6.969784 36 H 7.648302 6.342980 8.704430 7.577609 8.672888 37 H 6.462758 5.534598 7.555813 6.775011 7.691142 38 H 6.955100 5.254502 7.815456 6.342915 7.548522 39 H 8.744788 6.943554 9.630496 8.022764 9.309267 40 H 11.153287 10.224973 12.388481 11.556668 12.572585 41 H 11.163473 9.422884 12.095301 10.502748 11.794535 42 H 9.274457 8.582596 10.428165 9.816481 10.673591 43 H 2.918421 4.303604 4.249162 5.302180 5.278460 44 H 9.939341 8.434761 10.709435 9.324387 10.427441 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379087 3.333623 0.000000 34 H 9.928674 2.566055 1.782873 0.000000 35 H 8.218370 3.061711 4.259112 4.695703 0.000000 36 H 9.956971 2.504802 4.744240 4.525664 1.777798 37 H 9.003748 2.489249 4.906691 4.832543 1.774855 38 H 8.728111 4.038494 2.561579 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671302 3.443483 40 H 13.937593 4.519609 6.127585 4.697423 6.465880 41 H 12.944993 5.777841 6.578204 6.219787 5.491009 42 H 11.981569 4.679422 3.638697 2.536018 6.706066 43 H 6.620850 5.168319 4.627726 5.194620 5.928363 44 H 11.456304 6.865329 4.777288 5.185970 7.123364 45 H 4.587778 6.827815 5.989916 6.995769 6.632309 46 H 4.602265 5.587090 4.443256 5.918961 3.813236 47 H 2.673263 8.952476 7.774459 9.061460 8.130916 48 H 2.673062 8.064311 6.677377 8.280371 6.065703 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797998 0.000000 39 H 3.080955 4.623817 2.397952 0.000000 40 H 4.991603 6.210277 5.991035 4.955543 0.000000 41 H 4.454866 6.225479 4.733094 2.503269 4.296828 42 H 6.209566 6.993061 4.582492 5.349220 4.207076 43 H 6.843924 5.658402 6.597539 8.271191 9.357602 44 H 7.145823 8.296364 3.770859 4.608801 6.600544 45 H 7.949290 6.662386 7.477721 9.249066 11.192626 46 H 5.524819 4.943758 4.330719 5.920587 9.461803 47 H 9.685507 8.461757 8.850766 10.690534 13.297025 48 H 7.831992 7.198510 6.433443 8.000942 11.896700 41 42 43 44 45 41 H 0.000000 42 H 6.131468 0.000000 43 H 10.429482 7.500928 0.000000 44 H 5.513193 4.167609 9.336347 0.000000 45 H 11.601483 9.300142 2.270636 10.388507 0.000000 46 H 8.400354 8.002973 4.771619 7.639984 4.294485 47 H 13.148721 11.257250 4.706582 11.657832 2.462450 48 H 10.447339 10.234759 6.321877 9.311158 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986384222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3682 242. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003159 -0.000001934 2 9 0.000000305 -0.000002421 -0.000000535 3 9 -0.000000127 0.000001252 -0.000000129 4 8 -0.000000196 0.000001427 0.000000583 5 7 -0.000000030 -0.000001178 0.000002825 6 7 0.000000143 -0.000000180 -0.000001357 7 7 -0.000000243 0.000000227 0.000003738 8 7 -0.000000177 -0.000001255 0.000004799 9 7 -0.000000293 0.000002747 -0.000000112 10 6 -0.000000013 0.000000022 0.000000082 11 6 0.000000155 -0.000000409 -0.000001645 12 6 0.000000091 -0.000001377 0.000001321 13 6 -0.000000043 0.000000346 0.000000044 14 6 0.000000064 0.000001011 -0.000002808 15 6 0.000000144 -0.000001100 -0.000001554 16 6 0.000000102 -0.000000887 -0.000000254 17 6 -0.000000222 0.000001905 0.000000296 18 6 0.000000249 -0.000001109 -0.000001326 19 6 0.000000130 -0.000000618 -0.000000311 20 6 -0.000000274 0.000002231 0.000000232 21 6 0.000000002 -0.000001941 0.000003553 22 6 0.000000411 -0.000002750 -0.000001703 23 6 -0.000000123 0.000000964 -0.000000105 24 6 0.000000081 -0.000000325 -0.000001145 25 6 -0.000000351 0.000000113 0.000004992 26 6 0.000000228 -0.000001091 -0.000001435 27 6 -0.000000069 0.000001308 -0.000000598 28 6 0.000000112 -0.000000326 -0.000001179 29 6 -0.000000187 0.000002094 -0.000000304 30 6 -0.000000110 0.000001283 -0.000000605 31 6 -0.000000278 0.000002071 -0.000000294 32 1 0.000000289 -0.000001413 -0.000002073 33 1 0.000000068 -0.000001418 0.000001552 34 1 0.000000230 -0.000002574 0.000000843 35 1 -0.000000073 0.000002006 -0.000002396 36 1 0.000000007 0.000001481 -0.000002879 37 1 0.000000178 0.000000666 -0.000004046 38 1 -0.000000296 0.000001535 0.000001762 39 1 -0.000000354 0.000002900 0.000000515 40 1 0.000000211 -0.000001612 -0.000000579 41 1 -0.000000417 0.000003457 0.000000423 42 1 0.000000153 -0.000003149 0.000003048 43 1 0.000000518 -0.000003729 -0.000001702 44 1 -0.000000478 0.000001012 0.000005864 45 1 0.000000383 -0.000002366 -0.000001816 46 1 -0.000000196 0.000001946 -0.000000386 47 1 0.000000179 -0.000000975 -0.000001366 48 1 -0.000000382 0.000003360 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= -2.86D-11 DEPred=-3.94D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00263 0.00362 0.00512 0.00574 Eigenvalues --- 0.00917 0.01011 0.01278 0.01513 0.01526 Eigenvalues --- 0.01631 0.01854 0.01960 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02220 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02298 0.02358 0.02492 Eigenvalues --- 0.02512 0.02778 0.02812 0.02891 0.04095 Eigenvalues --- 0.04886 0.05196 0.05356 0.05638 0.05642 Eigenvalues --- 0.05724 0.05796 0.06329 0.06688 0.07061 Eigenvalues --- 0.07889 0.08292 0.08391 0.09264 0.12608 Eigenvalues --- 0.14547 0.14748 0.15830 0.15958 0.15981 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16024 0.16063 0.16141 0.16295 0.17247 Eigenvalues --- 0.17742 0.19826 0.20445 0.21615 0.22031 Eigenvalues --- 0.22511 0.22764 0.23430 0.23990 0.24100 Eigenvalues --- 0.24407 0.24430 0.24908 0.24999 0.25224 Eigenvalues --- 0.25445 0.25800 0.26034 0.26995 0.27889 Eigenvalues --- 0.28263 0.29452 0.30270 0.30742 0.31736 Eigenvalues --- 0.32945 0.33276 0.33997 0.34385 0.34552 Eigenvalues --- 0.34572 0.34624 0.34817 0.35113 0.35208 Eigenvalues --- 0.35475 0.35498 0.35532 0.35620 0.35670 Eigenvalues --- 0.35747 0.35794 0.35963 0.36116 0.36306 Eigenvalues --- 0.37150 0.39850 0.40685 0.42214 0.42599 Eigenvalues --- 0.42994 0.43432 0.44557 0.46113 0.46397 Eigenvalues --- 0.46754 0.46982 0.47409 0.47546 0.47715 Eigenvalues --- 0.48241 0.49013 0.50564 0.50754 0.52513 Eigenvalues --- 0.53130 0.53335 0.54820 0.56878 0.60871 Eigenvalues --- 0.64170 0.66584 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.38287375D-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= 1.64142004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 -0.00000 0.00000 -0.00000 -0.00000 -2.24209 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17194 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 0.00000 0.00000 -2.94397 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10376 0.00000 0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D57 -1.05964 -0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 -0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95468 -0.00000 0.00000 -0.00001 -0.00001 -2.95470 D90 0.18706 -0.00000 0.00000 -0.00001 -0.00001 0.18705 D91 0.19565 -0.00000 0.00000 -0.00002 -0.00002 0.19563 D92 -2.94579 -0.00000 0.00000 -0.00002 -0.00002 -2.94580 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 -0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.050783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558260 2.612197 2 9 0 -3.552798 -0.913475 1.744695 3 9 0 -6.942272 -0.983783 -1.480280 4 8 0 -0.784727 0.299797 -1.228684 5 7 0 -2.195086 2.003856 0.780034 6 7 0 1.567062 -1.040564 0.239581 7 7 0 -1.987672 2.740476 -0.330795 8 7 0 -3.818713 3.468482 0.763973 9 7 0 8.690407 0.793388 -1.725984 10 6 0 -1.505636 -0.182738 -0.121259 11 6 0 -0.868712 -1.542326 0.286354 12 6 0 -1.380654 0.832189 1.040502 13 6 0 -2.976781 -0.398527 -0.489471 14 6 0 -0.781414 -2.492656 -0.910476 15 6 0 0.496270 -1.355251 0.897796 16 6 0 -3.934130 -0.758532 0.456868 17 6 0 -3.422974 -0.244143 -1.802618 18 6 0 2.665675 -0.935737 1.068867 19 6 0 -5.270529 -0.961039 0.160299 20 6 0 -4.755762 -0.438712 -2.154002 21 6 0 -3.296037 2.440593 1.410771 22 6 0 2.411266 -1.178432 2.391193 23 6 0 -5.654890 -0.793808 -1.161578 24 6 0 3.970062 -0.574372 0.482550 25 6 0 -2.984945 3.607711 -0.295451 26 6 0 5.154758 -0.667916 1.224738 27 6 0 4.028575 -0.127848 -0.843740 28 6 0 6.371133 -0.315002 0.662379 29 6 0 5.240758 0.226052 -1.417012 30 6 0 6.415556 0.134385 -0.662840 31 6 0 7.675688 0.499454 -1.251997 32 1 0 -1.522902 -1.974268 1.051118 33 1 0 -0.335064 1.139784 1.120133 34 1 0 -1.708667 0.407018 1.988988 35 1 0 -0.118684 -2.072790 -1.667804 36 1 0 -1.769875 -2.649081 -1.348396 37 1 0 -0.384393 -3.458551 -0.591154 38 1 0 -1.020717 1.236764 -1.346071 39 1 0 -2.697589 0.027145 -2.560604 40 1 0 -5.980163 -1.235956 0.930339 41 1 0 -5.099534 -0.319850 -3.174289 42 1 0 -3.663237 1.988296 2.321560 43 1 0 3.089882 -1.147473 3.230601 44 1 0 -3.107211 4.364428 -1.056872 45 1 0 5.132901 -1.030785 2.246618 46 1 0 3.110550 -0.060558 -1.415534 47 1 0 7.286376 -0.390492 1.238538 48 1 0 5.283781 0.573920 -2.443003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535232 4.239721 6.294938 0.000000 5 N 4.973405 3.359282 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681584 3.079493 4.869737 7 N 5.886408 4.484265 6.303926 2.865344 1.348914 8 N 7.041420 4.498230 5.883533 4.818332 2.186676 9 N 9.346537 12.839590 15.735290 9.501005 11.235627 10 C 3.803127 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349890 2.386590 3.818167 12 C 3.568688 2.874272 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150218 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983631 4.305911 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255130 9.940478 4.325570 5.687850 19 C 6.530497 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596930 21 C 5.816035 3.380415 5.777505 4.225685 1.341887 22 C 1.715825 6.004849 10.124962 5.050053 5.825913 23 C 7.475465 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635536 11.095014 5.128402 6.689156 25 C 7.007955 4.992572 6.176251 4.080954 2.086359 26 C 4.700654 8.726522 12.399800 6.498710 7.833029 27 C 4.972036 8.049498 11.022581 4.847570 6.776043 28 C 6.075740 10.000699 13.501296 7.427006 8.875306 29 C 6.289773 9.413901 12.243117 6.028878 7.954833 30 C 6.757160 10.308361 13.429448 7.224376 8.928604 31 C 8.191116 11.707067 14.694790 8.462802 10.189434 32 H 2.790744 2.393074 6.062887 3.303600 4.043611 33 H 3.269382 3.867785 7.411267 2.534702 2.078935 34 H 3.210744 2.281272 6.431235 3.349415 2.061084 35 H 4.398000 4.978182 6.912485 2.503120 5.188680 36 H 4.820728 3.969679 5.435467 3.111388 5.134281 37 H 3.894288 4.687472 7.065465 3.833001 5.915798 38 H 5.159936 4.537378 6.325635 0.973334 2.547135 39 H 6.416827 4.489070 4.495154 2.346784 3.914046 40 H 6.947197 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428821 42 H 5.671221 2.960615 5.834322 4.872482 2.128852 43 H 2.452292 6.810864 11.084372 6.082138 6.623220 44 H 7.964858 5.991960 6.594720 4.684515 3.127058 45 H 4.426998 8.700980 12.637317 6.990457 8.065935 46 H 4.901564 7.423929 10.095334 3.916369 6.101811 47 H 6.777902 10.863581 14.498220 8.467962 9.789855 48 H 7.115632 9.891121 12.362428 6.194876 8.268381 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043654 2.254157 0.000000 9 N 7.613730 10.943449 13.032041 0.000000 10 C 3.210536 2.970092 4.411958 10.367606 0.000000 11 C 2.487357 4.469378 5.834281 10.043994 1.555731 12 C 3.582974 2.427032 3.601478 10.444196 1.547703 13 C 4.646529 3.294974 4.151353 11.792917 1.531801 14 C 2.991077 5.401552 6.896676 10.058754 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080706 4.239727 12.905512 2.561904 17 C 5.450259 3.624128 4.530738 12.157975 2.550868 18 C 1.380455 6.093212 7.844578 6.862832 4.402640 19 C 6.838513 4.971875 4.700304 14.196613 3.854796 20 C 6.787456 4.592781 4.965763 13.509283 3.841990 21 C 6.094248 2.198818 1.322156 12.499094 3.526261 22 C 2.315410 6.489815 7.940673 7.763172 4.758775 23 C 7.360755 5.160412 5.024581 14.443867 4.321109 24 C 2.459833 6.866173 8.780028 5.387954 5.522791 25 C 6.527901 1.322082 1.355335 12.094655 4.072617 26 C 3.739113 8.065428 9.891678 4.831458 6.812338 27 C 2.840015 6.684731 8.780562 4.833188 5.581441 28 C 4.876915 8.954996 10.870052 3.508824 7.916758 29 C 4.224294 7.729967 9.866310 3.509617 6.881854 30 C 5.069790 8.804328 10.857820 2.596056 7.946015 31 C 6.473931 9.962495 12.041616 1.157893 9.275810 32 H 3.328404 4.935028 5.914113 10.940014 2.141108 33 H 3.024462 2.720022 4.205413 9.469926 2.158786 34 H 3.985764 3.302160 3.914782 11.049481 2.200495 35 H 2.746879 5.333689 7.092916 9.263825 2.808511 36 H 4.030403 5.489105 6.788551 11.018651 2.767406 37 H 3.216358 6.408294 7.849504 10.085575 3.494129 38 H 3.794353 2.055952 4.154713 9.728661 1.936569 39 H 5.212321 3.583043 4.914523 11.444220 2.723089 40 H 7.581288 5.774292 5.179892 15.046592 4.715562 41 H 7.524456 5.209101 5.612653 13.910405 4.717616 42 H 6.392546 3.226186 2.154345 13.054613 3.916119 43 H 3.358067 7.319921 8.667178 7.726614 5.769268 44 H 7.262476 2.101851 2.150449 12.344384 4.910920 45 H 4.091883 8.459789 10.127835 5.636047 7.099028 46 H 2.466206 5.917290 8.075832 5.653354 4.795753 47 H 5.842180 9.913311 11.766049 3.487301 8.898971 48 H 4.859714 7.875875 10.075643 3.488178 7.215206 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849212 4.492098 17 C 3.545891 3.662362 1.395449 3.581839 4.887462 18 C 3.670445 4.415784 5.878293 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862568 5.827116 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797902 2.528389 3.431246 6.004037 5.390099 22 C 3.914207 4.499513 6.159344 4.777176 2.434893 23 C 5.056114 5.075639 2.789309 5.167195 6.510992 24 C 4.938538 5.560565 7.016720 5.310071 3.584610 25 C 5.598199 3.473045 4.010942 6.515235 6.178486 26 C 6.158519 6.707896 8.314626 6.567112 4.720257 27 C 5.221234 5.807908 7.019529 5.360296 4.125123 28 C 7.352760 7.845331 9.418982 7.640352 5.970892 29 C 6.584394 7.088715 8.293273 6.626802 5.510809 30 C 7.534779 8.010568 9.409040 7.665445 6.300202 31 C 8.918641 9.347919 10.717411 8.977301 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898237 4.204141 3.026225 35 H 2.159321 4.167301 3.515728 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762391 3.748964 39 H 3.730041 3.917956 2.132777 3.569881 4.906352 40 H 5.160960 5.044288 3.425997 5.656402 6.477614 41 H 5.600925 5.737746 3.423524 5.337799 6.997640 42 H 4.941328 2.861446 3.751005 6.231363 5.523396 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457931 4.456084 4.798405 7.242263 7.037082 45 H 6.334325 6.881264 8.582125 6.861737 4.839726 46 H 4.574559 5.196155 6.166637 4.617095 3.723195 47 H 8.290889 8.755089 10.407616 8.609680 6.866761 48 H 7.055569 7.524374 8.543934 6.967002 6.148406 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398749 4.189247 6.859920 4.127155 4.809241 22 C 6.646953 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159352 7.377926 5.128849 4.792029 26 C 9.121718 9.106150 2.508298 10.483586 10.473148 27 C 8.092838 7.513892 2.483595 9.390189 8.886957 28 C 10.316850 10.099791 3.779016 11.670379 11.478462 29 C 9.415912 8.685047 3.763030 10.695058 10.045670 30 C 10.448304 9.911562 4.266799 11.766142 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499388 32 H 2.764990 3.840237 4.315443 3.983076 4.804384 33 H 4.122717 4.471344 3.648952 5.449179 5.723126 34 H 2.942548 4.211787 4.667385 4.231141 5.211950 35 H 4.560607 3.778950 4.066315 5.578482 4.940556 36 H 3.393693 2.953436 5.334118 4.168960 3.801349 37 H 4.581385 4.586180 4.292224 5.538644 5.538121 38 H 3.964816 2.858734 4.913367 5.016014 4.172593 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330994 4.695780 7.083384 3.994122 5.207171 43 H 7.561853 8.280495 2.213115 8.908310 9.542034 44 H 5.405545 4.679185 8.120143 5.875547 5.195341 45 H 9.245993 9.498323 2.735569 10.610795 10.839819 46 H 7.322607 6.547555 2.671348 8.575349 7.909943 47 H 11.253720 11.133743 4.655852 12.616022 12.510985 48 H 9.754720 8.768518 4.633224 10.978467 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828753 0.000000 23 C 4.758416 8.822300 0.000000 24 C 7.921351 2.537253 9.766832 0.000000 25 C 2.090488 7.697033 5.220360 8.152744 0.000000 26 C 9.006296 3.024566 11.070630 1.401107 9.319160 27 C 8.082676 3.766193 9.711541 1.400661 7.965205 28 C 10.080058 4.406229 12.172974 2.421726 10.190256 29 C 9.261609 4.947831 10.946255 2.421504 8.964135 30 C 10.194777 5.204320 12.116350 2.791899 10.028379 31 C 11.455876 6.618329 13.393469 4.230062 11.145642 32 H 4.771200 4.231647 4.833511 5.696984 5.925311 33 H 3.247142 3.812092 6.102911 4.677494 3.887983 34 H 2.643767 4.432749 5.190446 5.956546 4.134246 35 H 6.320113 4.865797 5.704528 4.856657 6.508986 36 H 5.987233 5.799075 4.309324 6.372100 6.460073 37 H 6.876429 4.680711 5.933327 5.332224 7.535408 38 H 3.771799 5.619504 5.062886 5.615331 3.253212 39 H 4.685584 7.216239 3.372961 7.353923 4.246640 40 H 4.577375 8.517833 2.162733 9.982243 5.825376 41 H 5.647603 9.387431 2.141042 9.782373 5.308948 42 H 1.081177 6.850736 4.882523 8.259326 3.151401 43 H 7.547579 1.079854 9.792209 2.941929 8.482237 44 H 3.134655 8.547867 5.754045 8.766376 1.080431 45 H 9.154021 2.729469 11.315847 2.161584 9.689024 46 H 7.435597 4.028624 8.799721 2.146040 7.201795 47 H 10.955919 5.071111 13.168128 3.406358 11.128288 48 H 9.589020 5.889952 11.098074 3.406361 9.065743 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806457 6.149688 8.075895 7.528624 8.390661 33 H 5.780733 4.950256 6.877428 6.193691 7.054126 34 H 6.989003 6.420777 8.219755 7.741323 8.550410 35 H 6.176542 4.654207 7.115989 5.837053 6.969782 36 H 7.648306 6.342975 8.704433 7.577604 8.672886 37 H 6.462764 5.534589 7.555818 6.775003 7.691141 38 H 6.955096 5.254508 7.815452 6.342921 7.548523 39 H 8.744786 6.943553 9.630494 8.022763 9.309265 40 H 11.153287 10.224975 12.388481 11.556669 12.572586 41 H 11.163472 9.422882 12.095299 10.502746 11.794533 42 H 9.274455 8.582608 10.428165 9.816493 10.673598 43 H 2.918420 4.303607 4.249162 5.302183 5.278461 44 H 9.939334 8.434774 10.709430 9.324400 10.427445 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379092 3.333623 0.000000 34 H 9.928678 2.566054 1.782873 0.000000 35 H 8.218368 3.061711 4.259113 4.695703 0.000000 36 H 9.956969 2.504802 4.744240 4.525663 1.777798 37 H 9.003745 2.489249 4.906692 4.832543 1.774855 38 H 8.728112 4.038494 2.561579 3.504907 3.445334 39 H 10.466155 4.293027 4.513016 4.671302 3.443483 40 H 13.937593 4.519609 6.127585 4.697423 6.465878 41 H 12.944990 5.777842 6.578204 6.219787 5.491008 42 H 11.981576 4.679419 3.638699 2.536018 6.706064 43 H 6.620851 5.168318 4.627729 5.194623 5.928362 44 H 11.456308 6.865327 4.777288 5.185970 7.123364 45 H 4.587778 6.827818 5.989907 6.995763 6.632317 46 H 4.602265 5.587087 4.443274 5.918974 3.813223 47 H 2.673263 8.952478 7.774453 9.061456 8.130921 48 H 2.673062 8.064309 6.677392 8.280382 6.065693 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957403 4.797999 0.000000 39 H 3.080956 4.623817 2.397951 0.000000 40 H 4.991601 6.210275 5.991034 4.955543 0.000000 41 H 4.454866 6.225479 4.733094 2.503269 4.296828 42 H 6.209562 6.993058 4.582491 5.349216 4.207070 43 H 6.843923 5.658400 6.597540 8.271191 9.357604 44 H 7.145822 8.296363 3.770859 4.608799 6.600543 45 H 7.949298 6.662398 7.477714 9.249064 11.192626 46 H 5.524809 4.943742 4.330732 5.920587 9.461805 47 H 9.685512 8.461765 8.850761 10.690532 13.297025 48 H 7.831983 7.198497 6.433453 8.000941 11.896702 41 42 43 44 45 41 H 0.000000 42 H 6.131463 0.000000 43 H 10.429483 7.500934 0.000000 44 H 5.513190 4.167609 9.336350 0.000000 45 H 11.601483 9.300135 2.270631 10.388494 0.000000 46 H 8.400353 8.002990 4.771623 7.640006 4.294485 47 H 13.148719 11.257246 4.706580 11.657822 2.462449 48 H 10.447336 10.234776 6.321880 9.311179 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986366666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1621 871. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003144 -0.000001873 2 9 0.000000303 -0.000002416 -0.000000490 3 9 -0.000000134 0.000001250 -0.000000133 4 8 -0.000000203 0.000001405 0.000000599 5 7 -0.000000122 -0.000001116 0.000002883 6 7 0.000000031 -0.000000231 -0.000001408 7 7 -0.000000268 0.000000192 0.000003693 8 7 -0.000000127 -0.000001268 0.000004920 9 7 -0.000000314 0.000002747 -0.000000097 10 6 0.000000000 0.000000002 0.000000084 11 6 0.000000142 -0.000000431 -0.000001661 12 6 0.000000077 -0.000001402 0.000001316 13 6 -0.000000065 0.000000342 0.000000045 14 6 0.000000062 0.000001025 -0.000002819 15 6 0.000000294 -0.000001045 -0.000001633 16 6 0.000000146 -0.000000868 -0.000000313 17 6 -0.000000223 0.000001913 0.000000306 18 6 0.000000154 -0.000001133 -0.000001379 19 6 0.000000070 -0.000000620 -0.000000347 20 6 -0.000000247 0.000002242 0.000000226 21 6 0.000000022 -0.000001990 0.000003553 22 6 0.000000394 -0.000002764 -0.000001565 23 6 -0.000000110 0.000000955 -0.000000055 24 6 0.000000144 -0.000000305 -0.000001117 25 6 -0.000000321 0.000000129 0.000004901 26 6 0.000000288 -0.000001143 -0.000001374 27 6 -0.000000109 0.000001361 -0.000000672 28 6 0.000000111 -0.000000318 -0.000001272 29 6 -0.000000090 0.000002124 -0.000000258 30 6 -0.000000035 0.000001300 -0.000000628 31 6 -0.000000359 0.000002048 -0.000000266 32 1 0.000000287 -0.000001424 -0.000002078 33 1 0.000000064 -0.000001407 0.000001553 34 1 0.000000234 -0.000002579 0.000000843 35 1 -0.000000076 0.000002002 -0.000002390 36 1 0.000000022 0.000001484 -0.000002866 37 1 0.000000182 0.000000670 -0.000004050 38 1 -0.000000280 0.000001539 0.000001761 39 1 -0.000000361 0.000002886 0.000000521 40 1 0.000000219 -0.000001613 -0.000000570 41 1 -0.000000418 0.000003454 0.000000421 42 1 0.000000171 -0.000003116 0.000003018 43 1 0.000000527 -0.000003714 -0.000001711 44 1 -0.000000486 0.000001038 0.000005852 45 1 0.000000369 -0.000002386 -0.000001849 46 1 -0.000000224 0.000001950 -0.000000378 47 1 0.000000175 -0.000000992 -0.000001357 48 1 -0.000000406 0.000003368 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005852 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000029 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -6.59D-11 DEPred=-1.05D-12 R= 6.28D+01 Trust test= 6.28D+01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00212 0.00257 0.00363 0.00521 0.00574 Eigenvalues --- 0.00920 0.01022 0.01272 0.01510 0.01520 Eigenvalues --- 0.01630 0.01855 0.01960 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02258 Eigenvalues --- 0.02273 0.02280 0.02297 0.02357 0.02489 Eigenvalues --- 0.02511 0.02775 0.02812 0.02901 0.04098 Eigenvalues --- 0.04886 0.05204 0.05354 0.05639 0.05642 Eigenvalues --- 0.05726 0.05795 0.06291 0.06656 0.07029 Eigenvalues --- 0.07888 0.08291 0.08396 0.09261 0.12600 Eigenvalues --- 0.14519 0.14819 0.15792 0.15954 0.15982 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16026 0.16064 0.16138 0.16297 0.17242 Eigenvalues --- 0.17728 0.19948 0.20444 0.21567 0.22033 Eigenvalues --- 0.22500 0.22757 0.23426 0.23994 0.24103 Eigenvalues --- 0.24384 0.24436 0.24909 0.24999 0.25237 Eigenvalues --- 0.25452 0.25798 0.26036 0.26997 0.27876 Eigenvalues --- 0.28313 0.29447 0.30254 0.30702 0.31742 Eigenvalues --- 0.32910 0.33318 0.33995 0.34383 0.34550 Eigenvalues --- 0.34569 0.34620 0.34766 0.35103 0.35190 Eigenvalues --- 0.35476 0.35491 0.35533 0.35623 0.35665 Eigenvalues --- 0.35741 0.35790 0.35956 0.36113 0.36312 Eigenvalues --- 0.37143 0.39768 0.40707 0.42203 0.42598 Eigenvalues --- 0.43003 0.43447 0.44542 0.46109 0.46430 Eigenvalues --- 0.46753 0.46977 0.47405 0.47541 0.47706 Eigenvalues --- 0.48213 0.49067 0.50581 0.50751 0.52476 Eigenvalues --- 0.53108 0.53325 0.54830 0.56873 0.60882 Eigenvalues --- 0.64166 0.66563 1.29600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.91658146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11709159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 -0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 -0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 -0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02885 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24209 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17194 0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 0.00000 0.00000 0.00000 0.00000 -3.00301 D33 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90909 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10376 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 -0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86219 D64 -1.28075 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95470 0.00000 0.00000 0.00004 0.00004 -2.95465 D90 0.18705 0.00000 0.00000 0.00004 0.00004 0.18709 D91 0.19563 0.00000 0.00000 0.00005 0.00005 0.19568 D92 -2.94580 0.00000 0.00000 0.00005 0.00005 -2.94576 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13307 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.086096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558256 2.612201 2 9 0 -3.552796 -0.913464 1.744701 3 9 0 -6.942275 -0.983789 -1.480269 4 8 0 -0.784728 0.299786 -1.228690 5 7 0 -2.195082 2.003859 0.780020 6 7 0 1.567061 -1.040566 0.239583 7 7 0 -1.987670 2.740471 -0.330814 8 7 0 -3.818705 3.468489 0.763956 9 7 0 8.690404 0.793402 -1.725976 10 6 0 -1.505636 -0.182742 -0.121261 11 6 0 -0.868713 -1.542328 0.286358 12 6 0 -1.380651 0.832192 1.040494 13 6 0 -2.976782 -0.398531 -0.489470 14 6 0 -0.781414 -2.492663 -0.910469 15 6 0 0.496270 -1.355251 0.897799 16 6 0 -3.934130 -0.758528 0.456873 17 6 0 -3.422977 -0.244155 -1.802617 18 6 0 2.665674 -0.935737 1.068869 19 6 0 -5.270530 -0.961036 0.160308 20 6 0 -4.755766 -0.438724 -2.153998 21 6 0 -3.296029 2.440602 1.410759 22 6 0 2.411265 -1.178428 2.391196 23 6 0 -5.654892 -0.793813 -1.161570 24 6 0 3.970060 -0.574372 0.482552 25 6 0 -2.984941 3.607709 -0.295472 26 6 0 5.154763 -0.667963 1.224725 27 6 0 4.028567 -0.127797 -0.843721 28 6 0 6.371137 -0.315046 0.662368 29 6 0 5.240750 0.226107 -1.416991 30 6 0 6.415554 0.134393 -0.662835 31 6 0 7.675685 0.499465 -1.251990 32 1 0 -1.522904 -1.974267 1.051123 33 1 0 -0.335060 1.139786 1.120121 34 1 0 -1.708662 0.407027 1.988983 35 1 0 -0.118684 -2.072800 -1.667798 36 1 0 -1.769875 -2.649089 -1.348388 37 1 0 -0.384394 -3.458557 -0.591143 38 1 0 -1.020717 1.236753 -1.346082 39 1 0 -2.697593 0.027127 -2.560606 40 1 0 -5.980163 -1.235947 0.930351 41 1 0 -5.099539 -0.319868 -3.174284 42 1 0 -3.663227 1.988312 2.321551 43 1 0 3.089882 -1.147463 3.230603 44 1 0 -3.107207 4.364421 -1.056897 45 1 0 5.132910 -1.030875 2.246590 46 1 0 3.110537 -0.060472 -1.415504 47 1 0 7.286385 -0.390573 1.238514 48 1 0 5.283767 0.574014 -2.442969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535234 4.239721 6.294938 0.000000 5 N 4.973407 3.359281 6.047378 2.987956 0.000000 6 N 2.561358 5.338021 8.681584 3.079493 4.869734 7 N 5.886411 4.484264 6.303925 2.865343 1.348914 8 N 7.041422 4.498230 5.883537 4.818333 2.186676 9 N 9.346536 12.839584 15.735293 9.501003 11.235614 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568690 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150223 6.368483 2.810525 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220256 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255127 9.940478 4.325571 5.687847 19 C 6.530495 2.337343 2.342379 4.862244 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596930 21 C 5.816035 3.380415 5.777508 4.225685 1.341887 22 C 1.715825 6.004847 10.124961 5.050056 5.825913 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635533 11.095015 5.128402 6.689151 25 C 7.007958 4.992571 6.176252 4.080954 2.086360 26 C 4.700654 8.726524 12.399801 6.498718 7.833046 27 C 4.972034 8.049488 11.022581 4.847560 6.776009 28 C 6.075740 10.000700 13.501298 7.427013 8.875318 29 C 6.289771 9.413892 12.243118 6.028869 7.954800 30 C 6.757159 10.308357 13.429449 7.224375 8.928593 31 C 8.191114 11.707062 14.694792 8.462801 10.189421 32 H 2.790744 2.393076 6.062885 3.303600 4.043613 33 H 3.269386 3.867784 7.411267 2.534702 2.078935 34 H 3.210745 2.281272 6.431235 3.349415 2.061084 35 H 4.397999 4.978185 6.912490 2.503117 5.188679 36 H 4.820727 3.969685 5.435470 3.111384 5.134282 37 H 3.894287 4.687476 7.065467 3.832999 5.915798 38 H 5.159939 4.537377 6.325635 0.973334 2.547134 39 H 6.416827 4.489070 4.495154 2.346784 3.914047 40 H 6.947194 2.580556 2.607744 5.832022 4.984554 41 H 8.322580 5.190490 2.589624 4.773564 5.428822 42 H 5.671220 2.960617 5.834327 4.872483 2.128852 43 H 2.452293 6.810861 11.084371 6.082140 6.623219 44 H 7.964861 5.991959 6.594720 4.684515 3.127058 45 H 4.426999 8.700986 12.637317 6.990470 8.065971 46 H 4.901562 7.423913 10.095332 3.916347 6.101752 47 H 6.777903 10.863585 14.498223 8.467972 9.789879 48 H 7.115629 9.891108 12.362429 6.194861 8.268331 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613730 10.943437 13.032024 0.000000 10 C 3.210535 2.970091 4.411959 10.367603 0.000000 11 C 2.487357 4.469377 5.834282 10.043995 1.555731 12 C 3.582971 2.427032 3.601478 10.444185 1.547703 13 C 4.646529 3.294973 4.151355 11.792916 1.531801 14 C 2.991077 5.401550 6.896678 10.058758 2.546189 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080705 4.239728 12.905509 2.561904 17 C 5.450260 3.624128 4.530741 12.157977 2.550868 18 C 1.380455 6.093211 7.844575 6.862831 4.402640 19 C 6.838513 4.971874 4.700306 14.196612 3.854796 20 C 6.787457 4.592780 4.965767 13.509286 3.841990 21 C 6.094245 2.198818 1.322156 12.499078 3.526262 22 C 2.315411 6.489818 7.940672 7.763170 4.758775 23 C 7.360755 5.160411 5.024584 14.443868 4.321109 24 C 2.459833 6.866170 8.780021 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094641 4.072617 26 C 3.739110 8.065449 9.891697 4.831457 6.812344 27 C 2.840019 6.684694 8.780523 4.833188 5.581431 28 C 4.876913 8.955012 10.870066 3.508823 7.916762 29 C 4.224297 7.729932 9.866270 3.509617 6.881845 30 C 5.069790 8.804319 10.857807 2.596056 7.946012 31 C 6.473931 9.962484 12.041601 1.157893 9.275807 32 H 3.328404 4.935029 5.914115 10.940015 2.141108 33 H 3.024458 2.720022 4.205412 9.469913 2.158786 34 H 3.985760 3.302160 3.914782 11.049469 2.200495 35 H 2.746879 5.333686 7.092917 9.263829 2.808511 36 H 4.030402 5.489103 6.788554 11.018655 2.767406 37 H 3.216359 6.408292 7.849506 10.085582 3.494129 38 H 3.794352 2.055951 4.154713 9.728656 1.936569 39 H 5.212321 3.583043 4.914527 11.444223 2.723089 40 H 7.581287 5.774291 5.179894 15.046589 4.715562 41 H 7.524457 5.209101 5.612657 13.910410 4.717616 42 H 6.392542 3.226186 2.154345 13.054596 3.916121 43 H 3.358067 7.319921 8.667176 7.726609 5.769268 44 H 7.262474 2.101851 2.150449 12.344370 4.910920 45 H 4.091876 8.459829 10.127877 5.636047 7.099037 46 H 2.466215 5.917224 8.075766 5.653354 4.795734 47 H 5.842177 9.913341 11.766078 3.487300 8.898978 48 H 4.859718 7.875819 10.075582 3.488178 7.215192 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063049 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849216 4.492097 17 C 3.545891 3.662363 1.395449 3.581840 4.887462 18 C 3.670445 4.415781 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862572 5.827116 20 C 4.720430 4.817821 2.436606 4.643329 6.143074 21 C 4.797903 2.528389 3.431248 6.004039 5.390097 22 C 3.914207 4.499513 6.159344 4.777175 2.434894 23 C 5.056114 5.075640 2.789309 5.167198 6.510991 24 C 4.938538 5.560560 7.016720 5.310071 3.584609 25 C 5.598199 3.473046 4.010942 6.515235 6.178486 26 C 6.158515 6.707909 8.314630 6.567098 4.720255 27 C 5.221238 5.807881 7.019523 5.360314 4.125126 28 C 7.352757 7.845339 9.418985 7.640342 5.970890 29 C 6.584398 7.088689 8.293268 6.626819 5.510811 30 C 7.534779 8.010559 9.409039 7.665448 6.300202 31 C 8.918642 9.347909 10.717410 8.977305 7.720465 32 H 1.095172 2.810082 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721109 1.089949 2.898238 4.204142 3.026223 35 H 2.159321 4.167299 3.515730 1.090433 2.734106 36 H 2.170117 4.239997 2.694323 1.092382 3.443079 37 H 2.162523 4.697371 4.011804 1.092037 2.723310 38 H 3.226648 2.447237 2.689633 3.762389 3.748965 39 H 3.730040 3.917957 2.132777 3.569879 4.906352 40 H 5.160961 5.044288 3.425997 5.656407 6.477613 41 H 5.600924 5.737746 3.423524 5.337800 6.997640 42 H 4.941330 2.861446 3.751008 6.231366 5.523395 43 H 4.949239 5.357357 7.155714 5.826231 3.494563 44 H 6.457932 4.456085 4.798405 7.242262 7.037083 45 H 6.334317 6.881290 8.582131 6.861710 4.839720 46 H 4.574567 5.196108 6.166626 4.617131 3.723200 47 H 8.290885 8.755106 10.407622 8.609663 6.866758 48 H 7.055575 7.524336 8.543926 6.967029 6.148409 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988082 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398750 4.189250 6.859917 4.127157 4.809245 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531116 4.159353 7.377925 5.128849 4.792030 26 C 9.121720 9.106154 2.508298 10.483588 10.473151 27 C 8.092831 7.513890 2.483595 9.390185 8.886957 28 C 10.316852 10.099795 3.779015 11.670381 11.478466 29 C 9.415906 8.685046 3.763030 10.695054 10.045670 30 C 10.448301 9.911564 4.266799 11.766141 11.284964 31 C 11.802142 11.137166 5.704945 13.104661 12.499391 32 H 2.764989 3.840235 4.315442 3.983076 4.804382 33 H 4.122717 4.471344 3.648949 5.449179 5.723127 34 H 2.942548 4.211787 4.667381 4.231141 5.211950 35 H 4.560610 3.778952 4.066313 5.578486 4.940559 36 H 3.393698 2.953435 5.334117 4.168965 3.801350 37 H 4.581388 4.586179 4.292223 5.538647 5.538122 38 H 3.964816 2.858735 4.913368 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330997 4.695784 7.083379 3.994127 5.207175 43 H 7.561851 8.280496 2.213115 8.908308 9.542034 44 H 5.405545 4.679186 8.120143 5.875547 5.195342 45 H 9.245998 9.498327 2.735568 10.610797 10.839821 46 H 7.322596 6.547550 2.671348 8.575342 7.909941 47 H 11.253725 11.133749 4.655852 12.616025 12.510989 48 H 9.754711 8.768515 4.633224 10.978462 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758419 8.822299 0.000000 24 C 7.921344 2.537252 9.766832 0.000000 25 C 2.090488 7.697034 5.220360 8.152739 0.000000 26 C 9.006313 3.024568 11.070632 1.401107 9.319182 27 C 8.082639 3.766189 9.711539 1.400661 7.965166 28 C 10.080069 4.406230 12.172976 2.421725 10.190273 29 C 9.261573 4.947827 10.946255 2.421504 8.964096 30 C 10.194764 5.204318 12.116351 2.791898 10.028368 31 C 11.455861 6.618327 13.393470 4.230061 11.145629 32 H 4.771203 4.231647 4.833509 5.696985 5.925312 33 H 3.247141 3.812093 6.102912 4.677488 3.887983 34 H 2.643767 4.432746 5.190447 5.956540 4.134246 35 H 6.320113 4.865796 5.704532 4.856657 6.508985 36 H 5.987236 5.799075 4.309328 6.372100 6.460073 37 H 6.876431 4.680710 5.933329 5.332225 7.535408 38 H 3.771799 5.619506 5.062887 5.615330 3.253212 39 H 4.685587 7.216241 3.372961 7.353925 4.246642 40 H 4.577377 8.517830 2.162733 9.982241 5.825376 41 H 5.647607 9.387432 2.141042 9.782375 5.308950 42 H 1.081177 6.850733 4.882528 8.259318 3.151401 43 H 7.547576 1.079854 9.792207 2.941927 8.482237 44 H 3.134655 8.547869 5.754045 8.766373 1.080431 45 H 9.154058 2.729475 11.315848 2.161584 9.689068 46 H 7.435537 4.028619 8.799717 2.146040 7.201727 47 H 10.955944 5.071114 13.168131 3.406358 11.128320 48 H 9.588966 5.889947 11.098072 3.406360 9.065681 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806453 6.149692 8.075892 7.528628 8.390662 33 H 5.780749 4.950221 6.877438 6.193658 7.054115 34 H 6.989013 6.420751 8.219760 7.741299 8.550400 35 H 6.176527 4.654227 7.115978 5.837071 6.969785 36 H 7.648293 6.342991 8.704423 7.577620 8.672889 37 H 6.462744 5.534617 7.555803 6.775029 7.691146 38 H 6.955110 5.254487 7.815463 6.342902 7.548520 39 H 8.744791 6.943552 9.630499 8.022763 9.309268 40 H 11.153288 10.224969 12.388482 11.556664 12.572583 41 H 11.163475 9.422884 12.095303 10.502750 11.794537 42 H 9.274469 8.582573 10.428174 9.816459 10.673584 43 H 2.918425 4.303599 4.249164 5.302175 5.278457 44 H 9.939358 8.434734 10.709449 9.324360 10.427435 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149404 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379079 3.333625 0.000000 34 H 9.928667 2.566057 1.782873 0.000000 35 H 8.218371 3.061711 4.259110 4.695702 0.000000 36 H 9.956972 2.504802 4.744239 4.525665 1.777798 37 H 9.003751 2.489249 4.906691 4.832544 1.774855 38 H 8.728107 4.038494 2.561579 3.504907 3.445331 39 H 10.466158 4.293025 4.513017 4.671303 3.443483 40 H 13.937591 4.519608 6.127585 4.697423 6.465882 41 H 12.944994 5.777839 6.578204 6.219788 5.491011 42 H 11.981560 4.679423 3.638698 2.536018 6.706066 43 H 6.620847 5.168319 4.627729 5.194620 5.928361 44 H 11.456296 6.865328 4.777288 5.185970 7.123362 45 H 4.587778 6.827809 5.989941 6.995786 6.632290 46 H 4.602265 5.587095 4.443214 5.918933 3.813264 47 H 2.673262 8.952473 7.774474 9.061470 8.130903 48 H 2.673062 8.064316 6.677345 8.280347 6.065723 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957400 4.797997 0.000000 39 H 3.080952 4.623815 2.397952 0.000000 40 H 4.991607 6.210279 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209567 6.993062 4.582492 5.349220 4.207074 43 H 6.843923 5.658400 6.597542 8.271192 9.357601 44 H 7.145821 8.296362 3.770859 4.608800 6.600542 45 H 7.949272 6.662358 7.477737 9.249069 11.192628 46 H 5.524841 4.943794 4.330690 5.920583 9.461797 47 H 9.685495 8.461739 8.850778 10.690538 13.297027 48 H 7.832010 7.198538 6.433421 8.000939 11.896696 41 42 43 44 45 41 H 0.000000 42 H 6.131468 0.000000 43 H 10.429483 7.500929 0.000000 44 H 5.513192 4.167609 9.336351 0.000000 45 H 11.601484 9.300168 2.270647 10.388541 0.000000 46 H 8.400354 8.002935 4.771613 7.639936 4.294485 47 H 13.148723 11.257267 4.706586 11.657858 2.462450 48 H 10.447340 10.234725 6.321870 9.311113 4.958870 46 47 48 46 H 0.000000 47 H 4.958880 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988170836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003169 -0.000001907 2 9 0.000000341 -0.000002420 -0.000000501 3 9 -0.000000119 0.000001259 -0.000000132 4 8 -0.000000224 0.000001458 0.000000588 5 7 -0.000000191 -0.000001127 0.000002838 6 7 0.000000013 -0.000000183 -0.000001321 7 7 -0.000000218 0.000000257 0.000003722 8 7 -0.000000166 -0.000001335 0.000004916 9 7 -0.000000368 0.000002725 -0.000000075 10 6 -0.000000020 0.000000062 0.000000011 11 6 0.000000161 -0.000000370 -0.000001646 12 6 0.000000116 -0.000001422 0.000001289 13 6 -0.000000012 0.000000320 0.000000113 14 6 0.000000072 0.000001013 -0.000002821 15 6 0.000000218 -0.000001093 -0.000001645 16 6 0.000000149 -0.000000873 -0.000000339 17 6 -0.000000223 0.000001902 0.000000302 18 6 0.000000307 -0.000001080 -0.000001304 19 6 0.000000078 -0.000000616 -0.000000342 20 6 -0.000000244 0.000002228 0.000000213 21 6 -0.000000008 -0.000001873 0.000003560 22 6 0.000000377 -0.000002762 -0.000001694 23 6 -0.000000154 0.000000948 -0.000000055 24 6 0.000000153 -0.000000343 -0.000001107 25 6 -0.000000259 0.000000047 0.000004937 26 6 0.000000180 -0.000001095 -0.000001439 27 6 -0.000000091 0.000001308 -0.000000589 28 6 0.000000049 -0.000000335 -0.000001106 29 6 -0.000000220 0.000002078 -0.000000357 30 6 -0.000000147 0.000001286 -0.000000610 31 6 -0.000000071 0.000002128 -0.000000395 32 1 0.000000276 -0.000001424 -0.000002040 33 1 0.000000090 -0.000001422 0.000001562 34 1 0.000000216 -0.000002572 0.000000849 35 1 -0.000000093 0.000001992 -0.000002371 36 1 -0.000000010 0.000001473 -0.000002891 37 1 0.000000176 0.000000652 -0.000004044 38 1 -0.000000296 0.000001520 0.000001762 39 1 -0.000000361 0.000002912 0.000000511 40 1 0.000000217 -0.000001611 -0.000000586 41 1 -0.000000418 0.000003459 0.000000423 42 1 0.000000164 -0.000003153 0.000003020 43 1 0.000000525 -0.000003740 -0.000001701 44 1 -0.000000484 0.000001024 0.000005859 45 1 0.000000377 -0.000002334 -0.000001802 46 1 -0.000000203 0.000001916 -0.000000398 47 1 0.000000197 -0.000000950 -0.000001340 48 1 -0.000000374 0.000003338 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005859 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000040 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 5.59D-11 DEPred=-1.09D-11 R=-5.15D+00 Trust test=-5.15D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00267 0.00374 0.00515 0.00574 Eigenvalues --- 0.00918 0.01018 0.01287 0.01514 0.01533 Eigenvalues --- 0.01630 0.01855 0.01961 0.02090 0.02110 Eigenvalues --- 0.02147 0.02156 0.02187 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02259 Eigenvalues --- 0.02273 0.02281 0.02300 0.02357 0.02497 Eigenvalues --- 0.02514 0.02771 0.02812 0.02935 0.04101 Eigenvalues --- 0.04891 0.05204 0.05357 0.05642 0.05650 Eigenvalues --- 0.05730 0.05815 0.06374 0.06703 0.07096 Eigenvalues --- 0.07893 0.08306 0.08399 0.09264 0.12604 Eigenvalues --- 0.14588 0.14925 0.15800 0.15955 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16026 0.16065 0.16138 0.16298 0.17256 Eigenvalues --- 0.17756 0.20147 0.20518 0.21545 0.22030 Eigenvalues --- 0.22501 0.22768 0.23434 0.24001 0.24116 Eigenvalues --- 0.24430 0.24446 0.24913 0.25000 0.25244 Eigenvalues --- 0.25454 0.25793 0.26035 0.27014 0.27880 Eigenvalues --- 0.28408 0.29450 0.30249 0.30705 0.31755 Eigenvalues --- 0.32918 0.33412 0.33978 0.34379 0.34556 Eigenvalues --- 0.34571 0.34621 0.34783 0.35115 0.35216 Eigenvalues --- 0.35476 0.35493 0.35540 0.35624 0.35668 Eigenvalues --- 0.35740 0.35787 0.35959 0.36113 0.36318 Eigenvalues --- 0.37151 0.39886 0.40722 0.42240 0.42611 Eigenvalues --- 0.43053 0.43481 0.44581 0.46121 0.46455 Eigenvalues --- 0.46751 0.47028 0.47407 0.47542 0.47706 Eigenvalues --- 0.48222 0.49183 0.50577 0.50945 0.52492 Eigenvalues --- 0.53120 0.53332 0.54842 0.56863 0.60997 Eigenvalues --- 0.64172 0.66578 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.97953189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39799 0.60201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 -0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 -0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 -0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 0.00000 -0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 0.00000 2.64570 R48 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 0.00000 -0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 -0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 0.00000 -0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 0.00000 0.00000 0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12462 -0.00000 -0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 -0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 -0.00000 0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 -0.00000 0.00000 3.12619 D5 -2.89364 0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 0.00000 0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 -0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 0.00000 -0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D23 -3.13464 0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 -0.00000 0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 -0.00000 0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 -0.00000 0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 -0.00000 0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 -0.00000 0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 0.00000 -0.00000 -2.95893 D38 -0.90909 -0.00000 -0.00000 0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 0.00000 0.00000 -2.94397 D43 1.25876 0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 -0.00000 0.00000 -0.00000 -1.95412 D52 -0.93339 0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05963 0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 -0.00000 0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 -0.00000 0.00000 -0.00000 -2.25825 D66 0.88199 0.00000 -0.00000 0.00000 0.00000 0.88199 D67 -0.17274 -0.00000 -0.00000 0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 -0.00000 0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 0.00000 0.00000 3.13623 D78 -0.00355 0.00000 -0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D89 -2.95465 -0.00000 -0.00003 -0.00000 -0.00003 -2.95468 D90 0.18709 -0.00000 -0.00003 -0.00000 -0.00003 0.18707 D91 0.19568 -0.00000 -0.00003 -0.00000 -0.00003 0.19565 D92 -2.94576 -0.00000 -0.00003 -0.00000 -0.00003 -2.94579 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 -0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13307 0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.734499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752667 -1.558260 2.612197 2 9 0 -3.552797 -0.913469 1.744697 3 9 0 -6.942274 -0.983785 -1.480274 4 8 0 -0.784728 0.299791 -1.228689 5 7 0 -2.195083 2.003857 0.780027 6 7 0 1.567061 -1.040566 0.239581 7 7 0 -1.987671 2.740472 -0.330805 8 7 0 -3.818705 3.468489 0.763970 9 7 0 8.690405 0.793397 -1.725978 10 6 0 -1.505636 -0.182741 -0.121261 11 6 0 -0.868713 -1.542328 0.286354 12 6 0 -1.380652 0.832189 1.040497 13 6 0 -2.976781 -0.398529 -0.489472 14 6 0 -0.781415 -2.492660 -0.910474 15 6 0 0.496270 -1.355252 0.897796 16 6 0 -3.934130 -0.758529 0.456870 17 6 0 -3.422977 -0.244149 -1.802619 18 6 0 2.665674 -0.935738 1.068867 19 6 0 -5.270530 -0.961037 0.160304 20 6 0 -4.755765 -0.438718 -2.154000 21 6 0 -3.296028 2.440599 1.410769 22 6 0 2.411264 -1.178431 2.391194 23 6 0 -5.654892 -0.793810 -1.161574 24 6 0 3.970060 -0.574372 0.482551 25 6 0 -2.984941 3.607711 -0.295459 26 6 0 5.154759 -0.667933 1.224734 27 6 0 4.028572 -0.127828 -0.843732 28 6 0 6.371134 -0.315017 0.662376 29 6 0 5.240754 0.226074 -1.417003 30 6 0 6.415554 0.134390 -0.662837 31 6 0 7.675686 0.499461 -1.251993 32 1 0 -1.522904 -1.974268 1.051118 33 1 0 -0.335061 1.139783 1.120126 34 1 0 -1.708663 0.407021 1.988985 35 1 0 -0.118684 -2.072796 -1.667803 36 1 0 -1.769876 -2.649086 -1.348394 37 1 0 -0.384394 -3.458555 -0.591151 38 1 0 -1.020718 1.236758 -1.346078 39 1 0 -2.697592 0.027135 -2.560606 40 1 0 -5.980163 -1.235950 0.930345 41 1 0 -5.099538 -0.319859 -3.174287 42 1 0 -3.663226 1.988306 2.321560 43 1 0 3.089880 -1.147470 3.230602 44 1 0 -3.107208 4.364426 -1.056881 45 1 0 5.132903 -1.030819 2.246608 46 1 0 3.110545 -0.060525 -1.415523 47 1 0 7.286378 -0.390521 1.238530 48 1 0 5.283775 0.573957 -2.442989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535234 4.239721 6.294938 0.000000 5 N 4.973405 3.359280 6.047379 2.987956 0.000000 6 N 2.561358 5.338021 8.681584 3.079494 4.869735 7 N 5.886409 4.484262 6.303924 2.865344 1.348914 8 N 7.041419 4.498231 5.883541 4.818335 2.186676 9 N 9.346536 12.839586 15.735292 9.501004 11.235619 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568689 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150222 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220256 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255127 9.940478 4.325571 5.687847 19 C 6.530495 2.337343 2.342379 4.862243 4.316599 20 C 7.369724 4.107598 2.351984 4.143758 4.596931 21 C 5.816033 3.380416 5.777512 4.225687 1.341887 22 C 1.715825 6.004847 10.124961 5.050055 5.825912 23 C 7.475463 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635534 11.095015 5.128402 6.689152 25 C 7.007956 4.992571 6.176254 4.080955 2.086359 26 C 4.700654 8.726522 12.399800 6.498713 7.833033 27 C 4.972035 8.049493 11.022582 4.847566 6.776028 28 C 6.075740 10.000698 13.501297 7.427009 8.875308 29 C 6.289772 9.413896 12.243119 6.028875 7.954818 30 C 6.757159 10.308358 13.429449 7.224376 8.928597 31 C 8.191115 11.707064 14.694791 8.462801 10.189425 32 H 2.790744 2.393076 6.062886 3.303600 4.043612 33 H 3.269383 3.867784 7.411267 2.534702 2.078935 34 H 3.210743 2.281271 6.431235 3.349415 2.061084 35 H 4.398000 4.978185 6.912488 2.503119 5.188680 36 H 4.820727 3.969684 5.435469 3.111386 5.134282 37 H 3.894287 4.687475 7.065466 3.833000 5.915798 38 H 5.159938 4.537377 6.325634 0.973334 2.547135 39 H 6.416826 4.489070 4.495154 2.346784 3.914048 40 H 6.947195 2.580556 2.607744 5.832022 4.984554 41 H 8.322580 5.190490 2.589624 4.773563 5.428822 42 H 5.671218 2.960619 5.834332 4.872484 2.128852 43 H 2.452292 6.810861 11.084370 6.082140 6.623218 44 H 7.964860 5.991958 6.594722 4.684516 3.127058 45 H 4.426999 8.700981 12.637317 6.990463 8.065947 46 H 4.901563 7.423922 10.095334 3.916361 6.101786 47 H 6.777902 10.863581 14.498221 8.467966 9.789861 48 H 7.115631 9.891115 12.362430 6.194870 8.268359 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943442 13.032029 0.000000 10 C 3.210535 2.970091 4.411961 10.367604 0.000000 11 C 2.487357 4.469377 5.834283 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444188 1.547703 13 C 4.646529 3.294972 4.151358 11.792917 1.531801 14 C 2.991077 5.401550 6.896680 10.058757 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239731 12.905510 2.561904 17 C 5.450260 3.624128 4.530746 12.157976 2.550868 18 C 1.380455 6.093211 7.844574 6.862831 4.402640 19 C 6.838513 4.971873 4.700309 14.196613 3.854796 20 C 6.787457 4.592780 4.965772 13.509285 3.841990 21 C 6.094245 2.198818 1.322156 12.499082 3.526264 22 C 2.315410 6.489816 7.940669 7.763171 4.758775 23 C 7.360755 5.160410 5.024589 14.443868 4.321109 24 C 2.459833 6.866171 8.780022 5.387954 5.522790 25 C 6.527899 1.322082 1.355335 12.094646 4.072618 26 C 3.739112 8.065435 9.891680 4.831457 6.812340 27 C 2.840017 6.684716 8.780544 4.833188 5.581436 28 C 4.876914 8.955001 10.870052 3.508823 7.916759 29 C 4.224296 7.729952 9.866291 3.509617 6.881850 30 C 5.069790 8.804323 10.857810 2.596056 7.946013 31 C 6.473931 9.962489 12.041605 1.157893 9.275808 32 H 3.328404 4.935028 5.914115 10.940014 2.141108 33 H 3.024458 2.720023 4.205411 9.469917 2.158786 34 H 3.985761 3.302160 3.914782 11.049473 2.200495 35 H 2.746880 5.333688 7.092919 9.263828 2.808511 36 H 4.030403 5.489103 6.788556 11.018654 2.767406 37 H 3.216359 6.408293 7.849508 10.085579 3.494129 38 H 3.794353 2.055951 4.154715 9.728659 1.936569 39 H 5.212321 3.583043 4.914531 11.444223 2.723088 40 H 7.581287 5.774290 5.179897 15.046590 4.715562 41 H 7.524457 5.209101 5.612663 13.910409 4.717616 42 H 6.392543 3.226186 2.154345 13.054600 3.916123 43 H 3.358067 7.319921 8.667173 7.726612 5.769268 44 H 7.262475 2.101851 2.150449 12.344376 4.910921 45 H 4.091881 8.459804 10.127846 5.636047 7.099031 46 H 2.466210 5.917263 8.075805 5.653354 4.795745 47 H 5.842179 9.913321 11.766054 3.487300 8.898973 48 H 4.859715 7.875852 10.075616 3.488178 7.215200 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849215 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670445 4.415781 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862571 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797904 2.528389 3.431251 6.004041 5.390098 22 C 3.914207 4.499511 6.159344 4.777176 2.434894 23 C 5.056114 5.075640 2.789309 5.167197 6.510991 24 C 4.938538 5.560561 7.016720 5.310072 3.584610 25 C 5.598200 3.473046 4.010944 6.515237 6.178486 26 C 6.158517 6.707899 8.314628 6.567107 4.720256 27 C 5.221236 5.807895 7.019527 5.360304 4.125124 28 C 7.352759 7.845332 9.418983 7.640349 5.970891 29 C 6.584395 7.088702 8.293271 6.626810 5.510810 30 C 7.534779 8.010561 9.409040 7.665447 6.300202 31 C 8.918641 9.347912 10.717410 8.977303 7.720465 32 H 1.095172 2.810081 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898237 4.204141 3.026223 35 H 2.159321 4.167299 3.515729 1.090433 2.734106 36 H 2.170117 4.239997 2.694323 1.092382 3.443079 37 H 2.162523 4.697371 4.011804 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656406 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941330 2.861446 3.751011 6.231368 5.523394 43 H 4.949239 5.357356 7.155714 5.826231 3.494563 44 H 6.457932 4.456085 4.798407 7.242264 7.037083 45 H 6.334322 6.881272 8.582127 6.861728 4.839723 46 H 4.574562 5.196134 6.166632 4.617110 3.723197 47 H 8.290887 8.755093 10.407618 8.609675 6.866760 48 H 7.055571 7.524357 8.543931 6.967013 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427715 0.000000 21 C 3.398753 4.189254 6.859916 4.127160 4.809249 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531116 4.159355 7.377924 5.128850 4.792033 26 C 9.121718 9.106152 2.508298 10.483586 10.473150 27 C 8.092835 7.513891 2.483595 9.390187 8.886958 28 C 10.316850 10.099793 3.779016 11.670379 11.478464 29 C 9.415909 8.685047 3.763030 10.695056 10.045671 30 C 10.448302 9.911563 4.266799 11.766142 11.284963 31 C 11.802143 11.137165 5.704946 13.104661 12.499390 32 H 2.764989 3.840235 4.315443 3.983076 4.804382 33 H 4.122717 4.471345 3.648949 5.449179 5.723127 34 H 2.942548 4.211787 4.667381 4.231141 5.211950 35 H 4.560609 3.778951 4.066315 5.578485 4.940558 36 H 3.393697 2.953436 5.334118 4.168964 3.801350 37 H 4.581388 4.586179 4.292224 5.538646 5.538122 38 H 3.964816 2.858734 4.913368 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.331001 4.695788 7.083378 3.994131 5.207180 43 H 7.561851 8.280495 2.213115 8.908308 9.542034 44 H 5.405545 4.679188 8.120142 5.875548 5.195344 45 H 9.245994 9.498324 2.735568 10.610795 10.839820 46 H 7.322602 6.547554 2.671348 8.575346 7.909943 47 H 11.253721 11.133746 4.655852 12.616022 12.510987 48 H 9.754716 8.768517 4.633224 10.978465 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828748 0.000000 23 C 4.758423 8.822299 0.000000 24 C 7.921344 2.537253 9.766832 0.000000 25 C 2.090488 7.697032 5.220362 8.152740 0.000000 26 C 9.006298 3.024567 11.070631 1.401107 9.319166 27 C 8.082658 3.766192 9.711541 1.400661 7.965188 28 C 10.080056 4.406230 12.172975 2.421725 10.190259 29 C 9.261591 4.947829 10.946256 2.421504 8.964117 30 C 10.194767 5.204320 12.116351 2.791898 10.028372 31 C 11.455865 6.618328 13.393470 4.230061 11.145634 32 H 4.771203 4.231647 4.833510 5.696985 5.925312 33 H 3.247141 3.812091 6.102912 4.677489 3.887983 34 H 2.643767 4.432745 5.190447 5.956541 4.134245 35 H 6.320115 4.865797 5.704530 4.856658 6.508987 36 H 5.987238 5.799075 4.309327 6.372101 6.460075 37 H 6.876432 4.680711 5.933329 5.332225 7.535410 38 H 3.771800 5.619506 5.062886 5.615331 3.253213 39 H 4.685590 7.216240 3.372961 7.353924 4.246644 40 H 4.577379 8.517830 2.162733 9.982242 5.825376 41 H 5.647611 9.387431 2.141042 9.782375 5.308953 42 H 1.081177 6.850730 4.882533 8.259318 3.151401 43 H 7.547573 1.079854 9.792207 2.941928 8.482235 44 H 3.134655 8.547867 5.754047 8.766374 1.080431 45 H 9.154030 2.729471 11.315847 2.161584 9.689038 46 H 7.435572 4.028622 8.799720 2.146040 7.201767 47 H 10.955923 5.071112 13.168129 3.406358 11.128297 48 H 9.588995 5.889950 11.098074 3.406360 9.065717 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806455 6.149689 8.075894 7.528625 8.390661 33 H 5.780736 4.950239 6.877429 6.193675 7.054118 34 H 6.989004 6.420764 8.219753 7.741311 8.550403 35 H 6.176537 4.654216 7.115986 5.837061 6.969785 36 H 7.648302 6.342982 8.704430 7.577611 8.672888 37 H 6.462757 5.534601 7.555813 6.775014 7.691144 38 H 6.955102 5.254500 7.815457 6.342913 7.548522 39 H 8.744789 6.943554 9.630496 8.022764 9.309267 40 H 11.153287 10.224972 12.388481 11.556667 12.572584 41 H 11.163474 9.422884 12.095301 10.502749 11.794536 42 H 9.274454 8.582590 10.428162 9.816475 10.673586 43 H 2.918422 4.303604 4.249163 5.302180 5.278460 44 H 9.939342 8.434758 10.709435 9.324383 10.427439 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379083 3.333624 0.000000 34 H 9.928670 2.566055 1.782873 0.000000 35 H 8.218370 3.061711 4.259111 4.695702 0.000000 36 H 9.956971 2.504802 4.744240 4.525664 1.777798 37 H 9.003749 2.489249 4.906691 4.832543 1.774855 38 H 8.728110 4.038494 2.561580 3.504907 3.445332 39 H 10.466157 4.293025 4.513017 4.671303 3.443482 40 H 13.937592 4.519609 6.127585 4.697423 6.465881 41 H 12.944993 5.777840 6.578204 6.219788 5.491009 42 H 11.981563 4.679423 3.638697 2.536017 6.706067 43 H 6.620849 5.168319 4.627727 5.194620 5.928362 44 H 11.456301 6.865328 4.777288 5.185970 7.123365 45 H 4.587778 6.827815 5.989918 6.995769 6.632307 46 H 4.602265 5.587090 4.443248 5.918955 3.813240 47 H 2.673263 8.952476 7.774458 9.061458 8.130915 48 H 2.673062 8.064311 6.677370 8.280365 6.065705 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080953 4.623816 2.397951 0.000000 40 H 4.991605 6.210278 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209569 6.993062 4.582493 5.349223 4.207078 43 H 6.843923 5.658400 6.597542 8.271192 9.357601 44 H 7.145823 8.296364 3.770860 4.608803 6.600542 45 H 7.949289 6.662384 7.477724 9.249066 11.192626 46 H 5.524822 4.943763 4.330715 5.920587 9.461801 47 H 9.685507 8.461757 8.850768 10.690535 13.297024 48 H 7.831994 7.198514 6.433440 8.000941 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131473 0.000000 43 H 10.429483 7.500926 0.000000 44 H 5.513194 4.167609 9.336349 0.000000 45 H 11.601483 9.300141 2.270637 10.388510 0.000000 46 H 8.400355 8.002966 4.771619 7.639978 4.294485 47 H 13.148721 11.257247 4.706582 11.657833 2.462450 48 H 10.447339 10.234751 6.321876 9.311152 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986654792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2042 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2307 2044. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000428 -0.000003169 -0.000001897 2 9 0.000000314 -0.000002423 -0.000000522 3 9 -0.000000128 0.000001250 -0.000000126 4 8 -0.000000196 0.000001436 0.000000568 5 7 0.000000019 -0.000001111 0.000002750 6 7 0.000000263 -0.000000158 -0.000001285 7 7 -0.000000330 0.000000206 0.000003831 8 7 -0.000000263 -0.000001169 0.000004801 9 7 -0.000000282 0.000002752 -0.000000119 10 6 0.000000000 0.000000035 0.000000112 11 6 0.000000164 -0.000000431 -0.000001646 12 6 0.000000055 -0.000001338 0.000001338 13 6 -0.000000019 0.000000332 0.000000020 14 6 0.000000061 0.000001018 -0.000002807 15 6 0.000000123 -0.000001106 -0.000001557 16 6 0.000000096 -0.000000894 -0.000000236 17 6 -0.000000250 0.000001905 0.000000264 18 6 0.000000299 -0.000001094 -0.000001411 19 6 0.000000099 -0.000000619 -0.000000322 20 6 -0.000000272 0.000002230 0.000000244 21 6 0.000000070 -0.000002063 0.000003572 22 6 0.000000444 -0.000002718 -0.000001812 23 6 -0.000000096 0.000000973 -0.000000123 24 6 0.000000027 -0.000000326 -0.000001144 25 6 -0.000000224 0.000000076 0.000004908 26 6 0.000000109 -0.000001113 -0.000001464 27 6 -0.000000105 0.000001282 -0.000000479 28 6 0.000000114 -0.000000386 -0.000001039 29 6 -0.000000360 0.000002106 -0.000000368 30 6 -0.000000154 0.000001265 -0.000000580 31 6 -0.000000088 0.000002129 -0.000000379 32 1 0.000000281 -0.000001416 -0.000002071 33 1 0.000000053 -0.000001433 0.000001548 34 1 0.000000238 -0.000002581 0.000000851 35 1 -0.000000071 0.000002007 -0.000002399 36 1 -0.000000001 0.000001485 -0.000002881 37 1 0.000000176 0.000000664 -0.000004043 38 1 -0.000000289 0.000001529 0.000001764 39 1 -0.000000360 0.000002895 0.000000521 40 1 0.000000212 -0.000001613 -0.000000573 41 1 -0.000000411 0.000003455 0.000000434 42 1 0.000000135 -0.000003149 0.000003083 43 1 0.000000526 -0.000003732 -0.000001691 44 1 -0.000000496 0.000001030 0.000005863 45 1 0.000000398 -0.000002376 -0.000001830 46 1 -0.000000158 0.000001957 -0.000000379 47 1 0.000000216 -0.000000981 -0.000001360 48 1 -0.000000366 0.000003381 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005863 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000030 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= -2.73D-12 DEPred=-1.73D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00199 0.00257 0.00356 0.00517 0.00575 Eigenvalues --- 0.00919 0.01025 0.01272 0.01512 0.01523 Eigenvalues --- 0.01632 0.01855 0.01959 0.02091 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02260 Eigenvalues --- 0.02273 0.02281 0.02298 0.02356 0.02491 Eigenvalues --- 0.02512 0.02773 0.02812 0.02905 0.04100 Eigenvalues --- 0.04888 0.05192 0.05350 0.05637 0.05641 Eigenvalues --- 0.05725 0.05798 0.06288 0.06668 0.07043 Eigenvalues --- 0.07885 0.08296 0.08391 0.09262 0.12605 Eigenvalues --- 0.14543 0.14769 0.15803 0.15958 0.15981 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16025 0.16064 0.16136 0.16294 0.17243 Eigenvalues --- 0.17730 0.19930 0.20447 0.21560 0.22033 Eigenvalues --- 0.22502 0.22757 0.23435 0.24006 0.24099 Eigenvalues --- 0.24386 0.24439 0.24909 0.24999 0.25224 Eigenvalues --- 0.25435 0.25790 0.26031 0.26994 0.27887 Eigenvalues --- 0.28293 0.29446 0.30261 0.30725 0.31741 Eigenvalues --- 0.32912 0.33272 0.33996 0.34377 0.34547 Eigenvalues --- 0.34568 0.34615 0.34783 0.35114 0.35227 Eigenvalues --- 0.35476 0.35492 0.35536 0.35621 0.35670 Eigenvalues --- 0.35742 0.35789 0.35965 0.36118 0.36308 Eigenvalues --- 0.37145 0.39866 0.40668 0.42241 0.42597 Eigenvalues --- 0.42988 0.43437 0.44551 0.46109 0.46405 Eigenvalues --- 0.46751 0.46977 0.47406 0.47560 0.47716 Eigenvalues --- 0.48230 0.49010 0.50576 0.50759 0.52445 Eigenvalues --- 0.53092 0.53310 0.54831 0.56862 0.60888 Eigenvalues --- 0.64102 0.66533 1.29623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.20977027D-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= 1.98554614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 -0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 -0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 -0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11029 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11858 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02885 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00001 -0.00001 1.96473 D14 -2.24208 -0.00000 0.00000 -0.00001 -0.00001 -2.24209 D15 -0.17193 -0.00000 0.00000 -0.00001 -0.00001 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29165 D40 -0.78881 -0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 -0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05963 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86220 D64 -1.28075 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95468 0.00000 0.00000 0.00002 0.00002 -2.95466 D90 0.18707 0.00000 0.00000 0.00002 0.00002 0.18709 D91 0.19565 0.00000 0.00000 0.00002 0.00002 0.19567 D92 -2.94579 0.00000 0.00000 0.00002 0.00002 -2.94576 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02211 0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12371 0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01113 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.711962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558259 2.612200 2 9 0 -3.552796 -0.913467 1.744700 3 9 0 -6.942274 -0.983787 -1.480270 4 8 0 -0.784727 0.299788 -1.228689 5 7 0 -2.195082 2.003859 0.780022 6 7 0 1.567061 -1.040564 0.239583 7 7 0 -1.987667 2.740473 -0.330810 8 7 0 -3.818708 3.468486 0.763954 9 7 0 8.690404 0.793401 -1.725978 10 6 0 -1.505635 -0.182741 -0.121260 11 6 0 -0.868713 -1.542328 0.286358 12 6 0 -1.380651 0.832192 1.040495 13 6 0 -2.976781 -0.398530 -0.489470 14 6 0 -0.781415 -2.492662 -0.910468 15 6 0 0.496270 -1.355251 0.897799 16 6 0 -3.934130 -0.758529 0.456872 17 6 0 -3.422977 -0.244152 -1.802617 18 6 0 2.665675 -0.935737 1.068868 19 6 0 -5.270530 -0.961037 0.160307 20 6 0 -4.755765 -0.438721 -2.153998 21 6 0 -3.296032 2.440599 1.410757 22 6 0 2.411266 -1.178431 2.391195 23 6 0 -5.654892 -0.793812 -1.161571 24 6 0 3.970061 -0.574372 0.482552 25 6 0 -2.984939 3.607709 -0.295471 26 6 0 5.154762 -0.667957 1.224726 27 6 0 4.028568 -0.127803 -0.843723 28 6 0 6.371137 -0.315040 0.662369 29 6 0 5.240750 0.226100 -1.416994 30 6 0 6.415554 0.134393 -0.662836 31 6 0 7.675685 0.499464 -1.251992 32 1 0 -1.522903 -1.974266 1.051124 33 1 0 -0.335061 1.139785 1.120124 34 1 0 -1.708663 0.407026 1.988984 35 1 0 -0.118685 -2.072800 -1.667798 36 1 0 -1.769877 -2.649088 -1.348388 37 1 0 -0.384396 -3.458557 -0.591143 38 1 0 -1.020716 1.236755 -1.346080 39 1 0 -2.697592 0.027132 -2.560605 40 1 0 -5.980162 -1.235949 0.930349 41 1 0 -5.099539 -0.319864 -3.174284 42 1 0 -3.663233 1.988307 2.321548 43 1 0 3.089883 -1.147469 3.230602 44 1 0 -3.107205 4.364422 -1.056895 45 1 0 5.132909 -1.030863 2.246593 46 1 0 3.110538 -0.060483 -1.415508 47 1 0 7.286384 -0.390562 1.238516 48 1 0 5.283768 0.574003 -2.442974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535235 4.239721 6.294938 0.000000 5 N 4.973409 3.359283 6.047378 2.987955 0.000000 6 N 2.561358 5.338020 8.681584 3.079493 4.869733 7 N 5.886412 4.484266 6.303928 2.865343 1.348914 8 N 7.041425 4.498231 5.883532 4.818331 2.186676 9 N 9.346536 12.839585 15.735292 9.501003 11.235615 10 C 3.803130 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349889 2.386590 3.818167 12 C 3.568693 2.874272 6.370533 2.405780 1.450499 13 C 4.987397 2.363994 4.129085 2.416442 2.827390 14 C 3.954202 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280168 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255127 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862244 4.316600 20 C 7.369725 4.107598 2.351984 4.143758 4.596930 21 C 5.816039 3.380415 5.777504 4.225683 1.341887 22 C 1.715825 6.004847 10.124962 5.050056 5.825915 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635533 11.095014 5.128402 6.689151 25 C 7.007960 4.992574 6.176252 4.080952 2.086360 26 C 4.700654 8.726524 12.399801 6.498716 7.833044 27 C 4.972034 8.049489 11.022581 4.847561 6.776013 28 C 6.075740 10.000699 13.501298 7.427012 8.875316 29 C 6.289771 9.413892 12.243117 6.028870 7.954804 30 C 6.757159 10.308357 13.429449 7.224375 8.928594 31 C 8.191115 11.707063 14.694791 8.462801 10.189422 32 H 2.790744 2.393074 6.062886 3.303600 4.043612 33 H 3.269387 3.867784 7.411267 2.534703 2.078935 34 H 3.210748 2.281272 6.431234 3.349415 2.061084 35 H 4.397998 4.978184 6.912488 2.503119 5.188679 36 H 4.820726 3.969682 5.435469 3.111385 5.134281 37 H 3.894285 4.687473 7.065466 3.833000 5.915798 38 H 5.159940 4.537378 6.325636 0.973334 2.547134 39 H 6.416828 4.489070 4.495154 2.346784 3.914046 40 H 6.947195 2.580557 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773563 5.428821 42 H 5.671225 2.960615 5.834319 4.872481 2.128852 43 H 2.452293 6.810862 11.084371 6.082141 6.623222 44 H 7.964863 5.991961 6.594722 4.684513 3.127058 45 H 4.426999 8.700985 12.637317 6.990468 8.065967 46 H 4.901562 7.423915 10.095332 3.916349 6.101759 47 H 6.777902 10.863585 14.498222 8.467971 9.789876 48 H 7.115630 9.891109 12.362428 6.194862 8.268337 6 7 8 9 10 6 N 0.000000 7 N 5.220889 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613730 10.943436 13.032027 0.000000 10 C 3.210534 2.970092 4.411957 10.367603 0.000000 11 C 2.487357 4.469378 5.834280 10.043995 1.555731 12 C 3.582971 2.427032 3.601478 10.444187 1.547703 13 C 4.646528 3.294975 4.151352 11.792916 1.531801 14 C 2.991078 5.401551 6.896675 10.058759 2.546190 15 C 1.295712 4.945136 6.473437 8.868187 2.533947 16 C 5.512699 4.080708 4.239726 12.905510 2.561904 17 C 5.450259 3.624129 4.530736 12.157976 2.550868 18 C 1.380455 6.093210 7.844576 6.862831 4.402640 19 C 6.838512 4.971877 4.700304 14.196612 3.854796 20 C 6.787457 4.592782 4.965761 13.509285 3.841990 21 C 6.094245 2.198818 1.322156 12.499081 3.526260 22 C 2.315410 6.489818 7.940676 7.763170 4.758776 23 C 7.360755 5.160414 5.024580 14.443868 4.321109 24 C 2.459833 6.866168 8.780023 5.387954 5.522790 25 C 6.527897 1.322082 1.355335 12.094641 4.072616 26 C 3.739111 8.065444 9.891695 4.831458 6.812343 27 C 2.840018 6.684697 8.780527 4.833188 5.581432 28 C 4.876913 8.955008 10.870065 3.508824 7.916762 29 C 4.224297 7.729934 9.866275 3.509617 6.881846 30 C 5.069790 8.804318 10.857809 2.596056 7.946013 31 C 6.473931 9.962483 12.041603 1.157893 9.275808 32 H 3.328404 4.935029 5.914113 10.940015 2.141108 33 H 3.024458 2.720022 4.205413 9.469915 2.158786 34 H 3.985761 3.302160 3.914783 11.049472 2.200495 35 H 2.746880 5.333688 7.092915 9.263829 2.808511 36 H 4.030403 5.489104 6.788550 11.018656 2.767406 37 H 3.216361 6.408293 7.849504 10.085583 3.494129 38 H 3.794351 2.055951 4.154711 9.728656 1.936569 39 H 5.212321 3.583043 4.914521 11.444223 2.723089 40 H 7.581287 5.774294 5.179893 15.046590 4.715562 41 H 7.524457 5.209103 5.612650 13.910409 4.717616 42 H 6.392543 3.226186 2.154345 13.054601 3.916119 43 H 3.358067 7.319923 8.667181 7.726610 5.769270 44 H 7.262472 2.101851 2.150449 12.344369 4.910920 45 H 4.091877 8.459822 10.127873 5.636048 7.099036 46 H 2.466214 5.917231 8.075774 5.653354 4.795736 47 H 5.842177 9.913334 11.766075 3.487301 8.898977 48 H 4.859718 7.875824 10.075589 3.488178 7.215194 11 12 13 14 15 11 C 0.000000 12 C 2.543452 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662362 1.395449 3.581840 4.887462 18 C 3.670445 4.415782 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797902 2.528389 3.431245 6.004037 5.390098 22 C 3.914207 4.499515 6.159345 4.777175 2.434893 23 C 5.056114 5.075639 2.789309 5.167196 6.510991 24 C 4.938538 5.560561 7.016720 5.310072 3.584609 25 C 5.598198 3.473046 4.010942 6.515234 6.178486 26 C 6.158515 6.707907 8.314629 6.567101 4.720255 27 C 5.221238 5.807885 7.019523 5.360313 4.125125 28 C 7.352757 7.845339 9.418985 7.640344 5.970890 29 C 6.584397 7.088692 8.293268 6.626818 5.510811 30 C 7.534779 8.010560 9.409039 7.665448 6.300202 31 C 8.918642 9.347911 10.717410 8.977305 7.720465 32 H 1.095172 2.810081 2.640101 2.160181 2.117487 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721109 1.089949 2.898237 4.204142 3.026225 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170117 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226648 2.447236 2.689634 3.762390 3.748964 39 H 3.730041 3.917956 2.132777 3.569881 4.906353 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337800 6.997640 42 H 4.941328 2.861446 3.751003 6.231363 5.523395 43 H 4.949239 5.357360 7.155715 5.826230 3.494563 44 H 6.457931 4.456084 4.798406 7.242261 7.037082 45 H 6.334318 6.881287 8.582130 6.861715 4.839721 46 H 4.574566 5.196114 6.166626 4.617127 3.723199 47 H 8.290885 8.755104 10.407621 8.609666 6.866758 48 H 7.055574 7.524341 8.543926 6.967026 6.148408 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767230 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398748 4.189246 6.859919 4.127154 4.809239 22 C 6.646952 7.245642 1.368274 8.002131 8.518937 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531117 4.159351 7.377925 5.128850 4.792029 26 C 9.121719 9.106153 2.508297 10.483587 10.473150 27 C 8.092831 7.513889 2.483595 9.390185 8.886956 28 C 10.316852 10.099794 3.779015 11.670380 11.478465 29 C 9.415906 8.685045 3.763030 10.695054 10.045670 30 C 10.448301 9.911563 4.266799 11.766141 11.284963 31 C 11.802143 11.137165 5.704946 13.104661 12.499390 32 H 2.764989 3.840236 4.315442 3.983075 4.804383 33 H 4.122717 4.471344 3.648950 5.449179 5.723127 34 H 2.942548 4.211786 4.667383 4.231140 5.211949 35 H 4.560609 3.778952 4.066314 5.578485 4.940559 36 H 3.393695 2.953436 5.334118 4.168962 3.801350 37 H 4.581386 4.586180 4.292224 5.538645 5.538122 38 H 3.964817 2.858736 4.913367 5.016015 4.172594 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330992 4.695778 7.083383 3.994120 5.207168 43 H 7.561852 8.280496 2.213115 8.908309 9.542035 44 H 5.405546 4.679185 8.120142 5.875549 5.195341 45 H 9.245997 9.498326 2.735568 10.610796 10.839820 46 H 7.322597 6.547550 2.671348 8.575342 7.909941 47 H 11.253724 11.133748 4.655852 12.616024 12.510988 48 H 9.754711 8.768514 4.633224 10.978462 10.094620 21 22 23 24 25 21 C 0.000000 22 C 6.828755 0.000000 23 C 4.758414 8.822300 0.000000 24 C 7.921346 2.537252 9.766832 0.000000 25 C 2.090488 7.697035 5.220361 8.152739 0.000000 26 C 9.006312 3.024567 11.070631 1.401107 9.319177 27 C 8.082644 3.766189 9.711539 1.400661 7.965169 28 C 10.080069 4.406230 12.172976 2.421725 10.190269 29 C 9.261578 4.947827 10.946254 2.421504 8.964099 30 C 10.194767 5.204319 12.116351 2.791898 10.028368 31 C 11.455864 6.618327 13.393469 4.230061 11.145629 32 H 4.771201 4.231647 4.833510 5.696984 5.925311 33 H 3.247142 3.812094 6.102912 4.677489 3.887983 34 H 2.643767 4.432750 5.190446 5.956542 4.134246 35 H 6.320112 4.865796 5.704530 4.856658 6.508985 36 H 5.987232 5.799075 4.309326 6.372101 6.460072 37 H 6.876429 4.680709 5.933328 5.332226 7.535408 38 H 3.771797 5.619506 5.062888 5.615329 3.253210 39 H 4.685582 7.216241 3.372961 7.353924 4.246639 40 H 4.577375 8.517831 2.162733 9.982241 5.825378 41 H 5.647601 9.387432 2.141042 9.782375 5.308948 42 H 1.081177 6.850738 4.882521 8.259322 3.151402 43 H 7.547581 1.079854 9.792208 2.941927 8.482239 44 H 3.134655 8.547870 5.754046 8.766371 1.080431 45 H 9.154055 2.729474 11.315848 2.161584 9.689061 46 H 7.435545 4.028620 8.799717 2.146040 7.201733 47 H 10.955942 5.071113 13.168130 3.406358 11.128314 48 H 9.588973 5.889948 11.098072 3.406360 9.065687 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806453 6.149691 8.075892 7.528627 8.390661 33 H 5.780747 4.950226 6.877437 6.193663 7.054116 34 H 6.989012 6.420755 8.219760 7.741303 8.550403 35 H 6.176530 4.654225 7.115980 5.837070 6.969786 36 H 7.648295 6.342990 8.704425 7.577619 8.672890 37 H 6.462747 5.534615 7.555806 6.775027 7.691147 38 H 6.955106 5.254489 7.815460 6.342903 7.548519 39 H 8.744790 6.943552 9.630498 8.022762 9.309267 40 H 11.153288 10.224970 12.388482 11.556664 12.572583 41 H 11.163474 9.422884 12.095302 10.502748 11.794536 42 H 9.274470 8.582579 10.428176 9.816465 10.673588 43 H 2.918424 4.303600 4.249163 5.302176 5.278458 44 H 9.939353 8.434737 10.709444 9.324362 10.427433 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799884 0.000000 33 H 8.379081 3.333624 0.000000 34 H 9.928669 2.566056 1.782873 0.000000 35 H 8.218372 3.061711 4.259111 4.695703 0.000000 36 H 9.956973 2.504802 4.744239 4.525664 1.777798 37 H 9.003752 2.489249 4.906691 4.832543 1.774855 38 H 8.728107 4.038494 2.561579 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671302 3.443484 40 H 13.937591 4.519608 6.127585 4.697423 6.465880 41 H 12.944993 5.777840 6.578204 6.219787 5.491010 42 H 11.981565 4.679420 3.638699 2.536018 6.706063 43 H 6.620848 5.168319 4.627731 5.194624 5.928361 44 H 11.456294 6.865328 4.777288 5.185970 7.123362 45 H 4.587779 6.827811 5.989937 6.995785 6.632294 46 H 4.602265 5.587094 4.443222 5.918939 3.813260 47 H 2.673263 8.952474 7.774472 9.061470 8.130906 48 H 2.673062 8.064315 6.677351 8.280352 6.065720 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080954 4.623817 2.397952 0.000000 40 H 4.991604 6.210276 5.991035 4.955543 0.000000 41 H 4.454866 6.225479 4.733095 2.503269 4.296828 42 H 6.209562 6.993058 4.582490 5.349214 4.207069 43 H 6.843922 5.658399 6.597542 8.271193 9.357602 44 H 7.145820 8.296362 3.770857 4.608798 6.600545 45 H 7.949276 6.662364 7.477733 9.249068 11.192628 46 H 5.524838 4.943789 4.330694 5.920583 9.461797 47 H 9.685498 8.461744 8.850775 10.690537 13.297026 48 H 7.832007 7.198534 6.433424 8.000939 11.896696 41 42 43 44 45 41 H 0.000000 42 H 6.131460 0.000000 43 H 10.429484 7.500936 0.000000 44 H 5.513190 4.167609 9.336353 0.000000 45 H 11.601484 9.300167 2.270644 10.388533 0.000000 46 H 8.400354 8.002943 4.771614 7.639942 4.294485 47 H 13.148722 11.257268 4.706585 11.657851 2.462450 48 H 10.447338 10.234732 6.321872 9.311118 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2988186483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3542. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3542. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000549 -0.000003142 -0.000001908 2 9 0.000000309 -0.000002423 -0.000000501 3 9 -0.000000117 0.000001256 -0.000000136 4 8 -0.000000203 0.000001412 0.000000605 5 7 -0.000000164 -0.000001190 0.000002902 6 7 -0.000000087 -0.000000236 -0.000001414 7 7 -0.000000195 0.000000227 0.000003594 8 7 -0.000000028 -0.000001330 0.000004934 9 7 -0.000000346 0.000002730 -0.000000083 10 6 0.000000000 0.000000016 0.000000032 11 6 0.000000157 -0.000000411 -0.000001641 12 6 0.000000130 -0.000001451 0.000001294 13 6 -0.000000049 0.000000350 0.000000095 14 6 0.000000065 0.000001016 -0.000002819 15 6 0.000000277 -0.000001058 -0.000001660 16 6 0.000000136 -0.000000869 -0.000000319 17 6 -0.000000227 0.000001913 0.000000295 18 6 0.000000182 -0.000001105 -0.000001291 19 6 0.000000093 -0.000000619 -0.000000345 20 6 -0.000000246 0.000002239 0.000000216 21 6 -0.000000095 -0.000001823 0.000003538 22 6 0.000000371 -0.000002796 -0.000001535 23 6 -0.000000150 0.000000945 -0.000000039 24 6 0.000000163 -0.000000317 -0.000001110 25 6 -0.000000416 0.000000112 0.000005006 26 6 0.000000347 -0.000001051 -0.000001367 27 6 -0.000000060 0.000001313 -0.000000752 28 6 0.000000071 -0.000000242 -0.000001263 29 6 -0.000000030 0.000002041 -0.000000275 30 6 -0.000000072 0.000001296 -0.000000630 31 6 -0.000000352 0.000002051 -0.000000268 32 1 0.000000292 -0.000001418 -0.000002069 33 1 0.000000084 -0.000001400 0.000001561 34 1 0.000000217 -0.000002573 0.000000842 35 1 -0.000000082 0.000001999 -0.000002383 36 1 0.000000013 0.000001479 -0.000002875 37 1 0.000000179 0.000000667 -0.000004051 38 1 -0.000000305 0.000001544 0.000001762 39 1 -0.000000347 0.000002906 0.000000513 40 1 0.000000221 -0.000001614 -0.000000579 41 1 -0.000000420 0.000003459 0.000000415 42 1 0.000000186 -0.000003130 0.000002998 43 1 0.000000524 -0.000003727 -0.000001708 44 1 -0.000000466 0.000001011 0.000005869 45 1 0.000000361 -0.000002307 -0.000001803 46 1 -0.000000230 0.000001882 -0.000000408 47 1 0.000000152 -0.000000918 -0.000001338 48 1 -0.000000393 0.000003289 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000096 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= -2.73D-12 DEPred=-2.71D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00062 0.00283 0.00421 0.00570 0.00576 Eigenvalues --- 0.00915 0.01023 0.01307 0.01515 0.01560 Eigenvalues --- 0.01639 0.01855 0.01963 0.02091 0.02110 Eigenvalues --- 0.02148 0.02157 0.02187 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02262 Eigenvalues --- 0.02273 0.02281 0.02303 0.02358 0.02500 Eigenvalues --- 0.02515 0.02775 0.02814 0.03053 0.04104 Eigenvalues --- 0.04894 0.05207 0.05354 0.05644 0.05656 Eigenvalues --- 0.05731 0.05854 0.06494 0.06775 0.07079 Eigenvalues --- 0.07927 0.08330 0.08403 0.09266 0.12603 Eigenvalues --- 0.14624 0.15146 0.15827 0.15958 0.15991 Eigenvalues --- 0.16000 0.16001 0.16006 0.16010 0.16011 Eigenvalues --- 0.16026 0.16067 0.16140 0.16311 0.17275 Eigenvalues --- 0.17839 0.20272 0.20778 0.21656 0.22038 Eigenvalues --- 0.22521 0.22788 0.23434 0.24023 0.24121 Eigenvalues --- 0.24440 0.24582 0.24926 0.25003 0.25271 Eigenvalues --- 0.25468 0.25826 0.26039 0.27051 0.27905 Eigenvalues --- 0.28540 0.29461 0.30244 0.30783 0.31761 Eigenvalues --- 0.32987 0.33550 0.33992 0.34382 0.34563 Eigenvalues --- 0.34577 0.34632 0.34891 0.35111 0.35212 Eigenvalues --- 0.35476 0.35499 0.35559 0.35630 0.35678 Eigenvalues --- 0.35750 0.35797 0.35969 0.36132 0.36328 Eigenvalues --- 0.37186 0.39832 0.40816 0.42217 0.42626 Eigenvalues --- 0.43104 0.43570 0.44667 0.46132 0.46517 Eigenvalues --- 0.46752 0.47033 0.47423 0.47547 0.47714 Eigenvalues --- 0.48245 0.49326 0.50597 0.50976 0.52550 Eigenvalues --- 0.53177 0.53355 0.54883 0.56862 0.61025 Eigenvalues --- 0.64175 0.66646 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.04406930D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09433 0.90567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 0.00000 2.74105 R9 2.53580 0.00000 -0.00000 0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 -0.00000 0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 0.00000 0.00000 -0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 -0.00000 0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 0.00000 -0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11029 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 0.00000 -0.00000 0.00000 2.11858 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 0.00000 -0.00000 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 -0.00000 1.30803 D8 3.02885 0.00000 0.00000 -0.00000 0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 -0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 0.00000 3.12570 D13 1.96473 0.00000 0.00001 -0.00000 0.00001 1.96474 D14 -2.24209 0.00000 0.00001 -0.00000 0.00001 -2.24208 D15 -0.17194 0.00000 0.00001 -0.00000 0.00001 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 0.00000 -0.00000 -0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29165 0.00000 0.00000 -0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 -0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 -0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10376 -0.00000 0.00000 -0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 -0.00000 0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 0.00000 -0.00000 -3.08620 D57 -1.05963 0.00000 -0.00000 0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 -0.00000 0.00000 -0.00000 3.12277 D59 1.02957 0.00000 -0.00000 0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 -0.00000 0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 -0.00000 0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 -0.00000 0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 -0.00000 0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 -0.00000 0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 -0.00000 0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95466 -0.00000 -0.00002 0.00000 -0.00002 -2.95468 D90 0.18709 -0.00000 -0.00002 0.00000 -0.00002 0.18707 D91 0.19567 -0.00000 -0.00002 0.00000 -0.00002 0.19566 D92 -2.94576 -0.00000 -0.00002 0.00000 -0.00002 -2.94578 D93 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 -0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 -0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 -0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.840469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558261 2.612198 2 9 0 -3.552796 -0.913470 1.744698 3 9 0 -6.942274 -0.983786 -1.480274 4 8 0 -0.784727 0.299791 -1.228688 5 7 0 -2.195083 2.003857 0.780026 6 7 0 1.567061 -1.040565 0.239582 7 7 0 -1.987670 2.740473 -0.330805 8 7 0 -3.818706 3.468488 0.763966 9 7 0 8.690405 0.793397 -1.725979 10 6 0 -1.505636 -0.182740 -0.121261 11 6 0 -0.868713 -1.542328 0.286355 12 6 0 -1.380652 0.832190 1.040497 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781415 -2.492660 -0.910473 15 6 0 0.496270 -1.355251 0.897797 16 6 0 -3.934130 -0.758530 0.456870 17 6 0 -3.422976 -0.244149 -1.802618 18 6 0 2.665674 -0.935737 1.068867 19 6 0 -5.270530 -0.961038 0.160304 20 6 0 -4.755764 -0.438718 -2.154000 21 6 0 -3.296030 2.440599 1.410766 22 6 0 2.411265 -1.178432 2.391194 23 6 0 -5.654891 -0.793811 -1.161574 24 6 0 3.970061 -0.574372 0.482551 25 6 0 -2.984941 3.607711 -0.295461 26 6 0 5.154760 -0.667937 1.224732 27 6 0 4.028571 -0.127824 -0.843731 28 6 0 6.371134 -0.315021 0.662375 29 6 0 5.240754 0.226078 -1.417002 30 6 0 6.415554 0.134390 -0.662837 31 6 0 7.675686 0.499461 -1.251993 32 1 0 -1.522903 -1.974267 1.051120 33 1 0 -0.335062 1.139784 1.120127 34 1 0 -1.708664 0.407022 1.988985 35 1 0 -0.118685 -2.072796 -1.667802 36 1 0 -1.769876 -2.649086 -1.348393 37 1 0 -0.384395 -3.458555 -0.591149 38 1 0 -1.020717 1.236758 -1.346078 39 1 0 -2.697592 0.027136 -2.560606 40 1 0 -5.980163 -1.235951 0.930346 41 1 0 -5.099538 -0.319859 -3.174286 42 1 0 -3.663229 1.988306 2.321557 43 1 0 3.089881 -1.147471 3.230602 44 1 0 -3.107207 4.364426 -1.056884 45 1 0 5.132904 -1.030825 2.246606 46 1 0 3.110544 -0.060518 -1.415520 47 1 0 7.286380 -0.390527 1.238528 48 1 0 5.283774 0.573964 -2.442987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535234 4.239721 6.294938 0.000000 5 N 4.973407 3.359282 6.047379 2.987956 0.000000 6 N 2.561358 5.338021 8.681584 3.079493 4.869734 7 N 5.886410 4.484264 6.303926 2.865343 1.348914 8 N 7.041422 4.498232 5.883539 4.818333 2.186676 9 N 9.346537 12.839586 15.735292 9.501004 11.235619 10 C 3.803129 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568690 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255128 9.940478 4.325571 5.687848 19 C 6.530495 2.337343 2.342379 4.862244 4.316600 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816036 3.380416 5.777509 4.225686 1.341887 22 C 1.715825 6.004847 10.124961 5.050055 5.825913 23 C 7.475463 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635534 11.095014 5.128402 6.689152 25 C 7.007957 4.992573 6.176254 4.080954 2.086359 26 C 4.700654 8.726522 12.399800 6.498714 7.833035 27 C 4.972035 8.049493 11.022581 4.847565 6.776026 28 C 6.075740 10.000698 13.501297 7.427009 8.875309 29 C 6.289772 9.413896 12.243118 6.028874 7.954816 30 C 6.757159 10.308358 13.429449 7.224376 8.928597 31 C 8.191115 11.707064 14.694791 8.462801 10.189426 32 H 2.790744 2.393075 6.062886 3.303600 4.043612 33 H 3.269385 3.867784 7.411267 2.534703 2.078935 34 H 3.210746 2.281271 6.431234 3.349415 2.061084 35 H 4.397999 4.978184 6.912487 2.503119 5.188680 36 H 4.820727 3.969682 5.435468 3.111386 5.134282 37 H 3.894286 4.687474 7.065465 3.833000 5.915798 38 H 5.159939 4.537377 6.325635 0.973334 2.547134 39 H 6.416827 4.489070 4.495154 2.346784 3.914047 40 H 6.947195 2.580556 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671221 2.960618 5.834327 4.872483 2.128852 43 H 2.452292 6.810862 11.084371 6.082140 6.623220 44 H 7.964861 5.991960 6.594723 4.684515 3.127058 45 H 4.426999 8.700982 12.637317 6.990463 8.065950 46 H 4.901563 7.423921 10.095333 3.916359 6.101782 47 H 6.777902 10.863582 14.498221 8.467967 9.789864 48 H 7.115631 9.891114 12.362429 6.194869 8.268356 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943441 13.032030 0.000000 10 C 3.210535 2.970091 4.411960 10.367604 0.000000 11 C 2.487357 4.469377 5.834282 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444189 1.547703 13 C 4.646529 3.294973 4.151356 11.792917 1.531801 14 C 2.991078 5.401551 6.896678 10.058757 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080706 4.239730 12.905510 2.561904 17 C 5.450260 3.624128 4.530743 12.157976 2.550868 18 C 1.380455 6.093211 7.844575 6.862831 4.402640 19 C 6.838513 4.971875 4.700308 14.196613 3.854796 20 C 6.787457 4.592781 4.965769 13.509285 3.841990 21 C 6.094245 2.198818 1.322156 12.499083 3.526262 22 C 2.315410 6.489817 7.940672 7.763171 4.758775 23 C 7.360755 5.160412 5.024586 14.443868 4.321109 24 C 2.459833 6.866170 8.780022 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094645 4.072617 26 C 3.739112 8.065436 9.891684 4.831458 6.812340 27 C 2.840017 6.684712 8.780541 4.833188 5.581436 28 C 4.876914 8.955002 10.870055 3.508824 7.916760 29 C 4.224295 7.729949 9.866289 3.509617 6.881849 30 C 5.069790 8.804322 10.857811 2.596056 7.946013 31 C 6.473931 9.962488 12.041605 1.157893 9.275809 32 H 3.328404 4.935028 5.914115 10.940015 2.141108 33 H 3.024458 2.720022 4.205412 9.469918 2.158786 34 H 3.985761 3.302160 3.914782 11.049474 2.200495 35 H 2.746880 5.333688 7.092918 9.263828 2.808511 36 H 4.030403 5.489104 6.788554 11.018655 2.767406 37 H 3.216360 6.408293 7.849507 10.085580 3.494129 38 H 3.794352 2.055951 4.154713 9.728658 1.936569 39 H 5.212321 3.583043 4.914527 11.444222 2.723089 40 H 7.581287 5.774292 5.179896 15.046590 4.715562 41 H 7.524457 5.209102 5.612658 13.910408 4.717616 42 H 6.392543 3.226186 2.154345 13.054602 3.916121 43 H 3.358067 7.319922 8.667177 7.726612 5.769269 44 H 7.262474 2.101851 2.150449 12.344374 4.910921 45 H 4.091880 8.459806 10.127851 5.636047 7.099032 46 H 2.466210 5.917258 8.075800 5.653354 4.795744 47 H 5.842179 9.913322 11.766058 3.487301 8.898974 48 H 4.859716 7.875847 10.075612 3.488178 7.215199 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670445 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390098 22 C 3.914207 4.499513 6.159344 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560562 7.016720 5.310072 3.584609 25 C 5.598199 3.473046 4.010943 6.515236 6.178486 26 C 6.158517 6.707901 8.314628 6.567106 4.720256 27 C 5.221236 5.807894 7.019526 5.360305 4.125124 28 C 7.352758 7.845333 9.418983 7.640348 5.970891 29 C 6.584395 7.088701 8.293270 6.626811 5.510810 30 C 7.534779 8.010562 9.409040 7.665448 6.300202 31 C 8.918642 9.347913 10.717411 8.977304 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639269 34 H 2.721108 1.089949 2.898237 4.204142 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941330 2.861446 3.751009 6.231366 5.523395 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456085 4.798407 7.242263 7.037082 45 H 6.334321 6.881275 8.582128 6.861726 4.839723 46 H 4.574562 5.196132 6.166632 4.617113 3.723197 47 H 8.290887 8.755095 10.407618 8.609673 6.866759 48 H 7.055572 7.524355 8.543930 6.967015 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398752 4.189251 6.859917 4.127158 4.809246 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531118 4.159354 7.377924 5.128851 4.792032 26 C 9.121718 9.106152 2.508298 10.483586 10.473150 27 C 8.092834 7.513891 2.483595 9.390187 8.886957 28 C 10.316850 10.099793 3.779015 11.670379 11.478464 29 C 9.415909 8.685047 3.763030 10.695056 10.045670 30 C 10.448302 9.911563 4.266799 11.766142 11.284963 31 C 11.802143 11.137165 5.704946 13.104661 12.499390 32 H 2.764989 3.840235 4.315443 3.983076 4.804383 33 H 4.122717 4.471345 3.648950 5.449179 5.723127 34 H 2.942548 4.211786 4.667382 4.231141 5.211950 35 H 4.560608 3.778951 4.066315 5.578484 4.940558 36 H 3.393695 2.953435 5.334118 4.168962 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858735 4.913368 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330998 4.695784 7.083380 3.994128 5.207176 43 H 7.561851 8.280496 2.213115 8.908309 9.542034 44 H 5.405546 4.679187 8.120142 5.875549 5.195344 45 H 9.245994 9.498325 2.735568 10.610795 10.839820 46 H 7.322602 6.547553 2.671348 8.575345 7.909942 47 H 11.253722 11.133746 4.655852 12.616022 12.510987 48 H 9.754715 8.768517 4.633224 10.978465 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758420 8.822300 0.000000 24 C 7.921345 2.537253 9.766832 0.000000 25 C 2.090488 7.697033 5.220363 8.152740 0.000000 26 C 9.006301 3.024566 11.070631 1.401107 9.319167 27 C 8.082657 3.766191 9.711540 1.400661 7.965185 28 C 10.080059 4.406230 12.172975 2.421725 10.190261 29 C 9.261590 4.947829 10.946255 2.421504 8.964114 30 C 10.194768 5.204319 12.116351 2.791898 10.028371 31 C 11.455866 6.618328 13.393470 4.230062 11.145633 32 H 4.771202 4.231647 4.833510 5.696984 5.925312 33 H 3.247141 3.812092 6.102912 4.677490 3.887983 34 H 2.643767 4.432748 5.190446 5.956542 4.134246 35 H 6.320114 4.865797 5.704530 4.856658 6.508987 36 H 5.987236 5.799075 4.309326 6.372101 6.460074 37 H 6.876431 4.680710 5.933328 5.332225 7.535409 38 H 3.771799 5.619506 5.062887 5.615331 3.253212 39 H 4.685587 7.216241 3.372961 7.353924 4.246642 40 H 4.577378 8.517831 2.162733 9.982242 5.825378 41 H 5.647608 9.387432 2.141042 9.782374 5.308952 42 H 1.081177 6.850734 4.882529 8.259320 3.151402 43 H 7.547577 1.079854 9.792208 2.941928 8.482237 44 H 3.134655 8.547868 5.754048 8.766373 1.080431 45 H 9.154035 2.729472 11.315847 2.161584 9.689042 46 H 7.435568 4.028622 8.799719 2.146040 7.201762 47 H 10.955927 5.071112 13.168129 3.406358 11.128299 48 H 9.588993 5.889950 11.098073 3.406360 9.065712 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149690 8.075893 7.528626 8.390661 33 H 5.780738 4.950238 6.877431 6.193674 7.054119 34 H 6.989006 6.420764 8.219756 7.741311 8.550404 35 H 6.176536 4.654217 7.115985 5.837063 6.969785 36 H 7.648301 6.342983 8.704430 7.577612 8.672889 37 H 6.462756 5.534603 7.555813 6.775017 7.691145 38 H 6.955102 5.254498 7.815457 6.342911 7.548521 39 H 8.744789 6.943554 9.630496 8.022764 9.309267 40 H 11.153287 10.224972 12.388481 11.556666 12.572584 41 H 11.163474 9.422884 12.095301 10.502748 11.794535 42 H 9.274458 8.582589 10.428166 9.816475 10.673588 43 H 2.918422 4.303603 4.249162 5.302179 5.278459 44 H 9.939343 8.434754 10.709436 9.324379 10.427437 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379084 3.333623 0.000000 34 H 9.928671 2.566055 1.782873 0.000000 35 H 8.218371 3.061711 4.259112 4.695703 0.000000 36 H 9.956972 2.504802 4.744240 4.525664 1.777798 37 H 9.003750 2.489249 4.906691 4.832543 1.774855 38 H 8.728109 4.038494 2.561580 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671302 3.443483 40 H 13.937592 4.519608 6.127585 4.697423 6.465880 41 H 12.944993 5.777840 6.578204 6.219787 5.491009 42 H 11.981566 4.679422 3.638698 2.536018 6.706066 43 H 6.620849 5.168319 4.627729 5.194622 5.928362 44 H 11.456299 6.865328 4.777288 5.185970 7.123364 45 H 4.587778 6.827814 5.989921 6.995773 6.632305 46 H 4.602265 5.587091 4.443245 5.918954 3.813243 47 H 2.673263 8.952476 7.774461 9.061461 8.130914 48 H 2.673062 8.064312 6.677368 8.280365 6.065708 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797998 0.000000 39 H 3.080954 4.623816 2.397952 0.000000 40 H 4.991604 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209566 6.993061 4.582492 5.349220 4.207075 43 H 6.843923 5.658399 6.597542 8.271193 9.357602 44 H 7.145822 8.296363 3.770859 4.608801 6.600544 45 H 7.949287 6.662381 7.477725 9.249066 11.192626 46 H 5.524825 4.943767 4.330712 5.920586 9.461801 47 H 9.685505 8.461755 8.850768 10.690535 13.297025 48 H 7.831997 7.198517 6.433437 8.000941 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131468 0.000000 43 H 10.429483 7.500931 0.000000 44 H 5.513194 4.167609 9.336351 0.000000 45 H 11.601483 9.300147 2.270638 10.388513 0.000000 46 H 8.400354 8.002963 4.771618 7.639972 4.294485 47 H 13.148721 11.257252 4.706582 11.657835 2.462450 48 H 10.447339 10.234750 6.321876 9.311146 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986716031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3384 3165. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000522 -0.000003147 -0.000001898 2 9 0.000000304 -0.000002419 -0.000000506 3 9 -0.000000127 0.000001252 -0.000000131 4 8 -0.000000201 0.000001408 0.000000605 5 7 -0.000000115 -0.000001111 0.000002915 6 7 0.000000009 -0.000000204 -0.000001419 7 7 -0.000000187 0.000000248 0.000003682 8 7 -0.000000144 -0.000001336 0.000004902 9 7 -0.000000349 0.000002737 -0.000000086 10 6 -0.000000021 0.000000005 0.000000062 11 6 0.000000138 -0.000000428 -0.000001658 12 6 0.000000089 -0.000001419 0.000001316 13 6 -0.000000044 0.000000352 0.000000040 14 6 0.000000066 0.000001024 -0.000002825 15 6 0.000000278 -0.000001060 -0.000001614 16 6 0.000000112 -0.000000875 -0.000000307 17 6 -0.000000201 0.000001910 0.000000325 18 6 0.000000135 -0.000001133 -0.000001376 19 6 0.000000112 -0.000000619 -0.000000316 20 6 -0.000000268 0.000002238 0.000000225 21 6 -0.000000040 -0.000001955 0.000003536 22 6 0.000000401 -0.000002781 -0.000001536 23 6 -0.000000131 0.000000954 -0.000000075 24 6 0.000000189 -0.000000304 -0.000001107 25 6 -0.000000358 0.000000118 0.000004941 26 6 0.000000258 -0.000001140 -0.000001389 27 6 -0.000000114 0.000001348 -0.000000646 28 6 0.000000088 -0.000000377 -0.000001136 29 6 -0.000000186 0.000002143 -0.000000328 30 6 -0.000000129 0.000001281 -0.000000604 31 6 -0.000000156 0.000002104 -0.000000351 32 1 0.000000294 -0.000001419 -0.000002076 33 1 0.000000074 -0.000001407 0.000001550 34 1 0.000000236 -0.000002569 0.000000840 35 1 -0.000000081 0.000001999 -0.000002384 36 1 0.000000020 0.000001486 -0.000002868 37 1 0.000000178 0.000000669 -0.000004045 38 1 -0.000000288 0.000001538 0.000001761 39 1 -0.000000354 0.000002894 0.000000515 40 1 0.000000214 -0.000001612 -0.000000578 41 1 -0.000000420 0.000003456 0.000000414 42 1 0.000000177 -0.000003118 0.000002998 43 1 0.000000516 -0.000003726 -0.000001714 44 1 -0.000000476 0.000001026 0.000005855 45 1 0.000000383 -0.000002382 -0.000001865 46 1 -0.000000218 0.000001964 -0.000000381 47 1 0.000000201 -0.000000996 -0.000001369 48 1 -0.000000386 0.000003383 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005855 RMS 0.000001607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= -3.87D-11 DEPred=-2.84D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00205 0.00250 0.00345 0.00517 0.00569 Eigenvalues --- 0.00911 0.01047 0.01261 0.01511 0.01524 Eigenvalues --- 0.01644 0.01855 0.01957 0.02091 0.02109 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02238 0.02262 Eigenvalues --- 0.02273 0.02281 0.02301 0.02357 0.02488 Eigenvalues --- 0.02511 0.02779 0.02806 0.02940 0.04095 Eigenvalues --- 0.04885 0.05161 0.05346 0.05623 0.05641 Eigenvalues --- 0.05717 0.05793 0.06227 0.06662 0.07037 Eigenvalues --- 0.07899 0.08288 0.08383 0.09263 0.12605 Eigenvalues --- 0.14247 0.14627 0.15791 0.15964 0.15980 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16025 0.16064 0.16137 0.16278 0.17240 Eigenvalues --- 0.17740 0.19538 0.20448 0.21642 0.22034 Eigenvalues --- 0.22505 0.22757 0.23428 0.23980 0.24085 Eigenvalues --- 0.24391 0.24438 0.24907 0.24998 0.25181 Eigenvalues --- 0.25417 0.25798 0.26031 0.26979 0.27905 Eigenvalues --- 0.28173 0.29443 0.30277 0.30728 0.31700 Eigenvalues --- 0.32843 0.33091 0.33998 0.34380 0.34544 Eigenvalues --- 0.34565 0.34610 0.34806 0.35107 0.35187 Eigenvalues --- 0.35475 0.35485 0.35524 0.35617 0.35675 Eigenvalues --- 0.35756 0.35791 0.35963 0.36113 0.36283 Eigenvalues --- 0.37095 0.39827 0.40610 0.42223 0.42622 Eigenvalues --- 0.42920 0.43409 0.44521 0.46113 0.46276 Eigenvalues --- 0.46749 0.47018 0.47398 0.47549 0.47712 Eigenvalues --- 0.48206 0.48750 0.50497 0.50725 0.52468 Eigenvalues --- 0.53089 0.53321 0.54797 0.56876 0.60868 Eigenvalues --- 0.63931 0.66477 1.29636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.26122238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73222 0.26778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 -0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 -0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 -0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 -0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 -0.00000 0.00000 0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 -0.00000 0.00000 -0.00000 2.06958 R22 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 -0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 -0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 -0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 -0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 0.00000 1.87642 A3 2.09746 -0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 0.00000 -0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92971 0.00000 -0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 -0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 -0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 -0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 0.00000 -0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 -0.00000 -0.00000 0.00000 -0.00000 1.92791 A22 1.89964 0.00000 -0.00000 0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 -0.00000 0.00000 0.00000 1.89288 A25 1.95315 0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 -0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 -0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 -0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 -0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A61 2.08237 0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 -0.00000 0.00000 0.00000 2.11858 A64 2.08452 -0.00000 -0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 0.00000 2.08008 A66 2.00154 0.00000 -0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 0.00000 2.10322 A77 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 -0.00000 0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 -0.00000 -0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 0.00000 -0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 -0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 -0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 -0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 -0.00000 -0.00000 -0.00000 -0.00000 -2.24209 D15 -0.17193 -0.00000 -0.00000 -0.00000 -0.00000 -0.17194 D16 -0.02037 0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D25 3.13192 0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00301 0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 -0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 -0.00000 0.00000 0.00000 -2.94397 D43 1.25876 0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 -0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 -0.00000 -0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 -0.00000 -0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 -0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 -0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 -0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 0.00000 -0.99300 D56 -3.08620 0.00000 0.00000 -0.00000 0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 -0.00000 0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 -0.00000 0.00000 1.02957 D60 -3.12668 0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 0.00000 0.00000 0.00000 0.00000 1.86220 D64 -1.28075 0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 0.00000 -0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 -0.00000 0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 0.00000 -3.12611 D87 3.13865 -0.00000 -0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95468 0.00000 0.00000 -0.00000 0.00000 -2.95467 D90 0.18707 0.00000 0.00000 -0.00000 0.00000 0.18707 D91 0.19566 0.00000 0.00000 -0.00000 0.00000 0.19566 D92 -2.94578 0.00000 0.00000 -0.00000 0.00000 -2.94578 D93 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 -0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 0.00000 0.00000 -0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 -0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 -0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 -0.00000 0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 -0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 -0.00000 0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12371 0.00000 -0.00000 0.00000 -0.00000 3.12371 D112 -0.01113 -0.00000 -0.00000 0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.344713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558262 2.612199 2 9 0 -3.552797 -0.913467 1.744698 3 9 0 -6.942274 -0.983785 -1.480273 4 8 0 -0.784727 0.299790 -1.228688 5 7 0 -2.195083 2.003858 0.780025 6 7 0 1.567061 -1.040564 0.239582 7 7 0 -1.987669 2.740473 -0.330806 8 7 0 -3.818707 3.468486 0.763962 9 7 0 8.690404 0.793399 -1.725979 10 6 0 -1.505635 -0.182741 -0.121260 11 6 0 -0.868713 -1.542328 0.286357 12 6 0 -1.380652 0.832191 1.040497 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781415 -2.492661 -0.910471 15 6 0 0.496270 -1.355251 0.897798 16 6 0 -3.934130 -0.758529 0.456871 17 6 0 -3.422976 -0.244150 -1.802618 18 6 0 2.665675 -0.935738 1.068868 19 6 0 -5.270530 -0.961037 0.160304 20 6 0 -4.755764 -0.438719 -2.154000 21 6 0 -3.296031 2.440598 1.410763 22 6 0 2.411266 -1.178433 2.391195 23 6 0 -5.654891 -0.793810 -1.161573 24 6 0 3.970061 -0.574372 0.482551 25 6 0 -2.984941 3.607710 -0.295464 26 6 0 5.154761 -0.667942 1.224731 27 6 0 4.028570 -0.127818 -0.843729 28 6 0 6.371135 -0.315026 0.662373 29 6 0 5.240752 0.226085 -1.417000 30 6 0 6.415554 0.134392 -0.662837 31 6 0 7.675685 0.499463 -1.251993 32 1 0 -1.522904 -1.974267 1.051122 33 1 0 -0.335061 1.139784 1.120126 34 1 0 -1.708664 0.407024 1.988985 35 1 0 -0.118685 -2.072798 -1.667800 36 1 0 -1.769877 -2.649087 -1.348390 37 1 0 -0.384395 -3.458556 -0.591146 38 1 0 -1.020717 1.236757 -1.346078 39 1 0 -2.697591 0.027134 -2.560606 40 1 0 -5.980163 -1.235949 0.930346 41 1 0 -5.099537 -0.319861 -3.174286 42 1 0 -3.663231 1.988305 2.321553 43 1 0 3.089883 -1.147473 3.230602 44 1 0 -3.107206 4.364425 -1.056887 45 1 0 5.132906 -1.030836 2.246602 46 1 0 3.110542 -0.060508 -1.415516 47 1 0 7.286381 -0.390536 1.238524 48 1 0 5.283772 0.573976 -2.442983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535235 4.239721 6.294938 0.000000 5 N 4.973409 3.359281 6.047378 2.987956 0.000000 6 N 2.561358 5.338021 8.681584 3.079492 4.869734 7 N 5.886412 4.484264 6.303926 2.865344 1.348914 8 N 7.041424 4.498230 5.883535 4.818332 2.186676 9 N 9.346536 12.839586 15.735291 9.501003 11.235617 10 C 3.803130 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568692 2.874271 6.370533 2.405780 1.450499 13 C 4.987397 2.363994 4.129085 2.416442 2.827390 14 C 3.954202 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255128 9.940478 4.325571 5.687848 19 C 6.530497 2.337343 2.342379 4.862243 4.316599 20 C 7.369726 4.107598 2.351984 4.143758 4.596931 21 C 5.816038 3.380414 5.777506 4.225685 1.341887 22 C 1.715825 6.004848 10.124962 5.050056 5.825915 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635534 11.095014 5.128402 6.689152 25 C 7.007960 4.992572 6.176252 4.080954 2.086359 26 C 4.700654 8.726523 12.399800 6.498714 7.833038 27 C 4.972035 8.049492 11.022580 4.847563 6.776022 28 C 6.075740 10.000699 13.501297 7.427009 8.875311 29 C 6.289772 9.413895 12.243117 6.028872 7.954812 30 C 6.757159 10.308358 13.429448 7.224375 8.928595 31 C 8.191115 11.707064 14.694790 8.462800 10.189424 32 H 2.790744 2.393075 6.062886 3.303600 4.043611 33 H 3.269387 3.867784 7.411267 2.534703 2.078935 34 H 3.210747 2.281271 6.431235 3.349415 2.061084 35 H 4.397998 4.978184 6.912487 2.503119 5.188680 36 H 4.820726 3.969682 5.435468 3.111386 5.134282 37 H 3.894285 4.687474 7.065466 3.833000 5.915798 38 H 5.159940 4.537377 6.325635 0.973334 2.547135 39 H 6.416828 4.489070 4.495154 2.346784 3.914047 40 H 6.947196 2.580556 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671224 2.960615 5.834323 4.872482 2.128852 43 H 2.452292 6.810863 11.084372 6.082141 6.623222 44 H 7.964863 5.991959 6.594721 4.684515 3.127058 45 H 4.426999 8.700984 12.637317 6.990464 8.065955 46 H 4.901563 7.423919 10.095332 3.916355 6.101775 47 H 6.777902 10.863583 14.498221 8.467967 9.789867 48 H 7.115631 9.891112 12.362428 6.194866 8.268350 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613730 10.943439 13.032029 0.000000 10 C 3.210534 2.970092 4.411958 10.367603 0.000000 11 C 2.487357 4.469378 5.834281 10.043995 1.555731 12 C 3.582971 2.427032 3.601478 10.444188 1.547703 13 C 4.646528 3.294974 4.151354 11.792916 1.531801 14 C 2.991078 5.401551 6.896677 10.058758 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512699 4.080706 4.239727 12.905510 2.561904 17 C 5.450259 3.624129 4.530740 12.157975 2.550868 18 C 1.380455 6.093211 7.844576 6.862831 4.402640 19 C 6.838512 4.971875 4.700305 14.196612 3.854796 20 C 6.787456 4.592782 4.965765 13.509284 3.841990 21 C 6.094245 2.198818 1.322156 12.499082 3.526261 22 C 2.315410 6.489818 7.940675 7.763171 4.758776 23 C 7.360755 5.160412 5.024583 14.443867 4.321109 24 C 2.459833 6.866170 8.780023 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094643 4.072617 26 C 3.739112 8.065438 9.891687 4.831458 6.812341 27 C 2.840017 6.684707 8.780537 4.833188 5.581434 28 C 4.876914 8.955003 10.870058 3.508823 7.916760 29 C 4.224296 7.729944 9.866284 3.509617 6.881848 30 C 5.069790 8.804320 10.857810 2.596056 7.946013 31 C 6.473931 9.962486 12.041604 1.157893 9.275808 32 H 3.328404 4.935028 5.914113 10.940015 2.141108 33 H 3.024458 2.720022 4.205413 9.469917 2.158786 34 H 3.985761 3.302160 3.914782 11.049473 2.200495 35 H 2.746880 5.333689 7.092916 9.263829 2.808511 36 H 4.030403 5.489105 6.788552 11.018655 2.767406 37 H 3.216360 6.408293 7.849505 10.085582 3.494129 38 H 3.794351 2.055952 4.154713 9.728656 1.936569 39 H 5.212320 3.583044 4.914525 11.444221 2.723089 40 H 7.581287 5.774292 5.179893 15.046590 4.715562 41 H 7.524456 5.209103 5.612655 13.910407 4.717616 42 H 6.392542 3.226186 2.154345 13.054602 3.916120 43 H 3.358067 7.319924 8.667180 7.726612 5.769270 44 H 7.262473 2.101851 2.150449 12.344372 4.910920 45 H 4.091879 8.459810 10.127858 5.636047 7.099033 46 H 2.466211 5.917250 8.075792 5.653354 4.795741 47 H 5.842178 9.913325 11.766064 3.487301 8.898974 48 H 4.859716 7.875840 10.075605 3.488178 7.215197 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670445 4.415782 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797902 2.528389 3.431246 6.004038 5.390098 22 C 3.914207 4.499514 6.159345 4.777175 2.434894 23 C 5.056114 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560561 7.016720 5.310072 3.584610 25 C 5.598199 3.473046 4.010942 6.515236 6.178486 26 C 6.158517 6.707902 8.314628 6.567105 4.720256 27 C 5.221236 5.807891 7.019525 5.360307 4.125125 28 C 7.352758 7.845335 9.418983 7.640347 5.970891 29 C 6.584396 7.088698 8.293269 6.626813 5.510810 30 C 7.534779 8.010561 9.409039 7.665448 6.300202 31 C 8.918642 9.347912 10.717410 8.977304 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898237 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941328 2.861446 3.751006 6.231364 5.523395 43 H 4.949239 5.357360 7.155716 5.826230 3.494563 44 H 6.457932 4.456085 4.798406 7.242263 7.037082 45 H 6.334320 6.881278 8.582129 6.861723 4.839723 46 H 4.574563 5.196126 6.166629 4.617117 3.723198 47 H 8.290887 8.755097 10.407619 8.609672 6.866759 48 H 7.055572 7.524350 8.543928 6.967019 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398749 4.189249 6.859918 4.127155 4.809243 22 C 6.646952 7.245642 1.368274 8.002132 8.518937 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745194 1.475051 9.254289 9.116458 25 C 4.531116 4.159353 7.377925 5.128849 4.792031 26 C 9.121719 9.106152 2.508298 10.483587 10.473149 27 C 8.092833 7.513890 2.483595 9.390186 8.886956 28 C 10.316851 10.099792 3.779016 11.670380 11.478464 29 C 9.415908 8.685045 3.763030 10.695055 10.045669 30 C 10.448302 9.911562 4.266799 11.766141 11.284962 31 C 11.802143 11.137164 5.704946 13.104661 12.499389 32 H 2.764989 3.840236 4.315442 3.983076 4.804383 33 H 4.122717 4.471345 3.648950 5.449179 5.723127 34 H 2.942548 4.211787 4.667382 4.231141 5.211950 35 H 4.560608 3.778951 4.066314 5.578484 4.940558 36 H 3.393695 2.953435 5.334118 4.168962 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858735 4.913367 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330994 4.695782 7.083381 3.994123 5.207172 43 H 7.561853 8.280496 2.213115 8.908310 9.542035 44 H 5.405545 4.679186 8.120142 5.875548 5.195343 45 H 9.245996 9.498325 2.735568 10.610796 10.839820 46 H 7.322600 6.547551 2.671348 8.575344 7.909941 47 H 11.253722 11.133746 4.655852 12.616023 12.510987 48 H 9.754713 8.768515 4.633224 10.978463 10.094619 21 22 23 24 25 21 C 0.000000 22 C 6.828754 0.000000 23 C 4.758417 8.822300 0.000000 24 C 7.921345 2.537253 9.766831 0.000000 25 C 2.090488 7.697035 5.220361 8.152739 0.000000 26 C 9.006305 3.024567 11.070631 1.401107 9.319170 27 C 8.082653 3.766191 9.711539 1.400661 7.965180 28 C 10.080062 4.406230 12.172975 2.421725 10.190263 29 C 9.261587 4.947829 10.946254 2.421504 8.964109 30 C 10.194768 5.204320 12.116350 2.791898 10.028370 31 C 11.455865 6.618328 13.393469 4.230061 11.145631 32 H 4.771201 4.231647 4.833510 5.696985 5.925311 33 H 3.247142 3.812094 6.102912 4.677489 3.887983 34 H 2.643767 4.432749 5.190446 5.956542 4.134246 35 H 6.320113 4.865796 5.704529 4.856658 6.508986 36 H 5.987234 5.799075 4.309326 6.372101 6.460073 37 H 6.876430 4.680709 5.933328 5.332226 7.535409 38 H 3.771799 5.619507 5.062887 5.615330 3.253212 39 H 4.685585 7.216241 3.372961 7.353923 4.246641 40 H 4.577375 8.517832 2.162733 9.982242 5.825376 41 H 5.647605 9.387432 2.141042 9.782374 5.308950 42 H 1.081177 6.850736 4.882525 8.259321 3.151401 43 H 7.547580 1.079854 9.792209 2.941928 8.482239 44 H 3.134655 8.547870 5.754046 8.766373 1.080431 45 H 9.154041 2.729472 11.315848 2.161584 9.689048 46 H 7.435561 4.028622 8.799718 2.146040 7.201753 47 H 10.955932 5.071112 13.168129 3.406358 11.128304 48 H 9.588987 5.889950 11.098072 3.406360 9.065704 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149690 8.075893 7.528626 8.390661 33 H 5.780741 4.950234 6.877433 6.193670 7.054118 34 H 6.989008 6.420761 8.219757 7.741308 8.550403 35 H 6.176535 4.654220 7.115984 5.837065 6.969785 36 H 7.648300 6.342985 8.704429 7.577614 8.672889 37 H 6.462754 5.534607 7.555811 6.775020 7.691146 38 H 6.955103 5.254495 7.815457 6.342908 7.548519 39 H 8.744789 6.943552 9.630496 8.022762 9.309266 40 H 11.153288 10.224971 12.388481 11.556665 12.572584 41 H 11.163473 9.422883 12.095300 10.502747 11.794534 42 H 9.274462 8.582586 10.428169 9.816472 10.673588 43 H 2.918423 4.303603 4.249163 5.302179 5.278459 44 H 9.939346 8.434749 10.709438 9.324374 10.427436 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379082 3.333623 0.000000 34 H 9.928670 2.566055 1.782873 0.000000 35 H 8.218371 3.061711 4.259112 4.695702 0.000000 36 H 9.956972 2.504802 4.744240 4.525664 1.777798 37 H 9.003751 2.489249 4.906691 4.832543 1.774855 38 H 8.728107 4.038494 2.561579 3.504907 3.445333 39 H 10.466156 4.293026 4.513017 4.671303 3.443483 40 H 13.937591 4.519609 6.127585 4.697423 6.465880 41 H 12.944992 5.777840 6.578204 6.219787 5.491009 42 H 11.981565 4.679420 3.638699 2.536018 6.706064 43 H 6.620849 5.168319 4.627731 5.194624 5.928361 44 H 11.456297 6.865328 4.777288 5.185970 7.123364 45 H 4.587778 6.827814 5.989926 6.995776 6.632302 46 H 4.602265 5.587091 4.443238 5.918949 3.813248 47 H 2.673263 8.952475 7.774464 9.061463 8.130911 48 H 2.673062 8.064313 6.677363 8.280360 6.065712 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080954 4.623816 2.397952 0.000000 40 H 4.991604 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209563 6.993059 4.582491 5.349217 4.207071 43 H 6.843922 5.658398 6.597543 8.271193 9.357603 44 H 7.145822 8.296363 3.770859 4.608801 6.600543 45 H 7.949284 6.662376 7.477727 9.249066 11.192627 46 H 5.524828 4.943774 4.330706 5.920584 9.461799 47 H 9.685504 8.461752 8.850770 10.690535 13.297026 48 H 7.832000 7.198523 6.433432 8.000939 11.896697 41 42 43 44 45 41 H 0.000000 42 H 6.131464 0.000000 43 H 10.429484 7.500934 0.000000 44 H 5.513193 4.167609 9.336353 0.000000 45 H 11.601483 9.300154 2.270640 10.388519 0.000000 46 H 8.400353 8.002957 4.771618 7.639963 4.294485 47 H 13.148721 11.257257 4.706583 11.657840 2.462450 48 H 10.447337 10.234744 6.321875 9.311137 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2987254190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2629 2173. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003149 -0.000001868 2 9 0.000000306 -0.000002432 -0.000000514 3 9 -0.000000137 0.000001248 -0.000000137 4 8 -0.000000197 0.000001443 0.000000594 5 7 -0.000000087 -0.000001149 0.000002833 6 7 0.000000128 -0.000000203 -0.000001338 7 7 -0.000000296 0.000000168 0.000003734 8 7 -0.000000177 -0.000001220 0.000004901 9 7 -0.000000346 0.000002725 -0.000000082 10 6 -0.000000028 0.000000019 0.000000084 11 6 0.000000132 -0.000000431 -0.000001655 12 6 0.000000072 -0.000001384 0.000001318 13 6 -0.000000058 0.000000335 0.000000054 14 6 0.000000061 0.000001020 -0.000002816 15 6 0.000000245 -0.000001079 -0.000001622 16 6 0.000000144 -0.000000870 -0.000000304 17 6 -0.000000216 0.000001917 0.000000314 18 6 0.000000231 -0.000001106 -0.000001386 19 6 0.000000098 -0.000000630 -0.000000325 20 6 -0.000000254 0.000002247 0.000000219 21 6 0.000000065 -0.000001993 0.000003542 22 6 0.000000410 -0.000002738 -0.000001692 23 6 -0.000000118 0.000000957 -0.000000069 24 6 0.000000129 -0.000000313 -0.000001121 25 6 -0.000000288 0.000000127 0.000004917 26 6 0.000000146 -0.000001072 -0.000001410 27 6 -0.000000136 0.000001250 -0.000000559 28 6 0.000000069 -0.000000355 -0.000000959 29 6 -0.000000357 0.000002058 -0.000000423 30 6 -0.000000215 0.000001246 -0.000000552 31 6 0.000000085 0.000002185 -0.000000471 32 1 0.000000286 -0.000001419 -0.000002077 33 1 0.000000060 -0.000001416 0.000001552 34 1 0.000000238 -0.000002580 0.000000846 35 1 -0.000000075 0.000002004 -0.000002393 36 1 0.000000013 0.000001483 -0.000002873 37 1 0.000000181 0.000000667 -0.000004049 38 1 -0.000000283 0.000001527 0.000001762 39 1 -0.000000366 0.000002898 0.000000516 40 1 0.000000215 -0.000001619 -0.000000574 41 1 -0.000000419 0.000003460 0.000000421 42 1 0.000000160 -0.000003131 0.000003044 43 1 0.000000521 -0.000003723 -0.000001712 44 1 -0.000000488 0.000001036 0.000005856 45 1 0.000000382 -0.000002321 -0.000001837 46 1 -0.000000173 0.000001907 -0.000000392 47 1 0.000000225 -0.000000930 -0.000001347 48 1 -0.000000356 0.000003334 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000071 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= 3.05D-11 DEPred=-3.34D-12 R=-9.11D+00 Trust test=-9.11D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00080 0.00276 0.00407 0.00559 0.00573 Eigenvalues --- 0.00911 0.01031 0.01302 0.01514 0.01549 Eigenvalues --- 0.01640 0.01854 0.01962 0.02091 0.02109 Eigenvalues --- 0.02147 0.02156 0.02187 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02261 Eigenvalues --- 0.02273 0.02281 0.02302 0.02359 0.02496 Eigenvalues --- 0.02513 0.02774 0.02813 0.03032 0.04104 Eigenvalues --- 0.04891 0.05203 0.05351 0.05643 0.05652 Eigenvalues --- 0.05730 0.05844 0.06408 0.06725 0.07057 Eigenvalues --- 0.07937 0.08332 0.08398 0.09265 0.12600 Eigenvalues --- 0.14603 0.14923 0.15824 0.15964 0.15990 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16025 0.16065 0.16140 0.16299 0.17264 Eigenvalues --- 0.17824 0.20179 0.20628 0.21591 0.22036 Eigenvalues --- 0.22510 0.22775 0.23437 0.24018 0.24110 Eigenvalues --- 0.24441 0.24532 0.24911 0.25002 0.25253 Eigenvalues --- 0.25436 0.25840 0.26044 0.27024 0.27895 Eigenvalues --- 0.28408 0.29446 0.30224 0.30740 0.31741 Eigenvalues --- 0.32922 0.33522 0.33983 0.34381 0.34562 Eigenvalues --- 0.34574 0.34629 0.34849 0.35096 0.35227 Eigenvalues --- 0.35476 0.35499 0.35549 0.35618 0.35677 Eigenvalues --- 0.35731 0.35795 0.35966 0.36123 0.36332 Eigenvalues --- 0.37168 0.40043 0.40725 0.42292 0.42614 Eigenvalues --- 0.43009 0.43452 0.44605 0.46110 0.46424 Eigenvalues --- 0.46758 0.46997 0.47407 0.47559 0.47712 Eigenvalues --- 0.48236 0.49190 0.50592 0.50879 0.52516 Eigenvalues --- 0.53151 0.53332 0.54859 0.56868 0.60955 Eigenvalues --- 0.64198 0.66668 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.13553672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33891 0.66109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 0.00000 0.00000 -0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 -0.00000 0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 -0.00000 0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 -0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 -0.00000 0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62057 0.00000 -0.00000 0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 0.00000 2.04590 R36 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 -0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 -0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 A1 1.56053 -0.00000 -0.00000 0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 0.00000 2.09746 A4 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 -0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 -0.00000 2.13291 A28 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 0.00000 1.91626 A31 1.92915 0.00000 -0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 -0.00000 0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 -0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 -0.00000 0.00000 -0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 0.00000 2.06733 A52 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 -0.00000 0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 0.00000 1.92141 A58 2.11028 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 -0.00000 -0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 0.00000 0.00000 -0.00000 0.00000 2.08452 A65 2.08008 0.00000 -0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12463 A68 2.15700 -0.00000 -0.00000 0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 0.00000 2.07608 A74 2.10195 -0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 -0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A83 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 -0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D5 -2.89364 0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 -0.00000 0.00000 1.96474 D14 -2.24209 0.00000 0.00000 -0.00000 0.00000 -2.24208 D15 -0.17194 0.00000 0.00000 -0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 0.00000 -0.00000 -3.01885 D19 0.12921 -0.00000 -0.00000 0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 -0.00000 -0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 0.00000 3.13192 D26 0.01634 0.00000 -0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 -0.00000 0.00000 0.00000 -2.94397 D43 1.25876 -0.00000 -0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 -0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 -0.00000 0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 -0.00000 0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 -0.00000 0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 -0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 -0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 -0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 -0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 -0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 -0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 -0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 -0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 -0.00000 0.00000 -0.00000 1.86220 D64 -1.28075 -0.00000 -0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 -0.00000 0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 -0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 -0.00000 0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 -0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95467 -0.00000 -0.00000 0.00000 -0.00000 -2.95468 D90 0.18707 -0.00000 -0.00000 0.00000 -0.00000 0.18707 D91 0.19566 -0.00000 -0.00000 0.00000 -0.00000 0.19566 D92 -2.94578 -0.00000 -0.00000 -0.00000 -0.00000 -2.94578 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D97 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02211 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 -0.00000 0.00000 3.12371 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01113 D113 0.00118 -0.00000 -0.00000 0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 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 0.000002 0.000004 YES Predicted change in Energy=-4.247889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558260 2.612198 2 9 0 -3.552796 -0.913469 1.744698 3 9 0 -6.942274 -0.983787 -1.480274 4 8 0 -0.784727 0.299792 -1.228688 5 7 0 -2.195084 2.003858 0.780026 6 7 0 1.567061 -1.040564 0.239582 7 7 0 -1.987671 2.740473 -0.330805 8 7 0 -3.818708 3.468487 0.763965 9 7 0 8.690406 0.793396 -1.725980 10 6 0 -1.505636 -0.182740 -0.121260 11 6 0 -0.868713 -1.542327 0.286356 12 6 0 -1.380652 0.832191 1.040497 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781415 -2.492660 -0.910472 15 6 0 0.496270 -1.355251 0.897798 16 6 0 -3.934130 -0.758530 0.456870 17 6 0 -3.422976 -0.244149 -1.802618 18 6 0 2.665675 -0.935737 1.068868 19 6 0 -5.270530 -0.961038 0.160304 20 6 0 -4.755764 -0.438718 -2.154000 21 6 0 -3.296032 2.440598 1.410765 22 6 0 2.411265 -1.178432 2.391194 23 6 0 -5.654891 -0.793811 -1.161574 24 6 0 3.970061 -0.574372 0.482551 25 6 0 -2.984942 3.607711 -0.295462 26 6 0 5.154760 -0.667939 1.224732 27 6 0 4.028571 -0.127822 -0.843730 28 6 0 6.371135 -0.315023 0.662374 29 6 0 5.240754 0.226080 -1.417001 30 6 0 6.415555 0.134390 -0.662837 31 6 0 7.675687 0.499460 -1.251994 32 1 0 -1.522903 -1.974267 1.051121 33 1 0 -0.335062 1.139785 1.120126 34 1 0 -1.708664 0.407023 1.988985 35 1 0 -0.118685 -2.072796 -1.667801 36 1 0 -1.769876 -2.649086 -1.348391 37 1 0 -0.384395 -3.458555 -0.591148 38 1 0 -1.020717 1.236758 -1.346078 39 1 0 -2.697591 0.027136 -2.560606 40 1 0 -5.980163 -1.235952 0.930345 41 1 0 -5.099537 -0.319860 -3.174287 42 1 0 -3.663230 1.988305 2.321556 43 1 0 3.089882 -1.147471 3.230602 44 1 0 -3.107208 4.364425 -1.056885 45 1 0 5.132905 -1.030829 2.246604 46 1 0 3.110543 -0.060514 -1.415519 47 1 0 7.286381 -0.390532 1.238526 48 1 0 5.283774 0.573968 -2.442986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535234 4.239721 6.294938 0.000000 5 N 4.973408 3.359281 6.047379 2.987956 0.000000 6 N 2.561358 5.338021 8.681584 3.079493 4.869735 7 N 5.886411 4.484264 6.303926 2.865344 1.348914 8 N 7.041423 4.498231 5.883537 4.818333 2.186676 9 N 9.346537 12.839587 15.735292 9.501005 11.235620 10 C 3.803129 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349889 2.386590 3.818167 12 C 3.568691 2.874271 6.370533 2.405780 1.450499 13 C 4.987397 2.363994 4.129086 2.416442 2.827390 14 C 3.954203 4.150220 6.368481 2.810527 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255128 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862244 4.316600 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816037 3.380415 5.777508 4.225685 1.341887 22 C 1.715825 6.004848 10.124961 5.050056 5.825915 23 C 7.475464 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635534 11.095015 5.128402 6.689153 25 C 7.007958 4.992572 6.176253 4.080954 2.086359 26 C 4.700654 8.726523 12.399800 6.498714 7.833037 27 C 4.972035 8.049493 11.022581 4.847565 6.776026 28 C 6.075740 10.000699 13.501297 7.427010 8.875311 29 C 6.289772 9.413896 12.243118 6.028874 7.954816 30 C 6.757159 10.308358 13.429449 7.224376 8.928598 31 C 8.191116 11.707064 14.694791 8.462802 10.189427 32 H 2.790744 2.393075 6.062886 3.303600 4.043611 33 H 3.269386 3.867784 7.411267 2.534703 2.078935 34 H 3.210746 2.281272 6.431235 3.349415 2.061084 35 H 4.397999 4.978183 6.912487 2.503119 5.188680 36 H 4.820726 3.969681 5.435468 3.111386 5.134282 37 H 3.894285 4.687473 7.065465 3.833000 5.915798 38 H 5.159940 4.537377 6.325635 0.973334 2.547135 39 H 6.416828 4.489070 4.495154 2.346784 3.914047 40 H 6.947196 2.580556 2.607744 5.832022 4.984555 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671222 2.960617 5.834326 4.872483 2.128852 43 H 2.452292 6.810862 11.084371 6.082141 6.623221 44 H 7.964862 5.991960 6.594722 4.684515 3.127058 45 H 4.426999 8.700982 12.637317 6.990464 8.065953 46 H 4.901563 7.423921 10.095333 3.916358 6.101781 47 H 6.777902 10.863583 14.498222 8.467968 9.789867 48 H 7.115631 9.891114 12.362429 6.194869 8.268356 6 7 8 9 10 6 N 0.000000 7 N 5.220891 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943443 13.032032 0.000000 10 C 3.210535 2.970091 4.411959 10.367605 0.000000 11 C 2.487357 4.469377 5.834281 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444190 1.547703 13 C 4.646529 3.294973 4.151355 11.792917 1.531801 14 C 2.991078 5.401551 6.896678 10.058758 2.546190 15 C 1.295712 4.945137 6.473437 8.868188 2.533947 16 C 5.512700 4.080706 4.239729 12.905511 2.561904 17 C 5.450259 3.624128 4.530741 12.157977 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838512 4.971875 4.700307 14.196613 3.854796 20 C 6.787457 4.592781 4.965767 13.509285 3.841990 21 C 6.094246 2.198818 1.322156 12.499085 3.526262 22 C 2.315410 6.489818 7.940673 7.763171 4.758776 23 C 7.360755 5.160412 5.024585 14.443868 4.321109 24 C 2.459833 6.866172 8.780024 5.387954 5.522791 25 C 6.527899 1.322082 1.355335 12.094648 4.072617 26 C 3.739112 8.065438 9.891686 4.831458 6.812341 27 C 2.840017 6.684712 8.780541 4.833188 5.581436 28 C 4.876914 8.955004 10.870058 3.508824 7.916760 29 C 4.224296 7.729949 9.866289 3.509617 6.881849 30 C 5.069790 8.804324 10.857813 2.596056 7.946014 31 C 6.473931 9.962490 12.041608 1.157893 9.275809 32 H 3.328404 4.935028 5.914114 10.940015 2.141108 33 H 3.024459 2.720022 4.205412 9.469919 2.158786 34 H 3.985761 3.302160 3.914782 11.049475 2.200495 35 H 2.746880 5.333688 7.092917 9.263828 2.808511 36 H 4.030403 5.489104 6.788553 11.018655 2.767406 37 H 3.216360 6.408293 7.849506 10.085580 3.494129 38 H 3.794352 2.055951 4.154713 9.728659 1.936569 39 H 5.212321 3.583043 4.914526 11.444223 2.723089 40 H 7.581287 5.774292 5.179895 15.046591 4.715562 41 H 7.524456 5.209102 5.612657 13.910409 4.717616 42 H 6.392543 3.226186 2.154345 13.054604 3.916121 43 H 3.358067 7.319923 8.667178 7.726612 5.769269 44 H 7.262474 2.101851 2.150449 12.344377 4.910921 45 H 4.091880 8.459809 10.127855 5.636047 7.099033 46 H 2.466210 5.917256 8.075799 5.653354 4.795743 47 H 5.842179 9.913325 11.766062 3.487301 8.898975 48 H 4.859716 7.875847 10.075612 3.488178 7.215199 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492097 17 C 3.545891 3.662362 1.395449 3.581840 4.887462 18 C 3.670445 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797903 2.528389 3.431248 6.004039 5.390098 22 C 3.914207 4.499514 6.159345 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560562 7.016720 5.310072 3.584610 25 C 5.598199 3.473046 4.010943 6.515236 6.178486 26 C 6.158517 6.707902 8.314628 6.567106 4.720256 27 C 5.221236 5.807894 7.019526 5.360306 4.125124 28 C 7.352758 7.845335 9.418984 7.640348 5.970891 29 C 6.584396 7.088701 8.293270 6.626812 5.510810 30 C 7.534779 8.010563 9.409040 7.665447 6.300202 31 C 8.918642 9.347914 10.717411 8.977304 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898237 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762390 3.748965 39 H 3.730041 3.917956 2.132777 3.569881 4.906353 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751008 6.231365 5.523395 43 H 4.949239 5.357359 7.155715 5.826230 3.494563 44 H 6.457932 4.456085 4.798406 7.242263 7.037083 45 H 6.334321 6.881277 8.582128 6.861724 4.839723 46 H 4.574563 5.196131 6.166631 4.617114 3.723198 47 H 8.290887 8.755097 10.407619 8.609672 6.866759 48 H 7.055572 7.524354 8.543930 6.967017 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398751 4.189250 6.859918 4.127157 4.809245 22 C 6.646952 7.245642 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254289 9.116459 25 C 4.531117 4.159353 7.377925 5.128850 4.792031 26 C 9.121718 9.106152 2.508298 10.483587 10.473150 27 C 8.092834 7.513891 2.483595 9.390187 8.886957 28 C 10.316851 10.099793 3.779016 11.670380 11.478464 29 C 9.415909 8.685046 3.763030 10.695056 10.045670 30 C 10.448302 9.911563 4.266799 11.766142 11.284963 31 C 11.802144 11.137166 5.704946 13.104662 12.499390 32 H 2.764989 3.840236 4.315442 3.983075 4.804383 33 H 4.122717 4.471344 3.648950 5.449179 5.723127 34 H 2.942548 4.211787 4.667382 4.231141 5.211950 35 H 4.560608 3.778951 4.066315 5.578484 4.940558 36 H 3.393695 2.953436 5.334118 4.168962 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538122 38 H 3.964816 2.858734 4.913368 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330997 4.695783 7.083381 3.994126 5.207175 43 H 7.561852 8.280496 2.213115 8.908309 9.542035 44 H 5.405546 4.679186 8.120143 5.875548 5.195343 45 H 9.245995 9.498325 2.735568 10.610795 10.839820 46 H 7.322601 6.547553 2.671348 8.575345 7.909942 47 H 11.253722 11.133746 4.655852 12.616023 12.510987 48 H 9.754715 8.768517 4.633224 10.978465 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758419 8.822300 0.000000 24 C 7.921346 2.537253 9.766832 0.000000 25 C 2.090488 7.697034 5.220362 8.152741 0.000000 26 C 9.006303 3.024567 11.070631 1.401107 9.319170 27 C 8.082657 3.766191 9.711540 1.400661 7.965185 28 C 10.080062 4.406230 12.172975 2.421725 10.190263 29 C 9.261590 4.947829 10.946255 2.421504 8.964115 30 C 10.194770 5.204320 12.116351 2.791898 10.028373 31 C 11.455868 6.618328 13.393470 4.230062 11.145635 32 H 4.771201 4.231647 4.833510 5.696984 5.925311 33 H 3.247141 3.812093 6.102912 4.677491 3.887983 34 H 2.643767 4.432748 5.190446 5.956542 4.134245 35 H 6.320114 4.865796 5.704529 4.856658 6.508987 36 H 5.987235 5.799075 4.309326 6.372101 6.460074 37 H 6.876430 4.680709 5.933328 5.332225 7.535409 38 H 3.771799 5.619506 5.062887 5.615331 3.253212 39 H 4.685586 7.216241 3.372961 7.353924 4.246642 40 H 4.577377 8.517831 2.162733 9.982242 5.825377 41 H 5.647607 9.387432 2.141042 9.782374 5.308951 42 H 1.081177 6.850735 4.882527 8.259321 3.151401 43 H 7.547579 1.079854 9.792208 2.941928 8.482239 44 H 3.134655 8.547869 5.754047 8.766374 1.080431 45 H 9.154038 2.729472 11.315848 2.161584 9.689045 46 H 7.435567 4.028622 8.799719 2.146040 7.201760 47 H 10.955930 5.071112 13.168129 3.406358 11.128303 48 H 9.588992 5.889950 11.098073 3.406361 9.065711 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149690 8.075893 7.528626 8.390661 33 H 5.780740 4.950238 6.877433 6.193674 7.054120 34 H 6.989007 6.420763 8.219757 7.741311 8.550405 35 H 6.176535 4.654218 7.115985 5.837064 6.969785 36 H 7.648300 6.342984 8.704429 7.577613 8.672889 37 H 6.462754 5.534604 7.555811 6.775018 7.691144 38 H 6.955103 5.254498 7.815458 6.342911 7.548522 39 H 8.744789 6.943554 9.630497 8.022763 9.309267 40 H 11.153287 10.224972 12.388481 11.556666 12.572584 41 H 11.163474 9.422884 12.095301 10.502748 11.794535 42 H 9.274460 8.582589 10.428168 9.816475 10.673589 43 H 2.918422 4.303603 4.249163 5.302179 5.278459 44 H 9.939346 8.434754 10.709439 9.324380 10.427439 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395235 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379085 3.333623 0.000000 34 H 9.928672 2.566055 1.782873 0.000000 35 H 8.218371 3.061711 4.259112 4.695702 0.000000 36 H 9.956972 2.504802 4.744240 4.525664 1.777798 37 H 9.003750 2.489249 4.906691 4.832543 1.774855 38 H 8.728110 4.038494 2.561580 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671303 3.443483 40 H 13.937592 4.519608 6.127585 4.697423 6.465879 41 H 12.944993 5.777840 6.578204 6.219787 5.491009 42 H 11.981567 4.679421 3.638698 2.536018 6.706065 43 H 6.620850 5.168318 4.627730 5.194623 5.928362 44 H 11.456302 6.865328 4.777288 5.185970 7.123364 45 H 4.587778 6.827814 5.989924 6.995774 6.632304 46 H 4.602265 5.587091 4.443243 5.918952 3.813245 47 H 2.673263 8.952476 7.774463 9.061463 8.130913 48 H 2.673062 8.064312 6.677367 8.280364 6.065709 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991603 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225479 4.733094 2.503269 4.296828 42 H 6.209565 6.993060 4.582492 5.349219 4.207074 43 H 6.843922 5.658399 6.597543 8.271193 9.357602 44 H 7.145822 8.296363 3.770859 4.608801 6.600543 45 H 7.949286 6.662379 7.477726 9.249067 11.192627 46 H 5.524826 4.943770 4.330711 5.920586 9.461800 47 H 9.685505 8.461753 8.850770 10.690535 13.297025 48 H 7.831998 7.198519 6.433437 8.000941 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131467 0.000000 43 H 10.429483 7.500932 0.000000 44 H 5.513193 4.167609 9.336352 0.000000 45 H 11.601483 9.300150 2.270639 10.388517 0.000000 46 H 8.400354 8.002962 4.771618 7.639970 4.294485 47 H 13.148722 11.257255 4.706583 11.657839 2.462450 48 H 10.447338 10.234749 6.321876 9.311146 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986376596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3437 3141. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 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 0.000000479 -0.000003156 -0.000001905 2 9 0.000000302 -0.000002420 -0.000000505 3 9 -0.000000126 0.000001253 -0.000000133 4 8 -0.000000197 0.000001411 0.000000588 5 7 -0.000000057 -0.000001161 0.000002875 6 7 0.000000087 -0.000000187 -0.000001372 7 7 -0.000000242 0.000000238 0.000003716 8 7 -0.000000153 -0.000001255 0.000004864 9 7 -0.000000289 0.000002756 -0.000000116 10 6 -0.000000003 0.000000008 0.000000093 11 6 0.000000148 -0.000000426 -0.000001642 12 6 0.000000086 -0.000001403 0.000001322 13 6 -0.000000037 0.000000349 0.000000039 14 6 0.000000063 0.000001025 -0.000002817 15 6 0.000000219 -0.000001077 -0.000001595 16 6 0.000000109 -0.000000880 -0.000000272 17 6 -0.000000232 0.000001909 0.000000284 18 6 0.000000216 -0.000001119 -0.000001372 19 6 0.000000094 -0.000000617 -0.000000331 20 6 -0.000000268 0.000002235 0.000000230 21 6 -0.000000010 -0.000001971 0.000003526 22 6 0.000000402 -0.000002765 -0.000001643 23 6 -0.000000108 0.000000962 -0.000000081 24 6 0.000000112 -0.000000309 -0.000001131 25 6 -0.000000347 0.000000115 0.000004937 26 6 0.000000259 -0.000001112 -0.000001399 27 6 -0.000000093 0.000001326 -0.000000632 28 6 0.000000115 -0.000000302 -0.000001235 29 6 -0.000000112 0.000002097 -0.000000275 30 6 -0.000000061 0.000001295 -0.000000630 31 6 -0.000000376 0.000002041 -0.000000247 32 1 0.000000290 -0.000001419 -0.000002081 33 1 0.000000063 -0.000001413 0.000001551 34 1 0.000000234 -0.000002576 0.000000846 35 1 -0.000000074 0.000002002 -0.000002395 36 1 0.000000013 0.000001485 -0.000002873 37 1 0.000000179 0.000000670 -0.000004048 38 1 -0.000000286 0.000001541 0.000001762 39 1 -0.000000357 0.000002891 0.000000515 40 1 0.000000217 -0.000001612 -0.000000573 41 1 -0.000000414 0.000003456 0.000000425 42 1 0.000000161 -0.000003137 0.000003040 43 1 0.000000531 -0.000003724 -0.000001708 44 1 -0.000000480 0.000001025 0.000005862 45 1 0.000000373 -0.000002361 -0.000001830 46 1 -0.000000205 0.000001931 -0.000000385 47 1 0.000000173 -0.000000966 -0.000001357 48 1 -0.000000395 0.000003345 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000018 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= 1.05D-11 DEPred=-4.25D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00153 0.00264 0.00362 0.00517 0.00571 Eigenvalues --- 0.00916 0.01034 0.01273 0.01514 0.01528 Eigenvalues --- 0.01641 0.01855 0.01958 0.02091 0.02109 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02262 Eigenvalues --- 0.02273 0.02281 0.02299 0.02360 0.02494 Eigenvalues --- 0.02512 0.02774 0.02808 0.02905 0.04099 Eigenvalues --- 0.04889 0.05182 0.05346 0.05633 0.05642 Eigenvalues --- 0.05720 0.05789 0.06293 0.06695 0.07040 Eigenvalues --- 0.07912 0.08309 0.08386 0.09265 0.12605 Eigenvalues --- 0.14519 0.14690 0.15816 0.15966 0.15981 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16011 Eigenvalues --- 0.16025 0.16065 0.16139 0.16287 0.17250 Eigenvalues --- 0.17751 0.19716 0.20443 0.21711 0.22044 Eigenvalues --- 0.22518 0.22765 0.23432 0.23991 0.24096 Eigenvalues --- 0.24396 0.24460 0.24901 0.24999 0.25186 Eigenvalues --- 0.25431 0.25839 0.26037 0.26961 0.27908 Eigenvalues --- 0.28265 0.29441 0.30233 0.30739 0.31728 Eigenvalues --- 0.32885 0.33215 0.34004 0.34374 0.34549 Eigenvalues --- 0.34570 0.34615 0.34817 0.35090 0.35187 Eigenvalues --- 0.35476 0.35496 0.35534 0.35613 0.35671 Eigenvalues --- 0.35729 0.35802 0.35958 0.36121 0.36301 Eigenvalues --- 0.37112 0.39806 0.40656 0.42211 0.42615 Eigenvalues --- 0.43001 0.43478 0.44562 0.46107 0.46340 Eigenvalues --- 0.46756 0.47004 0.47400 0.47553 0.47707 Eigenvalues --- 0.48216 0.48877 0.50549 0.50729 0.52496 Eigenvalues --- 0.53117 0.53330 0.54815 0.56875 0.60834 Eigenvalues --- 0.64004 0.66570 1.29659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.39074551D-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= 1.52968917D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 -0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 -0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 0.00000 -0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 -0.00000 -2.24209 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17194 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 -0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 0.00000 0.00000 -1.95412 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05964 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 0.00000 0.00000 1.86220 D64 -1.28075 -0.00000 0.00000 0.00000 0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 0.00000 0.00000 -2.25825 D66 0.88199 0.00000 0.00000 0.00000 0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 0.00000 0.00000 -0.17274 D68 2.96750 0.00000 0.00000 0.00000 0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95468 -0.00000 0.00000 -0.00003 -0.00003 -2.95471 D90 0.18707 -0.00000 0.00000 -0.00003 -0.00003 0.18704 D91 0.19566 -0.00000 0.00000 -0.00003 -0.00003 0.19563 D92 -2.94578 -0.00000 0.00000 -0.00003 -0.00003 -2.94581 D93 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 -0.00000 -0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01113 0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.092885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752669 -1.558270 2.612195 2 9 0 -3.552798 -0.913471 1.744696 3 9 0 -6.942273 -0.983779 -1.480278 4 8 0 -0.784727 0.299794 -1.228686 5 7 0 -2.195083 2.003856 0.780033 6 7 0 1.567060 -1.040564 0.239581 7 7 0 -1.987669 2.740475 -0.330796 8 7 0 -3.818707 3.468485 0.763975 9 7 0 8.690404 0.793397 -1.725982 10 6 0 -1.505635 -0.182740 -0.121260 11 6 0 -0.868713 -1.542328 0.286353 12 6 0 -1.380651 0.832188 1.040500 13 6 0 -2.976781 -0.398527 -0.489472 14 6 0 -0.781415 -2.492658 -0.910477 15 6 0 0.496270 -1.355254 0.897795 16 6 0 -3.934130 -0.758529 0.456868 17 6 0 -3.422975 -0.244144 -1.802619 18 6 0 2.665674 -0.935740 1.068867 19 6 0 -5.270530 -0.961035 0.160301 20 6 0 -4.755763 -0.438712 -2.154002 21 6 0 -3.296031 2.440594 1.410773 22 6 0 2.411265 -1.178441 2.391192 23 6 0 -5.654891 -0.793806 -1.161577 24 6 0 3.970060 -0.574373 0.482550 25 6 0 -2.984941 3.607712 -0.295451 26 6 0 5.154757 -0.667909 1.224741 27 6 0 4.028574 -0.127853 -0.843741 28 6 0 6.371130 -0.314993 0.662382 29 6 0 5.240757 0.226050 -1.417012 30 6 0 6.415554 0.134390 -0.662839 31 6 0 7.675685 0.499461 -1.251996 32 1 0 -1.522904 -1.974269 1.051117 33 1 0 -0.335061 1.139781 1.120130 34 1 0 -1.708663 0.407018 1.988987 35 1 0 -0.118685 -2.072793 -1.667805 36 1 0 -1.769877 -2.649082 -1.348397 37 1 0 -0.384396 -3.458554 -0.591155 38 1 0 -1.020717 1.236761 -1.346074 39 1 0 -2.697589 0.027142 -2.560605 40 1 0 -5.980164 -1.235949 0.930341 41 1 0 -5.099535 -0.319851 -3.174289 42 1 0 -3.663230 1.988298 2.321561 43 1 0 3.089882 -1.147486 3.230600 44 1 0 -3.107207 4.364429 -1.056871 45 1 0 5.132899 -1.030773 2.246622 46 1 0 3.110549 -0.060568 -1.415537 47 1 0 7.286373 -0.390477 1.238543 48 1 0 5.283779 0.573914 -2.443005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439072 0.000000 3 F 8.734444 4.679096 0.000000 4 O 4.535235 4.239721 6.294938 0.000000 5 N 4.973409 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338021 8.681584 3.079492 4.869733 7 N 5.886413 4.484263 6.303925 2.865344 1.348914 8 N 7.041425 4.498228 5.883536 4.818333 2.186676 9 N 9.346537 12.839587 15.735289 9.501002 11.235619 10 C 3.803130 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568693 2.874271 6.370533 2.405780 1.450499 13 C 4.987398 2.363994 4.129085 2.416442 2.827390 14 C 3.954202 4.150221 6.368482 2.810527 5.007486 15 C 1.745315 4.160212 7.818257 2.983632 4.305910 16 C 5.220259 1.352006 3.584996 3.725572 3.280166 17 C 6.217194 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325571 5.687847 19 C 6.530498 2.337343 2.342379 4.862243 4.316598 20 C 7.369726 4.107598 2.351984 4.143758 4.596931 21 C 5.816039 3.380412 5.777507 4.225685 1.341887 22 C 1.715825 6.004849 10.124962 5.050056 5.825915 23 C 7.475465 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635535 11.095014 5.128401 6.689152 25 C 7.007960 4.992570 6.176252 4.080955 2.086359 26 C 4.700654 8.726520 12.399800 6.498709 7.833022 27 C 4.972036 8.049497 11.022581 4.847570 6.776041 28 C 6.075740 10.000697 13.501296 7.427004 8.875298 29 C 6.289773 9.413900 12.243117 6.028877 7.954829 30 C 6.757160 10.308359 13.429447 7.224374 8.928597 31 C 8.191116 11.707065 14.694789 8.462800 10.189426 32 H 2.790744 2.393076 6.062887 3.303600 4.043611 33 H 3.269388 3.867784 7.411267 2.534702 2.078935 34 H 3.210748 2.281272 6.431236 3.349415 2.061084 35 H 4.397998 4.978184 6.912487 2.503120 5.188680 36 H 4.820726 3.969682 5.435468 3.111387 5.134282 37 H 3.894284 4.687474 7.065465 3.833000 5.915798 38 H 5.159941 4.537377 6.325634 0.973334 2.547135 39 H 6.416827 4.489070 4.495154 2.346783 3.914048 40 H 6.947198 2.580557 2.607744 5.832022 4.984553 41 H 8.322582 5.190490 2.589624 4.773563 5.428823 42 H 5.671224 2.960613 5.834325 4.872483 2.128852 43 H 2.452292 6.810864 11.084372 6.082141 6.623223 44 H 7.964864 5.991957 6.594720 4.684516 3.127058 45 H 4.426999 8.700978 12.637317 6.990456 8.065927 46 H 4.901565 7.423928 10.095333 3.916369 6.101812 47 H 6.777902 10.863579 14.498220 8.467960 9.789845 48 H 7.115632 9.891120 12.362427 6.194875 8.268379 6 7 8 9 10 6 N 0.000000 7 N 5.220890 0.000000 8 N 7.043650 2.254157 0.000000 9 N 7.613729 10.943441 13.032031 0.000000 10 C 3.210534 2.970092 4.411959 10.367603 0.000000 11 C 2.487357 4.469377 5.834281 10.043994 1.555731 12 C 3.582971 2.427032 3.601478 10.444189 1.547703 13 C 4.646528 3.294973 4.151355 11.792915 1.531801 14 C 2.991078 5.401552 6.896677 10.058756 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080705 4.239726 12.905510 2.561904 17 C 5.450258 3.624129 4.530742 12.157973 2.550868 18 C 1.380455 6.093211 7.844575 6.862832 4.402640 19 C 6.838513 4.971874 4.700304 14.196611 3.854796 20 C 6.787456 4.592782 4.965767 13.509282 3.841990 21 C 6.094244 2.198818 1.322156 12.499084 3.526262 22 C 2.315410 6.489819 7.940674 7.763173 4.758776 23 C 7.360755 5.160411 5.024583 14.443865 4.321109 24 C 2.459833 6.866170 8.780023 5.387954 5.522790 25 C 6.527898 1.322082 1.355335 12.094646 4.072617 26 C 3.739114 8.065421 9.891669 4.831458 6.812336 27 C 2.840014 6.684729 8.780559 4.833188 5.581440 28 C 4.876915 8.954989 10.870042 3.508823 7.916756 29 C 4.224294 7.729964 9.866305 3.509617 6.881852 30 C 5.069790 8.804322 10.857812 2.596056 7.946013 31 C 6.473930 9.962488 12.041607 1.157893 9.275808 32 H 3.328404 4.935028 5.914113 10.940014 2.141108 33 H 3.024457 2.720022 4.205412 9.469919 2.158786 34 H 3.985760 3.302160 3.914782 11.049474 2.200495 35 H 2.746880 5.333689 7.092917 9.263826 2.808511 36 H 4.030404 5.489105 6.788553 11.018653 2.767406 37 H 3.216361 6.408294 7.849505 10.085579 3.494129 38 H 3.794352 2.055952 4.154714 9.728657 1.936569 39 H 5.212320 3.583045 4.914528 11.444218 2.723088 40 H 7.581288 5.774290 5.179891 15.046590 4.715562 41 H 7.524455 5.209103 5.612658 13.910404 4.717616 42 H 6.392542 3.226186 2.154345 13.054604 3.916120 43 H 3.358067 7.319925 8.667181 7.726615 5.769270 44 H 7.262473 2.101851 2.150449 12.344375 4.910920 45 H 4.091884 8.459781 10.127824 5.636047 7.099026 46 H 2.466205 5.917292 8.075833 5.653354 4.795752 47 H 5.842181 9.913301 11.766036 3.487301 8.898968 48 H 4.859712 7.875873 10.075640 3.488178 7.215204 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168628 3.064516 1.393441 3.849214 4.492098 17 C 3.545890 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415781 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827116 20 C 4.720430 4.817822 2.436606 4.643327 6.143074 21 C 4.797902 2.528389 3.431247 6.004038 5.390098 22 C 3.914207 4.499514 6.159345 4.777175 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560561 7.016720 5.310072 3.584610 25 C 5.598199 3.473045 4.010942 6.515236 6.178486 26 C 6.158520 6.707890 8.314625 6.567115 4.720258 27 C 5.221233 5.807905 7.019528 5.360295 4.125123 28 C 7.352760 7.845325 9.418980 7.640355 5.970892 29 C 6.584393 7.088711 8.293271 6.626802 5.510809 30 C 7.534779 8.010562 9.409039 7.665447 6.300202 31 C 8.918641 9.347913 10.717409 8.977303 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569879 4.906352 40 H 5.160961 5.044288 3.425997 5.656405 6.477614 41 H 5.600924 5.737747 3.423524 5.337798 6.997639 42 H 4.941328 2.861446 3.751007 6.231364 5.523395 43 H 4.949239 5.357360 7.155716 5.826229 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334327 6.881257 8.582124 6.861742 4.839727 46 H 4.574557 5.196154 6.166636 4.617092 3.723194 47 H 8.290890 8.755081 10.407614 8.609684 6.866761 48 H 7.055568 7.524371 8.543933 6.967000 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398749 4.189251 6.859917 4.127155 4.809245 22 C 6.646953 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745193 1.475051 9.254289 9.116458 25 C 4.531115 4.159354 7.377925 5.128848 4.792032 26 C 9.121716 9.106149 2.508298 10.483585 10.473148 27 C 8.092837 7.513891 2.483595 9.390188 8.886956 28 C 10.316849 10.099790 3.779016 11.670378 11.478461 29 C 9.415911 8.685046 3.763030 10.695057 10.045669 30 C 10.448302 9.911560 4.266799 11.766141 11.284960 31 C 11.802143 11.137162 5.704946 13.104660 12.499387 32 H 2.764990 3.840235 4.315443 3.983077 4.804383 33 H 4.122717 4.471345 3.648949 5.449179 5.723127 34 H 2.942549 4.211787 4.667381 4.231142 5.211951 35 H 4.560609 3.778950 4.066315 5.578484 4.940557 36 H 3.393696 2.953435 5.334119 4.168962 3.801349 37 H 4.581387 4.586179 4.292225 5.538645 5.538121 38 H 3.964815 2.858734 4.913368 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330994 4.695784 7.083380 3.994124 5.207175 43 H 7.561853 8.280496 2.213115 8.908310 9.542035 44 H 5.405544 4.679187 8.120142 5.875546 5.195343 45 H 9.245992 9.498322 2.735569 10.610794 10.839818 46 H 7.322606 6.547555 2.671348 8.575348 7.909942 47 H 11.253718 11.133742 4.655852 12.616020 12.510984 48 H 9.754718 8.768516 4.633225 10.978466 10.094619 21 22 23 24 25 21 C 0.000000 22 C 6.828753 0.000000 23 C 4.758418 8.822301 0.000000 24 C 7.921345 2.537253 9.766831 0.000000 25 C 2.090488 7.697035 5.220360 8.152740 0.000000 26 C 9.006287 3.024565 11.070629 1.401107 9.319152 27 C 8.082673 3.766194 9.711540 1.400661 7.965203 28 C 10.080048 4.406229 12.172973 2.421726 10.190247 29 C 9.261605 4.947831 10.946254 2.421504 8.964131 30 C 10.194770 5.204321 12.116349 2.791899 10.028372 31 C 11.455867 6.618330 13.393467 4.230062 11.145634 32 H 4.771200 4.231647 4.833510 5.696985 5.925311 33 H 3.247142 3.812094 6.102912 4.677489 3.887983 34 H 2.643767 4.432748 5.190447 5.956541 4.134245 35 H 6.320113 4.865796 5.704529 4.856658 6.508987 36 H 5.987234 5.799075 4.309326 6.372101 6.460074 37 H 6.876430 4.680709 5.933328 5.332226 7.535409 38 H 3.771799 5.619507 5.062885 5.615330 3.253212 39 H 4.685587 7.216240 3.372961 7.353922 4.246644 40 H 4.577375 8.517833 2.162733 9.982243 5.825374 41 H 5.647608 9.387432 2.141042 9.782373 5.308952 42 H 1.081177 6.850736 4.882526 8.259320 3.151401 43 H 7.547581 1.079854 9.792209 2.941930 8.482241 44 H 3.134655 8.547870 5.754045 8.766373 1.080431 45 H 9.154010 2.729468 11.315847 2.161584 9.689015 46 H 7.435598 4.028625 8.799720 2.146040 7.201797 47 H 10.955907 5.071111 13.168127 3.406358 11.128277 48 H 9.589017 5.889953 11.098073 3.406361 9.065741 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806458 6.149687 8.075896 7.528623 8.390661 33 H 5.780726 4.950253 6.877420 6.193686 7.054119 34 H 6.988996 6.420773 8.219747 7.741319 8.550404 35 H 6.176544 4.654206 7.115991 5.837053 6.969784 36 H 7.648309 6.342974 8.704436 7.577603 8.672888 37 H 6.462769 5.534589 7.555823 6.775004 7.691144 38 H 6.955094 5.254508 7.815449 6.342919 7.548520 39 H 8.744786 6.943553 9.630492 8.022762 9.309264 40 H 11.153286 10.224974 12.388480 11.556668 12.572584 41 H 11.163472 9.422882 12.095298 10.502746 11.794532 42 H 9.274446 8.582604 10.428155 9.816488 10.673589 43 H 2.918419 4.303609 4.249162 5.302184 5.278462 44 H 9.939327 8.434773 10.709421 9.324397 10.427438 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393923 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379084 3.333623 0.000000 34 H 9.928671 2.566054 1.782873 0.000000 35 H 8.218369 3.061711 4.259112 4.695702 0.000000 36 H 9.956970 2.504803 4.744240 4.525663 1.777798 37 H 9.003749 2.489249 4.906691 4.832542 1.774855 38 H 8.728108 4.038494 2.561580 3.504908 3.445334 39 H 10.466153 4.293025 4.513017 4.671303 3.443482 40 H 13.937592 4.519610 6.127585 4.697424 6.465880 41 H 12.944989 5.777840 6.578204 6.219788 5.491008 42 H 11.981567 4.679419 3.638698 2.536018 6.706065 43 H 6.620852 5.168318 4.627733 5.194624 5.928361 44 H 11.456300 6.865327 4.777288 5.185970 7.123365 45 H 4.587778 6.827821 5.989898 6.995755 6.632321 46 H 4.602265 5.587085 4.443274 5.918972 3.813219 47 H 2.673263 8.952479 7.774444 9.061448 8.130924 48 H 2.673062 8.064308 6.677388 8.280378 6.065691 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080953 4.623815 2.397951 0.000000 40 H 4.991604 6.210277 5.991033 4.955543 0.000000 41 H 4.454865 6.225477 4.733093 2.503269 4.296828 42 H 6.209564 6.993059 4.582492 5.349220 4.207071 43 H 6.843922 5.658397 6.597545 8.271193 9.357604 44 H 7.145822 8.296363 3.770859 4.608803 6.600540 45 H 7.949302 6.662406 7.477712 9.249063 11.192626 46 H 5.524805 4.943739 4.330733 5.920587 9.461804 47 H 9.685516 8.461772 8.850757 10.690530 13.297023 48 H 7.831982 7.198497 6.433451 8.000940 11.896701 41 42 43 44 45 41 H 0.000000 42 H 6.131467 0.000000 43 H 10.429484 7.500934 0.000000 44 H 5.513194 4.167609 9.336355 0.000000 45 H 11.601483 9.300124 2.270628 10.388485 0.000000 46 H 8.400353 8.002990 4.771625 7.640009 4.294486 47 H 13.148718 11.257234 4.706580 11.657811 2.462449 48 H 10.447335 10.234772 6.321882 9.311177 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986538913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1311 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003146 -0.000001862 2 9 0.000000323 -0.000002414 -0.000000506 3 9 -0.000000118 0.000001252 -0.000000131 4 8 -0.000000192 0.000001415 0.000000577 5 7 0.000000004 -0.000001175 0.000002860 6 7 0.000000198 -0.000000201 -0.000001314 7 7 -0.000000317 0.000000275 0.000003691 8 7 -0.000000146 -0.000001259 0.000004822 9 7 -0.000000264 0.000002749 -0.000000118 10 6 0.000000047 0.000000005 0.000000109 11 6 0.000000176 -0.000000450 -0.000001644 12 6 0.000000070 -0.000001426 0.000001311 13 6 -0.000000020 0.000000341 0.000000095 14 6 0.000000055 0.000001032 -0.000002798 15 6 0.000000171 -0.000001082 -0.000001616 16 6 0.000000102 -0.000000898 -0.000000239 17 6 -0.000000294 0.000001926 0.000000200 18 6 0.000000317 -0.000001109 -0.000001416 19 6 0.000000043 -0.000000619 -0.000000397 20 6 -0.000000276 0.000002238 0.000000246 21 6 -0.000000042 -0.000001953 0.000003582 22 6 0.000000423 -0.000002707 -0.000001752 23 6 -0.000000081 0.000000956 -0.000000053 24 6 0.000000065 -0.000000306 -0.000001139 25 6 -0.000000281 0.000000119 0.000004917 26 6 0.000000070 -0.000001129 -0.000001448 27 6 -0.000000128 0.000001285 -0.000000459 28 6 0.000000122 -0.000000376 -0.000001044 29 6 -0.000000374 0.000002110 -0.000000382 30 6 -0.000000102 0.000001262 -0.000000572 31 6 -0.000000117 0.000002134 -0.000000383 32 1 0.000000274 -0.000001421 -0.000002083 33 1 0.000000048 -0.000001408 0.000001542 34 1 0.000000227 -0.000002590 0.000000863 35 1 -0.000000068 0.000002007 -0.000002403 36 1 0.000000004 0.000001484 -0.000002875 37 1 0.000000182 0.000000668 -0.000004050 38 1 -0.000000274 0.000001554 0.000001770 39 1 -0.000000353 0.000002892 0.000000520 40 1 0.000000232 -0.000001615 -0.000000567 41 1 -0.000000405 0.000003456 0.000000436 42 1 0.000000156 -0.000003149 0.000003069 43 1 0.000000531 -0.000003715 -0.000001707 44 1 -0.000000490 0.000001024 0.000005868 45 1 0.000000394 -0.000002382 -0.000001853 46 1 -0.000000169 0.000001951 -0.000000384 47 1 0.000000225 -0.000000978 -0.000001357 48 1 -0.000000366 0.000003374 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005868 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000026 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 DE= -1.96D-11 DEPred=-3.09D-12 R= 6.32D+00 Trust test= 6.32D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00182 0.00259 0.00361 0.00518 0.00572 Eigenvalues --- 0.00920 0.01032 0.01275 0.01512 0.01522 Eigenvalues --- 0.01635 0.01855 0.01960 0.02091 0.02109 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02221 0.02238 0.02260 Eigenvalues --- 0.02273 0.02280 0.02298 0.02359 0.02491 Eigenvalues --- 0.02512 0.02775 0.02810 0.02932 0.04102 Eigenvalues --- 0.04889 0.05202 0.05346 0.05641 0.05643 Eigenvalues --- 0.05726 0.05800 0.06299 0.06665 0.07048 Eigenvalues --- 0.07914 0.08311 0.08397 0.09263 0.12600 Eigenvalues --- 0.14539 0.14840 0.15804 0.15960 0.15984 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16011 Eigenvalues --- 0.16025 0.16066 0.16136 0.16295 0.17249 Eigenvalues --- 0.17735 0.20002 0.20445 0.21642 0.22040 Eigenvalues --- 0.22508 0.22758 0.23433 0.24006 0.24103 Eigenvalues --- 0.24384 0.24456 0.24904 0.24999 0.25218 Eigenvalues --- 0.25448 0.25828 0.26048 0.26965 0.27892 Eigenvalues --- 0.28319 0.29435 0.30207 0.30717 0.31748 Eigenvalues --- 0.32899 0.33311 0.33990 0.34371 0.34546 Eigenvalues --- 0.34570 0.34611 0.34749 0.35082 0.35216 Eigenvalues --- 0.35476 0.35492 0.35538 0.35617 0.35670 Eigenvalues --- 0.35721 0.35800 0.35956 0.36116 0.36312 Eigenvalues --- 0.37165 0.39846 0.40663 0.42281 0.42603 Eigenvalues --- 0.43013 0.43471 0.44558 0.46115 0.46388 Eigenvalues --- 0.46762 0.46960 0.47396 0.47555 0.47710 Eigenvalues --- 0.48247 0.49067 0.50590 0.50760 0.52471 Eigenvalues --- 0.53113 0.53328 0.54832 0.56868 0.60864 Eigenvalues --- 0.64083 0.66541 1.29592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.75038825D-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= 1.82433177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 -0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R28 2.06365 0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 -0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 -0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 0.00000 0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 -0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 -0.00000 -0.00000 2.11421 A38 2.18028 0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 -0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 -0.00000 0.00000 -0.00000 -0.00000 2.11858 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 -0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 -0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 -0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24209 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17194 0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 0.00000 0.00000 -3.00301 D33 -2.98725 -0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83568 0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 -0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95412 -0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 -0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 -0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05964 -0.00000 0.00000 0.00000 0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 -0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86220 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D74 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95471 0.00000 0.00000 0.00003 0.00003 -2.95468 D90 0.18704 0.00000 0.00000 0.00003 0.00003 0.18707 D91 0.19563 0.00000 0.00000 0.00003 0.00003 0.19565 D92 -2.94581 0.00000 0.00000 0.00003 0.00003 -2.94578 D93 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02211 D103 0.00836 -0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11964 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01113 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 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 0.000016 0.000004 NO Predicted change in Energy=-3.400758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558261 2.612198 2 9 0 -3.552796 -0.913469 1.744698 3 9 0 -6.942274 -0.983786 -1.480272 4 8 0 -0.784728 0.299792 -1.228689 5 7 0 -2.195083 2.003858 0.780026 6 7 0 1.567061 -1.040564 0.239582 7 7 0 -1.987671 2.740473 -0.330806 8 7 0 -3.818708 3.468486 0.763965 9 7 0 8.690406 0.793396 -1.725978 10 6 0 -1.505636 -0.182740 -0.121261 11 6 0 -0.868713 -1.542327 0.286355 12 6 0 -1.380652 0.832190 1.040497 13 6 0 -2.976781 -0.398529 -0.489471 14 6 0 -0.781415 -2.492660 -0.910473 15 6 0 0.496270 -1.355251 0.897797 16 6 0 -3.934130 -0.758530 0.456871 17 6 0 -3.422977 -0.244149 -1.802618 18 6 0 2.665675 -0.935737 1.068868 19 6 0 -5.270530 -0.961038 0.160305 20 6 0 -4.755765 -0.438718 -2.153999 21 6 0 -3.296031 2.440598 1.410766 22 6 0 2.411265 -1.178433 2.391194 23 6 0 -5.654892 -0.793811 -1.161573 24 6 0 3.970061 -0.574372 0.482551 25 6 0 -2.984942 3.607711 -0.295462 26 6 0 5.154760 -0.667938 1.224733 27 6 0 4.028571 -0.127823 -0.843730 28 6 0 6.371135 -0.315022 0.662375 29 6 0 5.240754 0.226079 -1.417001 30 6 0 6.415555 0.134390 -0.662837 31 6 0 7.675687 0.499461 -1.251993 32 1 0 -1.522903 -1.974267 1.051119 33 1 0 -0.335061 1.139785 1.120125 34 1 0 -1.708663 0.407023 1.988985 35 1 0 -0.118684 -2.072796 -1.667802 36 1 0 -1.769876 -2.649085 -1.348393 37 1 0 -0.384395 -3.458555 -0.591149 38 1 0 -1.020718 1.236758 -1.346078 39 1 0 -2.697592 0.027136 -2.560606 40 1 0 -5.980162 -1.235951 0.930347 41 1 0 -5.099539 -0.319860 -3.174286 42 1 0 -3.663229 1.988305 2.321556 43 1 0 3.089882 -1.147473 3.230601 44 1 0 -3.107209 4.364425 -1.056885 45 1 0 5.132904 -1.030827 2.246606 46 1 0 3.110544 -0.060517 -1.415520 47 1 0 7.286380 -0.390529 1.238528 48 1 0 5.283774 0.573965 -2.442986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734441 4.679096 0.000000 4 O 4.535235 4.239721 6.294938 0.000000 5 N 4.973407 3.359281 6.047378 2.987956 0.000000 6 N 2.561358 5.338020 8.681584 3.079494 4.869734 7 N 5.886412 4.484264 6.303925 2.865343 1.348914 8 N 7.041422 4.498231 5.883537 4.818333 2.186676 9 N 9.346537 12.839586 15.735293 9.501005 11.235620 10 C 3.803129 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349889 2.386590 3.818167 12 C 3.568691 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637486 18 C 2.535547 6.255127 9.940478 4.325572 5.687848 19 C 6.530495 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816036 3.380415 5.777508 4.225685 1.341887 22 C 1.715825 6.004847 10.124961 5.050056 5.825914 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635533 11.095015 5.128403 6.689152 25 C 7.007958 4.992572 6.176253 4.080954 2.086359 26 C 4.700654 8.726521 12.399800 6.498714 7.833036 27 C 4.972035 8.049492 11.022582 4.847566 6.776026 28 C 6.075740 10.000698 13.501298 7.427010 8.875310 29 C 6.289772 9.413895 12.243119 6.028874 7.954816 30 C 6.757159 10.308358 13.429449 7.224376 8.928597 31 C 8.191115 11.707064 14.694792 8.462802 10.189426 32 H 2.790744 2.393075 6.062885 3.303600 4.043611 33 H 3.269386 3.867784 7.411267 2.534702 2.078935 34 H 3.210745 2.281272 6.431235 3.349415 2.061084 35 H 4.397999 4.978184 6.912488 2.503119 5.188680 36 H 4.820726 3.969682 5.435468 3.111386 5.134282 37 H 3.894285 4.687474 7.065465 3.833000 5.915798 38 H 5.159940 4.537377 6.325635 0.973334 2.547135 39 H 6.416828 4.489070 4.495154 2.346784 3.914047 40 H 6.947194 2.580556 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773564 5.428822 42 H 5.671221 2.960617 5.834326 4.872483 2.128852 43 H 2.452292 6.810861 11.084371 6.082141 6.623221 44 H 7.964862 5.991959 6.594721 4.684515 3.127058 45 H 4.426999 8.700981 12.637317 6.990464 8.065951 46 H 4.901563 7.423921 10.095334 3.916359 6.101782 47 H 6.777902 10.863581 14.498222 8.467968 9.789865 48 H 7.115631 9.891114 12.362430 6.194869 8.268356 6 7 8 9 10 6 N 0.000000 7 N 5.220891 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943443 13.032032 0.000000 10 C 3.210535 2.970091 4.411959 10.367604 0.000000 11 C 2.487357 4.469377 5.834281 10.043995 1.555731 12 C 3.582971 2.427032 3.601478 10.444189 1.547703 13 C 4.646529 3.294973 4.151355 11.792917 1.531801 14 C 2.991078 5.401551 6.896677 10.058757 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080705 4.239728 12.905511 2.561904 17 C 5.450260 3.624128 4.530741 12.157977 2.550869 18 C 1.380455 6.093212 7.844575 6.862831 4.402640 19 C 6.838512 4.971874 4.700306 14.196613 3.854796 20 C 6.787457 4.592781 4.965767 13.509286 3.841990 21 C 6.094245 2.198818 1.322156 12.499084 3.526262 22 C 2.315410 6.489818 7.940673 7.763171 4.758775 23 C 7.360755 5.160411 5.024584 14.443869 4.321109 24 C 2.459833 6.866172 8.780023 5.387954 5.522791 25 C 6.527899 1.322082 1.355335 12.094648 4.072617 26 C 3.739112 8.065437 9.891685 4.831458 6.812341 27 C 2.840017 6.684713 8.780542 4.833188 5.581436 28 C 4.876914 8.955003 10.870057 3.508824 7.916760 29 C 4.224295 7.729950 9.866290 3.509617 6.881849 30 C 5.069790 8.804324 10.857812 2.596056 7.946014 31 C 6.473931 9.962490 12.041607 1.157893 9.275809 32 H 3.328404 4.935028 5.914114 10.940015 2.141108 33 H 3.024458 2.720022 4.205412 9.469918 2.158786 34 H 3.985760 3.302160 3.914782 11.049474 2.200495 35 H 2.746880 5.333688 7.092917 9.263828 2.808511 36 H 4.030403 5.489104 6.788553 11.018654 2.767406 37 H 3.216360 6.408293 7.849506 10.085580 3.494129 38 H 3.794353 2.055951 4.154713 9.728660 1.936569 39 H 5.212322 3.583043 4.914526 11.444224 2.723089 40 H 7.581287 5.774291 5.179894 15.046590 4.715562 41 H 7.524457 5.209101 5.612657 13.910410 4.717616 42 H 6.392542 3.226186 2.154345 13.054602 3.916121 43 H 3.358067 7.319924 8.667178 7.726612 5.769269 44 H 7.262474 2.101851 2.150449 12.344377 4.910920 45 H 4.091880 8.459807 10.127853 5.636047 7.099032 46 H 2.466210 5.917258 8.075800 5.653354 4.795744 47 H 5.842179 9.913324 11.766060 3.487301 8.898974 48 H 4.859716 7.875848 10.075613 3.488178 7.215199 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581840 4.887462 18 C 3.670445 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862570 5.827115 20 C 4.720430 4.817821 2.436607 4.643328 6.143074 21 C 4.797903 2.528389 3.431248 6.004039 5.390098 22 C 3.914207 4.499513 6.159345 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560561 7.016720 5.310072 3.584609 25 C 5.598199 3.473046 4.010942 6.515236 6.178486 26 C 6.158517 6.707901 8.314628 6.567106 4.720256 27 C 5.221236 5.807894 7.019526 5.360305 4.125124 28 C 7.352758 7.845334 9.418984 7.640348 5.970891 29 C 6.584396 7.088701 8.293270 6.626811 5.510810 30 C 7.534779 8.010562 9.409040 7.665447 6.300202 31 C 8.918642 9.347913 10.717411 8.977304 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026223 35 H 2.159321 4.167300 3.515730 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906353 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337800 6.997640 42 H 4.941329 2.861446 3.751008 6.231365 5.523395 43 H 4.949239 5.357359 7.155715 5.826230 3.494563 44 H 6.457932 4.456085 4.798406 7.242263 7.037083 45 H 6.334321 6.881275 8.582128 6.861725 4.839723 46 H 4.574562 5.196131 6.166632 4.617113 3.723197 47 H 8.290887 8.755095 10.407619 8.609673 6.866759 48 H 7.055572 7.524354 8.543931 6.967016 6.148407 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630487 6.767230 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398751 4.189250 6.859917 4.127157 4.809245 22 C 6.646951 7.245642 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906377 7.745195 1.475051 9.254289 9.116459 25 C 4.531116 4.159353 7.377926 5.128849 4.792031 26 C 9.121718 9.106153 2.508298 10.483586 10.473150 27 C 8.092834 7.513892 2.483595 9.390187 8.886958 28 C 10.316850 10.099794 3.779015 11.670379 11.478465 29 C 9.415909 8.685047 3.763030 10.695056 10.045671 30 C 10.448302 9.911564 4.266799 11.766142 11.284964 31 C 11.802143 11.137166 5.704946 13.104662 12.499391 32 H 2.764988 3.840235 4.315442 3.983075 4.804382 33 H 4.122717 4.471345 3.648950 5.449179 5.723127 34 H 2.942548 4.211787 4.667381 4.231141 5.211950 35 H 4.560609 3.778952 4.066314 5.578485 4.940558 36 H 3.393696 2.953436 5.334118 4.168963 3.801350 37 H 4.581386 4.586179 4.292224 5.538645 5.538122 38 H 3.964816 2.858735 4.913369 5.016014 4.172593 39 H 3.354319 1.083662 6.547124 3.872964 2.149052 40 H 2.153685 3.871946 8.652156 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330997 4.695784 7.083380 3.994126 5.207175 43 H 7.561851 8.280496 2.213115 8.908308 9.542035 44 H 5.405545 4.679186 8.120143 5.875547 5.195342 45 H 9.245994 9.498325 2.735568 10.610795 10.839820 46 H 7.322602 6.547554 2.671348 8.575346 7.909943 47 H 11.253722 11.133747 4.655852 12.616022 12.510988 48 H 9.754715 8.768518 4.633224 10.978465 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828752 0.000000 23 C 4.758419 8.822300 0.000000 24 C 7.921346 2.537253 9.766832 0.000000 25 C 2.090488 7.697035 5.220361 8.152741 0.000000 26 C 9.006302 3.024566 11.070631 1.401107 9.319169 27 C 8.082657 3.766191 9.711541 1.400661 7.965186 28 C 10.080060 4.406230 12.172975 2.421725 10.190263 29 C 9.261590 4.947829 10.946256 2.421504 8.964115 30 C 10.194769 5.204320 12.116351 2.791898 10.028373 31 C 11.455867 6.618328 13.393470 4.230062 11.145635 32 H 4.771201 4.231647 4.833509 5.696984 5.925311 33 H 3.247141 3.812094 6.102912 4.677490 3.887983 34 H 2.643767 4.432747 5.190447 5.956541 4.134246 35 H 6.320114 4.865796 5.704530 4.856658 6.508987 36 H 5.987235 5.799075 4.309326 6.372101 6.460073 37 H 6.876430 4.680709 5.933328 5.332225 7.535409 38 H 3.771799 5.619507 5.062887 5.615332 3.253212 39 H 4.685587 7.216241 3.372961 7.353925 4.246641 40 H 4.577377 8.517830 2.162733 9.982242 5.825376 41 H 5.647607 9.387432 2.141042 9.782375 5.308950 42 H 1.081177 6.850734 4.882527 8.259320 3.151401 43 H 7.547578 1.079854 9.792208 2.941928 8.482239 44 H 3.134655 8.547870 5.754046 8.766375 1.080431 45 H 9.154036 2.729471 11.315847 2.161584 9.689044 46 H 7.435568 4.028622 8.799720 2.146040 7.201762 47 H 10.955928 5.071112 13.168129 3.406358 11.128302 48 H 9.588993 5.889950 11.098074 3.406360 9.065713 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806455 6.149690 8.075893 7.528626 8.390661 33 H 5.780739 4.950237 6.877431 6.193673 7.054119 34 H 6.989005 6.420763 8.219755 7.741310 8.550403 35 H 6.176536 4.654217 7.115985 5.837063 6.969785 36 H 7.648301 6.342983 8.704429 7.577612 8.672889 37 H 6.462755 5.534604 7.555812 6.775017 7.691144 38 H 6.955103 5.254499 7.815458 6.342912 7.548522 39 H 8.744790 6.943555 9.630498 8.022765 9.309268 40 H 11.153286 10.224972 12.388481 11.556666 12.572584 41 H 11.163474 9.422885 12.095302 10.502750 11.794537 42 H 9.274458 8.582589 10.428166 9.816474 10.673588 43 H 2.918422 4.303603 4.249162 5.302179 5.278459 44 H 9.939345 8.434755 10.709439 9.324381 10.427440 45 H 1.084615 3.403695 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408214 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379084 3.333624 0.000000 34 H 9.928670 2.566055 1.782873 0.000000 35 H 8.218371 3.061711 4.259111 4.695702 0.000000 36 H 9.956972 2.504802 4.744240 4.525664 1.777798 37 H 9.003750 2.489249 4.906691 4.832543 1.774855 38 H 8.728110 4.038494 2.561579 3.504907 3.445333 39 H 10.466159 4.293025 4.513017 4.671303 3.443484 40 H 13.937592 4.519608 6.127585 4.697423 6.465880 41 H 12.944994 5.777840 6.578204 6.219788 5.491010 42 H 11.981566 4.679421 3.638698 2.536018 6.706066 43 H 6.620849 5.168318 4.627731 5.194622 5.928361 44 H 11.456302 6.865327 4.777288 5.185970 7.123364 45 H 4.587778 6.827814 5.989922 6.995772 6.632305 46 H 4.602265 5.587091 4.443244 5.918953 3.813243 47 H 2.673263 8.952476 7.774461 9.061461 8.130913 48 H 2.673062 8.064312 6.677367 8.280363 6.065708 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797998 0.000000 39 H 3.080954 4.623817 2.397952 0.000000 40 H 4.991604 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209565 6.993060 4.582492 5.349219 4.207074 43 H 6.843922 5.658399 6.597544 8.271193 9.357601 44 H 7.145821 8.296363 3.770859 4.608800 6.600542 45 H 7.949286 6.662380 7.477726 9.249067 11.192626 46 H 5.524825 4.943768 4.330712 5.920587 9.461801 47 H 9.685505 8.461754 8.850770 10.690536 13.297024 48 H 7.831997 7.198518 6.433438 8.000942 11.896699 41 42 43 44 45 41 H 0.000000 42 H 6.131467 0.000000 43 H 10.429484 7.500931 0.000000 44 H 5.513192 4.167609 9.336353 0.000000 45 H 11.601484 9.300147 2.270638 10.388516 0.000000 46 H 8.400355 8.002963 4.771618 7.639973 4.294485 47 H 13.148722 11.257253 4.706582 11.657839 2.462450 48 H 10.447340 10.234749 6.321876 9.311148 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893675 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986815933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 822 243. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000549 -0.000003164 -0.000001914 2 9 0.000000294 -0.000002419 -0.000000520 3 9 -0.000000155 0.000001252 -0.000000144 4 8 -0.000000218 0.000001416 0.000000598 5 7 -0.000000125 -0.000001127 0.000002891 6 7 -0.000000049 -0.000000200 -0.000001427 7 7 -0.000000231 0.000000233 0.000003783 8 7 -0.000000142 -0.000001249 0.000004919 9 7 -0.000000332 0.000002744 -0.000000097 10 6 -0.000000045 0.000000007 0.000000071 11 6 0.000000154 -0.000000418 -0.000001633 12 6 0.000000081 -0.000001387 0.000001305 13 6 -0.000000074 0.000000329 0.000000034 14 6 0.000000067 0.000001037 -0.000002817 15 6 0.000000258 -0.000001061 -0.000001637 16 6 0.000000180 -0.000000856 -0.000000335 17 6 -0.000000186 0.000001908 0.000000368 18 6 0.000000164 -0.000001123 -0.000001317 19 6 0.000000108 -0.000000624 -0.000000302 20 6 -0.000000237 0.000002246 0.000000211 21 6 0.000000016 -0.000002010 0.000003503 22 6 0.000000370 -0.000002793 -0.000001543 23 6 -0.000000129 0.000000952 -0.000000063 24 6 0.000000114 -0.000000308 -0.000001129 25 6 -0.000000343 0.000000097 0.000004878 26 6 0.000000385 -0.000001063 -0.000001345 27 6 -0.000000065 0.000001318 -0.000000746 28 6 0.000000111 -0.000000201 -0.000001335 29 6 0.000000026 0.000002037 -0.000000256 30 6 -0.000000069 0.000001290 -0.000000614 31 6 -0.000000422 0.000002019 -0.000000227 32 1 0.000000306 -0.000001424 -0.000002084 33 1 0.000000070 -0.000001418 0.000001561 34 1 0.000000234 -0.000002565 0.000000832 35 1 -0.000000082 0.000001994 -0.000002388 36 1 0.000000017 0.000001485 -0.000002873 37 1 0.000000180 0.000000664 -0.000004049 38 1 -0.000000277 0.000001531 0.000001752 39 1 -0.000000363 0.000002896 0.000000516 40 1 0.000000209 -0.000001615 -0.000000576 41 1 -0.000000424 0.000003459 0.000000415 42 1 0.000000169 -0.000003131 0.000003016 43 1 0.000000530 -0.000003729 -0.000001704 44 1 -0.000000478 0.000001038 0.000005857 45 1 0.000000353 -0.000002309 -0.000001795 46 1 -0.000000230 0.000001872 -0.000000409 47 1 0.000000133 -0.000000911 -0.000001341 48 1 -0.000000400 0.000003279 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005857 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000092 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= 3.00D-11 DEPred=-3.40D-12 R=-8.83D+00 Trust test=-8.83D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00045 0.00283 0.00415 0.00561 0.00597 Eigenvalues --- 0.00921 0.01029 0.01317 0.01516 0.01577 Eigenvalues --- 0.01644 0.01854 0.01963 0.02091 0.02110 Eigenvalues --- 0.02148 0.02157 0.02187 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02222 0.02239 0.02264 Eigenvalues --- 0.02273 0.02281 0.02305 0.02362 0.02503 Eigenvalues --- 0.02521 0.02776 0.02814 0.03103 0.04110 Eigenvalues --- 0.04896 0.05207 0.05350 0.05645 0.05659 Eigenvalues --- 0.05731 0.05847 0.06546 0.06787 0.07122 Eigenvalues --- 0.07940 0.08351 0.08403 0.09273 0.12619 Eigenvalues --- 0.14633 0.15207 0.15880 0.15963 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16009 0.16012 Eigenvalues --- 0.16029 0.16072 0.16148 0.16317 0.17284 Eigenvalues --- 0.17852 0.20314 0.20788 0.21751 0.22046 Eigenvalues --- 0.22535 0.22800 0.23438 0.24024 0.24127 Eigenvalues --- 0.24450 0.24580 0.24921 0.25004 0.25256 Eigenvalues --- 0.25460 0.25848 0.26049 0.27004 0.27922 Eigenvalues --- 0.28557 0.29457 0.30215 0.30787 0.31775 Eigenvalues --- 0.33015 0.33614 0.33985 0.34375 0.34566 Eigenvalues --- 0.34580 0.34635 0.34890 0.35084 0.35225 Eigenvalues --- 0.35476 0.35502 0.35563 0.35627 0.35681 Eigenvalues --- 0.35730 0.35804 0.35961 0.36135 0.36343 Eigenvalues --- 0.37208 0.39831 0.40855 0.42251 0.42636 Eigenvalues --- 0.43115 0.43620 0.44684 0.46141 0.46544 Eigenvalues --- 0.46758 0.47135 0.47415 0.47552 0.47712 Eigenvalues --- 0.48251 0.49366 0.50609 0.51124 0.52599 Eigenvalues --- 0.53229 0.53391 0.54869 0.56869 0.61046 Eigenvalues --- 0.64161 0.66927 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.08460730D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13591 0.86409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 0.00000 -0.00000 3.24244 R3 2.55492 -0.00000 -0.00000 0.00000 -0.00000 2.55492 R4 2.53182 0.00000 -0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 -0.00000 -0.00000 0.00000 -0.00000 1.83933 R7 2.54908 -0.00000 -0.00000 0.00000 -0.00000 2.54908 R8 2.74105 -0.00000 -0.00000 0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 -0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 0.00000 2.56121 R15 2.18810 -0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 -0.00000 0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 -0.00000 0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 0.00000 -0.00000 2.06062 R27 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 -0.00000 2.61502 R30 2.63049 0.00000 0.00000 -0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 0.00000 2.78744 R34 2.62057 0.00000 0.00000 -0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04063 0.00000 -0.00000 0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 -0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 -0.00000 0.00000 0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 -0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 -0.00000 0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 -0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 -0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 -0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 -0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 0.00000 1.89937 A35 1.89604 -0.00000 -0.00000 0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 0.00000 0.00000 -0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A47 2.20436 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 0.00000 0.00000 -0.00000 0.00000 2.12505 A53 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 -0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 -0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 0.00000 2.08237 A62 2.13394 -0.00000 -0.00000 0.00000 -0.00000 2.13394 A63 2.11858 0.00000 0.00000 -0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 -0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 -0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 -0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 -0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 0.00000 0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 -0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 -0.00000 -0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 -0.00000 0.00000 -0.00000 1.23034 D32 -3.00301 -0.00000 -0.00000 0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 -0.00000 0.00000 -0.00000 -0.83568 D35 1.21415 -0.00000 -0.00000 0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 0.00000 0.00000 -0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 0.00000 0.10377 D50 1.18535 -0.00000 0.00000 -0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 -0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 -0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 -0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86220 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 -0.00000 -0.00000 0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 -0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 0.00000 -0.00000 0.00706 D89 -2.95468 -0.00000 -0.00002 -0.00000 -0.00002 -2.95470 D90 0.18707 -0.00000 -0.00002 -0.00000 -0.00002 0.18704 D91 0.19565 -0.00000 -0.00003 -0.00000 -0.00003 0.19563 D92 -2.94578 -0.00000 -0.00003 -0.00000 -0.00003 -2.94581 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D102 0.02211 -0.00000 -0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11964 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 0.00000 -0.00000 -3.13930 D111 3.12371 0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01113 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 0.00000 -0.00202 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=-3.934102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558265 2.612195 2 9 0 -3.552796 -0.913473 1.744695 3 9 0 -6.942273 -0.983782 -1.480277 4 8 0 -0.784727 0.299796 -1.228687 5 7 0 -2.195084 2.003856 0.780033 6 7 0 1.567061 -1.040564 0.239580 7 7 0 -1.987672 2.740474 -0.330797 8 7 0 -3.818709 3.468485 0.763977 9 7 0 8.690407 0.793392 -1.725981 10 6 0 -1.505636 -0.182739 -0.121261 11 6 0 -0.868712 -1.542327 0.286352 12 6 0 -1.380652 0.832188 1.040500 13 6 0 -2.976781 -0.398527 -0.489472 14 6 0 -0.781414 -2.492657 -0.910478 15 6 0 0.496270 -1.355252 0.897795 16 6 0 -3.934130 -0.758530 0.456868 17 6 0 -3.422976 -0.244144 -1.802619 18 6 0 2.665675 -0.935738 1.068866 19 6 0 -5.270530 -0.961038 0.160301 20 6 0 -4.755764 -0.438712 -2.154001 21 6 0 -3.296032 2.440595 1.410774 22 6 0 2.411265 -1.178436 2.391192 23 6 0 -5.654891 -0.793807 -1.161576 24 6 0 3.970061 -0.574372 0.482550 25 6 0 -2.984944 3.607712 -0.295450 26 6 0 5.154757 -0.667911 1.224741 27 6 0 4.028575 -0.127851 -0.843740 28 6 0 6.371131 -0.314996 0.662383 29 6 0 5.240758 0.226050 -1.417012 30 6 0 6.415555 0.134387 -0.662838 31 6 0 7.675687 0.499457 -1.251995 32 1 0 -1.522903 -1.974268 1.051116 33 1 0 -0.335062 1.139783 1.120129 34 1 0 -1.708663 0.407018 1.988987 35 1 0 -0.118684 -2.072791 -1.667806 36 1 0 -1.769876 -2.649082 -1.348398 37 1 0 -0.384395 -3.458553 -0.591157 38 1 0 -1.020718 1.236763 -1.346074 39 1 0 -2.697591 0.027143 -2.560606 40 1 0 -5.980163 -1.235953 0.930342 41 1 0 -5.099537 -0.319851 -3.174288 42 1 0 -3.663230 1.988299 2.321563 43 1 0 3.089881 -1.147479 3.230600 44 1 0 -3.107211 4.364428 -1.056871 45 1 0 5.132899 -1.030776 2.246622 46 1 0 3.110551 -0.060565 -1.415536 47 1 0 7.286374 -0.390482 1.238543 48 1 0 5.283781 0.573915 -2.443004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535234 4.239721 6.294938 0.000000 5 N 4.973406 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338021 8.681584 3.079494 4.869735 7 N 5.886411 4.484263 6.303924 2.865344 1.348914 8 N 7.041421 4.498230 5.883537 4.818334 2.186676 9 N 9.346537 12.839587 15.735292 9.501005 11.235624 10 C 3.803129 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118738 6.349889 2.386590 3.818167 12 C 3.568690 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150220 6.368482 2.810527 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255128 9.940478 4.325572 5.687848 19 C 6.530495 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816035 3.380415 5.777509 4.225686 1.341887 22 C 1.715825 6.004847 10.124961 5.050055 5.825913 23 C 7.475463 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635534 11.095015 5.128403 6.689153 25 C 7.007957 4.992571 6.176252 4.080955 2.086359 26 C 4.700654 8.726519 12.399800 6.498710 7.833024 27 C 4.972036 8.049497 11.022582 4.847572 6.776043 28 C 6.075740 10.000696 13.501297 7.427007 8.875301 29 C 6.289773 9.413900 12.243119 6.028879 7.954832 30 C 6.757160 10.308359 13.429449 7.224376 8.928600 31 C 8.191116 11.707065 14.694791 8.462802 10.189430 32 H 2.790744 2.393075 6.062886 3.303600 4.043611 33 H 3.269385 3.867784 7.411267 2.534702 2.078935 34 H 3.210744 2.281272 6.431235 3.349415 2.061084 35 H 4.397999 4.978184 6.912487 2.503120 5.188680 36 H 4.820727 3.969682 5.435468 3.111387 5.134282 37 H 3.894286 4.687473 7.065465 3.833001 5.915798 38 H 5.159939 4.537377 6.325634 0.973334 2.547135 39 H 6.416827 4.489070 4.495154 2.346784 3.914048 40 H 6.947195 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671220 2.960617 5.834328 4.872483 2.128852 43 H 2.452292 6.810861 11.084371 6.082141 6.623220 44 H 7.964861 5.991958 6.594720 4.684516 3.127058 45 H 4.426998 8.700977 12.637317 6.990457 8.065929 46 H 4.901565 7.423928 10.095335 3.916371 6.101813 47 H 6.777902 10.863578 14.498220 8.467962 9.789849 48 H 7.115632 9.891120 12.362430 6.194877 8.268381 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043651 2.254157 0.000000 9 N 7.613730 10.943447 13.032037 0.000000 10 C 3.210535 2.970091 4.411959 10.367605 0.000000 11 C 2.487357 4.469377 5.834281 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444192 1.547703 13 C 4.646529 3.294972 4.151356 11.792917 1.531801 14 C 2.991078 5.401551 6.896678 10.058755 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239728 12.905511 2.561904 17 C 5.450260 3.624128 4.530742 12.157977 2.550868 18 C 1.380455 6.093212 7.844575 6.862832 4.402640 19 C 6.838513 4.971873 4.700306 14.196613 3.854796 20 C 6.787457 4.592780 4.965768 13.509285 3.841990 21 C 6.094246 2.198818 1.322156 12.499088 3.526262 22 C 2.315410 6.489817 7.940672 7.763172 4.758775 23 C 7.360755 5.160411 5.024585 14.443868 4.321109 24 C 2.459833 6.866173 8.780024 5.387954 5.522791 25 C 6.527900 1.322082 1.355335 12.094653 4.072617 26 C 3.739114 8.065425 9.891671 4.831458 6.812337 27 C 2.840014 6.684732 8.780561 4.833188 5.581441 28 C 4.876915 8.954993 10.870046 3.508824 7.916757 29 C 4.224294 7.729968 9.866308 3.509617 6.881854 30 C 5.069790 8.804327 10.857816 2.596056 7.946014 31 C 6.473930 9.962494 12.041611 1.157893 9.275810 32 H 3.328404 4.935027 5.914113 10.940014 2.141108 33 H 3.024459 2.720022 4.205412 9.469922 2.158785 34 H 3.985760 3.302160 3.914782 11.049476 2.200495 35 H 2.746880 5.333689 7.092918 9.263826 2.808511 36 H 4.030404 5.489104 6.788554 11.018652 2.767406 37 H 3.216360 6.408293 7.849506 10.085578 3.494129 38 H 3.794354 2.055951 4.154714 9.728662 1.936569 39 H 5.212322 3.583043 4.914528 11.444222 2.723089 40 H 7.581287 5.774290 5.179894 15.046591 4.715562 41 H 7.524457 5.209101 5.612658 13.910408 4.717616 42 H 6.392543 3.226186 2.154345 13.054606 3.916121 43 H 3.358067 7.319923 8.667177 7.726614 5.769269 44 H 7.262475 2.101851 2.150449 12.344383 4.910920 45 H 4.091884 8.459784 10.127826 5.636047 7.099026 46 H 2.466205 5.917293 8.075835 5.653354 4.795753 47 H 5.842180 9.913307 11.766040 3.487301 8.898969 48 H 4.859713 7.875877 10.075643 3.488178 7.215206 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581840 4.887462 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449471 4.862569 5.827116 20 C 4.720430 4.817821 2.436607 4.643328 6.143074 21 C 4.797903 2.528389 3.431248 6.004039 5.390098 22 C 3.914207 4.499512 6.159344 4.777175 2.434893 23 C 5.056113 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560562 7.016720 5.310072 3.584610 25 C 5.598199 3.473046 4.010942 6.515236 6.178486 26 C 6.158519 6.707892 8.314626 6.567114 4.720258 27 C 5.221233 5.807907 7.019529 5.360295 4.125123 28 C 7.352760 7.845327 9.418982 7.640354 5.970892 29 C 6.584393 7.088712 8.293273 6.626802 5.510809 30 C 7.534779 8.010564 9.409040 7.665446 6.300202 31 C 8.918641 9.347916 10.717411 8.977302 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026223 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239997 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569881 4.906353 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231365 5.523394 43 H 4.949239 5.357358 7.155715 5.826230 3.494563 44 H 6.457932 4.456084 4.798405 7.242263 7.037083 45 H 6.334326 6.881258 8.582124 6.861740 4.839726 46 H 4.574558 5.196155 6.166638 4.617093 3.723195 47 H 8.290889 8.755083 10.407615 8.609683 6.866761 48 H 7.055568 7.524372 8.543935 6.967001 6.148405 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767230 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427715 0.000000 21 C 3.398751 4.189251 6.859917 4.127157 4.809246 22 C 6.646951 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254289 9.116459 25 C 4.531116 4.159353 7.377925 5.128848 4.792031 26 C 9.121716 9.106151 2.508298 10.483585 10.473149 27 C 8.092837 7.513893 2.483595 9.390189 8.886959 28 C 10.316849 10.099792 3.779016 11.670378 11.478463 29 C 9.415912 8.685048 3.763030 10.695058 10.045671 30 C 10.448303 9.911563 4.266799 11.766142 11.284963 31 C 11.802144 11.137166 5.704946 13.104662 12.499390 32 H 2.764989 3.840235 4.315443 3.983075 4.804383 33 H 4.122717 4.471344 3.648950 5.449179 5.723127 34 H 2.942549 4.211787 4.667381 4.231142 5.211951 35 H 4.560608 3.778951 4.066315 5.578484 4.940558 36 H 3.393695 2.953436 5.334119 4.168962 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858734 4.913369 5.016013 4.172592 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330998 4.695785 7.083380 3.994127 5.207177 43 H 7.561851 8.280496 2.213115 8.908308 9.542034 44 H 5.405544 4.679186 8.120143 5.875546 5.195342 45 H 9.245991 9.498323 2.735569 10.610793 10.839819 46 H 7.322607 6.547557 2.671348 8.575350 7.909945 47 H 11.253719 11.133744 4.655852 12.616020 12.510986 48 H 9.754720 8.768520 4.633224 10.978468 10.094623 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758420 8.822300 0.000000 24 C 7.921346 2.537253 9.766832 0.000000 25 C 2.090488 7.697033 5.220361 8.152742 0.000000 26 C 9.006289 3.024565 11.070630 1.401107 9.319155 27 C 8.082674 3.766193 9.711542 1.400661 7.965206 28 C 10.080050 4.406229 12.172974 2.421726 10.190251 29 C 9.261607 4.947831 10.946256 2.421504 8.964135 30 C 10.194772 5.204321 12.116351 2.791899 10.028377 31 C 11.455871 6.618329 13.393470 4.230062 11.145639 32 H 4.771201 4.231647 4.833510 5.696984 5.925311 33 H 3.247141 3.812092 6.102912 4.677491 3.887983 34 H 2.643767 4.432746 5.190447 5.956542 4.134245 35 H 6.320114 4.865797 5.704530 4.856658 6.508988 36 H 5.987236 5.799075 4.309326 6.372101 6.460074 37 H 6.876430 4.680710 5.933328 5.332225 7.535409 38 H 3.771800 5.619506 5.062886 5.615332 3.253212 39 H 4.685588 7.216241 3.372961 7.353924 4.246642 40 H 4.577377 8.517831 2.162733 9.982242 5.825375 41 H 5.647608 9.387432 2.141042 9.782375 5.308951 42 H 1.081177 6.850732 4.882529 8.259321 3.151401 43 H 7.547577 1.079854 9.792208 2.941929 8.482238 44 H 3.134655 8.547869 5.754045 8.766376 1.080431 45 H 9.154012 2.729468 11.315846 2.161584 9.689018 46 H 7.435599 4.028625 8.799722 2.146040 7.201798 47 H 10.955910 5.071111 13.168128 3.406358 11.128282 48 H 9.589019 5.889952 11.098075 3.406361 9.065745 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806457 6.149687 8.075895 7.528623 8.390661 33 H 5.780728 4.950254 6.877423 6.193687 7.054121 34 H 6.988997 6.420774 8.219748 7.741320 8.550405 35 H 6.176544 4.654206 7.115991 5.837053 6.969783 36 H 7.648308 6.342974 8.704435 7.577604 8.672887 37 H 6.462767 5.534589 7.555821 6.775004 7.691143 38 H 6.955096 5.254510 7.815452 6.342922 7.548524 39 H 8.744788 6.943556 9.630495 8.022765 9.309267 40 H 11.153285 10.224974 12.388480 11.556669 12.572585 41 H 11.163473 9.422884 12.095300 10.502749 11.794535 42 H 9.274446 8.582605 10.428156 9.816489 10.673591 43 H 2.918419 4.303608 4.249162 5.302184 5.278462 44 H 9.939331 8.434776 10.709427 9.324402 10.427444 45 H 1.084615 3.403695 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379087 3.333623 0.000000 34 H 9.928673 2.566054 1.782873 0.000000 35 H 8.218369 3.061711 4.259112 4.695702 0.000000 36 H 9.956970 2.504803 4.744240 4.525664 1.777798 37 H 9.003747 2.489249 4.906691 4.832542 1.774855 38 H 8.728112 4.038494 2.561579 3.504907 3.445334 39 H 10.466157 4.293026 4.513017 4.671303 3.443483 40 H 13.937593 4.519608 6.127585 4.697424 6.465880 41 H 12.944993 5.777840 6.578204 6.219788 5.491009 42 H 11.981569 4.679420 3.638698 2.536018 6.706066 43 H 6.620852 5.168318 4.627730 5.194621 5.928362 44 H 11.456307 6.865327 4.777288 5.185970 7.123365 45 H 4.587778 6.827819 5.989901 6.995756 6.632320 46 H 4.602265 5.587086 4.443274 5.918972 3.813221 47 H 2.673263 8.952479 7.774446 9.061449 8.130923 48 H 2.673062 8.064308 6.677389 8.280379 6.065692 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991604 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209565 6.993060 4.582492 5.349221 4.207075 43 H 6.843922 5.658398 6.597544 8.271193 9.357602 44 H 7.145822 8.296363 3.770859 4.608801 6.600541 45 H 7.949301 6.662403 7.477714 9.249065 11.192624 46 H 5.524807 4.943740 4.330735 5.920590 9.461805 47 H 9.685515 8.461770 8.850760 10.690533 13.297022 48 H 7.831982 7.198496 6.433455 8.000943 11.896702 41 42 43 44 45 41 H 0.000000 42 H 6.131469 0.000000 43 H 10.429483 7.500930 0.000000 44 H 5.513192 4.167609 9.336353 0.000000 45 H 11.601484 9.300124 2.270629 10.388489 0.000000 46 H 8.400356 8.002990 4.771624 7.640011 4.294485 47 H 13.148721 11.257235 4.706580 11.657817 2.462449 48 H 10.447339 10.234774 6.321881 9.311182 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986140126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2997 211. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000487 -0.000003148 -0.000001869 2 9 0.000000299 -0.000002420 -0.000000501 3 9 -0.000000147 0.000001248 -0.000000140 4 8 -0.000000201 0.000001388 0.000000587 5 7 -0.000000071 -0.000001159 0.000002905 6 7 0.000000027 -0.000000222 -0.000001397 7 7 -0.000000271 0.000000243 0.000003765 8 7 -0.000000129 -0.000001240 0.000004892 9 7 -0.000000325 0.000002741 -0.000000096 10 6 -0.000000011 0.000000003 0.000000102 11 6 0.000000154 -0.000000451 -0.000001637 12 6 0.000000070 -0.000001388 0.000001316 13 6 -0.000000068 0.000000336 0.000000026 14 6 0.000000060 0.000001045 -0.000002812 15 6 0.000000284 -0.000001043 -0.000001658 16 6 0.000000147 -0.000000861 -0.000000299 17 6 -0.000000221 0.000001912 0.000000310 18 6 0.000000150 -0.000001141 -0.000001395 19 6 0.000000075 -0.000000625 -0.000000345 20 6 -0.000000251 0.000002246 0.000000226 21 6 0.000000011 -0.000002018 0.000003515 22 6 0.000000402 -0.000002761 -0.000001566 23 6 -0.000000095 0.000000957 -0.000000050 24 6 0.000000123 -0.000000294 -0.000001123 25 6 -0.000000350 0.000000127 0.000004859 26 6 0.000000287 -0.000001121 -0.000001374 27 6 -0.000000108 0.000001340 -0.000000653 28 6 0.000000119 -0.000000300 -0.000001235 29 6 -0.000000124 0.000002098 -0.000000290 30 6 -0.000000085 0.000001273 -0.000000589 31 6 -0.000000287 0.000002072 -0.000000296 32 1 0.000000296 -0.000001428 -0.000002088 33 1 0.000000067 -0.000001412 0.000001561 34 1 0.000000233 -0.000002575 0.000000841 35 1 -0.000000074 0.000001999 -0.000002397 36 1 0.000000021 0.000001490 -0.000002866 37 1 0.000000180 0.000000673 -0.000004051 38 1 -0.000000272 0.000001545 0.000001756 39 1 -0.000000360 0.000002890 0.000000524 40 1 0.000000220 -0.000001616 -0.000000566 41 1 -0.000000417 0.000003458 0.000000419 42 1 0.000000166 -0.000003128 0.000003029 43 1 0.000000529 -0.000003715 -0.000001708 44 1 -0.000000487 0.000001039 0.000005858 45 1 0.000000374 -0.000002368 -0.000001841 46 1 -0.000000211 0.000001932 -0.000000391 47 1 0.000000177 -0.000000968 -0.000001357 48 1 -0.000000393 0.000003349 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005858 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 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= -4.55D-11 DEPred=-3.93D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00109 0.00267 0.00370 0.00522 0.00565 Eigenvalues --- 0.00905 0.01034 0.01280 0.01514 0.01534 Eigenvalues --- 0.01644 0.01855 0.01956 0.02092 0.02109 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02220 0.02238 0.02264 Eigenvalues --- 0.02273 0.02281 0.02302 0.02361 0.02494 Eigenvalues --- 0.02513 0.02778 0.02805 0.02933 0.04090 Eigenvalues --- 0.04882 0.05158 0.05341 0.05623 0.05644 Eigenvalues --- 0.05711 0.05778 0.06259 0.06716 0.07054 Eigenvalues --- 0.07918 0.08312 0.08384 0.09267 0.12608 Eigenvalues --- 0.14142 0.14616 0.15836 0.15973 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16026 0.16068 0.16146 0.16281 0.17254 Eigenvalues --- 0.17802 0.19421 0.20448 0.21662 0.22025 Eigenvalues --- 0.22514 0.22785 0.23432 0.23975 0.24095 Eigenvalues --- 0.24420 0.24462 0.24906 0.24998 0.25175 Eigenvalues --- 0.25424 0.25828 0.26041 0.26965 0.27923 Eigenvalues --- 0.28142 0.29440 0.30238 0.30738 0.31668 Eigenvalues --- 0.32832 0.33185 0.33990 0.34380 0.34550 Eigenvalues --- 0.34571 0.34617 0.34861 0.35092 0.35194 Eigenvalues --- 0.35474 0.35487 0.35524 0.35616 0.35676 Eigenvalues --- 0.35746 0.35800 0.35971 0.36123 0.36262 Eigenvalues --- 0.37134 0.39822 0.40653 0.42266 0.42631 Eigenvalues --- 0.42906 0.43410 0.44559 0.46130 0.46223 Eigenvalues --- 0.46752 0.47026 0.47406 0.47551 0.47712 Eigenvalues --- 0.48240 0.48714 0.50542 0.50796 0.52522 Eigenvalues --- 0.53145 0.53351 0.54801 0.56882 0.60869 Eigenvalues --- 0.63894 0.66552 1.29652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.29467536D-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= 1.09318284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 -0.00000 -0.00000 3.29817 R2 3.24244 -0.00000 0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 -0.00000 0.00000 -0.00000 -0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 -0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 0.00000 0.00000 2.89267 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 -0.00000 -0.00000 2.61502 R30 2.63049 -0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 0.00000 -0.00000 -0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 -0.00000 -0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 0.00000 0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 -0.00000 -0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 -0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 0.00000 0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 -0.00000 -0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 0.00000 0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 A41 2.16008 0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 0.00000 0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 -0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 -0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 -0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 0.00000 -0.00000 -0.00000 -0.81477 D7 1.30803 -0.00000 0.00000 -0.00000 -0.00000 1.30803 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 0.00000 0.00000 3.12570 D13 1.96474 -0.00000 0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83568 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 0.00000 0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 0.00000 0.00000 0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 0.00000 0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 0.00000 0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 0.00000 0.00000 -1.05964 D58 3.12277 0.00000 0.00000 0.00000 0.00000 3.12277 D59 1.02957 0.00000 0.00000 0.00000 0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 0.00000 0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 0.00000 0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 0.00000 0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 -0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 -0.00000 -0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95470 -0.00000 0.00000 -0.00002 -0.00002 -2.95472 D90 0.18704 -0.00000 0.00000 -0.00002 -0.00002 0.18703 D91 0.19563 -0.00000 0.00000 -0.00002 -0.00002 0.19561 D92 -2.94581 -0.00000 0.00000 -0.00002 -0.00002 -2.94583 D93 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 -0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 -0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 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 0.000011 0.000004 NO Predicted change in Energy=-1.120618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558268 2.612193 2 9 0 -3.552798 -0.913477 1.744693 3 9 0 -6.942272 -0.983780 -1.480282 4 8 0 -0.784727 0.299799 -1.228684 5 7 0 -2.195086 2.003855 0.780038 6 7 0 1.567061 -1.040564 0.239579 7 7 0 -1.987674 2.740476 -0.330790 8 7 0 -3.818710 3.468484 0.763985 9 7 0 8.690407 0.793388 -1.725984 10 6 0 -1.505636 -0.182738 -0.121260 11 6 0 -0.868712 -1.542327 0.286351 12 6 0 -1.380653 0.832187 1.040503 13 6 0 -2.976781 -0.398525 -0.489473 14 6 0 -0.781414 -2.492654 -0.910481 15 6 0 0.496270 -1.355253 0.897794 16 6 0 -3.934131 -0.758531 0.456866 17 6 0 -3.422975 -0.244140 -1.802619 18 6 0 2.665675 -0.935738 1.068866 19 6 0 -5.270530 -0.961039 0.160297 20 6 0 -4.755762 -0.438708 -2.154003 21 6 0 -3.296033 2.440592 1.410780 22 6 0 2.411265 -1.178439 2.391191 23 6 0 -5.654890 -0.793806 -1.161580 24 6 0 3.970061 -0.574373 0.482549 25 6 0 -2.984946 3.607713 -0.295442 26 6 0 5.154755 -0.667891 1.224746 27 6 0 4.028578 -0.127872 -0.843748 28 6 0 6.371129 -0.314978 0.662387 29 6 0 5.240761 0.226027 -1.417020 30 6 0 6.415556 0.134385 -0.662841 31 6 0 7.675688 0.499454 -1.251998 32 1 0 -1.522903 -1.974269 1.051114 33 1 0 -0.335063 1.139782 1.120134 34 1 0 -1.708665 0.407015 1.988989 35 1 0 -0.118684 -2.072787 -1.667808 36 1 0 -1.769875 -2.649078 -1.348402 37 1 0 -0.384394 -3.458550 -0.591161 38 1 0 -1.020719 1.236766 -1.346070 39 1 0 -2.697589 0.027149 -2.560605 40 1 0 -5.980164 -1.235956 0.930337 41 1 0 -5.099534 -0.319845 -3.174290 42 1 0 -3.663231 1.988295 2.321569 43 1 0 3.089881 -1.147485 3.230599 44 1 0 -3.107213 4.364431 -1.056861 45 1 0 5.132895 -1.030739 2.246634 46 1 0 3.110556 -0.060601 -1.415549 47 1 0 7.286370 -0.390448 1.238553 48 1 0 5.283786 0.573876 -2.443018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439071 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535233 4.239721 6.294938 0.000000 5 N 4.973406 3.359281 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681584 3.079493 4.869736 7 N 5.886410 4.484263 6.303924 2.865344 1.348914 8 N 7.041421 4.498230 5.883539 4.818335 2.186676 9 N 9.346538 12.839590 15.735290 9.501005 11.235628 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568690 2.874272 6.370534 2.405780 1.450499 13 C 4.987397 2.363994 4.129085 2.416442 2.827390 14 C 3.954203 4.150219 6.368481 2.810527 5.007486 15 C 1.745314 4.160211 7.818257 2.983632 4.305911 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217194 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325571 5.687849 19 C 6.530497 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816035 3.380415 5.777511 4.225687 1.341887 22 C 1.715825 6.004849 10.124962 5.050054 5.825914 23 C 7.475465 3.588807 1.339781 4.991890 4.854589 24 C 3.981840 7.635536 11.095014 5.128402 6.689155 25 C 7.007957 4.992571 6.176252 4.080955 2.086359 26 C 4.700654 8.726519 12.399799 6.498707 7.833017 27 C 4.972037 8.049502 11.022582 4.847575 6.776056 28 C 6.075740 10.000696 13.501296 7.427003 8.875295 29 C 6.289774 9.413904 12.243118 6.028882 7.954845 30 C 6.757161 10.308361 13.429448 7.224376 8.928604 31 C 8.191117 11.707067 14.694790 8.462802 10.189434 32 H 2.790744 2.393075 6.062887 3.303600 4.043610 33 H 3.269385 3.867785 7.411267 2.534702 2.078935 34 H 3.210745 2.281273 6.431236 3.349415 2.061084 35 H 4.397999 4.978183 6.912486 2.503120 5.188681 36 H 4.820727 3.969680 5.435467 3.111387 5.134281 37 H 3.894286 4.687473 7.065464 3.833001 5.915798 38 H 5.159939 4.537377 6.325633 0.973334 2.547136 39 H 6.416827 4.489070 4.495154 2.346783 3.914048 40 H 6.947198 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671220 2.960618 5.834330 4.872484 2.128852 43 H 2.452291 6.810864 11.084372 6.082140 6.623222 44 H 7.964861 5.991958 6.594719 4.684516 3.127058 45 H 4.426998 8.700975 12.637317 6.990452 8.065914 46 H 4.901566 7.423935 10.095335 3.916380 6.101837 47 H 6.777902 10.863577 14.498219 8.467957 9.789838 48 H 7.115633 9.891126 12.362429 6.194883 8.268401 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613729 10.943452 13.032041 0.000000 10 C 3.210535 2.970091 4.411960 10.367606 0.000000 11 C 2.487357 4.469377 5.834282 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444195 1.547703 13 C 4.646529 3.294972 4.151357 11.792917 1.531801 14 C 2.991077 5.401551 6.896679 10.058753 2.546190 15 C 1.295712 4.945138 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239729 12.905512 2.561904 17 C 5.450259 3.624127 4.530744 12.157975 2.550868 18 C 1.380455 6.093213 7.844576 6.862832 4.402640 19 C 6.838513 4.971872 4.700307 14.196613 3.854796 20 C 6.787456 4.592780 4.965770 13.509283 3.841990 21 C 6.094247 2.198818 1.322156 12.499093 3.526263 22 C 2.315410 6.489818 7.940672 7.763173 4.758775 23 C 7.360755 5.160410 5.024587 14.443867 4.321109 24 C 2.459833 6.866175 8.780026 5.387954 5.522791 25 C 6.527901 1.322082 1.355335 12.094657 4.072618 26 C 3.739115 8.065417 9.891662 4.831458 6.812335 27 C 2.840013 6.684747 8.780577 4.833188 5.581445 28 C 4.876916 8.954987 10.870038 3.508824 7.916755 29 C 4.224293 7.729982 9.866323 3.509617 6.881857 30 C 5.069790 8.804331 10.857820 2.596056 7.946015 31 C 6.473930 9.962498 12.041616 1.157893 9.275810 32 H 3.328404 4.935027 5.914113 10.940014 2.141108 33 H 3.024460 2.720023 4.205412 9.469926 2.158786 34 H 3.985762 3.302160 3.914782 11.049480 2.200495 35 H 2.746880 5.333689 7.092919 9.263823 2.808511 36 H 4.030403 5.489104 6.788554 11.018650 2.767406 37 H 3.216360 6.408293 7.849507 10.085575 3.494129 38 H 3.794354 2.055952 4.154715 9.728663 1.936569 39 H 5.212320 3.583043 4.914529 11.444220 2.723088 40 H 7.581288 5.774290 5.179895 15.046592 4.715562 41 H 7.524456 5.209100 5.612660 13.910404 4.717616 42 H 6.392544 3.226186 2.154345 13.054611 3.916122 43 H 3.358067 7.319925 8.667178 7.726616 5.769269 44 H 7.262476 2.101851 2.150449 12.344388 4.910921 45 H 4.091887 8.459768 10.127808 5.636046 7.099022 46 H 2.466202 5.917320 8.075861 5.653354 4.795761 47 H 5.842182 9.913295 11.766026 3.487301 8.898966 48 H 4.859711 7.875900 10.075667 3.488178 7.215212 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063047 0.000000 15 C 1.507327 2.885845 3.860300 2.489180 0.000000 16 C 3.168627 3.064517 1.393441 3.849213 4.492098 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415783 5.878292 4.268984 2.216207 19 C 4.441822 4.372821 2.449471 4.862569 5.827116 20 C 4.720430 4.817822 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431250 6.004039 5.390098 22 C 3.914207 4.499513 6.159345 4.777175 2.434893 23 C 5.056114 5.075640 2.789309 5.167195 6.510992 24 C 4.938538 5.560564 7.016720 5.310071 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178487 26 C 6.158521 6.707887 8.314624 6.567119 4.720259 27 C 5.221232 5.807918 7.019532 5.360287 4.125122 28 C 7.352761 7.845323 9.418980 7.640358 5.970893 29 C 6.584392 7.088722 8.293275 6.626795 5.510808 30 C 7.534779 8.010567 9.409040 7.665445 6.300202 31 C 8.918641 9.347919 10.717411 8.977300 7.720465 32 H 1.095172 2.810079 2.640102 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694321 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044289 3.425997 5.656403 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751010 6.231366 5.523395 43 H 4.949238 5.357359 7.155715 5.826230 3.494563 44 H 6.457932 4.456084 4.798405 7.242264 7.037083 45 H 6.334329 6.881247 8.582122 6.861751 4.839729 46 H 4.574554 5.196174 6.166642 4.617078 3.723193 47 H 8.290891 8.755076 10.407613 8.609690 6.866762 48 H 7.055566 7.524387 8.543938 6.966989 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988084 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398752 4.189253 6.859918 4.127159 4.809247 22 C 6.646953 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906379 7.745194 1.475051 9.254290 9.116458 25 C 4.531115 4.159354 7.377926 5.128848 4.792031 26 C 9.121715 9.106149 2.508298 10.483585 10.473147 27 C 8.092840 7.513893 2.483595 9.390191 8.886958 28 C 10.316848 10.099789 3.779016 11.670378 11.478461 29 C 9.415914 8.685048 3.763030 10.695059 10.045671 30 C 10.448304 9.911562 4.266800 11.766142 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499388 32 H 2.764990 3.840236 4.315443 3.983076 4.804384 33 H 4.122718 4.471344 3.648951 5.449180 5.723127 34 H 2.942549 4.211787 4.667383 4.231142 5.211951 35 H 4.560608 3.778950 4.066314 5.578483 4.940556 36 H 3.393694 2.953435 5.334119 4.168960 3.801348 37 H 4.581385 4.586179 4.292224 5.538644 5.538121 38 H 3.964815 2.858733 4.913368 5.016013 4.172591 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838738 2.167502 8.870297 3.399977 1.083186 42 H 3.330999 4.695787 7.083381 3.994130 5.207179 43 H 7.561853 8.280496 2.213115 8.908310 9.542035 44 H 5.405544 4.679186 8.120144 5.875546 5.195342 45 H 9.245990 9.498321 2.735569 10.610792 10.839818 46 H 7.322612 6.547559 2.671348 8.575353 7.909945 47 H 11.253717 11.133741 4.655852 12.616019 12.510983 48 H 9.754723 8.768520 4.633225 10.978470 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921348 2.537254 9.766832 0.000000 25 C 2.090488 7.697034 5.220361 8.152744 0.000000 26 C 9.006281 3.024564 11.070629 1.401107 9.319146 27 C 8.082688 3.766195 9.711542 1.400661 7.965222 28 C 10.080044 4.406229 12.172973 2.421726 10.190244 29 C 9.261620 4.947833 10.946256 2.421504 8.964150 30 C 10.194776 5.204322 12.116350 2.791899 10.028381 31 C 11.455875 6.618330 13.393468 4.230062 11.145644 32 H 4.771201 4.231647 4.833511 5.696985 5.925311 33 H 3.247141 3.812093 6.102912 4.677493 3.887983 34 H 2.643767 4.432748 5.190448 5.956544 4.134245 35 H 6.320115 4.865796 5.704528 4.856657 6.508988 36 H 5.987236 5.799075 4.309324 6.372100 6.460074 37 H 6.876431 4.680710 5.933327 5.332224 7.535409 38 H 3.771801 5.619506 5.062885 5.615333 3.253213 39 H 4.685589 7.216240 3.372961 7.353922 4.246643 40 H 4.577378 8.517833 2.162733 9.982243 5.825375 41 H 5.647610 9.387431 2.141042 9.782373 5.308951 42 H 1.081177 6.850733 4.882532 8.259323 3.151401 43 H 7.547578 1.079854 9.792209 2.941930 8.482239 44 H 3.134655 8.547869 5.754045 8.766377 1.080431 45 H 9.153995 2.729466 11.315846 2.161584 9.689000 46 H 7.435623 4.028628 8.799723 2.146040 7.201826 47 H 10.955898 5.071110 13.168126 3.406358 11.128268 48 H 9.589040 5.889955 11.098075 3.406361 9.065770 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723118 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528622 8.390661 33 H 5.780721 4.950268 6.877418 6.193700 7.054125 34 H 6.988993 6.420784 8.219746 7.741329 8.550409 35 H 6.176549 4.654197 7.115994 5.837045 6.969781 36 H 7.648313 6.342966 8.704439 7.577596 8.672886 37 H 6.462776 5.534577 7.555828 6.774993 7.691141 38 H 6.955091 5.254519 7.815448 6.342930 7.548525 39 H 8.744785 6.943555 9.630492 8.022764 9.309265 40 H 11.153286 10.224977 12.388480 11.556671 12.572586 41 H 11.163472 9.422883 12.095298 10.502747 11.794533 42 H 9.274439 8.582618 10.428151 9.816502 10.673595 43 H 2.918418 4.303611 4.249161 5.302187 5.278464 44 H 9.939321 8.434792 10.709419 9.324418 10.427448 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379091 3.333623 0.000000 34 H 9.928676 2.566054 1.782873 0.000000 35 H 8.218366 3.061711 4.259112 4.695702 0.000000 36 H 9.956968 2.504803 4.744240 4.525663 1.777798 37 H 9.003745 2.489249 4.906692 4.832542 1.774855 38 H 8.728113 4.038494 2.561580 3.504908 3.445334 39 H 10.466155 4.293026 4.513016 4.671303 3.443483 40 H 13.937593 4.519609 6.127586 4.697425 6.465879 41 H 12.944989 5.777841 6.578204 6.219788 5.491008 42 H 11.981573 4.679420 3.638697 2.536017 6.706067 43 H 6.620854 5.168318 4.627731 5.194623 5.928361 44 H 11.456311 6.865327 4.777288 5.185969 7.123366 45 H 4.587777 6.827823 5.989886 6.995746 6.632330 46 H 4.602265 5.587083 4.443298 5.918989 3.813203 47 H 2.673263 8.952481 7.774437 9.061443 8.130930 48 H 2.673062 8.064305 6.677408 8.280393 6.065679 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957401 4.797999 0.000000 39 H 3.080954 4.623816 2.397949 0.000000 40 H 4.991602 6.210275 5.991033 4.955543 0.000000 41 H 4.454865 6.225478 4.733092 2.503269 4.296828 42 H 6.209566 6.993060 4.582493 5.349222 4.207077 43 H 6.843922 5.658398 6.597544 8.271192 9.357604 44 H 7.145822 8.296364 3.770860 4.608801 6.600540 45 H 7.949311 6.662420 7.477705 9.249062 11.192624 46 H 5.524792 4.943718 4.330753 5.920591 9.461808 47 H 9.685521 8.461781 8.850753 10.690529 13.297022 48 H 7.831971 7.198480 6.433467 8.000943 11.896705 41 42 43 44 45 41 H 0.000000 42 H 6.131471 0.000000 43 H 10.429483 7.500931 0.000000 44 H 5.513192 4.167609 9.336354 0.000000 45 H 11.601483 9.300108 2.270622 10.388470 0.000000 46 H 8.400354 8.003013 4.771628 7.640040 4.294486 47 H 13.148718 11.257224 4.706578 11.657802 2.462448 48 H 10.447337 10.234793 6.321885 9.311208 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2984751746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1473 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1473 494. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000504 -0.000003124 -0.000001862 2 9 0.000000301 -0.000002404 -0.000000534 3 9 -0.000000157 0.000001250 -0.000000147 4 8 -0.000000213 0.000001437 0.000000607 5 7 -0.000000076 -0.000001160 0.000002894 6 7 0.000000025 -0.000000213 -0.000001408 7 7 -0.000000320 0.000000233 0.000003777 8 7 -0.000000195 -0.000001308 0.000004876 9 7 -0.000000320 0.000002740 -0.000000092 10 6 -0.000000041 0.000000000 0.000000082 11 6 0.000000158 -0.000000446 -0.000001626 12 6 0.000000056 -0.000001418 0.000001292 13 6 -0.000000106 0.000000323 0.000000123 14 6 0.000000055 0.000001051 -0.000002803 15 6 0.000000230 -0.000001078 -0.000001666 16 6 0.000000230 -0.000000849 -0.000000343 17 6 -0.000000205 0.000001921 0.000000339 18 6 0.000000273 -0.000001149 -0.000001313 19 6 0.000000084 -0.000000624 -0.000000326 20 6 -0.000000222 0.000002258 0.000000189 21 6 0.000000055 -0.000001996 0.000003566 22 6 0.000000363 -0.000002746 -0.000001627 23 6 -0.000000135 0.000000938 -0.000000023 24 6 0.000000111 -0.000000291 -0.000001139 25 6 -0.000000241 0.000000183 0.000004817 26 6 0.000000227 -0.000001145 -0.000001380 27 6 -0.000000118 0.000001339 -0.000000593 28 6 0.000000134 -0.000000330 -0.000001159 29 6 -0.000000250 0.000002117 -0.000000353 30 6 -0.000000167 0.000001235 -0.000000514 31 6 -0.000000089 0.000002134 -0.000000400 32 1 0.000000296 -0.000001424 -0.000002101 33 1 0.000000048 -0.000001406 0.000001552 34 1 0.000000239 -0.000002585 0.000000841 35 1 -0.000000074 0.000001995 -0.000002399 36 1 0.000000023 0.000001482 -0.000002867 37 1 0.000000187 0.000000663 -0.000004052 38 1 -0.000000247 0.000001536 0.000001758 39 1 -0.000000376 0.000002879 0.000000507 40 1 0.000000215 -0.000001615 -0.000000572 41 1 -0.000000424 0.000003455 0.000000419 42 1 0.000000166 -0.000003134 0.000003034 43 1 0.000000529 -0.000003708 -0.000001726 44 1 -0.000000497 0.000001041 0.000005856 45 1 0.000000368 -0.000002382 -0.000001852 46 1 -0.000000220 0.000001936 -0.000000384 47 1 0.000000196 -0.000000972 -0.000001366 48 1 -0.000000378 0.000003360 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005856 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000021 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= -2.00D-11 DEPred=-1.12D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00154 0.00261 0.00365 0.00515 0.00572 Eigenvalues --- 0.00916 0.01033 0.01278 0.01513 0.01523 Eigenvalues --- 0.01638 0.01854 0.01960 0.02092 0.02109 Eigenvalues --- 0.02147 0.02156 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02262 Eigenvalues --- 0.02273 0.02281 0.02300 0.02362 0.02489 Eigenvalues --- 0.02512 0.02778 0.02810 0.02959 0.04103 Eigenvalues --- 0.04886 0.05209 0.05344 0.05642 0.05644 Eigenvalues --- 0.05726 0.05799 0.06315 0.06650 0.07028 Eigenvalues --- 0.07921 0.08324 0.08393 0.09261 0.12600 Eigenvalues --- 0.14508 0.14835 0.15823 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16006 0.16006 0.16011 Eigenvalues --- 0.16028 0.16072 0.16143 0.16297 0.17250 Eigenvalues --- 0.17770 0.19959 0.20447 0.21686 0.22042 Eigenvalues --- 0.22513 0.22769 0.23425 0.24001 0.24097 Eigenvalues --- 0.24399 0.24449 0.24905 0.24999 0.25216 Eigenvalues --- 0.25446 0.25847 0.26047 0.26970 0.27907 Eigenvalues --- 0.28298 0.29437 0.30229 0.30732 0.31745 Eigenvalues --- 0.32907 0.33326 0.34011 0.34375 0.34552 Eigenvalues --- 0.34572 0.34616 0.34785 0.35075 0.35193 Eigenvalues --- 0.35476 0.35494 0.35539 0.35615 0.35675 Eigenvalues --- 0.35725 0.35804 0.35956 0.36121 0.36319 Eigenvalues --- 0.37169 0.39869 0.40654 0.42283 0.42609 Eigenvalues --- 0.42976 0.43468 0.44539 0.46111 0.46350 Eigenvalues --- 0.46759 0.46975 0.47395 0.47555 0.47706 Eigenvalues --- 0.48221 0.49045 0.50593 0.50782 0.52504 Eigenvalues --- 0.53142 0.53318 0.54830 0.56886 0.60858 Eigenvalues --- 0.64056 0.66629 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.74331224D-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= 1.53745937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 -0.00000 0.00000 -0.00000 -0.00000 2.55492 R4 2.53182 0.00000 0.00000 0.00000 0.00000 2.53182 R5 2.65837 0.00000 0.00000 0.00000 0.00000 2.65837 R6 1.83933 -0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 -0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 -0.00000 0.00000 -0.00000 -0.00000 2.53580 R10 2.44854 -0.00000 0.00000 0.00000 0.00000 2.44854 R11 2.60868 0.00000 0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 0.00000 0.00000 0.00000 0.00000 2.56121 R15 2.18810 -0.00000 0.00000 -0.00000 -0.00000 2.18810 R16 2.93991 0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 -0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 0.00000 -0.00000 -0.00000 2.06958 R22 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63322 -0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R31 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 -0.00000 0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 0.00000 0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R36 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R37 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 -0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 0.00000 0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 0.00000 0.00000 0.00000 0.00000 2.64687 R42 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 0.00000 0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R49 2.64381 0.00000 0.00000 0.00000 0.00000 2.64381 R50 2.04887 -0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 0.00000 0.00000 0.00000 0.00000 2.71773 A1 1.56053 0.00000 0.00000 0.00000 0.00000 1.56053 A2 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 -0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 -0.00000 -0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 -0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 0.00000 0.00000 0.00000 0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 -0.00000 0.00000 -0.00000 -0.00000 2.13291 A28 2.11496 0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A30 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 -0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 0.00000 0.00000 0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 0.00000 0.00000 -0.00000 -0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 0.00000 0.00000 2.13940 A56 2.21814 0.00000 0.00000 -0.00000 -0.00000 2.21814 A57 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A61 2.08237 0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 -0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 0.00000 0.00000 2.08008 A66 2.00154 -0.00000 0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 -0.00000 -0.00000 2.08715 A76 2.10322 0.00000 0.00000 0.00000 0.00000 2.10322 A77 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 -0.00000 2.08796 A79 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A80 2.09187 -0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 -3.13651 -0.00000 0.00000 -0.00000 -0.00000 -3.13651 D3 -0.00635 0.00000 0.00000 0.00000 0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81477 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01886 0.00000 0.00000 0.00000 0.00000 -3.01885 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D23 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D25 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D26 0.01634 -0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 -0.00000 -3.13209 D28 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 0.00000 0.00000 -0.92123 D31 1.23034 -0.00000 0.00000 0.00000 0.00000 1.23034 D32 -3.00302 -0.00000 0.00000 0.00000 0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 0.00000 0.00000 -2.98725 D34 -0.83569 -0.00000 0.00000 0.00000 0.00000 -0.83568 D35 1.21415 -0.00000 0.00000 0.00000 0.00000 1.21415 D36 1.17269 0.00000 0.00000 0.00000 0.00000 1.17269 D37 -2.95893 0.00000 0.00000 0.00000 0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 0.00000 0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 -0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 -0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 -0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 0.00000 0.00000 0.00000 0.00000 -3.03995 D49 0.10377 0.00000 0.00000 0.00000 0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08619 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 -0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 -0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 -0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 -0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 0.00000 0.00000 -3.12611 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D88 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D89 -2.95472 0.00000 0.00000 0.00003 0.00003 -2.95469 D90 0.18703 0.00000 0.00000 0.00003 0.00003 0.18705 D91 0.19561 0.00000 0.00000 0.00003 0.00003 0.19564 D92 -2.94583 0.00000 0.00000 0.00003 0.00003 -2.94580 D93 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D94 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11964 D105 3.13474 -0.00000 0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 -0.00000 -0.00000 3.12371 D112 -0.01112 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 0.00000 0.00000 0.00000 0.00000 0.00118 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D117 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 -0.00000 0.00000 0.00000 0.00000 -3.13953 D119 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 -0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D123 -3.14036 -0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.841485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558262 2.612196 2 9 0 -3.552797 -0.913472 1.744696 3 9 0 -6.942273 -0.983784 -1.480277 4 8 0 -0.784727 0.299795 -1.228687 5 7 0 -2.195085 2.003856 0.780031 6 7 0 1.567061 -1.040564 0.239581 7 7 0 -1.987672 2.740474 -0.330799 8 7 0 -3.818709 3.468485 0.763973 9 7 0 8.690406 0.793392 -1.725981 10 6 0 -1.505636 -0.182739 -0.121260 11 6 0 -0.868712 -1.542327 0.286354 12 6 0 -1.380653 0.832189 1.040499 13 6 0 -2.976781 -0.398527 -0.489472 14 6 0 -0.781414 -2.492658 -0.910476 15 6 0 0.496270 -1.355251 0.897796 16 6 0 -3.934130 -0.758530 0.456869 17 6 0 -3.422976 -0.244146 -1.802619 18 6 0 2.665675 -0.935738 1.068867 19 6 0 -5.270530 -0.961038 0.160301 20 6 0 -4.755764 -0.438714 -2.154001 21 6 0 -3.296032 2.440596 1.410771 22 6 0 2.411265 -1.178433 2.391193 23 6 0 -5.654891 -0.793809 -1.161576 24 6 0 3.970061 -0.574372 0.482550 25 6 0 -2.984944 3.607712 -0.295453 26 6 0 5.154758 -0.667920 1.224737 27 6 0 4.028574 -0.127842 -0.843737 28 6 0 6.371133 -0.315006 0.662379 29 6 0 5.240757 0.226059 -1.417009 30 6 0 6.415555 0.134388 -0.662838 31 6 0 7.675687 0.499457 -1.251995 32 1 0 -1.522903 -1.974268 1.051117 33 1 0 -0.335063 1.139783 1.120129 34 1 0 -1.708664 0.407019 1.988987 35 1 0 -0.118684 -2.072792 -1.667804 36 1 0 -1.769875 -2.649083 -1.348397 37 1 0 -0.384394 -3.458553 -0.591154 38 1 0 -1.020718 1.236762 -1.346075 39 1 0 -2.697591 0.027141 -2.560606 40 1 0 -5.980163 -1.235953 0.930342 41 1 0 -5.099537 -0.319854 -3.174288 42 1 0 -3.663231 1.988300 2.321561 43 1 0 3.089881 -1.147474 3.230601 44 1 0 -3.107210 4.364428 -1.056875 45 1 0 5.132901 -1.030794 2.246616 46 1 0 3.110548 -0.060549 -1.415531 47 1 0 7.286376 -0.390499 1.238537 48 1 0 5.283779 0.573931 -2.442999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439069 0.000000 3 F 8.734442 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973405 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338021 8.681584 3.079493 4.869735 7 N 5.886409 4.484263 6.303925 2.865344 1.348914 8 N 7.041420 4.498230 5.883538 4.818334 2.186676 9 N 9.346537 12.839588 15.735291 9.501005 11.235623 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568689 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129085 2.416442 2.827390 14 C 3.954204 4.150220 6.368482 2.810526 5.007486 15 C 1.745315 4.160210 7.818257 2.983632 4.305910 16 C 5.220257 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255128 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862244 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816034 3.380415 5.777509 4.225686 1.341887 22 C 1.715825 6.004848 10.124961 5.050055 5.825913 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635535 11.095015 5.128402 6.689154 25 C 7.007956 4.992571 6.176253 4.080955 2.086359 26 C 4.700654 8.726521 12.399800 6.498711 7.833029 27 C 4.972036 8.049496 11.022582 4.847569 6.776038 28 C 6.075740 10.000697 13.501297 7.427007 8.875305 29 C 6.289772 9.413899 12.243118 6.028877 7.954828 30 C 6.757160 10.308359 13.429449 7.224376 8.928600 31 C 8.191116 11.707065 14.694791 8.462802 10.189430 32 H 2.790744 2.393075 6.062886 3.303600 4.043611 33 H 3.269384 3.867784 7.411267 2.534702 2.078935 34 H 3.210744 2.281272 6.431235 3.349415 2.061084 35 H 4.397999 4.978184 6.912487 2.503119 5.188680 36 H 4.820727 3.969682 5.435468 3.111386 5.134282 37 H 3.894287 4.687474 7.065465 3.833000 5.915798 38 H 5.159938 4.537377 6.325635 0.973334 2.547135 39 H 6.416827 4.489070 4.495154 2.346784 3.914048 40 H 6.947196 2.580556 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671219 2.960617 5.834327 4.872483 2.128852 43 H 2.452292 6.810862 11.084371 6.082140 6.623220 44 H 7.964860 5.991959 6.594721 4.684516 3.127058 45 H 4.426999 8.700979 12.637317 6.990459 8.065938 46 H 4.901564 7.423926 10.095334 3.916367 6.101803 47 H 6.777902 10.863580 14.498221 8.467964 9.789855 48 H 7.115631 9.891118 12.362429 6.194874 8.268374 6 7 8 9 10 6 N 0.000000 7 N 5.220892 0.000000 8 N 7.043652 2.254157 0.000000 9 N 7.613730 10.943446 13.032036 0.000000 10 C 3.210535 2.970091 4.411959 10.367605 0.000000 11 C 2.487357 4.469377 5.834281 10.043995 1.555731 12 C 3.582972 2.427032 3.601478 10.444192 1.547703 13 C 4.646529 3.294973 4.151356 11.792917 1.531801 14 C 2.991077 5.401551 6.896678 10.058755 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080705 4.239728 12.905511 2.561904 17 C 5.450259 3.624128 4.530742 12.157976 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838513 4.971874 4.700306 14.196613 3.854796 20 C 6.787457 4.592781 4.965768 13.509285 3.841990 21 C 6.094246 2.198818 1.322156 12.499088 3.526262 22 C 2.315410 6.489817 7.940672 7.763172 4.758775 23 C 7.360755 5.160411 5.024585 14.443868 4.321109 24 C 2.459833 6.866173 8.780025 5.387954 5.522791 25 C 6.527900 1.322082 1.355335 12.094652 4.072618 26 C 3.739113 8.065430 9.891677 4.831458 6.812339 27 C 2.840015 6.684726 8.780555 4.833188 5.581439 28 C 4.876915 8.954997 10.870050 3.508824 7.916759 29 C 4.224294 7.729963 9.866303 3.509617 6.881852 30 C 5.069790 8.804327 10.857816 2.596056 7.946014 31 C 6.473931 9.962493 12.041611 1.157893 9.275810 32 H 3.328404 4.935028 5.914114 10.940014 2.141108 33 H 3.024460 2.720022 4.205412 9.469922 2.158786 34 H 3.985762 3.302160 3.914782 11.049477 2.200495 35 H 2.746879 5.333688 7.092918 9.263825 2.808511 36 H 4.030403 5.489104 6.788554 11.018652 2.767406 37 H 3.216359 6.408293 7.849506 10.085577 3.494129 38 H 3.794353 2.055952 4.154714 9.728660 1.936569 39 H 5.212321 3.583043 4.914528 11.444222 2.723089 40 H 7.581287 5.774291 5.179894 15.046591 4.715562 41 H 7.524456 5.209101 5.612658 13.910407 4.717616 42 H 6.392544 3.226186 2.154345 13.054606 3.916121 43 H 3.358067 7.319922 8.667177 7.726613 5.769269 44 H 7.262475 2.101851 2.150449 12.344382 4.910921 45 H 4.091882 8.459793 10.127836 5.636047 7.099029 46 H 2.466207 5.917282 8.075824 5.653354 4.795750 47 H 5.842180 9.913313 11.766048 3.487301 8.898971 48 H 4.859714 7.875868 10.075634 3.488178 7.215204 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849214 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887462 18 C 3.670445 4.415782 5.878292 4.268983 2.216207 19 C 4.441822 4.372820 2.449470 4.862570 5.827116 20 C 4.720430 4.817821 2.436606 4.643328 6.143074 21 C 4.797903 2.528389 3.431248 6.004039 5.390098 22 C 3.914207 4.499513 6.159344 4.777175 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510991 24 C 4.938538 5.560563 7.016720 5.310071 3.584610 25 C 5.598199 3.473046 4.010943 6.515236 6.178486 26 C 6.158518 6.707896 8.314627 6.567111 4.720257 27 C 5.221234 5.807903 7.019528 5.360298 4.125124 28 C 7.352759 7.845330 9.418982 7.640351 5.970891 29 C 6.584394 7.088710 8.293272 6.626804 5.510809 30 C 7.534779 8.010564 9.409040 7.665446 6.300202 31 C 8.918641 9.347916 10.717411 8.977302 7.720465 32 H 1.095172 2.810080 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185357 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697371 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689633 3.762390 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160960 5.044288 3.425997 5.656404 6.477613 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456085 4.798406 7.242264 7.037083 45 H 6.334324 6.881265 8.582126 6.861735 4.839725 46 H 4.574559 5.196148 6.166636 4.617099 3.723196 47 H 8.290889 8.755088 10.407616 8.609679 6.866760 48 H 7.055569 7.524367 8.543933 6.967005 6.148406 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106273 2.427716 0.000000 21 C 3.398751 4.189251 6.859918 4.127157 4.809246 22 C 6.646952 7.245641 1.368274 8.002131 8.518936 23 C 2.362546 2.386317 8.615499 1.386744 1.385435 24 C 7.906378 7.745195 1.475051 9.254289 9.116459 25 C 4.531116 4.159354 7.377926 5.128849 4.792032 26 C 9.121717 9.106151 2.508298 10.483586 10.473149 27 C 8.092836 7.513892 2.483595 9.390189 8.886958 28 C 10.316850 10.099792 3.779016 11.670379 11.478463 29 C 9.415911 8.685047 3.763030 10.695057 10.045671 30 C 10.448303 9.911563 4.266799 11.766142 11.284962 31 C 11.802144 11.137165 5.704946 13.104662 12.499390 32 H 2.764989 3.840235 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648950 5.449179 5.723127 34 H 2.942548 4.211787 4.667382 4.231141 5.211950 35 H 4.560609 3.778951 4.066314 5.578484 4.940558 36 H 3.393696 2.953435 5.334118 4.168962 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858735 4.913368 5.016014 4.172593 39 H 3.354319 1.083662 6.547123 3.872964 2.149052 40 H 2.153685 3.871946 8.652157 1.082645 3.412905 41 H 3.838737 2.167502 8.870298 3.399977 1.083186 42 H 3.330997 4.695785 7.083381 3.994127 5.207176 43 H 7.561852 8.280496 2.213115 8.908309 9.542034 44 H 5.405545 4.679187 8.120143 5.875547 5.195343 45 H 9.245993 9.498323 2.735569 10.610794 10.839819 46 H 7.322605 6.547555 2.671348 8.575348 7.909944 47 H 11.253720 11.133745 4.655852 12.616021 12.510986 48 H 9.754718 8.768518 4.633225 10.978467 10.094621 21 22 23 24 25 21 C 0.000000 22 C 6.828751 0.000000 23 C 4.758420 8.822300 0.000000 24 C 7.921347 2.537253 9.766832 0.000000 25 C 2.090488 7.697033 5.220361 8.152742 0.000000 26 C 9.006294 3.024566 11.070630 1.401107 9.319161 27 C 8.082669 3.766193 9.711541 1.400661 7.965200 28 C 10.080055 4.406230 12.172975 2.421726 10.190256 29 C 9.261602 4.947830 10.946256 2.421504 8.964129 30 C 10.194772 5.204320 12.116351 2.791899 10.028376 31 C 11.455870 6.618329 13.393469 4.230062 11.145639 32 H 4.771201 4.231647 4.833510 5.696985 5.925311 33 H 3.247141 3.812092 6.102912 4.677492 3.887983 34 H 2.643767 4.432747 5.190447 5.956543 4.134246 35 H 6.320114 4.865796 5.704530 4.856657 6.508987 36 H 5.987235 5.799075 4.309326 6.372100 6.460074 37 H 6.876431 4.680710 5.933328 5.332224 7.535409 38 H 3.771800 5.619505 5.062886 5.615331 3.253213 39 H 4.685588 7.216240 3.372961 7.353924 4.246643 40 H 4.577377 8.517831 2.162733 9.982242 5.825376 41 H 5.647608 9.387432 2.141042 9.782374 5.308951 42 H 1.081177 6.850733 4.882529 8.259322 3.151401 43 H 7.547577 1.079854 9.792208 2.941929 8.482237 44 H 3.134655 8.547868 5.754046 8.766376 1.080431 45 H 9.154021 2.729470 11.315847 2.161584 9.689027 46 H 7.435589 4.028624 8.799721 2.146040 7.201787 47 H 10.955918 5.071111 13.168128 3.406358 11.128289 48 H 9.589011 5.889952 11.098074 3.406361 9.065735 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806457 6.149688 8.075894 7.528624 8.390661 33 H 5.780733 4.950250 6.877427 6.193684 7.054122 34 H 6.989001 6.420771 8.219752 7.741318 8.550406 35 H 6.176540 4.654209 7.115988 5.837055 6.969783 36 H 7.648305 6.342976 8.704432 7.577606 8.672887 37 H 6.462762 5.534593 7.555817 6.775007 7.691142 38 H 6.955098 5.254506 7.815454 6.342918 7.548522 39 H 8.744788 6.943554 9.630495 8.022764 9.309267 40 H 11.153286 10.224974 12.388481 11.556668 12.572585 41 H 11.163473 9.422884 12.095300 10.502748 11.794535 42 H 9.274452 8.582601 10.428161 9.816486 10.673592 43 H 2.918421 4.303606 4.249162 5.302182 5.278461 44 H 9.939336 8.434769 10.709431 9.324395 10.427443 45 H 1.084615 3.403696 2.134333 3.874720 3.386410 46 H 3.393923 1.083627 3.874774 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379087 3.333623 0.000000 34 H 9.928673 2.566055 1.782873 0.000000 35 H 8.218368 3.061711 4.259112 4.695702 0.000000 36 H 9.956970 2.504803 4.744240 4.525664 1.777798 37 H 9.003747 2.489249 4.906691 4.832543 1.774855 38 H 8.728111 4.038494 2.561579 3.504907 3.445333 39 H 10.466157 4.293026 4.513017 4.671303 3.443483 40 H 13.937593 4.519608 6.127585 4.697423 6.465880 41 H 12.944992 5.777840 6.578204 6.219788 5.491009 42 H 11.981570 4.679421 3.638698 2.536018 6.706066 43 H 6.620851 5.168318 4.627729 5.194622 5.928362 44 H 11.456306 6.865328 4.777288 5.185970 7.123365 45 H 4.587778 6.827818 5.989909 6.995763 6.632314 46 H 4.602265 5.587087 4.443265 5.918967 3.813227 47 H 2.673263 8.952478 7.774453 9.061455 8.130919 48 H 2.673062 8.064309 6.677383 8.280375 6.065696 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797998 0.000000 39 H 3.080954 4.623816 2.397951 0.000000 40 H 4.991604 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733094 2.503269 4.296828 42 H 6.209565 6.993060 4.582492 5.349220 4.207074 43 H 6.843923 5.658399 6.597542 8.271192 9.357602 44 H 7.145822 8.296364 3.770860 4.608802 6.600542 45 H 7.949295 6.662394 7.477717 9.249065 11.192625 46 H 5.524812 4.943748 4.330727 5.920588 9.461804 47 H 9.685511 8.461763 8.850763 10.690533 13.297024 48 H 7.831986 7.198502 6.433449 8.000942 11.896701 41 42 43 44 45 41 H 0.000000 42 H 6.131468 0.000000 43 H 10.429483 7.500930 0.000000 44 H 5.513193 4.167609 9.336351 0.000000 45 H 11.601483 9.300133 2.270633 10.388499 0.000000 46 H 8.400355 8.002982 4.771622 7.639998 4.294486 47 H 13.148720 11.257243 4.706581 11.657825 2.462449 48 H 10.447338 10.234767 6.321879 9.311171 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893674 0.0618306 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2986252085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1547 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2354 2248. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000476 -0.000003195 -0.000001826 2 9 0.000000319 -0.000002432 -0.000000461 3 9 -0.000000093 0.000001260 -0.000000125 4 8 -0.000000210 0.000001399 0.000000589 5 7 -0.000000064 -0.000001168 0.000002869 6 7 0.000000096 -0.000000202 -0.000001331 7 7 -0.000000219 0.000000300 0.000003684 8 7 -0.000000094 -0.000001257 0.000004895 9 7 -0.000000269 0.000002759 -0.000000123 10 6 0.000000028 0.000000033 0.000000058 11 6 0.000000156 -0.000000443 -0.000001650 12 6 0.000000093 -0.000001422 0.000001298 13 6 0.000000038 0.000000361 0.000000065 14 6 0.000000070 0.000001042 -0.000002812 15 6 0.000000268 -0.000001033 -0.000001674 16 6 0.000000064 -0.000000896 -0.000000273 17 6 -0.000000292 0.000001918 0.000000216 18 6 0.000000207 -0.000001093 -0.000001425 19 6 0.000000047 -0.000000623 -0.000000378 20 6 -0.000000263 0.000002233 0.000000267 21 6 -0.000000112 -0.000001907 0.000003528 22 6 0.000000397 -0.000002746 -0.000001679 23 6 -0.000000097 0.000000956 -0.000000073 24 6 0.000000084 -0.000000315 -0.000001126 25 6 -0.000000363 0.000000050 0.000004933 26 6 0.000000229 -0.000001071 -0.000001391 27 6 -0.000000089 0.000001273 -0.000000607 28 6 0.000000132 -0.000000218 -0.000001294 29 6 -0.000000046 0.000002043 -0.000000276 30 6 -0.000000016 0.000001308 -0.000000642 31 6 -0.000000485 0.000001999 -0.000000205 32 1 0.000000275 -0.000001429 -0.000002070 33 1 0.000000077 -0.000001413 0.000001551 34 1 0.000000224 -0.000002581 0.000000866 35 1 -0.000000080 0.000001999 -0.000002387 36 1 -0.000000002 0.000001481 -0.000002876 37 1 0.000000180 0.000000667 -0.000004043 38 1 -0.000000298 0.000001542 0.000001769 39 1 -0.000000351 0.000002902 0.000000517 40 1 0.000000228 -0.000001614 -0.000000579 41 1 -0.000000408 0.000003458 0.000000440 42 1 0.000000169 -0.000003152 0.000003044 43 1 0.000000534 -0.000003730 -0.000001689 44 1 -0.000000471 0.000001015 0.000005869 45 1 0.000000364 -0.000002308 -0.000001806 46 1 -0.000000195 0.000001879 -0.000000397 47 1 0.000000155 -0.000000916 -0.000001337 48 1 -0.000000390 0.000003286 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001602 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 0.000000084 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= 5.23D-11 DEPred=-2.84D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00043 0.00283 0.00413 0.00564 0.00605 Eigenvalues --- 0.00919 0.01029 0.01323 0.01516 0.01575 Eigenvalues --- 0.01648 0.01854 0.01962 0.02092 0.02110 Eigenvalues --- 0.02148 0.02157 0.02187 0.02193 0.02199 Eigenvalues --- 0.02203 0.02209 0.02221 0.02239 0.02264 Eigenvalues --- 0.02273 0.02281 0.02304 0.02365 0.02502 Eigenvalues --- 0.02519 0.02777 0.02816 0.03122 0.04107 Eigenvalues --- 0.04895 0.05215 0.05348 0.05645 0.05660 Eigenvalues --- 0.05731 0.05846 0.06553 0.06783 0.07138 Eigenvalues --- 0.07957 0.08350 0.08405 0.09271 0.12621 Eigenvalues --- 0.14636 0.15201 0.15897 0.15966 0.15993 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16012 Eigenvalues --- 0.16030 0.16077 0.16154 0.16320 0.17281 Eigenvalues --- 0.17867 0.20300 0.20771 0.21811 0.22048 Eigenvalues --- 0.22547 0.22796 0.23446 0.24025 0.24121 Eigenvalues --- 0.24445 0.24583 0.24914 0.25003 0.25251 Eigenvalues --- 0.25472 0.25881 0.26052 0.26998 0.27933 Eigenvalues --- 0.28551 0.29451 0.30216 0.30788 0.31763 Eigenvalues --- 0.33019 0.33574 0.33988 0.34372 0.34562 Eigenvalues --- 0.34582 0.34630 0.34873 0.35088 0.35246 Eigenvalues --- 0.35476 0.35502 0.35562 0.35618 0.35680 Eigenvalues --- 0.35720 0.35811 0.35962 0.36136 0.36338 Eigenvalues --- 0.37235 0.39845 0.40853 0.42265 0.42630 Eigenvalues --- 0.43121 0.43588 0.44728 0.46137 0.46508 Eigenvalues --- 0.46761 0.47053 0.47408 0.47555 0.47715 Eigenvalues --- 0.48290 0.49358 0.50631 0.51059 0.52619 Eigenvalues --- 0.53235 0.53472 0.54866 0.56886 0.60990 Eigenvalues --- 0.64154 0.66990 1.29685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.83729811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11839 0.88161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 -0.00000 -0.00000 -0.00000 -0.00000 3.24244 R3 2.55492 0.00000 0.00000 -0.00000 0.00000 2.55492 R4 2.53182 -0.00000 -0.00000 0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 -0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 -0.00000 -0.00000 1.83933 R7 2.54908 0.00000 -0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 -0.00000 -0.00000 2.74105 R9 2.53580 0.00000 0.00000 -0.00000 0.00000 2.53580 R10 2.44854 -0.00000 -0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 -0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 -0.00000 -0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 0.00000 -0.00000 0.00000 2.18810 R16 2.93991 0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 -0.00000 -0.00000 2.92474 R18 2.89468 -0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 -0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 -0.00000 -0.00000 2.63322 R25 2.63702 0.00000 0.00000 -0.00000 0.00000 2.63702 R26 2.06062 -0.00000 -0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 0.00000 0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 -0.00000 0.00000 -0.00000 2.63049 R31 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 -0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 0.00000 0.00000 2.62057 R35 2.04590 -0.00000 -0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R37 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04063 0.00000 0.00000 -0.00000 -0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 0.00000 0.00000 2.64687 R42 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R43 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R44 2.04963 0.00000 -0.00000 0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 -0.00000 0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 -0.00000 0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 0.00000 0.00000 1.56053 A2 1.87642 -0.00000 -0.00000 0.00000 -0.00000 1.87642 A3 2.09746 0.00000 -0.00000 -0.00000 -0.00000 2.09746 A4 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A5 2.26421 -0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79165 0.00000 -0.00000 0.00000 -0.00000 1.79165 A9 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92971 -0.00000 -0.00000 0.00000 -0.00000 1.92971 A12 1.92128 -0.00000 -0.00000 -0.00000 -0.00000 1.92128 A13 1.91035 0.00000 -0.00000 0.00000 -0.00000 1.91035 A14 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A15 1.94019 0.00000 0.00000 0.00000 0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 0.00000 1.94826 A17 1.85781 -0.00000 -0.00000 -0.00000 -0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 -0.00000 -0.00000 -0.00000 1.91260 A20 1.88243 0.00000 -0.00000 0.00000 -0.00000 1.88243 A21 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 0.00000 1.89964 A23 1.87799 -0.00000 -0.00000 0.00000 -0.00000 1.87799 A24 1.89288 -0.00000 -0.00000 0.00000 -0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 0.00000 1.95315 A26 1.91169 0.00000 -0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 -0.00000 0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 -0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 0.00000 0.00000 0.00000 0.00000 1.92915 A32 1.91902 0.00000 -0.00000 0.00000 -0.00000 1.91902 A33 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 -0.00000 0.00000 -0.00000 -0.00000 1.89604 A36 1.98870 0.00000 -0.00000 -0.00000 -0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 0.00000 0.00000 2.18028 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 0.00000 0.00000 2.16008 A42 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A43 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 0.00000 0.00000 -0.00000 0.00000 2.04240 A49 2.11500 -0.00000 0.00000 0.00000 0.00000 2.11500 A50 2.12579 -0.00000 -0.00000 -0.00000 -0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 0.00000 0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 -0.00000 -0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 -0.00000 -0.00000 0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 -0.00000 0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 0.00000 0.00000 0.00000 2.08237 A62 2.13394 0.00000 0.00000 -0.00000 -0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 0.00000 0.00000 -0.00000 0.00000 2.08452 A65 2.08008 -0.00000 -0.00000 0.00000 -0.00000 2.08008 A66 2.00154 0.00000 0.00000 -0.00000 0.00000 2.00154 A67 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A68 2.15700 -0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 0.00000 -0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09945 A71 2.07742 0.00000 -0.00000 0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 -0.00000 0.00000 2.10516 A73 2.07608 -0.00000 -0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 -0.00000 0.00000 -0.00000 2.10195 A75 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 -0.00000 0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 -0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A80 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A81 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A82 2.09099 -0.00000 0.00000 -0.00000 0.00000 2.09099 A83 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09244 A84 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A85 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00635 D4 3.12619 -0.00000 0.00000 -0.00000 0.00000 3.12620 D5 -2.89364 0.00000 -0.00000 0.00000 -0.00000 -2.89364 D6 -0.81476 -0.00000 -0.00000 0.00000 -0.00000 -0.81476 D7 1.30803 -0.00000 -0.00000 0.00000 -0.00000 1.30803 D8 3.02886 0.00000 0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 -0.00000 0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 0.00000 0.00000 -0.02037 D17 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D18 -3.01885 -0.00000 -0.00000 0.00000 -0.00000 -3.01886 D19 0.12921 -0.00000 -0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 -0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 -0.00000 0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 -0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 0.00000 0.00000 3.13192 D26 0.01634 0.00000 0.00000 -0.00000 -0.00000 0.01634 D27 -3.13209 -0.00000 0.00000 -0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 -0.00000 0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 -0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 -0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 -0.00000 -0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 -0.00000 0.00000 -0.00000 -2.98725 D34 -0.83568 0.00000 -0.00000 0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 -0.00000 0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 -0.00000 0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 -0.00000 0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 -0.00000 0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 0.00000 0.00000 1.29166 D40 -0.78881 -0.00000 0.00000 0.00000 0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 0.00000 0.00000 -2.89954 D42 -2.94397 0.00000 0.00000 -0.00000 0.00000 -2.94396 D43 1.25876 -0.00000 0.00000 0.00000 0.00000 1.25876 D44 -0.85198 0.00000 0.00000 0.00000 0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 0.00000 0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 0.00000 0.00000 0.10377 D50 1.18535 -0.00000 -0.00000 0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 -0.00000 0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 0.00000 -0.00000 0.00000 0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08619 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 -0.00000 -0.00000 0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 -0.00000 -0.00000 0.00000 -0.00000 -3.13555 D72 -0.00248 0.00000 -0.00000 -0.00000 -0.00000 -0.00248 D73 3.13969 0.00000 -0.00000 0.00000 -0.00000 3.13969 D74 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D75 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D76 -3.13248 -0.00000 -0.00000 0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 0.00000 3.13623 D78 -0.00355 0.00000 0.00000 -0.00000 0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 0.00000 0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D83 3.13395 0.00000 0.00000 -0.00000 0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 0.00000 -0.00743 D85 0.00549 0.00000 -0.00000 0.00000 -0.00000 0.00549 D86 -3.12611 -0.00000 -0.00000 0.00000 -0.00000 -3.12611 D87 3.13865 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 0.00706 -0.00000 -0.00000 -0.00000 -0.00000 0.00706 D89 -2.95469 -0.00000 -0.00002 -0.00000 -0.00002 -2.95472 D90 0.18705 -0.00000 -0.00002 -0.00000 -0.00002 0.18703 D91 0.19564 -0.00000 -0.00003 0.00000 -0.00003 0.19561 D92 -2.94580 -0.00000 -0.00003 0.00000 -0.00003 -2.94583 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 0.00000 0.00000 -0.00257 D96 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 -0.00000 -0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D101 -3.13308 0.00000 -0.00000 0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 -0.00000 0.00000 -0.00000 0.02210 D103 0.00836 0.00000 -0.00000 0.00000 -0.00000 0.00836 D104 -3.11964 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 -0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 -0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 -0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 0.00000 -0.00446 D110 -3.13930 -0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D111 3.12371 -0.00000 0.00000 -0.00000 0.00000 3.12372 D112 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 -0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 -0.00000 0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 -0.00000 0.00000 -0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 -0.00000 0.00000 -0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 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 0.000015 0.000004 NO Predicted change in Energy=-3.669873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558266 2.612194 2 9 0 -3.552798 -0.913476 1.744693 3 9 0 -6.942272 -0.983780 -1.480282 4 8 0 -0.784727 0.299799 -1.228685 5 7 0 -2.195086 2.003855 0.780038 6 7 0 1.567061 -1.040564 0.239579 7 7 0 -1.987674 2.740476 -0.330790 8 7 0 -3.818710 3.468483 0.763985 9 7 0 8.690407 0.793387 -1.725984 10 6 0 -1.505636 -0.182738 -0.121260 11 6 0 -0.868712 -1.542327 0.286351 12 6 0 -1.380653 0.832187 1.040503 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781414 -2.492655 -0.910481 15 6 0 0.496270 -1.355252 0.897793 16 6 0 -3.934130 -0.758531 0.456866 17 6 0 -3.422975 -0.244140 -1.802619 18 6 0 2.665675 -0.935738 1.068866 19 6 0 -5.270530 -0.961039 0.160298 20 6 0 -4.755762 -0.438708 -2.154003 21 6 0 -3.296033 2.440592 1.410780 22 6 0 2.411264 -1.178436 2.391192 23 6 0 -5.654890 -0.793806 -1.161580 24 6 0 3.970061 -0.574373 0.482549 25 6 0 -2.984945 3.607713 -0.295442 26 6 0 5.154755 -0.667894 1.224745 27 6 0 4.028578 -0.127870 -0.843747 28 6 0 6.371130 -0.314980 0.662387 29 6 0 5.240761 0.226029 -1.417019 30 6 0 6.415556 0.134385 -0.662841 31 6 0 7.675688 0.499453 -1.251998 32 1 0 -1.522903 -1.974270 1.051113 33 1 0 -0.335064 1.139781 1.120134 34 1 0 -1.708665 0.407014 1.988989 35 1 0 -0.118684 -2.072787 -1.667808 36 1 0 -1.769875 -2.649079 -1.348402 37 1 0 -0.384393 -3.458550 -0.591161 38 1 0 -1.020718 1.236766 -1.346070 39 1 0 -2.697589 0.027148 -2.560605 40 1 0 -5.980163 -1.235956 0.930337 41 1 0 -5.099535 -0.319845 -3.174290 42 1 0 -3.663232 1.988294 2.321568 43 1 0 3.089880 -1.147481 3.230600 44 1 0 -3.107212 4.364431 -1.056861 45 1 0 5.132896 -1.030743 2.246632 46 1 0 3.110555 -0.060597 -1.415548 47 1 0 7.286370 -0.390452 1.238552 48 1 0 5.283786 0.573880 -2.443017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973404 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681584 3.079493 4.869736 7 N 5.886408 4.484262 6.303924 2.865344 1.348914 8 N 7.041419 4.498230 5.883538 4.818334 2.186676 9 N 9.346538 12.839589 15.735290 9.501005 11.235628 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568688 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954204 4.150220 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816033 3.380414 5.777510 4.225686 1.341887 22 C 1.715825 6.004848 10.124962 5.050054 5.825912 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635536 11.095014 5.128402 6.689155 25 C 7.007955 4.992571 6.176253 4.080955 2.086359 26 C 4.700654 8.726519 12.399800 6.498707 7.833018 27 C 4.972037 8.049501 11.022582 4.847575 6.776055 28 C 6.075740 10.000696 13.501296 7.427004 8.875296 29 C 6.289773 9.413903 12.243118 6.028882 7.954844 30 C 6.757161 10.308361 13.429448 7.224376 8.928604 31 C 8.191117 11.707067 14.694790 8.462802 10.189434 32 H 2.790744 2.393075 6.062887 3.303600 4.043610 33 H 3.269382 3.867784 7.411267 2.534702 2.078935 34 H 3.210743 2.281272 6.431236 3.349415 2.061084 35 H 4.398000 4.978183 6.912486 2.503120 5.188681 36 H 4.820727 3.969681 5.435467 3.111387 5.134282 37 H 3.894287 4.687473 7.065465 3.833001 5.915798 38 H 5.159937 4.537377 6.325634 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914048 40 H 6.947197 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671218 2.960617 5.834329 4.872484 2.128852 43 H 2.452291 6.810863 11.084371 6.082139 6.623219 44 H 7.964859 5.991958 6.594720 4.684516 3.127058 45 H 4.426998 8.700975 12.637317 6.990453 8.065916 46 H 4.901565 7.423934 10.095335 3.916379 6.101834 47 H 6.777902 10.863577 14.498219 8.467958 9.789839 48 H 7.115633 9.891125 12.362429 6.194882 8.268399 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613729 10.943451 13.032041 0.000000 10 C 3.210535 2.970091 4.411960 10.367606 0.000000 11 C 2.487357 4.469377 5.834281 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444195 1.547703 13 C 4.646529 3.294972 4.151356 11.792917 1.531801 14 C 2.991077 5.401551 6.896678 10.058753 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239728 12.905512 2.561904 17 C 5.450259 3.624128 4.530744 12.157975 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838513 4.971873 4.700307 14.196613 3.854796 20 C 6.787456 4.592780 4.965770 13.509283 3.841990 21 C 6.094247 2.198818 1.322156 12.499093 3.526263 22 C 2.315410 6.489816 7.940671 7.763173 4.758774 23 C 7.360755 5.160410 5.024586 14.443867 4.321109 24 C 2.459833 6.866174 8.780026 5.387955 5.522791 25 C 6.527901 1.322082 1.355335 12.094657 4.072618 26 C 3.739115 8.065418 9.891663 4.831458 6.812335 27 C 2.840013 6.684745 8.780575 4.833188 5.581444 28 C 4.876916 8.954988 10.870039 3.508824 7.916756 29 C 4.224293 7.729981 9.866322 3.509617 6.881857 30 C 5.069790 8.804330 10.857820 2.596056 7.946015 31 C 6.473930 9.962498 12.041616 1.157893 9.275810 32 H 3.328404 4.935027 5.914113 10.940014 2.141108 33 H 3.024461 2.720022 4.205412 9.469926 2.158785 34 H 3.985762 3.302160 3.914782 11.049480 2.200495 35 H 2.746880 5.333689 7.092919 9.263823 2.808511 36 H 4.030403 5.489104 6.788554 11.018650 2.767406 37 H 3.216359 6.408293 7.849506 10.085574 3.494129 38 H 3.794354 2.055952 4.154715 9.728662 1.936569 39 H 5.212321 3.583044 4.914529 11.444220 2.723089 40 H 7.581288 5.774290 5.179894 15.046592 4.715562 41 H 7.524456 5.209101 5.612660 13.910405 4.717616 42 H 6.392544 3.226186 2.154345 13.054611 3.916121 43 H 3.358067 7.319922 8.667176 7.726616 5.769269 44 H 7.262476 2.101851 2.150449 12.344387 4.910921 45 H 4.091886 8.459770 10.127810 5.636047 7.099023 46 H 2.466202 5.917317 8.075858 5.653354 4.795760 47 H 5.842182 9.913296 11.766028 3.487301 8.898967 48 H 4.859711 7.875897 10.075665 3.488178 7.215211 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449470 4.862569 5.827116 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390098 22 C 3.914207 4.499512 6.159344 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560564 7.016720 5.310071 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178486 26 C 6.158521 6.707887 8.314625 6.567119 4.720259 27 C 5.221232 5.807916 7.019531 5.360288 4.125122 28 C 7.352761 7.845324 9.418980 7.640357 5.970893 29 C 6.584392 7.088721 8.293275 6.626795 5.510808 30 C 7.534779 8.010567 9.409040 7.665444 6.300202 31 C 8.918641 9.347919 10.717411 8.977300 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334329 6.881248 8.582122 6.861750 4.839728 46 H 4.574554 5.196172 6.166642 4.617079 3.723193 47 H 8.290891 8.755077 10.407613 8.609689 6.866762 48 H 7.055566 7.524386 8.543938 6.966990 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398751 4.189252 6.859918 4.127158 4.809247 22 C 6.646952 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159354 7.377926 5.128849 4.792032 26 C 9.121715 9.106149 2.508298 10.483585 10.473148 27 C 8.092840 7.513893 2.483595 9.390191 8.886958 28 C 10.316848 10.099790 3.779016 11.670378 11.478462 29 C 9.415914 8.685048 3.763030 10.695059 10.045671 30 C 10.448304 9.911562 4.266800 11.766142 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499389 32 H 2.764989 3.840236 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942549 4.211787 4.667382 4.231142 5.211951 35 H 4.560608 3.778950 4.066315 5.578483 4.940557 36 H 3.393695 2.953436 5.334119 4.168961 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858734 4.913368 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330998 4.695786 7.083381 3.994128 5.207178 43 H 7.561852 8.280495 2.213115 8.908309 9.542034 44 H 5.405544 4.679187 8.120143 5.875546 5.195343 45 H 9.245990 9.498321 2.735569 10.610792 10.839818 46 H 7.322611 6.547559 2.671348 8.575352 7.909945 47 H 11.253717 11.133742 4.655852 12.616019 12.510984 48 H 9.754723 8.768520 4.633225 10.978470 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828750 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921348 2.537254 9.766832 0.000000 25 C 2.090488 7.697032 5.220361 8.152743 0.000000 26 C 9.006282 3.024565 11.070629 1.401107 9.319147 27 C 8.082687 3.766195 9.711542 1.400661 7.965220 28 C 10.080045 4.406229 12.172973 2.421726 10.190245 29 C 9.261619 4.947833 10.946256 2.421504 8.964149 30 C 10.194776 5.204322 12.116350 2.791899 10.028380 31 C 11.455875 6.618330 13.393469 4.230062 11.145644 32 H 4.771201 4.231647 4.833510 5.696985 5.925311 33 H 3.247141 3.812091 6.102912 4.677493 3.887983 34 H 2.643767 4.432746 5.190447 5.956544 4.134245 35 H 6.320115 4.865797 5.704528 4.856657 6.508988 36 H 5.987236 5.799075 4.309325 6.372100 6.460075 37 H 6.876431 4.680711 5.933328 5.332224 7.535410 38 H 3.771800 5.619505 5.062886 5.615332 3.253213 39 H 4.685589 7.216240 3.372961 7.353923 4.246644 40 H 4.577377 8.517832 2.162733 9.982243 5.825375 41 H 5.647610 9.387431 2.141042 9.782373 5.308952 42 H 1.081177 6.850732 4.882530 8.259323 3.151401 43 H 7.547576 1.079854 9.792208 2.941930 8.482237 44 H 3.134655 8.547867 5.754046 8.766377 1.080431 45 H 9.153997 2.729467 11.315846 2.161584 9.689002 46 H 7.435620 4.028627 8.799723 2.146040 7.201823 47 H 10.955900 5.071110 13.168126 3.406358 11.128269 48 H 9.589038 5.889954 11.098076 3.406361 9.065767 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528622 8.390661 33 H 5.780722 4.950266 6.877419 6.193699 7.054125 34 H 6.988994 6.420783 8.219746 7.741329 8.550409 35 H 6.176548 4.654198 7.115994 5.837045 6.969781 36 H 7.648313 6.342967 8.704438 7.577597 8.672886 37 H 6.462774 5.534578 7.555826 6.774993 7.691140 38 H 6.955091 5.254517 7.815448 6.342929 7.548524 39 H 8.744786 6.943555 9.630493 8.022764 9.309266 40 H 11.153286 10.224976 12.388480 11.556670 12.572585 41 H 11.163472 9.422883 12.095299 10.502747 11.794533 42 H 9.274440 8.582617 10.428152 9.816501 10.673595 43 H 2.918418 4.303611 4.249161 5.302187 5.278463 44 H 9.939322 8.434790 10.709419 9.324416 10.427447 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379091 3.333623 0.000000 34 H 9.928676 2.566054 1.782873 0.000000 35 H 8.218366 3.061711 4.259112 4.695702 0.000000 36 H 9.956968 2.504803 4.744240 4.525663 1.777798 37 H 9.003744 2.489249 4.906691 4.832542 1.774855 38 H 8.728113 4.038494 2.561580 3.504908 3.445334 39 H 10.466155 4.293026 4.513017 4.671303 3.443482 40 H 13.937593 4.519609 6.127585 4.697424 6.465879 41 H 12.944990 5.777841 6.578204 6.219788 5.491008 42 H 11.981574 4.679420 3.638698 2.536017 6.706066 43 H 6.620854 5.168318 4.627729 5.194621 5.928362 44 H 11.456311 6.865327 4.777288 5.185970 7.123366 45 H 4.587778 6.827823 5.989888 6.995747 6.632329 46 H 4.602265 5.587083 4.443296 5.918987 3.813204 47 H 2.673263 8.952481 7.774438 9.061444 8.130929 48 H 2.673062 8.064306 6.677406 8.280392 6.065680 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991603 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209566 6.993060 4.582493 5.349222 4.207075 43 H 6.843922 5.658399 6.597542 8.271192 9.357603 44 H 7.145823 8.296364 3.770860 4.608802 6.600541 45 H 7.949310 6.662417 7.477705 9.249063 11.192624 46 H 5.524794 4.943720 4.330750 5.920591 9.461808 47 H 9.685520 8.461779 8.850753 10.690530 13.297022 48 H 7.831971 7.198480 6.433466 8.000943 11.896704 41 42 43 44 45 41 H 0.000000 42 H 6.131470 0.000000 43 H 10.429483 7.500929 0.000000 44 H 5.513193 4.167609 9.336351 0.000000 45 H 11.601483 9.300111 2.270624 10.388472 0.000000 46 H 8.400355 8.003010 4.771627 7.640037 4.294486 47 H 13.148719 11.257226 4.706578 11.657804 2.462449 48 H 10.447337 10.234791 6.321885 9.311206 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985403588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 263 163. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 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 0.000000449 -0.000003159 -0.000001862 2 9 0.000000303 -0.000002422 -0.000000483 3 9 -0.000000128 0.000001251 -0.000000133 4 8 -0.000000199 0.000001391 0.000000576 5 7 -0.000000042 -0.000001155 0.000002866 6 7 0.000000108 -0.000000220 -0.000001366 7 7 -0.000000265 0.000000258 0.000003757 8 7 -0.000000140 -0.000001210 0.000004881 9 7 -0.000000284 0.000002752 -0.000000117 10 6 0.000000011 0.000000005 0.000000123 11 6 0.000000165 -0.000000457 -0.000001638 12 6 0.000000068 -0.000001390 0.000001321 13 6 -0.000000030 0.000000349 0.000000023 14 6 0.000000058 0.000001042 -0.000002808 15 6 0.000000242 -0.000001050 -0.000001628 16 6 0.000000110 -0.000000881 -0.000000267 17 6 -0.000000256 0.000001917 0.000000257 18 6 0.000000224 -0.000001123 -0.000001411 19 6 0.000000052 -0.000000624 -0.000000367 20 6 -0.000000261 0.000002242 0.000000242 21 6 -0.000000003 -0.000002021 0.000003522 22 6 0.000000405 -0.000002735 -0.000001653 23 6 -0.000000077 0.000000959 -0.000000054 24 6 0.000000094 -0.000000298 -0.000001133 25 6 -0.000000344 0.000000097 0.000004867 26 6 0.000000211 -0.000001126 -0.000001395 27 6 -0.000000119 0.000001318 -0.000000588 28 6 0.000000130 -0.000000313 -0.000001202 29 6 -0.000000176 0.000002102 -0.000000301 30 6 -0.000000065 0.000001279 -0.000000602 31 6 -0.000000313 0.000002066 -0.000000284 32 1 0.000000288 -0.000001425 -0.000002091 33 1 0.000000057 -0.000001412 0.000001552 34 1 0.000000236 -0.000002580 0.000000851 35 1 -0.000000071 0.000002002 -0.000002400 36 1 0.000000014 0.000001487 -0.000002867 37 1 0.000000181 0.000000673 -0.000004049 38 1 -0.000000279 0.000001549 0.000001764 39 1 -0.000000358 0.000002890 0.000000521 40 1 0.000000226 -0.000001614 -0.000000567 41 1 -0.000000412 0.000003455 0.000000430 42 1 0.000000156 -0.000003134 0.000003047 43 1 0.000000536 -0.000003714 -0.000001706 44 1 -0.000000487 0.000001032 0.000005864 45 1 0.000000376 -0.000002371 -0.000001848 46 1 -0.000000192 0.000001936 -0.000000382 47 1 0.000000189 -0.000000972 -0.000001355 48 1 -0.000000389 0.000003355 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000011 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= -2.77D-11 DEPred=-3.67D-11 R= 7.56D-01 Trust test= 7.56D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00268 0.00367 0.00521 0.00567 Eigenvalues --- 0.00912 0.01031 0.01287 0.01515 0.01535 Eigenvalues --- 0.01647 0.01854 0.01957 0.02093 0.02110 Eigenvalues --- 0.02147 0.02156 0.02186 0.02190 0.02198 Eigenvalues --- 0.02203 0.02209 0.02220 0.02239 0.02263 Eigenvalues --- 0.02273 0.02281 0.02302 0.02365 0.02495 Eigenvalues --- 0.02513 0.02779 0.02806 0.02965 0.04093 Eigenvalues --- 0.04883 0.05162 0.05341 0.05629 0.05644 Eigenvalues --- 0.05713 0.05779 0.06293 0.06716 0.07063 Eigenvalues --- 0.07932 0.08320 0.08385 0.09267 0.12613 Eigenvalues --- 0.14332 0.14617 0.15836 0.15972 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16027 0.16071 0.16154 0.16284 0.17254 Eigenvalues --- 0.17819 0.19559 0.20453 0.21729 0.22028 Eigenvalues --- 0.22524 0.22783 0.23434 0.23981 0.24101 Eigenvalues --- 0.24419 0.24468 0.24905 0.24999 0.25171 Eigenvalues --- 0.25440 0.25857 0.26048 0.26967 0.27924 Eigenvalues --- 0.28173 0.29442 0.30252 0.30761 0.31695 Eigenvalues --- 0.32857 0.33218 0.33985 0.34379 0.34551 Eigenvalues --- 0.34569 0.34619 0.34833 0.35096 0.35196 Eigenvalues --- 0.35475 0.35487 0.35527 0.35616 0.35667 Eigenvalues --- 0.35733 0.35805 0.35971 0.36120 0.36269 Eigenvalues --- 0.37124 0.39850 0.40662 0.42255 0.42623 Eigenvalues --- 0.42938 0.43459 0.44562 0.46133 0.46243 Eigenvalues --- 0.46755 0.47034 0.47409 0.47556 0.47709 Eigenvalues --- 0.48243 0.48696 0.50573 0.50845 0.52538 Eigenvalues --- 0.53160 0.53359 0.54797 0.56895 0.60872 Eigenvalues --- 0.63835 0.66644 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.12555665D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99556 0.00444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 -0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 -0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 -0.00000 -0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 -0.00000 0.00000 0.00000 2.60868 R12 2.49837 0.00000 0.00000 -0.00000 -0.00000 2.49837 R13 2.49851 0.00000 0.00000 0.00000 0.00000 2.49851 R14 2.56121 -0.00000 -0.00000 0.00000 0.00000 2.56121 R15 2.18810 0.00000 -0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 -0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 -0.00000 -0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06958 -0.00000 -0.00000 0.00000 0.00000 2.06958 R22 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R27 2.06430 -0.00000 -0.00000 0.00000 0.00000 2.06430 R28 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 -0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 R32 2.58566 0.00000 -0.00000 -0.00000 -0.00000 2.58566 R33 2.78744 -0.00000 -0.00000 -0.00000 -0.00000 2.78744 R34 2.62057 -0.00000 -0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 -0.00000 -0.00000 -0.00000 2.64771 R41 2.64687 -0.00000 -0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R44 2.04963 -0.00000 0.00000 0.00000 0.00000 2.04963 R45 2.62071 -0.00000 -0.00000 -0.00000 -0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 -0.00000 0.00000 -0.00000 -0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 -0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 0.00000 0.00000 -0.00000 -0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 -0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 -0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 -0.00000 0.00000 0.00000 1.95084 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 -0.00000 -0.00000 1.92971 A12 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 -0.00000 -0.00000 1.91035 A14 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 -0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 -0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 -0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 -0.00000 0.00000 0.00000 1.92791 A22 1.89964 -0.00000 -0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 -0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 -0.00000 -0.00000 1.91169 A27 2.13291 0.00000 -0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 -0.00000 -0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 0.00000 -0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 -0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 -0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 -0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 -0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 -0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 -0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 -0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 -0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A55 2.13940 0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 -0.00000 -0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 -0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 0.00000 0.00000 2.11028 A59 2.25145 -0.00000 -0.00000 -0.00000 -0.00000 2.25145 A60 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A61 2.08237 -0.00000 -0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 -0.00000 -0.00000 -0.00000 2.11859 A64 2.08452 -0.00000 -0.00000 0.00000 0.00000 2.08452 A65 2.08008 -0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 -0.00000 -0.00000 -0.00000 2.00154 A67 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A68 2.15700 0.00000 0.00000 -0.00000 -0.00000 2.15700 A69 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10623 A70 2.09945 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A71 2.07742 0.00000 0.00000 0.00000 0.00000 2.07742 A72 2.10516 -0.00000 -0.00000 -0.00000 -0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 -0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 -0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 -0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A82 2.09099 0.00000 -0.00000 -0.00000 -0.00000 2.09099 A83 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 -0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 -0.00000 -0.00000 -0.00000 3.12620 D5 -2.89364 0.00000 0.00000 -0.00000 -0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 -0.00000 0.00000 0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 -0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 -0.00000 -0.00000 0.00000 0.00000 1.05555 D12 3.12570 -0.00000 -0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 -0.00000 0.00000 0.00000 1.96474 D14 -2.24208 0.00000 -0.00000 0.00000 0.00000 -2.24208 D15 -0.17193 -0.00000 -0.00000 0.00000 0.00000 -0.17193 D16 -0.02037 -0.00000 -0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 -0.00000 -0.00000 -3.01886 D19 0.12921 0.00000 0.00000 -0.00000 -0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D24 -0.00434 0.00000 -0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 -0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 -0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D30 -0.92123 0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23034 D32 -3.00302 0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83569 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 -0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 -0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 -0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 -0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 -0.00000 -0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 -0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 -0.00000 -0.00000 -0.00000 -2.94396 D43 1.25876 -0.00000 -0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 -0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 -0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 -0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 -0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 -0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 -0.00000 -0.00000 -0.00000 0.10377 D50 1.18535 0.00000 0.00000 0.00000 0.00000 1.18535 D51 -1.95413 0.00000 0.00000 0.00000 0.00000 -1.95413 D52 -0.93339 0.00000 -0.00000 0.00000 0.00000 -0.93339 D53 2.21033 -0.00000 -0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00000 -0.00000 1.86219 D64 -1.28075 -0.00000 0.00000 -0.00000 -0.00000 -1.28075 D65 -2.25825 -0.00000 0.00000 -0.00000 -0.00000 -2.25825 D66 0.88199 -0.00000 0.00000 -0.00000 -0.00000 0.88199 D67 -0.17274 -0.00000 0.00000 -0.00000 -0.00000 -0.17274 D68 2.96750 -0.00000 0.00000 -0.00000 -0.00000 2.96750 D69 0.00807 0.00000 0.00000 0.00000 0.00000 0.00807 D70 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 -0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 -0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 -0.00000 0.00000 0.00000 -3.13674 D81 0.00152 -0.00000 -0.00000 0.00000 0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 -0.00000 0.00000 0.00000 3.13395 D84 -0.00743 0.00000 -0.00000 0.00000 0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95472 -0.00000 0.00000 -0.00000 0.00000 -2.95472 D90 0.18703 -0.00000 0.00000 -0.00000 0.00000 0.18703 D91 0.19561 0.00000 0.00000 -0.00000 0.00000 0.19561 D92 -2.94583 -0.00000 0.00000 0.00000 0.00000 -2.94583 D93 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D94 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 -0.00000 0.00000 0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 -0.00000 -0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D100 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D102 0.02210 0.00000 0.00000 0.00000 0.00000 0.02210 D103 0.00836 0.00000 0.00000 0.00000 0.00000 0.00836 D104 -3.11965 0.00000 0.00000 0.00000 0.00000 -3.11965 D105 3.13474 0.00000 -0.00000 -0.00000 -0.00000 3.13474 D106 -0.00422 -0.00000 -0.00000 -0.00000 -0.00000 -0.00422 D107 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D108 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D109 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 -0.00000 -0.00000 -0.00000 3.12372 D112 -0.01112 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D120 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.208098D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7453 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7158 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3398 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4505 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3419 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2957 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3805 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3222 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3553 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5557 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0952 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3934 -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) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3683 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4011 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4007 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.399 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4382 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4119 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5111 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1755 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.603 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.7295 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7748 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7212 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6541 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2308 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5645 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0813 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4548 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.51 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1649 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6269 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4445 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0335 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5839 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8554 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4611 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8412 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.601 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4539 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9074 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5317 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.207 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1784 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6145 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7937 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5323 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9518 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0664 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8258 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6351 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9439 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1352 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9209 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8638 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3713 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7632 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8858 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1561 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9561 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7789 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9191 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3003 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0207 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1805 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7987 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4495 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7563 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7942 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.33 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5787 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0902 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0888 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9104 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9984 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.423 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.311 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.266 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.386 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4343 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1797 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.68 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.732 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5872 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6783 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2898 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0274 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6166 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9505 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4328 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5851 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5057 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9081 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6314 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.513 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8556 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3073 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8047 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8877 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9813 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9937 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3607 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.7089 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3635 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1179 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.7934 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.6826 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.9447 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5407 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8298 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4881 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.4787 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0896 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5713 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.4619 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.851 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.167 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2038 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9677 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4032 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2468 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8258 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0461 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6017 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2488 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4457 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9361 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4556 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4209 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.891 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7827 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4931 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.0601 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1569 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.8812 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.5656 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1901 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5342 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0874 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0065 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1953 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1314 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6768 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1215 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8146 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6539 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8557 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2082 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1762 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9453 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9153 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.9631 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.4791 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.6424 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.4712 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.8945 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.826 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.7126 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9217 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9903 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1453 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.489 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4424 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6958 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.3817 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3883 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5342 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8972 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.0253 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4625 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9742 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6538 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1421 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8908 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4068 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0058 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4782 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6927 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2034 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1743 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7219 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0874 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9004 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5622 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4256 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3145 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.113 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8318 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4043 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.2929 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.716 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.2078 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.7834 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.957 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0715 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1475 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8239 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9177 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0535 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0942 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9345 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5121 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2663 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4791 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7425 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6074 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2418 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3839 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7668 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2555 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8686 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9758 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6373 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0676 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8412 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9146 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0058 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0676 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8818 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5479 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2663 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.161 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9751 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9295 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752668 -1.558266 2.612194 2 9 0 -3.552798 -0.913476 1.744693 3 9 0 -6.942272 -0.983780 -1.480282 4 8 0 -0.784727 0.299799 -1.228685 5 7 0 -2.195086 2.003855 0.780038 6 7 0 1.567061 -1.040564 0.239579 7 7 0 -1.987674 2.740476 -0.330790 8 7 0 -3.818710 3.468483 0.763985 9 7 0 8.690407 0.793387 -1.725984 10 6 0 -1.505636 -0.182738 -0.121260 11 6 0 -0.868712 -1.542327 0.286351 12 6 0 -1.380653 0.832187 1.040503 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781414 -2.492655 -0.910481 15 6 0 0.496270 -1.355252 0.897793 16 6 0 -3.934130 -0.758531 0.456866 17 6 0 -3.422975 -0.244140 -1.802619 18 6 0 2.665675 -0.935738 1.068866 19 6 0 -5.270530 -0.961039 0.160298 20 6 0 -4.755762 -0.438708 -2.154003 21 6 0 -3.296033 2.440592 1.410780 22 6 0 2.411264 -1.178436 2.391192 23 6 0 -5.654890 -0.793806 -1.161580 24 6 0 3.970061 -0.574373 0.482549 25 6 0 -2.984945 3.607713 -0.295442 26 6 0 5.154755 -0.667894 1.224745 27 6 0 4.028578 -0.127870 -0.843747 28 6 0 6.371130 -0.314980 0.662387 29 6 0 5.240761 0.226029 -1.417019 30 6 0 6.415556 0.134385 -0.662841 31 6 0 7.675688 0.499453 -1.251998 32 1 0 -1.522903 -1.974270 1.051113 33 1 0 -0.335064 1.139781 1.120134 34 1 0 -1.708665 0.407014 1.988989 35 1 0 -0.118684 -2.072787 -1.667808 36 1 0 -1.769875 -2.649079 -1.348402 37 1 0 -0.384393 -3.458550 -0.591161 38 1 0 -1.020718 1.236766 -1.346070 39 1 0 -2.697589 0.027148 -2.560605 40 1 0 -5.980163 -1.235956 0.930337 41 1 0 -5.099535 -0.319845 -3.174290 42 1 0 -3.663232 1.988294 2.321568 43 1 0 3.089880 -1.147481 3.230600 44 1 0 -3.107212 4.364431 -1.056861 45 1 0 5.132896 -1.030743 2.246632 46 1 0 3.110555 -0.060597 -1.415548 47 1 0 7.286370 -0.390452 1.238552 48 1 0 5.283786 0.573880 -2.443017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973404 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681584 3.079493 4.869736 7 N 5.886408 4.484262 6.303924 2.865344 1.348914 8 N 7.041419 4.498230 5.883538 4.818334 2.186676 9 N 9.346538 12.839589 15.735290 9.501005 11.235628 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568688 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954204 4.150220 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816033 3.380414 5.777510 4.225686 1.341887 22 C 1.715825 6.004848 10.124962 5.050054 5.825912 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635536 11.095014 5.128402 6.689155 25 C 7.007955 4.992571 6.176253 4.080955 2.086359 26 C 4.700654 8.726519 12.399800 6.498707 7.833018 27 C 4.972037 8.049501 11.022582 4.847575 6.776055 28 C 6.075740 10.000696 13.501296 7.427004 8.875296 29 C 6.289773 9.413903 12.243118 6.028882 7.954844 30 C 6.757161 10.308361 13.429448 7.224376 8.928604 31 C 8.191117 11.707067 14.694790 8.462802 10.189434 32 H 2.790744 2.393075 6.062887 3.303600 4.043610 33 H 3.269382 3.867784 7.411267 2.534702 2.078935 34 H 3.210743 2.281272 6.431236 3.349415 2.061084 35 H 4.398000 4.978183 6.912486 2.503120 5.188681 36 H 4.820727 3.969681 5.435467 3.111387 5.134282 37 H 3.894287 4.687473 7.065465 3.833001 5.915798 38 H 5.159937 4.537377 6.325634 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914048 40 H 6.947197 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671218 2.960617 5.834329 4.872484 2.128852 43 H 2.452291 6.810863 11.084371 6.082139 6.623219 44 H 7.964859 5.991958 6.594720 4.684516 3.127058 45 H 4.426998 8.700975 12.637317 6.990453 8.065916 46 H 4.901565 7.423934 10.095335 3.916379 6.101834 47 H 6.777902 10.863577 14.498219 8.467958 9.789839 48 H 7.115633 9.891125 12.362429 6.194882 8.268399 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613729 10.943451 13.032041 0.000000 10 C 3.210535 2.970091 4.411960 10.367606 0.000000 11 C 2.487357 4.469377 5.834281 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444195 1.547703 13 C 4.646529 3.294972 4.151356 11.792917 1.531801 14 C 2.991077 5.401551 6.896678 10.058753 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239728 12.905512 2.561904 17 C 5.450259 3.624128 4.530744 12.157975 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838513 4.971873 4.700307 14.196613 3.854796 20 C 6.787456 4.592780 4.965770 13.509283 3.841990 21 C 6.094247 2.198818 1.322156 12.499093 3.526263 22 C 2.315410 6.489816 7.940671 7.763173 4.758774 23 C 7.360755 5.160410 5.024586 14.443867 4.321109 24 C 2.459833 6.866174 8.780026 5.387955 5.522791 25 C 6.527901 1.322082 1.355335 12.094657 4.072618 26 C 3.739115 8.065418 9.891663 4.831458 6.812335 27 C 2.840013 6.684745 8.780575 4.833188 5.581444 28 C 4.876916 8.954988 10.870039 3.508824 7.916756 29 C 4.224293 7.729981 9.866322 3.509617 6.881857 30 C 5.069790 8.804330 10.857820 2.596056 7.946015 31 C 6.473930 9.962498 12.041616 1.157893 9.275810 32 H 3.328404 4.935027 5.914113 10.940014 2.141108 33 H 3.024461 2.720022 4.205412 9.469926 2.158785 34 H 3.985762 3.302160 3.914782 11.049480 2.200495 35 H 2.746880 5.333689 7.092919 9.263823 2.808511 36 H 4.030403 5.489104 6.788554 11.018650 2.767406 37 H 3.216359 6.408293 7.849506 10.085574 3.494129 38 H 3.794354 2.055952 4.154715 9.728662 1.936569 39 H 5.212321 3.583044 4.914529 11.444220 2.723089 40 H 7.581288 5.774290 5.179894 15.046592 4.715562 41 H 7.524456 5.209101 5.612660 13.910405 4.717616 42 H 6.392544 3.226186 2.154345 13.054611 3.916121 43 H 3.358067 7.319922 8.667176 7.726616 5.769269 44 H 7.262476 2.101851 2.150449 12.344387 4.910921 45 H 4.091886 8.459770 10.127810 5.636047 7.099023 46 H 2.466202 5.917317 8.075858 5.653354 4.795760 47 H 5.842182 9.913296 11.766028 3.487301 8.898967 48 H 4.859711 7.875897 10.075665 3.488178 7.215211 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449470 4.862569 5.827116 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390098 22 C 3.914207 4.499512 6.159344 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560564 7.016720 5.310071 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178486 26 C 6.158521 6.707887 8.314625 6.567119 4.720259 27 C 5.221232 5.807916 7.019531 5.360288 4.125122 28 C 7.352761 7.845324 9.418980 7.640357 5.970893 29 C 6.584392 7.088721 8.293275 6.626795 5.510808 30 C 7.534779 8.010567 9.409040 7.665444 6.300202 31 C 8.918641 9.347919 10.717411 8.977300 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334329 6.881248 8.582122 6.861750 4.839728 46 H 4.574554 5.196172 6.166642 4.617079 3.723193 47 H 8.290891 8.755077 10.407613 8.609689 6.866762 48 H 7.055566 7.524386 8.543938 6.966990 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398751 4.189252 6.859918 4.127158 4.809247 22 C 6.646952 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159354 7.377926 5.128849 4.792032 26 C 9.121715 9.106149 2.508298 10.483585 10.473148 27 C 8.092840 7.513893 2.483595 9.390191 8.886958 28 C 10.316848 10.099790 3.779016 11.670378 11.478462 29 C 9.415914 8.685048 3.763030 10.695059 10.045671 30 C 10.448304 9.911562 4.266800 11.766142 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499389 32 H 2.764989 3.840236 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942549 4.211787 4.667382 4.231142 5.211951 35 H 4.560608 3.778950 4.066315 5.578483 4.940557 36 H 3.393695 2.953436 5.334119 4.168961 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858734 4.913368 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330998 4.695786 7.083381 3.994128 5.207178 43 H 7.561852 8.280495 2.213115 8.908309 9.542034 44 H 5.405544 4.679187 8.120143 5.875546 5.195343 45 H 9.245990 9.498321 2.735569 10.610792 10.839818 46 H 7.322611 6.547559 2.671348 8.575352 7.909945 47 H 11.253717 11.133742 4.655852 12.616019 12.510984 48 H 9.754723 8.768520 4.633225 10.978470 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828750 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921348 2.537254 9.766832 0.000000 25 C 2.090488 7.697032 5.220361 8.152743 0.000000 26 C 9.006282 3.024565 11.070629 1.401107 9.319147 27 C 8.082687 3.766195 9.711542 1.400661 7.965220 28 C 10.080045 4.406229 12.172973 2.421726 10.190245 29 C 9.261619 4.947833 10.946256 2.421504 8.964149 30 C 10.194776 5.204322 12.116350 2.791899 10.028380 31 C 11.455875 6.618330 13.393469 4.230062 11.145644 32 H 4.771201 4.231647 4.833510 5.696985 5.925311 33 H 3.247141 3.812091 6.102912 4.677493 3.887983 34 H 2.643767 4.432746 5.190447 5.956544 4.134245 35 H 6.320115 4.865797 5.704528 4.856657 6.508988 36 H 5.987236 5.799075 4.309325 6.372100 6.460075 37 H 6.876431 4.680711 5.933328 5.332224 7.535410 38 H 3.771800 5.619505 5.062886 5.615332 3.253213 39 H 4.685589 7.216240 3.372961 7.353923 4.246644 40 H 4.577377 8.517832 2.162733 9.982243 5.825375 41 H 5.647610 9.387431 2.141042 9.782373 5.308952 42 H 1.081177 6.850732 4.882530 8.259323 3.151401 43 H 7.547576 1.079854 9.792208 2.941930 8.482237 44 H 3.134655 8.547867 5.754046 8.766377 1.080431 45 H 9.153997 2.729467 11.315846 2.161584 9.689002 46 H 7.435620 4.028627 8.799723 2.146040 7.201823 47 H 10.955900 5.071110 13.168126 3.406358 11.128269 48 H 9.589038 5.889954 11.098076 3.406361 9.065767 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528622 8.390661 33 H 5.780722 4.950266 6.877419 6.193699 7.054125 34 H 6.988994 6.420783 8.219746 7.741329 8.550409 35 H 6.176548 4.654198 7.115994 5.837045 6.969781 36 H 7.648313 6.342967 8.704438 7.577597 8.672886 37 H 6.462774 5.534578 7.555826 6.774993 7.691140 38 H 6.955091 5.254517 7.815448 6.342929 7.548524 39 H 8.744786 6.943555 9.630493 8.022764 9.309266 40 H 11.153286 10.224976 12.388480 11.556670 12.572585 41 H 11.163472 9.422883 12.095299 10.502747 11.794533 42 H 9.274440 8.582617 10.428152 9.816501 10.673595 43 H 2.918418 4.303611 4.249161 5.302187 5.278463 44 H 9.939322 8.434790 10.709419 9.324416 10.427447 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379091 3.333623 0.000000 34 H 9.928676 2.566054 1.782873 0.000000 35 H 8.218366 3.061711 4.259112 4.695702 0.000000 36 H 9.956968 2.504803 4.744240 4.525663 1.777798 37 H 9.003744 2.489249 4.906691 4.832542 1.774855 38 H 8.728113 4.038494 2.561580 3.504908 3.445334 39 H 10.466155 4.293026 4.513017 4.671303 3.443482 40 H 13.937593 4.519609 6.127585 4.697424 6.465879 41 H 12.944990 5.777841 6.578204 6.219788 5.491008 42 H 11.981574 4.679420 3.638698 2.536017 6.706066 43 H 6.620854 5.168318 4.627729 5.194621 5.928362 44 H 11.456311 6.865327 4.777288 5.185970 7.123366 45 H 4.587778 6.827823 5.989888 6.995747 6.632329 46 H 4.602265 5.587083 4.443296 5.918987 3.813204 47 H 2.673263 8.952481 7.774438 9.061444 8.130929 48 H 2.673062 8.064306 6.677406 8.280392 6.065680 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991603 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209566 6.993060 4.582493 5.349222 4.207075 43 H 6.843922 5.658399 6.597542 8.271192 9.357603 44 H 7.145823 8.296364 3.770860 4.608802 6.600541 45 H 7.949310 6.662417 7.477705 9.249063 11.192624 46 H 5.524794 4.943720 4.330750 5.920591 9.461808 47 H 9.685520 8.461779 8.850753 10.690530 13.297022 48 H 7.831971 7.198480 6.433466 8.000943 11.896704 41 42 43 44 45 41 H 0.000000 42 H 6.131470 0.000000 43 H 10.429483 7.500929 0.000000 44 H 5.513193 4.167609 9.336351 0.000000 45 H 11.601483 9.300111 2.270624 10.388472 0.000000 46 H 8.400355 8.003010 4.771627 7.640037 4.294486 47 H 13.148719 11.257226 4.706578 11.657804 2.462449 48 H 10.447337 10.234791 6.321885 9.311206 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96888 -25.28748 -25.27444 -19.64754 -14.86463 Alpha occ. eigenvalues -- -14.80400 -14.77363 -14.77171 -14.76393 -10.65567 Alpha occ. eigenvalues -- -10.65117 -10.63794 -10.62904 -10.62766 -10.60845 Alpha occ. eigenvalues -- -10.60815 -10.60103 -10.60006 -10.59834 -10.59248 Alpha occ. eigenvalues -- -10.58519 -10.58096 -10.57895 -10.57772 -10.57500 Alpha occ. eigenvalues -- -10.57316 -10.57153 -10.57130 -10.56672 -10.56524 Alpha occ. eigenvalues -- -10.54144 -8.31515 -6.23484 -6.23263 -6.23081 Alpha occ. eigenvalues -- -1.38399 -1.37502 -1.21510 -1.16343 -1.08965 Alpha occ. eigenvalues -- -1.02469 -1.02271 -0.98833 -0.98511 -0.96038 Alpha occ. eigenvalues -- -0.93010 -0.90619 -0.89889 -0.87216 -0.86600 Alpha occ. eigenvalues -- -0.86423 -0.84354 -0.82294 -0.76592 -0.74430 Alpha occ. eigenvalues -- -0.73089 -0.72693 -0.72453 -0.71386 -0.69264 Alpha occ. eigenvalues -- -0.68569 -0.67033 -0.65534 -0.63896 -0.62983 Alpha occ. eigenvalues -- -0.62422 -0.61759 -0.60679 -0.59606 -0.58123 Alpha occ. eigenvalues -- -0.57695 -0.57228 -0.56649 -0.55556 -0.54684 Alpha occ. eigenvalues -- -0.54071 -0.53763 -0.52844 -0.52382 -0.51361 Alpha occ. eigenvalues -- -0.51077 -0.50814 -0.50451 -0.50120 -0.49385 Alpha occ. eigenvalues -- -0.48469 -0.47533 -0.47160 -0.46878 -0.46154 Alpha occ. eigenvalues -- -0.44940 -0.44673 -0.43974 -0.43399 -0.43140 Alpha occ. eigenvalues -- -0.42949 -0.42838 -0.42223 -0.41931 -0.41302 Alpha occ. eigenvalues -- -0.40076 -0.39694 -0.37338 -0.36433 -0.35704 Alpha occ. eigenvalues -- -0.35451 -0.34298 -0.34120 -0.33319 -0.32603 Alpha occ. eigenvalues -- -0.31981 -0.30536 -0.27982 Alpha virt. eigenvalues -- -0.03332 0.00393 0.01465 0.01873 0.02740 Alpha virt. eigenvalues -- 0.03934 0.04776 0.07965 0.08025 0.08808 Alpha virt. eigenvalues -- 0.12073 0.12600 0.13399 0.14343 0.15112 Alpha virt. eigenvalues -- 0.15648 0.16076 0.16919 0.17586 0.18327 Alpha virt. eigenvalues -- 0.18628 0.19003 0.19082 0.19634 0.20371 Alpha virt. eigenvalues -- 0.20970 0.21048 0.21367 0.22299 0.22828 Alpha virt. eigenvalues -- 0.22969 0.23430 0.24369 0.24602 0.24966 Alpha virt. eigenvalues -- 0.25514 0.25918 0.26363 0.27273 0.28705 Alpha virt. eigenvalues -- 0.29215 0.29438 0.29825 0.30890 0.31409 Alpha virt. eigenvalues -- 0.32835 0.33536 0.33830 0.34468 0.36167 Alpha virt. eigenvalues -- 0.36791 0.37105 0.38176 0.39321 0.40800 Alpha virt. eigenvalues -- 0.41519 0.41989 0.42776 0.44373 0.44577 Alpha virt. eigenvalues -- 0.47560 0.47786 0.48561 0.49557 0.52429 Alpha virt. eigenvalues -- 0.52836 0.53984 0.54172 0.54883 0.55820 Alpha virt. eigenvalues -- 0.55922 0.56152 0.56667 0.57213 0.57994 Alpha virt. eigenvalues -- 0.58241 0.58866 0.59115 0.59324 0.60341 Alpha virt. eigenvalues -- 0.60542 0.61508 0.61851 0.62432 0.62531 Alpha virt. eigenvalues -- 0.62792 0.63158 0.63748 0.63933 0.64433 Alpha virt. eigenvalues -- 0.65483 0.65647 0.66276 0.66492 0.67486 Alpha virt. eigenvalues -- 0.67883 0.69274 0.69720 0.70181 0.70241 Alpha virt. eigenvalues -- 0.70469 0.70757 0.71154 0.71512 0.72445 Alpha virt. eigenvalues -- 0.73184 0.74590 0.75337 0.76409 0.76987 Alpha virt. eigenvalues -- 0.77473 0.78095 0.78864 0.79542 0.80531 Alpha virt. eigenvalues -- 0.81127 0.81931 0.82697 0.82968 0.83217 Alpha virt. eigenvalues -- 0.83486 0.84080 0.84255 0.85001 0.85548 Alpha virt. eigenvalues -- 0.86428 0.87080 0.87372 0.87808 0.88177 Alpha virt. eigenvalues -- 0.88757 0.88996 0.89306 0.90178 0.90733 Alpha virt. eigenvalues -- 0.91317 0.91430 0.92379 0.92441 0.92774 Alpha virt. eigenvalues -- 0.93428 0.93864 0.94780 0.95038 0.95445 Alpha virt. eigenvalues -- 0.96483 0.97798 0.97969 0.99066 0.99743 Alpha virt. eigenvalues -- 0.99989 1.00836 1.01966 1.02398 1.03264 Alpha virt. eigenvalues -- 1.03822 1.04205 1.04884 1.05852 1.06736 Alpha virt. eigenvalues -- 1.07940 1.08583 1.09045 1.10843 1.12659 Alpha virt. eigenvalues -- 1.14073 1.15367 1.16483 1.17181 1.18442 Alpha virt. eigenvalues -- 1.19085 1.19845 1.20785 1.21073 1.21571 Alpha virt. eigenvalues -- 1.23004 1.23844 1.25365 1.27077 1.27262 Alpha virt. eigenvalues -- 1.27855 1.28654 1.29058 1.29903 1.31465 Alpha virt. eigenvalues -- 1.32023 1.32625 1.34278 1.35353 1.36719 Alpha virt. eigenvalues -- 1.37044 1.37794 1.38903 1.39562 1.41000 Alpha virt. eigenvalues -- 1.41580 1.42073 1.42300 1.42939 1.43306 Alpha virt. eigenvalues -- 1.43624 1.43714 1.44194 1.45049 1.45753 Alpha virt. eigenvalues -- 1.47716 1.48193 1.48756 1.49219 1.49303 Alpha virt. eigenvalues -- 1.50269 1.51552 1.52438 1.53839 1.54499 Alpha virt. eigenvalues -- 1.55753 1.56724 1.57154 1.57778 1.58714 Alpha virt. eigenvalues -- 1.61112 1.63321 1.65574 1.65828 1.66963 Alpha virt. eigenvalues -- 1.68098 1.70311 1.71435 1.72229 1.74153 Alpha virt. eigenvalues -- 1.76089 1.76930 1.78730 1.78765 1.79762 Alpha virt. eigenvalues -- 1.80637 1.80809 1.81931 1.82323 1.83809 Alpha virt. eigenvalues -- 1.84366 1.84804 1.85389 1.85739 1.86214 Alpha virt. eigenvalues -- 1.87323 1.87641 1.89020 1.89741 1.90310 Alpha virt. eigenvalues -- 1.90977 1.91431 1.92836 1.94388 1.95802 Alpha virt. eigenvalues -- 1.95974 1.96761 1.96920 1.97418 1.97565 Alpha virt. eigenvalues -- 1.98195 1.98358 1.99771 2.00136 2.00965 Alpha virt. eigenvalues -- 2.01155 2.01475 2.02691 2.03191 2.04228 Alpha virt. eigenvalues -- 2.04935 2.05227 2.05867 2.07840 2.09044 Alpha virt. eigenvalues -- 2.09104 2.09763 2.10334 2.10820 2.11761 Alpha virt. eigenvalues -- 2.12829 2.13474 2.14118 2.14437 2.15813 Alpha virt. eigenvalues -- 2.16381 2.16757 2.18758 2.19603 2.20074 Alpha virt. eigenvalues -- 2.21861 2.22245 2.24483 2.24997 2.26160 Alpha virt. eigenvalues -- 2.26994 2.27932 2.28223 2.28894 2.29451 Alpha virt. eigenvalues -- 2.30395 2.30573 2.31100 2.32076 2.32162 Alpha virt. eigenvalues -- 2.33116 2.34389 2.34476 2.36065 2.36367 Alpha virt. eigenvalues -- 2.38286 2.38456 2.38678 2.40293 2.40870 Alpha virt. eigenvalues -- 2.41908 2.42286 2.42881 2.43683 2.44193 Alpha virt. eigenvalues -- 2.44733 2.46543 2.47476 2.48060 2.49087 Alpha virt. eigenvalues -- 2.50164 2.51038 2.51664 2.51974 2.53022 Alpha virt. eigenvalues -- 2.53537 2.55129 2.55713 2.55915 2.57502 Alpha virt. eigenvalues -- 2.58613 2.59423 2.59910 2.60383 2.60640 Alpha virt. eigenvalues -- 2.60896 2.61341 2.62157 2.63521 2.64282 Alpha virt. eigenvalues -- 2.64682 2.66289 2.66750 2.67430 2.67946 Alpha virt. eigenvalues -- 2.68529 2.70141 2.70828 2.71087 2.71430 Alpha virt. eigenvalues -- 2.73782 2.74740 2.76486 2.77101 2.78065 Alpha virt. eigenvalues -- 2.78315 2.79554 2.81084 2.81719 2.84152 Alpha virt. eigenvalues -- 2.84764 2.85875 2.86019 2.87643 2.89591 Alpha virt. eigenvalues -- 2.90526 2.92273 2.92458 2.94185 2.96123 Alpha virt. eigenvalues -- 2.98256 2.98893 3.02582 3.05533 3.05857 Alpha virt. eigenvalues -- 3.06103 3.08355 3.10776 3.11374 3.13151 Alpha virt. eigenvalues -- 3.16190 3.18104 3.19634 3.20047 3.20075 Alpha virt. eigenvalues -- 3.22221 3.24066 3.26394 3.29608 3.30415 Alpha virt. eigenvalues -- 3.35363 3.35722 3.37412 3.39215 3.45144 Alpha virt. eigenvalues -- 3.45454 3.46193 3.46964 3.49745 3.50970 Alpha virt. eigenvalues -- 3.51739 3.55604 3.57460 3.77436 3.82030 Alpha virt. eigenvalues -- 3.82718 4.00983 4.04287 4.06939 4.09822 Alpha virt. eigenvalues -- 4.10259 4.11713 4.15071 4.16667 4.16982 Alpha virt. eigenvalues -- 4.18541 4.20118 4.24847 4.29428 4.33523 Alpha virt. eigenvalues -- 4.37921 4.38296 4.42956 4.43637 4.45090 Alpha virt. eigenvalues -- 4.45694 4.50033 4.53311 4.61705 4.64823 Alpha virt. eigenvalues -- 4.65228 4.77147 4.87919 4.91559 5.32409 Alpha virt. eigenvalues -- 5.76319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328476 -0.000094 -0.000000 0.000089 0.000116 -0.089441 2 F -0.000094 9.117394 -0.000001 0.000016 -0.001484 -0.000001 3 F -0.000000 -0.000001 9.096009 0.000000 -0.000000 -0.000000 4 O 0.000089 0.000016 0.000000 8.248488 -0.004331 0.002744 5 N 0.000116 -0.001484 -0.000000 -0.004331 6.798786 0.000009 6 N -0.089441 -0.000001 -0.000000 0.002744 0.000009 6.893761 7 N -0.000002 -0.000007 -0.000000 -0.013020 0.261451 0.000002 8 N 0.000000 0.000024 -0.000000 -0.000009 -0.084027 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003988 0.001336 0.000000 0.227510 -0.044087 -0.003548 11 C -0.062118 -0.005687 -0.000000 -0.066655 0.003839 -0.064838 12 C 0.003764 -0.001180 -0.000000 -0.049504 0.232879 -0.003011 13 C -0.000242 -0.061308 0.000035 -0.061245 -0.015981 0.000004 14 C 0.003389 0.000088 -0.000000 -0.003005 -0.000093 -0.006104 15 C 0.316664 -0.000001 0.000000 -0.002641 0.000455 0.456511 16 C -0.000059 0.269452 0.003202 0.003062 0.000488 -0.000001 17 C 0.000004 0.002853 0.003128 -0.006783 0.000368 0.000003 18 C -0.084361 0.000000 0.000000 0.000310 -0.000005 0.437471 19 C -0.000001 -0.039629 -0.039244 -0.000047 0.000034 0.000000 20 C -0.000000 -0.000009 -0.042303 0.000924 0.000016 0.000000 21 C -0.000003 0.000707 0.000000 -0.000173 0.382565 -0.000000 22 C 0.323285 0.000000 0.000000 -0.000013 -0.000001 -0.117581 23 C -0.000000 0.002388 0.285610 -0.000017 0.000021 0.000000 24 C 0.003852 0.000000 -0.000000 0.000020 -0.000000 -0.070667 25 C 0.000000 -0.000001 0.000000 0.000163 -0.118954 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.004807 27 C 0.000110 -0.000000 0.000000 -0.000084 0.000000 -0.008414 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000738 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001056 0.010797 0.000000 0.003155 0.000014 0.003766 33 H -0.002122 0.000194 0.000000 -0.000425 -0.036960 0.001439 34 H 0.001933 0.008598 0.000000 0.003522 -0.033099 0.000184 35 H 0.000208 -0.000002 -0.000000 0.006644 -0.000002 0.007151 36 H -0.000161 0.000006 0.000000 -0.000376 -0.000001 0.000279 37 H 0.000836 -0.000000 0.000000 0.000204 0.000001 -0.000321 38 H 0.000006 0.000002 0.000000 0.292458 -0.006171 -0.000005 39 H -0.000000 -0.000019 -0.000021 0.016381 0.000040 -0.000000 40 H 0.000000 -0.000741 -0.001770 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001155 0.000003 -0.000001 0.000000 42 H -0.000000 0.001552 -0.000000 -0.000000 -0.043093 -0.000000 43 H -0.029298 0.000000 -0.000000 -0.000000 0.000000 0.003870 44 H 0.000000 -0.000000 0.000000 0.000003 0.004923 -0.000000 45 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000097 -0.000000 -0.000000 0.000359 -0.000000 0.013956 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003988 -0.062118 0.003764 2 F -0.000007 0.000024 0.000000 0.001336 -0.005687 -0.001180 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013020 -0.000009 -0.000000 0.227510 -0.066655 -0.049504 5 N 0.261451 -0.084027 0.000000 -0.044087 0.003839 0.232879 6 N 0.000002 0.000000 -0.000000 -0.003548 -0.064838 -0.003011 7 N 6.846721 -0.068668 -0.000000 -0.000249 0.000073 -0.058295 8 N -0.068668 6.761561 0.000000 -0.000122 0.000000 0.005386 9 N -0.000000 0.000000 6.712222 -0.000000 0.000000 0.000000 10 C -0.000249 -0.000122 -0.000000 4.934921 0.354692 0.339080 11 C 0.000073 0.000000 0.000000 0.354692 5.124506 -0.054752 12 C -0.058295 0.005386 0.000000 0.339080 -0.054752 5.028699 13 C -0.001159 -0.000781 -0.000000 0.284266 -0.069595 -0.072251 14 C -0.000001 0.000000 -0.000000 -0.045519 0.357946 0.005477 15 C -0.000018 -0.000000 0.000000 -0.044487 0.319244 -0.008540 16 C 0.000078 -0.000309 0.000000 -0.047516 0.001194 -0.005147 17 C 0.000828 -0.000134 -0.000000 -0.041893 -0.004058 0.004177 18 C 0.000000 -0.000000 -0.000000 0.000311 0.004822 -0.000145 19 C -0.000002 -0.000036 0.000000 0.005343 0.000136 -0.000126 20 C -0.000094 0.000023 0.000000 0.005434 -0.000075 -0.000080 21 C -0.111178 0.508395 0.000000 -0.002373 -0.000007 -0.035695 22 C 0.000000 -0.000000 -0.000000 0.000067 0.002736 -0.000277 23 C 0.000007 -0.000003 0.000000 -0.000053 -0.000002 0.000001 24 C 0.000000 0.000000 0.000012 -0.000003 -0.000083 0.000010 25 C 0.468894 0.459848 0.000000 0.000496 0.000008 0.008331 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000095 -0.000001 -0.000018 0.000000 28 C -0.000000 -0.000000 0.000426 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000443 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.099334 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.896128 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034171 0.387791 -0.004988 33 H 0.000360 -0.000200 -0.000000 -0.037898 -0.008372 0.383430 34 H 0.004008 0.000255 0.000000 -0.028105 -0.001811 0.374550 35 H 0.000001 0.000000 -0.000000 -0.007846 -0.032731 0.000235 36 H 0.000000 -0.000000 0.000000 -0.007120 -0.033465 0.000060 37 H 0.000000 0.000000 0.000000 0.004704 -0.031698 -0.000070 38 H 0.042097 0.000208 -0.000000 -0.031088 0.006755 -0.007187 39 H -0.000052 -0.000002 -0.000000 -0.011907 -0.000112 0.000507 40 H 0.000000 -0.000000 0.000000 -0.000082 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002666 -0.027070 0.000000 -0.000020 0.000008 0.001589 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000033 0.000000 44 H -0.047081 -0.039911 -0.000000 0.000005 0.000000 -0.000130 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000056 -0.000000 47 H -0.000000 -0.000000 0.000552 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000539 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000242 0.003389 0.316664 -0.000059 0.000004 -0.084361 2 F -0.061308 0.000088 -0.000001 0.269452 0.002853 0.000000 3 F 0.000035 -0.000000 0.000000 0.003202 0.003128 0.000000 4 O -0.061245 -0.003005 -0.002641 0.003062 -0.006783 0.000310 5 N -0.015981 -0.000093 0.000455 0.000488 0.000368 -0.000005 6 N 0.000004 -0.006104 0.456511 -0.000001 0.000003 0.437471 7 N -0.001159 -0.000001 -0.000018 0.000078 0.000828 0.000000 8 N -0.000781 0.000000 -0.000000 -0.000309 -0.000134 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.284266 -0.045519 -0.044487 -0.047516 -0.041893 0.000311 11 C -0.069595 0.357946 0.319244 0.001194 -0.004058 0.004822 12 C -0.072251 0.005477 -0.008540 -0.005147 0.004177 -0.000145 13 C 5.219625 -0.012034 0.006076 0.445931 0.517740 0.000012 14 C -0.012034 4.963344 -0.054426 -0.000833 0.000327 0.000275 15 C 0.006076 -0.054426 5.136093 0.000136 -0.000138 -0.071010 16 C 0.445931 -0.000833 0.000136 4.620365 -0.019812 -0.000000 17 C 0.517740 0.000327 -0.000138 -0.019812 4.933732 -0.000000 18 C 0.000012 0.000275 -0.071010 -0.000000 -0.000000 4.709902 19 C -0.080761 -0.000040 -0.000000 0.468568 -0.037242 0.000000 20 C -0.042884 -0.000026 0.000002 -0.034451 0.462359 -0.000000 21 C 0.003025 -0.000000 -0.000006 0.003881 -0.000163 0.000000 22 C -0.000001 -0.000060 -0.070945 0.000000 -0.000000 0.522677 23 C -0.029272 0.000016 0.000000 -0.005231 -0.013764 0.000000 24 C 0.000000 -0.000011 0.013614 0.000000 -0.000000 0.341136 25 C 0.000888 0.000000 0.000000 0.000017 0.000808 -0.000000 26 C 0.000000 -0.000000 -0.000075 -0.000000 -0.000000 -0.048750 27 C -0.000000 -0.000006 -0.000171 0.000000 0.000000 -0.040022 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006545 29 C -0.000000 -0.000000 -0.000019 0.000000 0.000000 0.006725 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000589 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000003 32 H -0.010945 -0.032108 -0.037077 0.001209 0.000177 -0.000097 33 H 0.006132 -0.000163 0.003728 0.000125 -0.000083 0.001064 34 H -0.004110 -0.000039 0.000643 0.001381 -0.000475 -0.000013 35 H -0.000481 0.395789 -0.010124 -0.000017 0.000436 0.000101 36 H 0.007242 0.385634 0.005921 0.000588 0.001433 -0.000003 37 H 0.000065 0.389440 -0.002139 0.000035 0.000005 -0.000082 38 H -0.000067 -0.000073 -0.000045 0.000105 0.000592 -0.000001 39 H -0.037151 0.000377 -0.000023 0.004515 0.373718 -0.000000 40 H 0.005153 0.000000 -0.000000 -0.026144 -0.000176 -0.000000 41 H 0.003429 -0.000001 -0.000000 0.000308 -0.028974 -0.000000 42 H -0.000008 -0.000000 0.000001 -0.000136 -0.000009 -0.000000 43 H -0.000000 0.000001 0.002234 -0.000000 0.000000 -0.004783 44 H 0.000011 0.000000 -0.000000 0.000001 0.000015 0.000000 45 H 0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.010513 46 H 0.000000 0.000003 -0.000305 -0.000000 0.000000 -0.010425 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000163 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000160 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.323285 -0.000000 0.003852 2 F -0.039629 -0.000009 0.000707 0.000000 0.002388 0.000000 3 F -0.039244 -0.042303 0.000000 0.000000 0.285610 -0.000000 4 O -0.000047 0.000924 -0.000173 -0.000013 -0.000017 0.000020 5 N 0.000034 0.000016 0.382565 -0.000001 0.000021 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.117581 0.000000 -0.070667 7 N -0.000002 -0.000094 -0.111178 0.000000 0.000007 0.000000 8 N -0.000036 0.000023 0.508395 -0.000000 -0.000003 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005343 0.005434 -0.002373 0.000067 -0.000053 -0.000003 11 C 0.000136 -0.000075 -0.000007 0.002736 -0.000002 -0.000083 12 C -0.000126 -0.000080 -0.035695 -0.000277 0.000001 0.000010 13 C -0.080761 -0.042884 0.003025 -0.000001 -0.029272 0.000000 14 C -0.000040 -0.000026 -0.000000 -0.000060 0.000016 -0.000011 15 C -0.000000 0.000002 -0.000006 -0.070945 0.000000 0.013614 16 C 0.468568 -0.034451 0.003881 0.000000 -0.005231 0.000000 17 C -0.037242 0.462359 -0.000163 -0.000000 -0.013764 -0.000000 18 C 0.000000 -0.000000 0.000000 0.522677 0.000000 0.341136 19 C 5.190099 -0.086164 0.000183 0.000000 0.472222 0.000000 20 C -0.086164 5.042065 0.000037 0.000000 0.521495 -0.000000 21 C 0.000183 0.000037 4.701812 0.000000 -0.000101 -0.000000 22 C 0.000000 0.000000 0.000000 5.434614 -0.000000 -0.076188 23 C 0.472222 0.521495 -0.000101 -0.000000 4.471613 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076188 -0.000000 4.828375 25 C -0.000022 -0.000026 -0.124170 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019071 0.000000 0.551495 27 C -0.000000 0.000000 0.000000 0.012342 -0.000000 0.502356 28 C -0.000000 0.000000 0.000000 0.000199 -0.000000 -0.028521 29 C -0.000000 0.000000 0.000000 -0.000220 0.000000 -0.030744 30 C 0.000000 -0.000000 -0.000000 -0.000002 0.000000 -0.025110 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001084 32 H 0.000161 0.000031 -0.000016 0.000090 -0.000024 0.000003 33 H 0.000003 0.000001 0.002127 -0.000076 -0.000000 -0.000019 34 H 0.000331 0.000005 -0.001846 -0.000069 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000028 -0.000000 -0.000030 36 H -0.000123 0.000004 0.000000 0.000002 -0.000008 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000053 -0.000000 0.000001 38 H 0.000006 -0.000065 0.000896 0.000001 -0.000006 -0.000001 39 H 0.000249 -0.026836 -0.000002 0.000000 0.002807 -0.000000 40 H 0.361216 0.005168 0.000009 0.000000 -0.026363 -0.000000 41 H 0.005431 0.372200 0.000000 0.000000 -0.031878 -0.000000 42 H -0.000040 0.000006 0.394407 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.364390 0.000000 -0.006470 44 H 0.000000 0.000001 0.005962 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004761 0.000000 -0.034678 46 H 0.000000 -0.000000 -0.000000 0.000624 0.000000 -0.039236 47 H -0.000000 0.000000 -0.000000 0.000005 0.000000 0.002563 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.002759 25 26 27 28 29 30 1 S 0.000000 0.000242 0.000110 -0.000001 0.000016 -0.000001 2 F -0.000001 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 0.000163 0.000000 -0.000084 -0.000000 -0.000000 0.000000 5 N -0.118954 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004807 -0.008414 -0.000115 0.000738 -0.000011 7 N 0.468894 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.459848 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000097 -0.000095 0.000426 0.000443 -0.099334 10 C 0.000496 -0.000000 -0.000001 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000018 -0.000000 -0.000000 0.000000 12 C 0.008331 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000888 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000075 -0.000171 0.000003 -0.000019 0.000001 16 C 0.000017 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000808 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.048750 -0.040022 0.006545 0.006725 0.000589 19 C -0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000026 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124170 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019071 0.012342 0.000199 -0.000220 -0.000002 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.551495 0.502356 -0.028521 -0.030744 -0.025110 25 C 4.678144 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940986 -0.063987 0.519925 -0.049550 -0.041806 27 C 0.000000 -0.063987 4.972341 -0.048078 0.498320 -0.039143 28 C 0.000000 0.519925 -0.048078 4.833625 -0.030364 0.543083 29 C -0.000000 -0.049550 0.498320 -0.030364 4.858828 0.539503 30 C -0.000000 -0.041806 -0.039143 0.543083 0.539503 4.911539 31 C 0.000000 0.005037 0.004637 -0.037728 -0.037934 0.241495 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000114 -0.000001 -0.000004 -0.000000 0.000000 0.000000 34 H -0.000297 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000008 -0.000000 0.000001 0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000276 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000018 -0.000000 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 0.005407 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002693 -0.000185 0.000123 0.000003 -0.000001 44 H 0.405967 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.372704 0.004446 -0.030221 0.000541 0.003358 46 H -0.000000 0.004346 0.377502 0.000479 -0.033270 0.003533 47 H 0.000000 -0.026139 0.000565 0.379026 0.003628 -0.039464 48 H 0.000000 0.000518 -0.026274 0.003695 0.379821 -0.040543 31 32 33 34 35 36 1 S -0.000000 -0.001056 -0.002122 0.001933 0.000208 -0.000161 2 F 0.000000 0.010797 0.000194 0.008598 -0.000002 0.000006 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003155 -0.000425 0.003522 0.006644 -0.000376 5 N -0.000000 0.000014 -0.036960 -0.033099 -0.000002 -0.000001 6 N -0.000000 0.003766 0.001439 0.000184 0.007151 0.000279 7 N -0.000000 0.000005 0.000360 0.004008 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000200 0.000255 0.000000 -0.000000 9 N 0.896128 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034171 -0.037898 -0.028105 -0.007846 -0.007120 11 C 0.000000 0.387791 -0.008372 -0.001811 -0.032731 -0.033465 12 C 0.000000 -0.004988 0.383430 0.374550 0.000235 0.000060 13 C -0.000000 -0.010945 0.006132 -0.004110 -0.000481 0.007242 14 C -0.000000 -0.032108 -0.000163 -0.000039 0.395789 0.385634 15 C 0.000000 -0.037077 0.003728 0.000643 -0.010124 0.005921 16 C 0.000000 0.001209 0.000125 0.001381 -0.000017 0.000588 17 C -0.000000 0.000177 -0.000083 -0.000475 0.000436 0.001433 18 C -0.000003 -0.000097 0.001064 -0.000013 0.000101 -0.000003 19 C 0.000000 0.000161 0.000003 0.000331 0.000002 -0.000123 20 C -0.000000 0.000031 0.000001 0.000005 0.000004 0.000004 21 C -0.000000 -0.000016 0.002127 -0.001846 -0.000000 0.000000 22 C -0.000000 0.000090 -0.000076 -0.000069 0.000028 0.000002 23 C 0.000000 -0.000024 -0.000000 -0.000007 -0.000000 -0.000008 24 C 0.001084 0.000003 -0.000019 0.000000 -0.000030 -0.000000 25 C 0.000000 0.000000 0.000114 -0.000297 -0.000000 -0.000000 26 C 0.005037 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 27 C 0.004637 0.000000 -0.000004 0.000000 -0.000008 0.000000 28 C -0.037728 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.037934 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.241495 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.680260 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.569045 0.000207 0.002248 0.004348 -0.002897 33 H -0.000000 0.000207 0.520953 -0.019722 0.000013 0.000000 34 H -0.000000 0.002248 -0.019722 0.520730 -0.000001 -0.000002 35 H -0.000000 0.004348 0.000013 -0.000001 0.533041 -0.025674 36 H -0.000000 -0.002897 0.000000 -0.000002 -0.025674 0.562602 37 H 0.000000 -0.004148 0.000001 -0.000008 -0.026304 -0.025939 38 H 0.000000 -0.000179 0.000592 0.000082 -0.000154 -0.000055 39 H 0.000000 -0.000015 -0.000018 -0.000029 0.000058 0.000032 40 H 0.000000 0.000006 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 42 H -0.000000 -0.000006 -0.000035 0.001402 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000196 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000178 0.000000 0.000018 -0.000000 0.000145 -0.000000 47 H -0.004641 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004792 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000836 0.000006 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000741 0.000001 0.001552 3 F 0.000000 0.000000 -0.000021 -0.001770 -0.001155 -0.000000 4 O 0.000204 0.292458 0.016381 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006171 0.000040 0.000000 -0.000001 -0.043093 6 N -0.000321 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042097 -0.000052 0.000000 -0.000001 0.002666 8 N 0.000000 0.000208 -0.000002 -0.000000 0.000000 -0.027070 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004704 -0.031088 -0.011907 -0.000082 -0.000094 -0.000020 11 C -0.031698 0.006755 -0.000112 0.000002 0.000001 0.000008 12 C -0.000070 -0.007187 0.000507 0.000001 0.000001 0.001589 13 C 0.000065 -0.000067 -0.037151 0.005153 0.003429 -0.000008 14 C 0.389440 -0.000073 0.000377 0.000000 -0.000001 -0.000000 15 C -0.002139 -0.000045 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000035 0.000105 0.004515 -0.026144 0.000308 -0.000136 17 C 0.000005 0.000592 0.373718 -0.000176 -0.028974 -0.000009 18 C -0.000082 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000249 0.361216 0.005431 -0.000040 20 C 0.000002 -0.000065 -0.026836 0.005168 0.372200 0.000006 21 C 0.000000 0.000896 -0.000002 0.000009 0.000000 0.394407 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002807 -0.026363 -0.031878 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000276 0.000018 -0.000000 0.000000 0.005407 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 -0.004148 -0.000179 -0.000015 0.000006 0.000000 -0.000006 33 H 0.000001 0.000592 -0.000018 -0.000000 -0.000000 -0.000035 34 H -0.000008 0.000082 -0.000029 -0.000000 -0.000000 0.001402 35 H -0.026304 -0.000154 0.000058 0.000000 -0.000000 0.000000 36 H -0.025939 -0.000055 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.558944 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.342155 -0.000179 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000179 0.520453 0.000009 -0.004126 0.000000 40 H -0.000000 -0.000000 0.000009 0.506475 -0.000099 0.000019 41 H 0.000000 0.000002 -0.004126 -0.000099 0.521316 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000019 -0.000000 0.468024 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 -0.000089 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 -0.029298 0.000000 -0.000001 0.000097 -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 0.000359 -0.000000 -0.000000 5 N 0.000000 0.004923 0.000000 -0.000000 0.000000 0.000000 6 N 0.003870 -0.000000 0.000013 0.013956 0.000001 -0.000003 7 N 0.000000 -0.047081 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039911 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000552 0.000539 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 -0.000130 0.000000 -0.000000 -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 0.002234 -0.000000 -0.000002 -0.000305 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004783 0.000000 -0.010513 -0.010425 -0.000163 -0.000160 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 0.005962 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364390 -0.000000 0.004761 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006470 0.000000 -0.034678 -0.039236 0.002563 0.002759 25 C 0.000000 0.405967 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002693 -0.000000 0.372704 0.004346 -0.026139 0.000518 27 C -0.000185 0.000000 0.004446 0.377502 0.000565 -0.026274 28 C 0.000123 -0.000000 -0.030221 0.000479 0.379026 0.003695 29 C 0.000003 -0.000000 0.000541 -0.033270 0.003628 0.379821 30 C -0.000001 -0.000000 0.003358 0.003533 -0.039464 -0.040543 31 C 0.000000 0.000000 -0.000196 -0.000178 -0.004641 -0.004792 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000018 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 -0.000089 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.468185 -0.000000 0.001566 -0.000008 -0.000000 0.000000 44 H -0.000000 0.497766 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001566 -0.000000 0.541269 -0.000125 -0.004027 0.000015 46 H -0.000008 -0.000000 -0.000125 0.520540 0.000014 -0.003994 47 H -0.000000 -0.000000 -0.004027 0.000014 0.518693 -0.000125 48 H 0.000000 0.000000 0.000015 -0.003994 -0.000125 0.519216 Mulliken charges: 1 1 S 0.289862 2 F -0.305244 3 F -0.303492 4 O -0.597726 5 N -0.297716 6 N -0.462646 7 N -0.327365 8 N -0.514428 9 N -0.510793 10 C 0.234004 11 C -0.127590 12 C -0.086798 13 C 0.000642 14 C -0.347565 15 C 0.040868 16 C 0.315014 17 C -0.149000 18 C 0.238597 19 C -0.220505 20 C -0.176763 21 C 0.271729 22 C -0.381265 23 C 0.350552 24 C 0.064482 25 C 0.214644 26 C -0.153280 27 C -0.146130 28 C -0.112100 29 C -0.106464 30 C 0.042313 31 C 0.256832 32 H 0.144678 33 H 0.185607 34 H 0.169756 35 H 0.155172 36 H 0.132024 37 H 0.136515 38 H 0.359637 39 H 0.161320 40 H 0.177317 41 H 0.163638 42 H 0.195444 43 H 0.197723 44 H 0.172588 45 H 0.151090 46 H 0.165982 47 H 0.169514 48 H 0.169329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289862 2 F -0.305244 3 F -0.303492 4 O -0.238089 5 N -0.297716 6 N -0.462646 7 N -0.327365 8 N -0.514428 9 N -0.510793 10 C 0.234004 11 C 0.017088 12 C 0.268565 13 C 0.000642 14 C 0.076146 15 C 0.040868 16 C 0.315014 17 C 0.012320 18 C 0.238597 19 C -0.043189 20 C -0.013125 21 C 0.467173 22 C -0.183542 23 C 0.350552 24 C 0.064482 25 C 0.387231 26 C -0.002190 27 C 0.019852 28 C 0.057414 29 C 0.062864 30 C 0.042313 31 C 0.256832 Electronic spatial extent (au): = 17374.1127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6334 Y= -2.9900 Z= 4.8846 Tot= 7.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4896 YY= -190.3277 ZZ= -166.4031 XY= -2.0955 XZ= 26.2374 YZ= -6.5637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0828 YY= 12.0791 ZZ= 36.0037 XY= -2.0955 XZ= 26.2374 YZ= -6.5637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.1376 YYY= 18.5748 ZZZ= -39.9406 XYY= 11.9390 XXY= -128.4710 XXZ= 219.0452 XZZ= -29.2447 YZZ= 14.4221 YYZ= -37.3547 XYZ= 22.4235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25672.2999 YYYY= -2682.8075 ZZZZ= -1987.4901 XXXY= -330.8617 XXXZ= 1700.5854 YYYX= 477.0502 YYYZ= 25.3426 ZZZX= 86.1829 ZZZY= 114.4139 XXYY= -3844.9530 XXZZ= -3450.4478 YYZZ= -790.3987 XXYZ= 19.8380 YYXZ= 69.2484 ZZXY= 20.6984 N-N= 3.108298540359D+03 E-N=-1.041671768735D+04 KE= 1.782441728840D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0.7 526676285,-1.5582657561,2.6121938025\F,-3.5527978388,-0.9134763494,1.7 446930994\F,-6.942272351,-0.9837802089,-1.480281657\O,-0.7847268654,0. 2997992328,-1.228684564\N,-2.1950858298,2.003854722,0.780037751\N,1.56 70612159,-1.0405641863,0.2395793339\N,-1.9876735729,2.7404757296,-0.33 07900708\N,-3.8187103322,3.4684834584,0.763984615\N,8.6904072217,0.793 387445,-1.7259840718\C,-1.5056358272,-0.1827379268,-0.121259803\C,-0.8 687123233,-1.5423266662,0.2863506416\C,-1.3806534227,0.8321869119,1.04 0502857\C,-2.9767809848,-0.3985256064,-0.4894726313\C,-0.7814139063,-2 .4926547099,-0.9104811487\C,0.4962698946,-1.3552524173,0.8977934506\C, -3.9341303644,-0.7585312808,0.456866015\C,-3.4229747669,-0.2441402647, -1.8026194245\C,2.6656746739,-0.9357380542,1.0688658287\C,-5.270529751 ,-0.9610385374,0.1602976207\C,-4.7557623332,-0.4387083052,-2.154003192 3\C,-3.2960333618,2.4405921427,1.4107796643\C,2.4112643343,-1.17843623 79,2.3911917199\C,-5.6548902583,-0.793805854,-1.1615796116\C,3.9700612 839,-0.5743728718,0.4825493769\C,-2.9849450628,3.6077130686,-0.2954417 682\C,5.1547551175,-0.6678937889,1.2247453638\C,4.0285781189,-0.127870 0718,-0.8437472999\C,6.3711295685,-0.3149802608,0.662386664\C,5.240761 0246,0.2260293971,-1.4170193194\C,6.415555846,0.1343847364,-0.66284063 59\C,7.6756878732,0.4994533753,-1.2519975653\H,-1.5229030578,-1.974269 6537,1.0511133698\H,-0.3350635652,1.1397814909,1.1201336751\H,-1.70866 50034,0.4070144368,1.988988647\H,-0.1186836258,-2.0727872752,-1.667808 1167\H,-1.7698751163,-2.6490788147,-1.3484017955\H,-0.3843934694,-3.45 85503954,-0.5911614579\H,-1.0207180068,1.2367662805,-1.3460702458\H,-2 .6975893591,0.0271484186,-2.5606051478\H,-5.9801634606,-1.2359557166,0 .9303372224\H,-5.0995347073,-0.3198453821,-3.1742897883\H,-3.663231541 8,1.9882940055,2.3215680369\H,3.0898802281,-1.1474807309,3.2305998571\ H,-3.1072119974,4.3644311703,-1.0568608999\H,5.1328957727,-1.030743317 4,2.2466322424\H,3.110555,-0.0605972237,-1.4155475538\H,7.2863704024,- 0.3904519896,1.238551505\H,5.283785859,0.5738798319,-2.4430165907\\Ver sion=ES64L-G16RevA.03\HF=-1794.8791243\RMSD=2.632e-09\RMSF=1.604e-06\D ipole=-1.8229265,-1.1763382,1.9217414\Quadrupole=-35.7484117,8.980526, 26.7678857,-1.5579433,19.5068806,-4.8799481\PG=C01 [X(C22H17F2N5O1S1)] \\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 17 hours 29 minutes 2.0 seconds. Elapsed time: 0 days 4 hours 22 minutes 35.7 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 12:37:28 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-118391.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7526676285,-1.5582657561,2.6121938025 F,0,-3.5527978388,-0.9134763494,1.7446930994 F,0,-6.942272351,-0.9837802089,-1.480281657 O,0,-0.7847268654,0.2997992328,-1.228684564 N,0,-2.1950858298,2.003854722,0.780037751 N,0,1.5670612159,-1.0405641863,0.2395793339 N,0,-1.9876735729,2.7404757296,-0.3307900708 N,0,-3.8187103322,3.4684834584,0.763984615 N,0,8.6904072217,0.793387445,-1.7259840718 C,0,-1.5056358272,-0.1827379268,-0.121259803 C,0,-0.8687123233,-1.5423266662,0.2863506416 C,0,-1.3806534227,0.8321869119,1.040502857 C,0,-2.9767809848,-0.3985256064,-0.4894726313 C,0,-0.7814139063,-2.4926547099,-0.9104811487 C,0,0.4962698946,-1.3552524173,0.8977934506 C,0,-3.9341303644,-0.7585312808,0.456866015 C,0,-3.4229747669,-0.2441402647,-1.8026194245 C,0,2.6656746739,-0.9357380542,1.0688658287 C,0,-5.270529751,-0.9610385374,0.1602976207 C,0,-4.7557623332,-0.4387083052,-2.1540031923 C,0,-3.2960333618,2.4405921427,1.4107796643 C,0,2.4112643343,-1.1784362379,2.3911917199 C,0,-5.6548902583,-0.793805854,-1.1615796116 C,0,3.9700612839,-0.5743728718,0.4825493769 C,0,-2.9849450628,3.6077130686,-0.2954417682 C,0,5.1547551175,-0.6678937889,1.2247453638 C,0,4.0285781189,-0.1278700718,-0.8437472999 C,0,6.3711295685,-0.3149802608,0.662386664 C,0,5.2407610246,0.2260293971,-1.4170193194 C,0,6.415555846,0.1343847364,-0.6628406359 C,0,7.6756878732,0.4994533753,-1.2519975653 H,0,-1.5229030578,-1.9742696537,1.0511133698 H,0,-0.3350635652,1.1397814909,1.1201336751 H,0,-1.7086650034,0.4070144368,1.988988647 H,0,-0.1186836258,-2.0727872752,-1.6678081167 H,0,-1.7698751163,-2.6490788147,-1.3484017955 H,0,-0.3843934694,-3.4585503954,-0.5911614579 H,0,-1.0207180068,1.2367662805,-1.3460702458 H,0,-2.6975893591,0.0271484186,-2.5606051478 H,0,-5.9801634606,-1.2359557166,0.9303372224 H,0,-5.0995347073,-0.3198453821,-3.1742897883 H,0,-3.6632315418,1.9882940055,2.3215680369 H,0,3.0898802281,-1.1474807309,3.2305998571 H,0,-3.1072119974,4.3644311703,-1.0568608999 H,0,5.1328957727,-1.0307433174,2.2466322424 H,0,3.110555,-0.0605972237,-1.4155475538 H,0,7.2863704024,-0.3904519896,1.238551505 H,0,5.283785859,0.5738798319,-2.4430165907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7453 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7158 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.352 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3398 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4067 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9733 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3489 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4505 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3419 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2957 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3805 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3221 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3222 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3553 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1579 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5557 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5477 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) 1.5073 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0952 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0928 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3934 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) 1.092 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3838 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.392 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0837 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3683 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4751 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3867 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3854 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) 1.0799 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4011 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4007 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0804 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0846 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0836 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0841 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.399 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0842 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4382 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4119 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.5111 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1755 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.603 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.7295 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7748 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7212 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6541 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2308 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9412 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5645 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.0813 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4548 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.51 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.1649 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.6269 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4445 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0335 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.5839 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.8554 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4611 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8412 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.601 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.4539 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.9074 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.5317 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.207 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.1784 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.6145 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.7937 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5323 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9518 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 109.0664 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.8258 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.6351 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.9439 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.1352 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.9209 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.8638 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3713 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7632 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.8858 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.1561 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9561 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7789 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9191 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3003 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0207 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1805 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7987 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4495 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.7563 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.7942 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.33 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.5787 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 127.0902 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.0888 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.9104 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9984 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.423 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.311 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.266 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.386 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4343 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 119.1797 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.68 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.732 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5872 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.6783 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2898 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 119.0274 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.6166 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9505 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4328 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.5851 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.5057 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9081 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.6314 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.513 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8556 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.3073 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.8047 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.8877 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9813 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9937 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3607 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.7089 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3635 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.1179 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.7934 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.6826 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 74.9447 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.5407 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8298 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.4881 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.4787 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.0896 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.5713 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.4619 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.851 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.167 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2038 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.9677 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.4032 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2468 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.8258 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0461 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6017 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2488 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4457 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9361 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4556 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4209 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.891 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.7827 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.4931 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.0601 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.1569 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.8812 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.5656 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.1901 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.5342 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.0874 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 74.0065 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.1953 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.1314 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.6768 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 72.1215 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.8146 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.6539 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -166.8557 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.2082 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.1762 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.9453 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.9153 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -111.9631 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.4791 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.6424 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.4712 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.8945 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.826 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.7126 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.9217 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.9903 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.1453 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.489 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.4424 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 106.6958 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.3817 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.3883 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.5342 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -9.8972 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 170.0253 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4625 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9742 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6538 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1421 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.8908 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4068 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0058 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4782 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6927 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.2034 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1743 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.7219 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0874 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9004 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5622 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4256 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.3145 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.113 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8318 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.4043 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.2929 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.716 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.2078 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.7834 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.957 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0715 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1475 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8239 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9177 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0535 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0942 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9345 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.5121 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.2663 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4791 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.7425 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.6074 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2418 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.3839 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.7668 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2555 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8686 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 178.9758 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6373 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0676 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8412 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9146 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.0058 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0676 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.8818 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5479 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2663 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.161 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9751 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9295 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.1155 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 0.752668 -1.558266 2.612194 2 9 0 -3.552798 -0.913476 1.744693 3 9 0 -6.942272 -0.983780 -1.480282 4 8 0 -0.784727 0.299799 -1.228685 5 7 0 -2.195086 2.003855 0.780038 6 7 0 1.567061 -1.040564 0.239579 7 7 0 -1.987674 2.740476 -0.330790 8 7 0 -3.818710 3.468483 0.763985 9 7 0 8.690407 0.793387 -1.725984 10 6 0 -1.505636 -0.182738 -0.121260 11 6 0 -0.868712 -1.542327 0.286351 12 6 0 -1.380653 0.832187 1.040503 13 6 0 -2.976781 -0.398526 -0.489473 14 6 0 -0.781414 -2.492655 -0.910481 15 6 0 0.496270 -1.355252 0.897793 16 6 0 -3.934130 -0.758531 0.456866 17 6 0 -3.422975 -0.244140 -1.802619 18 6 0 2.665675 -0.935738 1.068866 19 6 0 -5.270530 -0.961039 0.160298 20 6 0 -4.755762 -0.438708 -2.154003 21 6 0 -3.296033 2.440592 1.410780 22 6 0 2.411264 -1.178436 2.391192 23 6 0 -5.654890 -0.793806 -1.161580 24 6 0 3.970061 -0.574373 0.482549 25 6 0 -2.984945 3.607713 -0.295442 26 6 0 5.154755 -0.667894 1.224745 27 6 0 4.028578 -0.127870 -0.843747 28 6 0 6.371130 -0.314980 0.662387 29 6 0 5.240761 0.226029 -1.417019 30 6 0 6.415556 0.134385 -0.662841 31 6 0 7.675688 0.499453 -1.251998 32 1 0 -1.522903 -1.974270 1.051113 33 1 0 -0.335064 1.139781 1.120134 34 1 0 -1.708665 0.407014 1.988989 35 1 0 -0.118684 -2.072787 -1.667808 36 1 0 -1.769875 -2.649079 -1.348402 37 1 0 -0.384393 -3.458550 -0.591161 38 1 0 -1.020718 1.236766 -1.346070 39 1 0 -2.697589 0.027148 -2.560605 40 1 0 -5.980163 -1.235956 0.930337 41 1 0 -5.099535 -0.319845 -3.174290 42 1 0 -3.663232 1.988294 2.321568 43 1 0 3.089880 -1.147481 3.230600 44 1 0 -3.107212 4.364431 -1.056861 45 1 0 5.132896 -1.030743 2.246632 46 1 0 3.110555 -0.060597 -1.415548 47 1 0 7.286370 -0.390452 1.238552 48 1 0 5.283786 0.573880 -2.443017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439070 0.000000 3 F 8.734443 4.679096 0.000000 4 O 4.535233 4.239720 6.294938 0.000000 5 N 4.973404 3.359280 6.047378 2.987956 0.000000 6 N 2.561357 5.338022 8.681584 3.079493 4.869736 7 N 5.886408 4.484262 6.303924 2.865344 1.348914 8 N 7.041419 4.498230 5.883538 4.818334 2.186676 9 N 9.346538 12.839589 15.735290 9.501005 11.235628 10 C 3.803128 2.864722 5.660886 1.406749 2.463507 11 C 2.835255 3.118739 6.349889 2.386590 3.818167 12 C 3.568688 2.874271 6.370533 2.405780 1.450499 13 C 4.987396 2.363994 4.129086 2.416442 2.827390 14 C 3.954204 4.150220 6.368481 2.810527 5.007486 15 C 1.745315 4.160211 7.818257 2.983632 4.305910 16 C 5.220258 1.352006 3.584996 3.725572 3.280167 17 C 6.217193 3.612242 3.610599 2.754201 3.637487 18 C 2.535547 6.255129 9.940478 4.325571 5.687848 19 C 6.530496 2.337343 2.342379 4.862243 4.316599 20 C 7.369725 4.107598 2.351984 4.143758 4.596931 21 C 5.816033 3.380414 5.777510 4.225686 1.341887 22 C 1.715825 6.004848 10.124962 5.050054 5.825912 23 C 7.475464 3.588807 1.339781 4.991890 4.854588 24 C 3.981840 7.635536 11.095014 5.128402 6.689155 25 C 7.007955 4.992571 6.176253 4.080955 2.086359 26 C 4.700654 8.726519 12.399800 6.498707 7.833018 27 C 4.972037 8.049501 11.022582 4.847575 6.776055 28 C 6.075740 10.000696 13.501296 7.427004 8.875296 29 C 6.289773 9.413903 12.243118 6.028882 7.954844 30 C 6.757161 10.308361 13.429448 7.224376 8.928604 31 C 8.191117 11.707067 14.694790 8.462802 10.189434 32 H 2.790744 2.393075 6.062887 3.303600 4.043610 33 H 3.269382 3.867784 7.411267 2.534702 2.078935 34 H 3.210743 2.281272 6.431236 3.349415 2.061084 35 H 4.398000 4.978183 6.912486 2.503120 5.188681 36 H 4.820727 3.969681 5.435467 3.111387 5.134282 37 H 3.894287 4.687473 7.065465 3.833001 5.915798 38 H 5.159937 4.537377 6.325634 0.973334 2.547136 39 H 6.416826 4.489070 4.495154 2.346784 3.914048 40 H 6.947197 2.580557 2.607744 5.832022 4.984554 41 H 8.322581 5.190490 2.589624 4.773563 5.428822 42 H 5.671218 2.960617 5.834329 4.872484 2.128852 43 H 2.452291 6.810863 11.084371 6.082139 6.623219 44 H 7.964859 5.991958 6.594720 4.684516 3.127058 45 H 4.426998 8.700975 12.637317 6.990453 8.065916 46 H 4.901565 7.423934 10.095335 3.916379 6.101834 47 H 6.777902 10.863577 14.498219 8.467958 9.789839 48 H 7.115633 9.891125 12.362429 6.194882 8.268399 6 7 8 9 10 6 N 0.000000 7 N 5.220893 0.000000 8 N 7.043653 2.254157 0.000000 9 N 7.613729 10.943451 13.032041 0.000000 10 C 3.210535 2.970091 4.411960 10.367606 0.000000 11 C 2.487357 4.469377 5.834281 10.043994 1.555731 12 C 3.582973 2.427032 3.601478 10.444195 1.547703 13 C 4.646529 3.294972 4.151356 11.792917 1.531801 14 C 2.991077 5.401551 6.896678 10.058753 2.546190 15 C 1.295712 4.945137 6.473437 8.868187 2.533947 16 C 5.512700 4.080704 4.239728 12.905512 2.561904 17 C 5.450259 3.624128 4.530744 12.157975 2.550868 18 C 1.380455 6.093212 7.844576 6.862832 4.402640 19 C 6.838513 4.971873 4.700307 14.196613 3.854796 20 C 6.787456 4.592780 4.965770 13.509283 3.841990 21 C 6.094247 2.198818 1.322156 12.499093 3.526263 22 C 2.315410 6.489816 7.940671 7.763173 4.758774 23 C 7.360755 5.160410 5.024586 14.443867 4.321109 24 C 2.459833 6.866174 8.780026 5.387955 5.522791 25 C 6.527901 1.322082 1.355335 12.094657 4.072618 26 C 3.739115 8.065418 9.891663 4.831458 6.812335 27 C 2.840013 6.684745 8.780575 4.833188 5.581444 28 C 4.876916 8.954988 10.870039 3.508824 7.916756 29 C 4.224293 7.729981 9.866322 3.509617 6.881857 30 C 5.069790 8.804330 10.857820 2.596056 7.946015 31 C 6.473930 9.962498 12.041616 1.157893 9.275810 32 H 3.328404 4.935027 5.914113 10.940014 2.141108 33 H 3.024461 2.720022 4.205412 9.469926 2.158785 34 H 3.985762 3.302160 3.914782 11.049480 2.200495 35 H 2.746880 5.333689 7.092919 9.263823 2.808511 36 H 4.030403 5.489104 6.788554 11.018650 2.767406 37 H 3.216359 6.408293 7.849506 10.085574 3.494129 38 H 3.794354 2.055952 4.154715 9.728662 1.936569 39 H 5.212321 3.583044 4.914529 11.444220 2.723089 40 H 7.581288 5.774290 5.179894 15.046592 4.715562 41 H 7.524456 5.209101 5.612660 13.910405 4.717616 42 H 6.392544 3.226186 2.154345 13.054611 3.916121 43 H 3.358067 7.319922 8.667176 7.726616 5.769269 44 H 7.262476 2.101851 2.150449 12.344387 4.910921 45 H 4.091886 8.459770 10.127810 5.636047 7.099023 46 H 2.466202 5.917317 8.075858 5.653354 4.795760 47 H 5.842182 9.913296 11.766028 3.487301 8.898967 48 H 4.859711 7.875897 10.075665 3.488178 7.215211 11 12 13 14 15 11 C 0.000000 12 C 2.543451 0.000000 13 C 2.520741 2.530435 0.000000 14 C 1.530735 3.901282 3.063048 0.000000 15 C 1.507327 2.885844 3.860300 2.489180 0.000000 16 C 3.168627 3.064516 1.393441 3.849213 4.492097 17 C 3.545891 3.662363 1.395449 3.581839 4.887461 18 C 3.670446 4.415782 5.878292 4.268984 2.216207 19 C 4.441822 4.372820 2.449470 4.862569 5.827116 20 C 4.720430 4.817821 2.436607 4.643327 6.143074 21 C 4.797903 2.528389 3.431249 6.004039 5.390098 22 C 3.914207 4.499512 6.159344 4.777176 2.434893 23 C 5.056114 5.075640 2.789309 5.167196 6.510992 24 C 4.938538 5.560564 7.016720 5.310071 3.584610 25 C 5.598199 3.473046 4.010943 6.515237 6.178486 26 C 6.158521 6.707887 8.314625 6.567119 4.720259 27 C 5.221232 5.807916 7.019531 5.360288 4.125122 28 C 7.352761 7.845324 9.418980 7.640357 5.970893 29 C 6.584392 7.088721 8.293275 6.626795 5.510808 30 C 7.534779 8.010567 9.409040 7.665444 6.300202 31 C 8.918641 9.347919 10.717411 8.977300 7.720465 32 H 1.095172 2.810079 2.640101 2.160181 2.117486 33 H 2.858965 1.092801 3.454836 4.185358 2.639270 34 H 2.721108 1.089949 2.898238 4.204141 3.026224 35 H 2.159321 4.167300 3.515729 1.090433 2.734106 36 H 2.170118 4.239996 2.694322 1.092382 3.443079 37 H 2.162523 4.697370 4.011803 1.092037 2.723310 38 H 3.226649 2.447237 2.689632 3.762391 3.748965 39 H 3.730040 3.917957 2.132777 3.569880 4.906352 40 H 5.160961 5.044288 3.425997 5.656404 6.477614 41 H 5.600924 5.737746 3.423524 5.337799 6.997640 42 H 4.941329 2.861446 3.751009 6.231366 5.523395 43 H 4.949239 5.357358 7.155715 5.826231 3.494563 44 H 6.457932 4.456084 4.798406 7.242264 7.037083 45 H 6.334329 6.881248 8.582122 6.861750 4.839728 46 H 4.574554 5.196172 6.166642 4.617079 3.723193 47 H 8.290891 8.755077 10.407613 8.609689 6.866762 48 H 7.055566 7.524386 8.543938 6.966990 6.148404 16 17 18 19 20 16 C 0.000000 17 C 2.373005 0.000000 18 C 6.630488 6.767229 0.000000 19 C 1.383808 2.789345 7.988083 0.000000 20 C 2.755722 1.391995 8.106272 2.427716 0.000000 21 C 3.398751 4.189252 6.859918 4.127158 4.809247 22 C 6.646952 7.245641 1.368274 8.002132 8.518936 23 C 2.362546 2.386317 8.615500 1.386744 1.385435 24 C 7.906378 7.745194 1.475051 9.254290 9.116458 25 C 4.531116 4.159354 7.377926 5.128849 4.792032 26 C 9.121715 9.106149 2.508298 10.483585 10.473148 27 C 8.092840 7.513893 2.483595 9.390191 8.886958 28 C 10.316848 10.099790 3.779016 11.670378 11.478462 29 C 9.415914 8.685048 3.763030 10.695059 10.045671 30 C 10.448304 9.911562 4.266800 11.766142 11.284961 31 C 11.802145 11.137164 5.704946 13.104662 12.499389 32 H 2.764989 3.840236 4.315443 3.983076 4.804383 33 H 4.122717 4.471344 3.648951 5.449179 5.723127 34 H 2.942549 4.211787 4.667382 4.231142 5.211951 35 H 4.560608 3.778950 4.066315 5.578483 4.940557 36 H 3.393695 2.953436 5.334119 4.168961 3.801349 37 H 4.581386 4.586179 4.292224 5.538645 5.538121 38 H 3.964816 2.858734 4.913368 5.016013 4.172592 39 H 3.354319 1.083662 6.547122 3.872964 2.149052 40 H 2.153685 3.871946 8.652158 1.082645 3.412905 41 H 3.838737 2.167502 8.870297 3.399977 1.083186 42 H 3.330998 4.695786 7.083381 3.994128 5.207178 43 H 7.561852 8.280495 2.213115 8.908309 9.542034 44 H 5.405544 4.679187 8.120143 5.875546 5.195343 45 H 9.245990 9.498321 2.735569 10.610792 10.839818 46 H 7.322611 6.547559 2.671348 8.575352 7.909945 47 H 11.253717 11.133742 4.655852 12.616019 12.510984 48 H 9.754723 8.768520 4.633225 10.978470 10.094622 21 22 23 24 25 21 C 0.000000 22 C 6.828750 0.000000 23 C 4.758421 8.822300 0.000000 24 C 7.921348 2.537254 9.766832 0.000000 25 C 2.090488 7.697032 5.220361 8.152743 0.000000 26 C 9.006282 3.024565 11.070629 1.401107 9.319147 27 C 8.082687 3.766195 9.711542 1.400661 7.965220 28 C 10.080045 4.406229 12.172973 2.421726 10.190245 29 C 9.261619 4.947833 10.946256 2.421504 8.964149 30 C 10.194776 5.204322 12.116350 2.791899 10.028380 31 C 11.455875 6.618330 13.393469 4.230062 11.145644 32 H 4.771201 4.231647 4.833510 5.696985 5.925311 33 H 3.247141 3.812091 6.102912 4.677493 3.887983 34 H 2.643767 4.432746 5.190447 5.956544 4.134245 35 H 6.320115 4.865797 5.704528 4.856657 6.508988 36 H 5.987236 5.799075 4.309325 6.372100 6.460075 37 H 6.876431 4.680711 5.933328 5.332224 7.535410 38 H 3.771800 5.619505 5.062886 5.615332 3.253213 39 H 4.685589 7.216240 3.372961 7.353923 4.246644 40 H 4.577377 8.517832 2.162733 9.982243 5.825375 41 H 5.647610 9.387431 2.141042 9.782373 5.308952 42 H 1.081177 6.850732 4.882530 8.259323 3.151401 43 H 7.547576 1.079854 9.792208 2.941930 8.482237 44 H 3.134655 8.547867 5.754046 8.766377 1.080431 45 H 9.153997 2.729467 11.315846 2.161584 9.689002 46 H 7.435620 4.028627 8.799723 2.146040 7.201823 47 H 10.955900 5.071110 13.168126 3.406358 11.128269 48 H 9.589038 5.889954 11.098076 3.406361 9.065767 26 27 28 29 30 26 C 0.000000 27 C 2.416312 0.000000 28 C 1.385771 2.791236 0.000000 29 C 2.790236 1.386821 2.427829 0.000000 30 C 2.407540 2.408146 1.400046 1.399045 0.000000 31 C 3.721835 3.723119 2.455614 2.455781 1.438163 32 H 6.806459 6.149685 8.075896 7.528622 8.390661 33 H 5.780722 4.950266 6.877419 6.193699 7.054125 34 H 6.988994 6.420783 8.219746 7.741329 8.550409 35 H 6.176548 4.654198 7.115994 5.837045 6.969781 36 H 7.648313 6.342967 8.704438 7.577597 8.672886 37 H 6.462774 5.534578 7.555826 6.774993 7.691140 38 H 6.955091 5.254517 7.815448 6.342929 7.548524 39 H 8.744786 6.943555 9.630493 8.022764 9.309266 40 H 11.153286 10.224976 12.388480 11.556670 12.572585 41 H 11.163472 9.422883 12.095299 10.502747 11.794533 42 H 9.274440 8.582617 10.428152 9.816501 10.673595 43 H 2.918418 4.303611 4.249161 5.302187 5.278463 44 H 9.939322 8.434790 10.709419 9.324416 10.427447 45 H 1.084615 3.403696 2.134332 3.874720 3.386410 46 H 3.393922 1.083627 3.874773 2.149403 3.395234 47 H 2.149639 3.875323 1.084125 3.408317 2.156169 48 H 3.874420 2.150735 3.408213 1.084215 2.154782 31 32 33 34 35 31 C 0.000000 32 H 9.799883 0.000000 33 H 8.379091 3.333623 0.000000 34 H 9.928676 2.566054 1.782873 0.000000 35 H 8.218366 3.061711 4.259112 4.695702 0.000000 36 H 9.956968 2.504803 4.744240 4.525663 1.777798 37 H 9.003744 2.489249 4.906691 4.832542 1.774855 38 H 8.728113 4.038494 2.561580 3.504908 3.445334 39 H 10.466155 4.293026 4.513017 4.671303 3.443482 40 H 13.937593 4.519609 6.127585 4.697424 6.465879 41 H 12.944990 5.777841 6.578204 6.219788 5.491008 42 H 11.981574 4.679420 3.638698 2.536017 6.706066 43 H 6.620854 5.168318 4.627729 5.194621 5.928362 44 H 11.456311 6.865327 4.777288 5.185970 7.123366 45 H 4.587778 6.827823 5.989888 6.995747 6.632329 46 H 4.602265 5.587083 4.443296 5.918987 3.813204 47 H 2.673263 8.952481 7.774438 9.061444 8.130929 48 H 2.673062 8.064306 6.677406 8.280392 6.065680 36 37 38 39 40 36 H 0.000000 37 H 1.774321 0.000000 38 H 3.957402 4.797999 0.000000 39 H 3.080955 4.623817 2.397951 0.000000 40 H 4.991603 6.210276 5.991034 4.955543 0.000000 41 H 4.454866 6.225478 4.733093 2.503269 4.296828 42 H 6.209566 6.993060 4.582493 5.349222 4.207075 43 H 6.843922 5.658399 6.597542 8.271192 9.357603 44 H 7.145823 8.296364 3.770860 4.608802 6.600541 45 H 7.949310 6.662417 7.477705 9.249063 11.192624 46 H 5.524794 4.943720 4.330750 5.920591 9.461808 47 H 9.685520 8.461779 8.850753 10.690530 13.297022 48 H 7.831971 7.198480 6.433466 8.000943 11.896704 41 42 43 44 45 41 H 0.000000 42 H 6.131470 0.000000 43 H 10.429483 7.500929 0.000000 44 H 5.513193 4.167609 9.336351 0.000000 45 H 11.601483 9.300111 2.270624 10.388472 0.000000 46 H 8.400355 8.003010 4.771627 7.640037 4.294486 47 H 13.148719 11.257226 4.706578 11.657804 2.462449 48 H 10.447337 10.234791 6.321885 9.311206 4.958870 46 47 48 46 H 0.000000 47 H 4.958879 0.000000 48 H 2.486199 4.300491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893673 0.0618305 0.0598767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.2985403588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-118391.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1345 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 263 163. Error on total polarization charges = 0.00901 SCF Done: E(RM062X) = -1794.87912433 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -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 0.13858399D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 2.47D+02 6.96D+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= 3.06D+01 8.78D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.01D-01 1.36D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.18D-03 8.53D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 2.84D-05 7.61D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-07 3.18D-05. 105 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.00D-10 1.33D-06. 14 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.19D-12 6.53D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 4.04D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 986 with 147 vectors. Isotropic polarizability for W= 0.000000 340.03 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 -- -89.96888 -25.28748 -25.27444 -19.64754 -14.86463 Alpha occ. eigenvalues -- -14.80400 -14.77363 -14.77171 -14.76393 -10.65567 Alpha occ. eigenvalues -- -10.65117 -10.63794 -10.62904 -10.62766 -10.60845 Alpha occ. eigenvalues -- -10.60815 -10.60103 -10.60006 -10.59834 -10.59248 Alpha occ. eigenvalues -- -10.58519 -10.58096 -10.57895 -10.57772 -10.57500 Alpha occ. eigenvalues -- -10.57316 -10.57153 -10.57130 -10.56672 -10.56524 Alpha occ. eigenvalues -- -10.54144 -8.31515 -6.23484 -6.23263 -6.23081 Alpha occ. eigenvalues -- -1.38399 -1.37502 -1.21510 -1.16343 -1.08965 Alpha occ. eigenvalues -- -1.02469 -1.02271 -0.98833 -0.98511 -0.96038 Alpha occ. eigenvalues -- -0.93010 -0.90619 -0.89889 -0.87216 -0.86600 Alpha occ. eigenvalues -- -0.86423 -0.84354 -0.82294 -0.76592 -0.74430 Alpha occ. eigenvalues -- -0.73089 -0.72693 -0.72453 -0.71386 -0.69264 Alpha occ. eigenvalues -- -0.68569 -0.67033 -0.65534 -0.63896 -0.62983 Alpha occ. eigenvalues -- -0.62422 -0.61759 -0.60679 -0.59606 -0.58123 Alpha occ. eigenvalues -- -0.57695 -0.57228 -0.56649 -0.55556 -0.54684 Alpha occ. eigenvalues -- -0.54071 -0.53763 -0.52844 -0.52382 -0.51361 Alpha occ. eigenvalues -- -0.51077 -0.50814 -0.50451 -0.50120 -0.49385 Alpha occ. eigenvalues -- -0.48469 -0.47533 -0.47160 -0.46878 -0.46154 Alpha occ. eigenvalues -- -0.44940 -0.44673 -0.43974 -0.43399 -0.43140 Alpha occ. eigenvalues -- -0.42949 -0.42838 -0.42223 -0.41931 -0.41302 Alpha occ. eigenvalues -- -0.40076 -0.39694 -0.37338 -0.36433 -0.35704 Alpha occ. eigenvalues -- -0.35451 -0.34298 -0.34120 -0.33319 -0.32603 Alpha occ. eigenvalues -- -0.31981 -0.30536 -0.27982 Alpha virt. eigenvalues -- -0.03332 0.00393 0.01465 0.01873 0.02740 Alpha virt. eigenvalues -- 0.03934 0.04776 0.07965 0.08025 0.08808 Alpha virt. eigenvalues -- 0.12073 0.12600 0.13399 0.14343 0.15112 Alpha virt. eigenvalues -- 0.15648 0.16076 0.16919 0.17586 0.18327 Alpha virt. eigenvalues -- 0.18628 0.19003 0.19082 0.19634 0.20371 Alpha virt. eigenvalues -- 0.20970 0.21048 0.21367 0.22299 0.22828 Alpha virt. eigenvalues -- 0.22969 0.23430 0.24369 0.24602 0.24966 Alpha virt. eigenvalues -- 0.25514 0.25918 0.26363 0.27273 0.28705 Alpha virt. eigenvalues -- 0.29215 0.29438 0.29825 0.30890 0.31409 Alpha virt. eigenvalues -- 0.32835 0.33536 0.33830 0.34468 0.36167 Alpha virt. eigenvalues -- 0.36791 0.37105 0.38176 0.39321 0.40800 Alpha virt. eigenvalues -- 0.41519 0.41989 0.42776 0.44373 0.44577 Alpha virt. eigenvalues -- 0.47560 0.47786 0.48561 0.49557 0.52429 Alpha virt. eigenvalues -- 0.52836 0.53984 0.54172 0.54883 0.55820 Alpha virt. eigenvalues -- 0.55922 0.56152 0.56667 0.57213 0.57994 Alpha virt. eigenvalues -- 0.58241 0.58866 0.59115 0.59324 0.60341 Alpha virt. eigenvalues -- 0.60542 0.61508 0.61851 0.62432 0.62531 Alpha virt. eigenvalues -- 0.62792 0.63158 0.63748 0.63933 0.64433 Alpha virt. eigenvalues -- 0.65483 0.65647 0.66276 0.66492 0.67486 Alpha virt. eigenvalues -- 0.67883 0.69274 0.69720 0.70181 0.70241 Alpha virt. eigenvalues -- 0.70469 0.70757 0.71154 0.71512 0.72445 Alpha virt. eigenvalues -- 0.73184 0.74590 0.75337 0.76409 0.76987 Alpha virt. eigenvalues -- 0.77473 0.78095 0.78864 0.79542 0.80531 Alpha virt. eigenvalues -- 0.81127 0.81931 0.82697 0.82968 0.83217 Alpha virt. eigenvalues -- 0.83486 0.84080 0.84255 0.85001 0.85548 Alpha virt. eigenvalues -- 0.86428 0.87080 0.87372 0.87808 0.88177 Alpha virt. eigenvalues -- 0.88757 0.88996 0.89306 0.90178 0.90733 Alpha virt. eigenvalues -- 0.91317 0.91430 0.92379 0.92441 0.92774 Alpha virt. eigenvalues -- 0.93428 0.93864 0.94780 0.95038 0.95445 Alpha virt. eigenvalues -- 0.96483 0.97798 0.97969 0.99066 0.99743 Alpha virt. eigenvalues -- 0.99989 1.00836 1.01966 1.02398 1.03264 Alpha virt. eigenvalues -- 1.03822 1.04205 1.04884 1.05852 1.06736 Alpha virt. eigenvalues -- 1.07940 1.08583 1.09045 1.10843 1.12659 Alpha virt. eigenvalues -- 1.14073 1.15367 1.16483 1.17181 1.18442 Alpha virt. eigenvalues -- 1.19085 1.19845 1.20785 1.21073 1.21571 Alpha virt. eigenvalues -- 1.23004 1.23844 1.25365 1.27077 1.27262 Alpha virt. eigenvalues -- 1.27855 1.28654 1.29058 1.29903 1.31465 Alpha virt. eigenvalues -- 1.32023 1.32625 1.34278 1.35353 1.36719 Alpha virt. eigenvalues -- 1.37044 1.37794 1.38903 1.39562 1.41000 Alpha virt. eigenvalues -- 1.41580 1.42073 1.42300 1.42939 1.43306 Alpha virt. eigenvalues -- 1.43624 1.43714 1.44194 1.45049 1.45753 Alpha virt. eigenvalues -- 1.47716 1.48193 1.48756 1.49219 1.49303 Alpha virt. eigenvalues -- 1.50269 1.51552 1.52438 1.53839 1.54499 Alpha virt. eigenvalues -- 1.55753 1.56724 1.57154 1.57778 1.58714 Alpha virt. eigenvalues -- 1.61112 1.63321 1.65574 1.65828 1.66963 Alpha virt. eigenvalues -- 1.68098 1.70311 1.71435 1.72229 1.74153 Alpha virt. eigenvalues -- 1.76089 1.76930 1.78730 1.78765 1.79762 Alpha virt. eigenvalues -- 1.80637 1.80809 1.81931 1.82323 1.83809 Alpha virt. eigenvalues -- 1.84366 1.84804 1.85389 1.85739 1.86214 Alpha virt. eigenvalues -- 1.87323 1.87641 1.89020 1.89741 1.90310 Alpha virt. eigenvalues -- 1.90977 1.91431 1.92836 1.94388 1.95802 Alpha virt. eigenvalues -- 1.95974 1.96761 1.96920 1.97418 1.97565 Alpha virt. eigenvalues -- 1.98195 1.98358 1.99771 2.00136 2.00965 Alpha virt. eigenvalues -- 2.01155 2.01475 2.02691 2.03191 2.04228 Alpha virt. eigenvalues -- 2.04935 2.05227 2.05867 2.07840 2.09044 Alpha virt. eigenvalues -- 2.09104 2.09763 2.10334 2.10820 2.11761 Alpha virt. eigenvalues -- 2.12829 2.13474 2.14118 2.14437 2.15813 Alpha virt. eigenvalues -- 2.16381 2.16757 2.18758 2.19603 2.20074 Alpha virt. eigenvalues -- 2.21861 2.22245 2.24483 2.24997 2.26160 Alpha virt. eigenvalues -- 2.26994 2.27932 2.28223 2.28894 2.29451 Alpha virt. eigenvalues -- 2.30395 2.30573 2.31100 2.32076 2.32162 Alpha virt. eigenvalues -- 2.33116 2.34389 2.34476 2.36065 2.36367 Alpha virt. eigenvalues -- 2.38286 2.38456 2.38678 2.40293 2.40870 Alpha virt. eigenvalues -- 2.41908 2.42286 2.42881 2.43683 2.44193 Alpha virt. eigenvalues -- 2.44733 2.46543 2.47476 2.48060 2.49087 Alpha virt. eigenvalues -- 2.50164 2.51038 2.51664 2.51974 2.53022 Alpha virt. eigenvalues -- 2.53537 2.55129 2.55713 2.55915 2.57502 Alpha virt. eigenvalues -- 2.58613 2.59423 2.59910 2.60383 2.60640 Alpha virt. eigenvalues -- 2.60896 2.61341 2.62157 2.63521 2.64282 Alpha virt. eigenvalues -- 2.64682 2.66289 2.66750 2.67430 2.67946 Alpha virt. eigenvalues -- 2.68529 2.70141 2.70828 2.71087 2.71430 Alpha virt. eigenvalues -- 2.73782 2.74740 2.76486 2.77101 2.78065 Alpha virt. eigenvalues -- 2.78315 2.79554 2.81084 2.81719 2.84152 Alpha virt. eigenvalues -- 2.84764 2.85875 2.86019 2.87643 2.89591 Alpha virt. eigenvalues -- 2.90526 2.92273 2.92458 2.94185 2.96123 Alpha virt. eigenvalues -- 2.98256 2.98893 3.02582 3.05533 3.05857 Alpha virt. eigenvalues -- 3.06103 3.08355 3.10776 3.11374 3.13151 Alpha virt. eigenvalues -- 3.16190 3.18104 3.19634 3.20047 3.20075 Alpha virt. eigenvalues -- 3.22221 3.24066 3.26394 3.29608 3.30415 Alpha virt. eigenvalues -- 3.35363 3.35722 3.37412 3.39215 3.45144 Alpha virt. eigenvalues -- 3.45454 3.46193 3.46964 3.49745 3.50970 Alpha virt. eigenvalues -- 3.51739 3.55604 3.57460 3.77436 3.82030 Alpha virt. eigenvalues -- 3.82718 4.00983 4.04287 4.06939 4.09822 Alpha virt. eigenvalues -- 4.10259 4.11713 4.15071 4.16667 4.16982 Alpha virt. eigenvalues -- 4.18541 4.20118 4.24847 4.29428 4.33523 Alpha virt. eigenvalues -- 4.37921 4.38296 4.42956 4.43637 4.45090 Alpha virt. eigenvalues -- 4.45694 4.50033 4.53311 4.61705 4.64823 Alpha virt. eigenvalues -- 4.65228 4.77147 4.87919 4.91559 5.32409 Alpha virt. eigenvalues -- 5.76319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328476 -0.000094 -0.000000 0.000089 0.000116 -0.089441 2 F -0.000094 9.117394 -0.000001 0.000016 -0.001484 -0.000001 3 F -0.000000 -0.000001 9.096009 0.000000 -0.000000 -0.000000 4 O 0.000089 0.000016 0.000000 8.248488 -0.004331 0.002744 5 N 0.000116 -0.001484 -0.000000 -0.004331 6.798787 0.000009 6 N -0.089441 -0.000001 -0.000000 0.002744 0.000009 6.893760 7 N -0.000002 -0.000007 -0.000000 -0.013020 0.261451 0.000002 8 N 0.000000 0.000024 -0.000000 -0.000009 -0.084027 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003988 0.001336 0.000000 0.227510 -0.044087 -0.003548 11 C -0.062118 -0.005687 -0.000000 -0.066655 0.003839 -0.064838 12 C 0.003764 -0.001180 -0.000000 -0.049504 0.232879 -0.003011 13 C -0.000242 -0.061308 0.000035 -0.061245 -0.015981 0.000004 14 C 0.003389 0.000088 -0.000000 -0.003005 -0.000093 -0.006104 15 C 0.316664 -0.000001 0.000000 -0.002641 0.000455 0.456511 16 C -0.000059 0.269452 0.003202 0.003062 0.000488 -0.000001 17 C 0.000004 0.002853 0.003128 -0.006783 0.000368 0.000003 18 C -0.084361 0.000000 0.000000 0.000310 -0.000005 0.437471 19 C -0.000001 -0.039629 -0.039244 -0.000047 0.000034 0.000000 20 C -0.000000 -0.000009 -0.042303 0.000924 0.000016 0.000000 21 C -0.000003 0.000707 0.000000 -0.000173 0.382565 -0.000000 22 C 0.323285 0.000000 0.000000 -0.000013 -0.000001 -0.117581 23 C -0.000000 0.002388 0.285610 -0.000017 0.000021 0.000000 24 C 0.003852 0.000000 -0.000000 0.000020 -0.000000 -0.070667 25 C 0.000000 -0.000001 0.000000 0.000163 -0.118954 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.004807 27 C 0.000110 -0.000000 0.000000 -0.000084 0.000000 -0.008414 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000738 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001056 0.010797 0.000000 0.003155 0.000014 0.003766 33 H -0.002122 0.000194 0.000000 -0.000425 -0.036960 0.001439 34 H 0.001933 0.008598 0.000000 0.003522 -0.033099 0.000184 35 H 0.000208 -0.000002 -0.000000 0.006644 -0.000002 0.007151 36 H -0.000161 0.000006 0.000000 -0.000376 -0.000001 0.000279 37 H 0.000836 -0.000000 0.000000 0.000204 0.000001 -0.000321 38 H 0.000006 0.000002 0.000000 0.292458 -0.006171 -0.000005 39 H -0.000000 -0.000019 -0.000021 0.016381 0.000040 -0.000000 40 H 0.000000 -0.000741 -0.001770 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001155 0.000003 -0.000001 0.000000 42 H -0.000000 0.001552 -0.000000 -0.000000 -0.043093 -0.000000 43 H -0.029298 0.000000 -0.000000 -0.000000 0.000000 0.003870 44 H 0.000000 -0.000000 0.000000 0.000003 0.004923 -0.000000 45 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000013 46 H 0.000097 -0.000000 -0.000000 0.000359 -0.000000 0.013956 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.003988 -0.062118 0.003764 2 F -0.000007 0.000024 0.000000 0.001336 -0.005687 -0.001180 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013020 -0.000009 -0.000000 0.227510 -0.066655 -0.049504 5 N 0.261451 -0.084027 0.000000 -0.044087 0.003839 0.232879 6 N 0.000002 0.000000 -0.000000 -0.003548 -0.064838 -0.003011 7 N 6.846721 -0.068668 -0.000000 -0.000249 0.000073 -0.058295 8 N -0.068668 6.761561 0.000000 -0.000122 0.000000 0.005386 9 N -0.000000 0.000000 6.712221 -0.000000 0.000000 0.000000 10 C -0.000249 -0.000122 -0.000000 4.934921 0.354692 0.339080 11 C 0.000073 0.000000 0.000000 0.354692 5.124506 -0.054752 12 C -0.058295 0.005386 0.000000 0.339080 -0.054752 5.028699 13 C -0.001159 -0.000781 -0.000000 0.284266 -0.069595 -0.072251 14 C -0.000001 0.000000 -0.000000 -0.045519 0.357946 0.005477 15 C -0.000018 -0.000000 0.000000 -0.044487 0.319244 -0.008540 16 C 0.000078 -0.000309 0.000000 -0.047516 0.001194 -0.005147 17 C 0.000828 -0.000134 -0.000000 -0.041893 -0.004058 0.004177 18 C 0.000000 -0.000000 -0.000000 0.000311 0.004822 -0.000145 19 C -0.000002 -0.000036 0.000000 0.005343 0.000136 -0.000126 20 C -0.000094 0.000023 0.000000 0.005434 -0.000075 -0.000080 21 C -0.111178 0.508395 0.000000 -0.002373 -0.000007 -0.035695 22 C 0.000000 -0.000000 -0.000000 0.000067 0.002736 -0.000277 23 C 0.000007 -0.000003 0.000000 -0.000053 -0.000002 0.000001 24 C 0.000000 0.000000 0.000012 -0.000003 -0.000083 0.000010 25 C 0.468894 0.459848 0.000000 0.000496 0.000008 0.008331 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000095 -0.000001 -0.000018 0.000000 28 C -0.000000 -0.000000 0.000426 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000443 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.099334 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.896128 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034171 0.387791 -0.004988 33 H 0.000360 -0.000200 -0.000000 -0.037898 -0.008372 0.383430 34 H 0.004008 0.000255 0.000000 -0.028105 -0.001811 0.374550 35 H 0.000001 0.000000 -0.000000 -0.007846 -0.032731 0.000235 36 H 0.000000 -0.000000 0.000000 -0.007120 -0.033465 0.000060 37 H 0.000000 0.000000 0.000000 0.004704 -0.031698 -0.000070 38 H 0.042097 0.000208 -0.000000 -0.031088 0.006755 -0.007187 39 H -0.000052 -0.000002 -0.000000 -0.011907 -0.000112 0.000507 40 H 0.000000 -0.000000 0.000000 -0.000082 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000094 0.000001 0.000001 42 H 0.002666 -0.027070 0.000000 -0.000020 0.000008 0.001589 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000033 0.000000 44 H -0.047081 -0.039911 -0.000000 0.000005 0.000000 -0.000130 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000056 -0.000000 47 H -0.000000 -0.000000 0.000552 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000539 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000242 0.003389 0.316664 -0.000059 0.000004 -0.084361 2 F -0.061308 0.000088 -0.000001 0.269452 0.002853 0.000000 3 F 0.000035 -0.000000 0.000000 0.003202 0.003128 0.000000 4 O -0.061245 -0.003005 -0.002641 0.003062 -0.006783 0.000310 5 N -0.015981 -0.000093 0.000455 0.000488 0.000368 -0.000005 6 N 0.000004 -0.006104 0.456511 -0.000001 0.000003 0.437471 7 N -0.001159 -0.000001 -0.000018 0.000078 0.000828 0.000000 8 N -0.000781 0.000000 -0.000000 -0.000309 -0.000134 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.284266 -0.045519 -0.044487 -0.047516 -0.041893 0.000311 11 C -0.069595 0.357946 0.319244 0.001194 -0.004058 0.004822 12 C -0.072251 0.005477 -0.008540 -0.005147 0.004177 -0.000145 13 C 5.219625 -0.012034 0.006076 0.445931 0.517740 0.000012 14 C -0.012034 4.963344 -0.054426 -0.000833 0.000327 0.000275 15 C 0.006076 -0.054426 5.136093 0.000136 -0.000138 -0.071010 16 C 0.445931 -0.000833 0.000136 4.620365 -0.019812 -0.000000 17 C 0.517740 0.000327 -0.000138 -0.019812 4.933732 -0.000000 18 C 0.000012 0.000275 -0.071010 -0.000000 -0.000000 4.709902 19 C -0.080761 -0.000040 -0.000000 0.468568 -0.037242 0.000000 20 C -0.042884 -0.000026 0.000002 -0.034451 0.462359 -0.000000 21 C 0.003025 -0.000000 -0.000006 0.003881 -0.000163 0.000000 22 C -0.000001 -0.000060 -0.070945 0.000000 -0.000000 0.522677 23 C -0.029272 0.000016 0.000000 -0.005231 -0.013764 0.000000 24 C 0.000000 -0.000011 0.013614 0.000000 -0.000000 0.341136 25 C 0.000888 0.000000 0.000000 0.000017 0.000808 -0.000000 26 C 0.000000 -0.000000 -0.000075 -0.000000 -0.000000 -0.048750 27 C -0.000000 -0.000006 -0.000171 0.000000 0.000000 -0.040022 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006545 29 C -0.000000 -0.000000 -0.000019 0.000000 0.000000 0.006725 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000589 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000003 32 H -0.010945 -0.032108 -0.037077 0.001209 0.000177 -0.000097 33 H 0.006132 -0.000163 0.003728 0.000125 -0.000083 0.001064 34 H -0.004110 -0.000039 0.000643 0.001381 -0.000475 -0.000013 35 H -0.000481 0.395789 -0.010124 -0.000017 0.000436 0.000101 36 H 0.007242 0.385634 0.005921 0.000588 0.001433 -0.000003 37 H 0.000065 0.389440 -0.002139 0.000035 0.000005 -0.000082 38 H -0.000067 -0.000073 -0.000045 0.000105 0.000592 -0.000001 39 H -0.037151 0.000377 -0.000023 0.004515 0.373718 -0.000000 40 H 0.005153 0.000000 -0.000000 -0.026144 -0.000176 -0.000000 41 H 0.003429 -0.000001 -0.000000 0.000308 -0.028974 -0.000000 42 H -0.000008 -0.000000 0.000001 -0.000136 -0.000009 -0.000000 43 H -0.000000 0.000001 0.002234 -0.000000 0.000000 -0.004783 44 H 0.000011 0.000000 -0.000000 0.000001 0.000015 0.000000 45 H 0.000000 0.000000 -0.000002 -0.000000 -0.000000 -0.010513 46 H 0.000000 0.000003 -0.000305 -0.000000 0.000000 -0.010425 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000163 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000160 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.323285 -0.000000 0.003852 2 F -0.039629 -0.000009 0.000707 0.000000 0.002388 0.000000 3 F -0.039244 -0.042303 0.000000 0.000000 0.285610 -0.000000 4 O -0.000047 0.000924 -0.000173 -0.000013 -0.000017 0.000020 5 N 0.000034 0.000016 0.382565 -0.000001 0.000021 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.117581 0.000000 -0.070667 7 N -0.000002 -0.000094 -0.111178 0.000000 0.000007 0.000000 8 N -0.000036 0.000023 0.508395 -0.000000 -0.000003 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 10 C 0.005343 0.005434 -0.002373 0.000067 -0.000053 -0.000003 11 C 0.000136 -0.000075 -0.000007 0.002736 -0.000002 -0.000083 12 C -0.000126 -0.000080 -0.035695 -0.000277 0.000001 0.000010 13 C -0.080761 -0.042884 0.003025 -0.000001 -0.029272 0.000000 14 C -0.000040 -0.000026 -0.000000 -0.000060 0.000016 -0.000011 15 C -0.000000 0.000002 -0.000006 -0.070945 0.000000 0.013614 16 C 0.468568 -0.034451 0.003881 0.000000 -0.005231 0.000000 17 C -0.037242 0.462359 -0.000163 -0.000000 -0.013764 -0.000000 18 C 0.000000 -0.000000 0.000000 0.522677 0.000000 0.341136 19 C 5.190098 -0.086164 0.000183 0.000000 0.472222 0.000000 20 C -0.086164 5.042065 0.000037 0.000000 0.521495 -0.000000 21 C 0.000183 0.000037 4.701811 0.000000 -0.000101 -0.000000 22 C 0.000000 0.000000 0.000000 5.434614 -0.000000 -0.076188 23 C 0.472222 0.521495 -0.000101 -0.000000 4.471613 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.076188 -0.000000 4.828375 25 C -0.000022 -0.000026 -0.124170 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019071 0.000000 0.551495 27 C -0.000000 0.000000 0.000000 0.012342 -0.000000 0.502356 28 C -0.000000 0.000000 0.000000 0.000199 -0.000000 -0.028521 29 C -0.000000 0.000000 0.000000 -0.000220 0.000000 -0.030744 30 C 0.000000 -0.000000 -0.000000 -0.000002 0.000000 -0.025110 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001084 32 H 0.000161 0.000031 -0.000016 0.000090 -0.000024 0.000003 33 H 0.000003 0.000001 0.002127 -0.000076 -0.000000 -0.000019 34 H 0.000331 0.000005 -0.001846 -0.000069 -0.000007 0.000000 35 H 0.000002 0.000004 -0.000000 0.000028 -0.000000 -0.000030 36 H -0.000123 0.000004 0.000000 0.000002 -0.000008 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000053 -0.000000 0.000001 38 H 0.000006 -0.000065 0.000896 0.000001 -0.000006 -0.000001 39 H 0.000249 -0.026836 -0.000002 0.000000 0.002807 -0.000000 40 H 0.361216 0.005168 0.000009 0.000000 -0.026363 -0.000000 41 H 0.005431 0.372200 0.000000 0.000000 -0.031878 -0.000000 42 H -0.000040 0.000006 0.394407 -0.000000 -0.000003 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.364390 0.000000 -0.006470 44 H 0.000000 0.000001 0.005962 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004761 0.000000 -0.034678 46 H 0.000000 -0.000000 -0.000000 0.000624 0.000000 -0.039236 47 H -0.000000 0.000000 -0.000000 0.000005 0.000000 0.002563 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.002759 25 26 27 28 29 30 1 S 0.000000 0.000242 0.000110 -0.000001 0.000016 -0.000001 2 F -0.000001 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 0.000163 0.000000 -0.000084 -0.000000 -0.000000 0.000000 5 N -0.118954 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004807 -0.008414 -0.000115 0.000738 -0.000011 7 N 0.468894 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.459848 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000097 -0.000095 0.000426 0.000443 -0.099334 10 C 0.000496 -0.000000 -0.000001 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000018 -0.000000 -0.000000 0.000000 12 C 0.008331 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000888 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000075 -0.000171 0.000003 -0.000019 0.000001 16 C 0.000017 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000808 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.048750 -0.040022 0.006545 0.006725 0.000589 19 C -0.000022 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000026 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124170 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019071 0.012342 0.000199 -0.000220 -0.000002 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.551495 0.502356 -0.028521 -0.030744 -0.025110 25 C 4.678144 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940985 -0.063987 0.519925 -0.049550 -0.041806 27 C 0.000000 -0.063987 4.972341 -0.048078 0.498320 -0.039143 28 C 0.000000 0.519925 -0.048078 4.833625 -0.030364 0.543083 29 C -0.000000 -0.049550 0.498320 -0.030364 4.858828 0.539503 30 C -0.000000 -0.041806 -0.039143 0.543083 0.539503 4.911539 31 C 0.000000 0.005037 0.004637 -0.037728 -0.037934 0.241495 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000114 -0.000001 -0.000004 -0.000000 0.000000 0.000000 34 H -0.000297 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000008 -0.000000 0.000001 0.000000 36 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000276 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000018 -0.000000 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 0.005407 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002693 -0.000185 0.000123 0.000003 -0.000001 44 H 0.405967 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.372704 0.004446 -0.030221 0.000541 0.003358 46 H -0.000000 0.004346 0.377502 0.000479 -0.033270 0.003533 47 H 0.000000 -0.026139 0.000565 0.379026 0.003628 -0.039464 48 H 0.000000 0.000518 -0.026274 0.003695 0.379821 -0.040543 31 32 33 34 35 36 1 S -0.000000 -0.001056 -0.002122 0.001933 0.000208 -0.000161 2 F 0.000000 0.010797 0.000194 0.008598 -0.000002 0.000006 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003155 -0.000425 0.003522 0.006644 -0.000376 5 N -0.000000 0.000014 -0.036960 -0.033099 -0.000002 -0.000001 6 N -0.000000 0.003766 0.001439 0.000184 0.007151 0.000279 7 N -0.000000 0.000005 0.000360 0.004008 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000200 0.000255 0.000000 -0.000000 9 N 0.896128 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034171 -0.037898 -0.028105 -0.007846 -0.007120 11 C 0.000000 0.387791 -0.008372 -0.001811 -0.032731 -0.033465 12 C 0.000000 -0.004988 0.383430 0.374550 0.000235 0.000060 13 C -0.000000 -0.010945 0.006132 -0.004110 -0.000481 0.007242 14 C -0.000000 -0.032108 -0.000163 -0.000039 0.395789 0.385634 15 C 0.000000 -0.037077 0.003728 0.000643 -0.010124 0.005921 16 C 0.000000 0.001209 0.000125 0.001381 -0.000017 0.000588 17 C -0.000000 0.000177 -0.000083 -0.000475 0.000436 0.001433 18 C -0.000003 -0.000097 0.001064 -0.000013 0.000101 -0.000003 19 C 0.000000 0.000161 0.000003 0.000331 0.000002 -0.000123 20 C -0.000000 0.000031 0.000001 0.000005 0.000004 0.000004 21 C -0.000000 -0.000016 0.002127 -0.001846 -0.000000 0.000000 22 C -0.000000 0.000090 -0.000076 -0.000069 0.000028 0.000002 23 C 0.000000 -0.000024 -0.000000 -0.000007 -0.000000 -0.000008 24 C 0.001084 0.000003 -0.000019 0.000000 -0.000030 -0.000000 25 C 0.000000 0.000000 0.000114 -0.000297 -0.000000 -0.000000 26 C 0.005037 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 27 C 0.004637 0.000000 -0.000004 0.000000 -0.000008 0.000000 28 C -0.037728 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.037934 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.241495 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.680260 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.569045 0.000207 0.002248 0.004348 -0.002897 33 H -0.000000 0.000207 0.520953 -0.019722 0.000013 0.000000 34 H -0.000000 0.002248 -0.019722 0.520730 -0.000001 -0.000002 35 H -0.000000 0.004348 0.000013 -0.000001 0.533041 -0.025674 36 H -0.000000 -0.002897 0.000000 -0.000002 -0.025674 0.562602 37 H 0.000000 -0.004148 0.000001 -0.000008 -0.026304 -0.025939 38 H 0.000000 -0.000179 0.000592 0.000082 -0.000154 -0.000055 39 H 0.000000 -0.000015 -0.000018 -0.000029 0.000058 0.000032 40 H 0.000000 0.000006 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 42 H -0.000000 -0.000006 -0.000035 0.001402 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000196 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000178 0.000000 0.000018 -0.000000 0.000145 -0.000000 47 H -0.004641 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004792 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000836 0.000006 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000741 0.000001 0.001552 3 F 0.000000 0.000000 -0.000021 -0.001770 -0.001155 -0.000000 4 O 0.000204 0.292458 0.016381 0.000000 0.000003 -0.000000 5 N 0.000001 -0.006171 0.000040 0.000000 -0.000001 -0.043093 6 N -0.000321 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.042097 -0.000052 0.000000 -0.000001 0.002666 8 N 0.000000 0.000208 -0.000002 -0.000000 0.000000 -0.027070 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004704 -0.031088 -0.011907 -0.000082 -0.000094 -0.000020 11 C -0.031698 0.006755 -0.000112 0.000002 0.000001 0.000008 12 C -0.000070 -0.007187 0.000507 0.000001 0.000001 0.001589 13 C 0.000065 -0.000067 -0.037151 0.005153 0.003429 -0.000008 14 C 0.389440 -0.000073 0.000377 0.000000 -0.000001 -0.000000 15 C -0.002139 -0.000045 -0.000023 -0.000000 -0.000000 0.000001 16 C 0.000035 0.000105 0.004515 -0.026144 0.000308 -0.000136 17 C 0.000005 0.000592 0.373718 -0.000176 -0.028974 -0.000009 18 C -0.000082 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000249 0.361216 0.005431 -0.000040 20 C 0.000002 -0.000065 -0.026836 0.005168 0.372200 0.000006 21 C 0.000000 0.000896 -0.000002 0.000009 0.000000 0.394407 22 C -0.000053 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.002807 -0.026363 -0.031878 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000276 0.000018 -0.000000 0.000000 0.005407 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 -0.004148 -0.000179 -0.000015 0.000006 0.000000 -0.000006 33 H 0.000001 0.000592 -0.000018 -0.000000 -0.000000 -0.000035 34 H -0.000008 0.000082 -0.000029 -0.000000 -0.000000 0.001402 35 H -0.026304 -0.000154 0.000058 0.000000 -0.000000 0.000000 36 H -0.025939 -0.000055 0.000032 -0.000001 -0.000002 -0.000000 37 H 0.558944 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.342155 -0.000179 -0.000000 0.000002 -0.000013 39 H 0.000007 -0.000179 0.520453 0.000009 -0.004126 0.000000 40 H -0.000000 -0.000000 0.000009 0.506475 -0.000099 0.000019 41 H 0.000000 0.000002 -0.004126 -0.000099 0.521316 -0.000000 42 H 0.000000 -0.000013 0.000000 0.000019 -0.000000 0.468024 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 -0.000089 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 -0.029298 0.000000 -0.000001 0.000097 -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 0.000359 -0.000000 -0.000000 5 N 0.000000 0.004923 0.000000 -0.000000 0.000000 0.000000 6 N 0.003870 -0.000000 0.000013 0.013956 0.000001 -0.000003 7 N 0.000000 -0.047081 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039911 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000552 0.000539 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 -0.000130 0.000000 -0.000000 -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 0.002234 -0.000000 -0.000002 -0.000305 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004783 0.000000 -0.010513 -0.010425 -0.000163 -0.000160 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 0.005962 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364390 -0.000000 0.004761 0.000624 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.006470 0.000000 -0.034678 -0.039236 0.002563 0.002759 25 C 0.000000 0.405967 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002693 -0.000000 0.372704 0.004346 -0.026139 0.000518 27 C -0.000185 0.000000 0.004446 0.377502 0.000565 -0.026274 28 C 0.000123 -0.000000 -0.030221 0.000479 0.379026 0.003695 29 C 0.000003 -0.000000 0.000541 -0.033270 0.003628 0.379821 30 C -0.000001 -0.000000 0.003358 0.003533 -0.039464 -0.040543 31 C 0.000000 0.000000 -0.000196 -0.000178 -0.004641 -0.004792 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000018 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 -0.000089 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.468185 -0.000000 0.001566 -0.000008 -0.000000 0.000000 44 H -0.000000 0.497766 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001566 -0.000000 0.541269 -0.000125 -0.004027 0.000015 46 H -0.000008 -0.000000 -0.000125 0.520540 0.000014 -0.003994 47 H -0.000000 -0.000000 -0.004027 0.000014 0.518693 -0.000125 48 H 0.000000 0.000000 0.000015 -0.003994 -0.000125 0.519216 Mulliken charges: 1 1 S 0.289862 2 F -0.305244 3 F -0.303492 4 O -0.597726 5 N -0.297717 6 N -0.462646 7 N -0.327366 8 N -0.514428 9 N -0.510793 10 C 0.234004 11 C -0.127590 12 C -0.086798 13 C 0.000642 14 C -0.347565 15 C 0.040868 16 C 0.315014 17 C -0.149000 18 C 0.238597 19 C -0.220505 20 C -0.176763 21 C 0.271729 22 C -0.381265 23 C 0.350552 24 C 0.064482 25 C 0.214644 26 C -0.153279 27 C -0.146130 28 C -0.112101 29 C -0.106464 30 C 0.042313 31 C 0.256831 32 H 0.144678 33 H 0.185607 34 H 0.169756 35 H 0.155172 36 H 0.132024 37 H 0.136515 38 H 0.359637 39 H 0.161320 40 H 0.177317 41 H 0.163638 42 H 0.195444 43 H 0.197723 44 H 0.172588 45 H 0.151090 46 H 0.165982 47 H 0.169514 48 H 0.169329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289862 2 F -0.305244 3 F -0.303492 4 O -0.238089 5 N -0.297717 6 N -0.462646 7 N -0.327366 8 N -0.514428 9 N -0.510793 10 C 0.234004 11 C 0.017088 12 C 0.268565 13 C 0.000642 14 C 0.076146 15 C 0.040868 16 C 0.315014 17 C 0.012320 18 C 0.238597 19 C -0.043189 20 C -0.013125 21 C 0.467173 22 C -0.183542 23 C 0.350552 24 C 0.064482 25 C 0.387232 26 C -0.002190 27 C 0.019852 28 C 0.057414 29 C 0.062864 30 C 0.042313 31 C 0.256831 APT charges: 1 1 S -0.202051 2 F -0.636773 3 F -0.692485 4 O -0.849894 5 N -0.379739 6 N -0.685141 7 N -0.413530 8 N -0.623428 9 N -0.555994 10 C 0.650632 11 C 0.066036 12 C 0.314087 13 C -0.247060 14 C 0.004023 15 C 0.500652 16 C 0.690282 17 C 0.048084 18 C 0.124444 19 C -0.257959 20 C -0.205167 21 C 0.409706 22 C -0.054633 23 C 0.813954 24 C 0.345877 25 C 0.327607 26 C -0.205413 27 C -0.227597 28 C 0.052541 29 C 0.082332 30 C -0.116722 31 C 0.438314 32 H 0.000413 33 H -0.005993 34 H 0.058136 35 H 0.041576 36 H -0.006855 37 H -0.012033 38 H 0.462897 39 H 0.110490 40 H 0.115743 41 H 0.081164 42 H 0.123635 43 H 0.131606 44 H 0.081815 45 H 0.061347 46 H 0.108081 47 H 0.067369 48 H 0.065624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.202051 2 F -0.636773 3 F -0.692485 4 O -0.386997 5 N -0.379739 6 N -0.685141 7 N -0.413530 8 N -0.623428 9 N -0.555994 10 C 0.650632 11 C 0.066449 12 C 0.366231 13 C -0.247060 14 C 0.026711 15 C 0.500652 16 C 0.690282 17 C 0.158574 18 C 0.124444 19 C -0.142216 20 C -0.124003 21 C 0.533341 22 C 0.076974 23 C 0.813954 24 C 0.345877 25 C 0.409422 26 C -0.144066 27 C -0.119517 28 C 0.119910 29 C 0.147956 30 C -0.116722 31 C 0.438314 Electronic spatial extent (au): = 17374.1127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6334 Y= -2.9900 Z= 4.8846 Tot= 7.3666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.4896 YY= -190.3277 ZZ= -166.4031 XY= -2.0955 XZ= 26.2374 YZ= -6.5637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0828 YY= 12.0791 ZZ= 36.0037 XY= -2.0955 XZ= 26.2374 YZ= -6.5637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.1375 YYY= 18.5749 ZZZ= -39.9406 XYY= 11.9389 XXY= -128.4709 XXZ= 219.0452 XZZ= -29.2447 YZZ= 14.4221 YYZ= -37.3546 XYZ= 22.4235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25672.2968 YYYY= -2682.8073 ZZZZ= -1987.4901 XXXY= -330.8615 XXXZ= 1700.5849 YYYX= 477.0500 YYYZ= 25.3427 ZZZX= 86.1829 ZZZY= 114.4139 XXYY= -3844.9527 XXZZ= -3450.4476 YYZZ= -790.3987 XXYZ= 19.8380 YYXZ= 69.2483 ZZXY= 20.6984 N-N= 3.108298540359D+03 E-N=-1.041671769201D+04 KE= 1.782441728699D+03 Exact polarizability: 462.531 30.566 212.540 -31.108 -52.381 345.026 Approx polarizability: 432.011 28.957 220.538 -34.427 -57.376 384.191 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 --- -4.2079 -3.4812 -1.1072 -0.0018 -0.0018 -0.0013 Low frequencies --- 11.3944 22.1663 23.8555 Diagonal vibrational polarizability: 60.7701145 184.0107632 67.6893544 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 -- 11.2546 22.1261 23.8413 Red. masses -- 9.0514 7.9918 3.8778 Frc consts -- 0.0007 0.0023 0.0013 IR Inten -- 0.4986 0.4543 0.0537 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.03 -0.03 0.04 -0.10 -0.01 -0.02 -0.01 2 9 0.05 0.07 0.04 0.11 -0.05 0.01 0.01 -0.04 -0.01 3 9 -0.07 0.09 0.17 -0.08 -0.05 0.22 -0.01 0.06 0.00 4 8 -0.02 -0.12 -0.10 -0.08 0.05 -0.12 0.01 -0.02 -0.00 5 7 0.12 -0.00 -0.11 -0.03 0.01 -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 -0.00 7 7 0.12 -0.05 -0.14 -0.10 0.02 -0.06 0.04 -0.01 0.02 8 7 0.18 0.06 -0.11 -0.07 -0.03 0.03 0.04 -0.00 0.02 9 7 -0.07 0.25 0.11 0.17 -0.13 0.18 -0.02 0.04 -0.00 10 6 0.01 -0.06 -0.05 -0.02 0.03 -0.09 0.00 -0.02 -0.00 11 6 -0.02 -0.07 -0.03 0.02 0.04 -0.13 -0.00 -0.03 -0.02 12 6 0.08 -0.03 -0.09 0.01 0.03 -0.09 0.01 -0.03 0.00 13 6 -0.01 -0.02 0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 14 6 -0.04 -0.09 -0.01 0.05 0.08 -0.16 -0.00 -0.01 -0.03 15 6 -0.02 -0.09 -0.03 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 -0.01 -0.01 17 6 -0.05 -0.05 0.01 -0.12 0.02 0.02 -0.00 0.02 0.00 18 6 -0.03 -0.07 -0.00 0.01 0.05 -0.05 -0.01 -0.01 0.00 19 6 -0.01 0.08 0.10 0.01 -0.05 0.11 -0.00 0.01 -0.00 20 6 -0.07 -0.01 0.07 -0.13 0.00 0.09 -0.01 0.05 0.00 21 6 0.16 0.06 -0.09 -0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 -0.03 -0.13 -0.02 -0.03 0.04 -0.06 -0.02 -0.00 0.00 23 6 -0.05 0.05 0.11 -0.07 -0.03 0.14 -0.01 0.04 0.00 24 6 -0.04 -0.01 0.02 0.03 0.02 -0.00 -0.01 0.00 0.00 25 6 0.15 -0.00 -0.14 -0.12 -0.01 -0.01 0.04 0.00 0.03 26 6 -0.03 -0.03 0.01 0.00 0.02 0.05 -0.04 0.23 0.07 27 6 -0.05 0.08 0.04 0.10 -0.01 -0.01 0.02 -0.22 -0.07 28 6 -0.04 0.03 0.03 0.03 -0.02 0.10 -0.04 0.24 0.07 29 6 -0.05 0.14 0.07 0.13 -0.05 0.03 0.01 -0.21 -0.07 30 6 -0.05 0.12 0.06 0.10 -0.05 0.09 -0.01 0.02 -0.00 31 6 -0.06 0.19 0.09 0.14 -0.09 0.14 -0.02 0.03 -0.00 32 1 -0.04 -0.04 -0.02 0.03 -0.01 -0.15 -0.00 -0.03 -0.02 33 1 0.10 -0.07 -0.13 0.01 0.05 -0.14 0.01 -0.04 0.01 34 1 0.09 0.02 -0.07 0.07 0.02 -0.08 0.00 -0.03 0.00 35 1 -0.01 -0.13 -0.01 0.07 0.11 -0.13 0.00 -0.01 -0.02 36 1 -0.04 -0.06 -0.03 0.06 0.10 -0.19 -0.00 -0.00 -0.03 37 1 -0.09 -0.10 0.01 0.05 0.07 -0.19 -0.01 -0.02 -0.03 38 1 0.02 -0.12 -0.12 -0.10 0.05 -0.11 0.02 -0.01 0.01 39 1 -0.07 -0.10 -0.02 -0.17 0.05 -0.02 -0.00 0.03 0.00 40 1 0.01 0.13 0.14 0.07 -0.08 0.15 -0.00 0.00 -0.01 41 1 -0.11 -0.04 0.08 -0.20 0.02 0.12 -0.01 0.07 0.01 42 1 0.17 0.11 -0.06 0.05 -0.03 0.02 0.01 -0.02 0.00 43 1 -0.03 -0.15 -0.01 -0.05 0.03 -0.04 -0.02 -0.00 0.01 44 1 0.16 -0.02 -0.16 -0.18 -0.01 -0.00 0.06 0.01 0.03 45 1 -0.03 -0.10 -0.01 -0.05 0.05 0.06 -0.05 0.42 0.14 46 1 -0.05 0.10 0.05 0.13 -0.01 -0.06 0.04 -0.39 -0.12 47 1 -0.04 0.01 0.03 0.00 -0.02 0.14 -0.06 0.42 0.13 48 1 -0.06 0.21 0.09 0.19 -0.07 0.03 0.03 -0.38 -0.13 4 5 6 A A A Frequencies -- 33.7316 37.8916 50.4322 Red. masses -- 8.4110 7.1585 8.1989 Frc consts -- 0.0056 0.0061 0.0123 IR Inten -- 0.7813 0.9557 0.6306 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.06 0.04 0.03 -0.04 0.00 -0.07 0.26 0.02 2 9 0.05 -0.27 -0.03 -0.01 0.24 0.02 -0.01 -0.05 -0.04 3 9 -0.05 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 0.01 -0.11 -0.04 5 7 -0.03 -0.05 -0.03 -0.03 -0.04 0.00 0.04 -0.10 0.01 6 7 0.02 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.14 -0.05 7 7 0.05 -0.04 -0.01 -0.20 -0.10 -0.06 -0.03 -0.12 -0.01 8 7 -0.13 -0.16 -0.23 -0.16 -0.19 0.06 0.17 0.04 0.22 9 7 0.00 0.00 -0.03 0.01 0.05 0.01 0.00 0.02 0.04 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.11 -0.04 11 6 0.03 -0.04 0.03 0.02 -0.01 0.01 0.01 -0.11 -0.04 12 6 -0.04 -0.04 0.03 0.06 0.01 -0.03 0.03 -0.12 -0.04 13 6 0.01 -0.04 0.02 0.04 0.01 -0.02 0.00 -0.08 -0.04 14 6 0.04 -0.03 0.03 0.01 -0.04 0.04 0.02 -0.10 -0.04 15 6 0.03 -0.01 0.03 0.03 -0.02 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 -0.02 0.15 0.05 0.06 -0.09 -0.04 0.00 -0.08 -0.04 18 6 0.02 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.02 19 6 0.01 -0.02 0.01 -0.00 0.21 0.01 -0.02 0.04 -0.02 20 6 -0.04 0.25 0.06 0.05 -0.04 -0.03 -0.01 -0.02 -0.03 21 6 -0.14 -0.12 -0.16 -0.01 -0.10 0.07 0.16 -0.00 0.15 22 6 0.02 0.07 0.03 0.04 -0.05 -0.00 -0.07 0.28 0.01 23 6 -0.02 0.17 0.04 0.02 0.12 -0.01 -0.02 0.05 -0.02 24 6 0.02 0.01 0.01 0.03 -0.03 -0.00 -0.02 0.01 -0.02 25 6 -0.01 -0.10 -0.13 -0.27 -0.18 -0.03 0.05 -0.03 0.11 26 6 0.03 -0.03 -0.01 0.03 -0.00 0.00 -0.02 -0.04 -0.02 27 6 0.00 0.05 0.02 0.03 -0.04 -0.01 -0.01 0.05 -0.01 28 6 0.02 -0.03 -0.02 0.02 0.01 0.00 -0.02 -0.04 -0.01 29 6 -0.00 0.05 0.01 0.02 -0.02 -0.01 -0.01 0.05 0.01 30 6 0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.00 0.01 -0.02 0.02 0.03 0.01 -0.00 0.01 0.02 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.00 -0.11 -0.05 33 1 -0.04 -0.03 0.08 0.05 0.07 -0.11 0.03 -0.13 -0.06 34 1 -0.08 -0.03 0.01 0.15 0.01 -0.00 0.05 -0.12 -0.03 35 1 0.04 -0.03 0.04 0.01 -0.07 0.02 0.03 -0.10 -0.03 36 1 0.04 -0.03 0.03 0.00 -0.04 0.05 0.03 -0.10 -0.05 37 1 0.04 -0.03 0.03 0.00 -0.04 0.06 0.02 -0.10 -0.04 38 1 0.06 -0.03 0.06 -0.02 -0.06 -0.08 -0.01 -0.11 -0.05 39 1 -0.03 0.22 0.06 0.08 -0.20 -0.05 0.01 -0.13 -0.05 40 1 0.01 -0.08 -0.00 -0.03 0.33 0.03 -0.03 0.08 -0.02 41 1 -0.06 0.40 0.09 0.07 -0.11 -0.05 -0.01 -0.02 -0.03 42 1 -0.22 -0.14 -0.21 0.11 -0.08 0.13 0.23 0.03 0.20 43 1 0.02 0.11 0.03 0.04 -0.06 -0.01 -0.11 0.47 0.03 44 1 0.03 -0.11 -0.14 -0.41 -0.24 -0.06 0.02 -0.02 0.13 45 1 0.04 -0.07 -0.03 0.03 0.01 0.01 -0.03 -0.09 -0.04 46 1 -0.01 0.09 0.04 0.03 -0.06 -0.01 -0.01 0.09 -0.00 47 1 0.03 -0.07 -0.04 0.02 0.04 0.01 -0.02 -0.09 -0.02 48 1 -0.01 0.09 0.02 0.02 -0.03 -0.01 0.00 0.09 0.02 7 8 9 A A A Frequencies -- 54.7878 68.3488 72.1004 Red. masses -- 9.3986 6.0685 7.6203 Frc consts -- 0.0166 0.0167 0.0233 IR Inten -- 1.0456 0.9618 0.2365 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.16 -0.00 -0.00 0.02 -0.04 0.13 -0.08 -0.02 2 9 -0.03 0.02 0.03 -0.07 0.16 0.05 -0.15 -0.07 0.01 3 9 0.01 -0.07 -0.01 -0.03 0.02 0.01 -0.08 0.12 -0.07 4 8 -0.01 0.04 0.05 -0.03 -0.01 0.01 -0.07 -0.06 0.05 5 7 -0.03 0.04 0.02 0.03 -0.05 0.06 -0.10 -0.02 -0.02 6 7 0.02 -0.15 -0.07 -0.01 -0.01 -0.05 -0.00 0.10 -0.03 7 7 0.02 0.05 0.03 0.22 0.11 0.19 -0.07 -0.07 -0.04 8 7 -0.06 0.01 -0.07 -0.06 -0.15 -0.10 0.07 0.17 0.03 9 7 0.03 0.40 0.22 0.07 -0.08 0.06 0.19 -0.06 0.13 10 6 -0.02 0.04 0.05 -0.01 -0.04 0.01 -0.07 -0.06 0.05 11 6 -0.03 0.03 0.04 -0.01 -0.04 -0.03 -0.01 -0.01 0.10 12 6 -0.04 0.04 0.04 0.01 -0.06 0.03 -0.13 -0.03 0.04 13 6 -0.02 0.04 0.04 -0.02 -0.03 0.02 -0.07 -0.10 0.03 14 6 -0.11 0.01 0.05 -0.02 -0.03 -0.04 -0.06 -0.09 0.16 15 6 0.00 0.00 -0.02 -0.00 -0.03 -0.04 0.03 0.05 0.01 16 6 -0.02 0.01 0.03 -0.04 0.07 0.03 -0.11 -0.05 0.00 17 6 -0.01 0.04 0.03 0.00 -0.12 -0.00 -0.03 -0.10 0.01 18 6 0.04 -0.16 -0.10 -0.02 0.05 -0.05 0.04 0.05 -0.08 19 6 -0.01 -0.02 0.01 -0.05 0.10 0.03 -0.11 0.01 -0.03 20 6 -0.00 0.01 0.02 0.00 -0.12 -0.00 -0.03 -0.04 -0.02 21 6 -0.08 0.02 -0.05 -0.13 -0.20 -0.13 -0.01 0.13 0.03 22 6 0.04 -0.00 -0.07 -0.01 0.08 -0.04 0.11 -0.05 -0.08 23 6 -0.00 -0.03 0.01 -0.02 -0.00 0.01 -0.08 0.03 -0.04 24 6 0.05 -0.23 -0.11 -0.01 0.06 -0.04 0.04 0.07 -0.08 25 6 0.00 0.03 -0.02 0.16 0.04 0.10 0.03 0.04 -0.02 26 6 0.04 -0.21 -0.09 -0.03 0.05 -0.02 0.02 0.07 -0.04 27 6 0.08 -0.23 -0.11 0.01 0.07 -0.03 0.09 0.06 -0.08 28 6 0.03 -0.12 -0.03 -0.01 0.03 0.00 0.04 0.05 -0.01 29 6 0.08 -0.14 -0.06 0.03 0.05 -0.01 0.11 0.04 -0.04 30 6 0.05 -0.06 -0.01 0.02 0.03 0.00 0.09 0.03 -0.01 31 6 0.04 0.17 0.10 0.04 -0.03 0.03 0.13 -0.01 0.05 32 1 -0.01 0.06 0.08 0.00 -0.05 -0.02 0.05 0.02 0.17 33 1 -0.04 0.04 0.06 0.01 -0.07 0.03 -0.13 -0.05 0.09 34 1 -0.06 0.05 0.04 0.01 -0.08 0.03 -0.19 -0.02 0.02 35 1 -0.16 -0.00 -0.00 -0.04 -0.00 -0.05 -0.14 -0.11 0.07 36 1 -0.14 -0.01 0.13 -0.03 -0.03 -0.02 -0.09 -0.18 0.25 37 1 -0.08 0.02 0.05 0.00 -0.02 -0.06 0.02 -0.05 0.20 38 1 0.00 0.04 0.05 0.02 0.01 0.07 -0.10 -0.06 0.03 39 1 -0.01 0.05 0.04 0.02 -0.20 -0.01 -0.00 -0.14 0.03 40 1 -0.02 -0.04 0.00 -0.07 0.18 0.05 -0.14 0.06 -0.04 41 1 0.00 0.00 0.02 0.02 -0.19 -0.02 0.00 -0.04 -0.03 42 1 -0.12 0.00 -0.07 -0.30 -0.34 -0.26 -0.01 0.20 0.07 43 1 0.05 0.04 -0.08 -0.02 0.12 -0.04 0.15 -0.11 -0.11 44 1 0.03 0.04 -0.02 0.28 0.14 0.17 0.07 0.03 -0.04 45 1 0.02 -0.24 -0.10 -0.04 0.04 -0.02 -0.00 0.08 -0.04 46 1 0.09 -0.27 -0.14 0.02 0.08 -0.05 0.11 0.06 -0.11 47 1 0.02 -0.07 0.00 -0.02 0.01 0.02 0.02 0.05 0.02 48 1 0.09 -0.11 -0.05 0.05 0.05 -0.01 0.15 0.03 -0.05 10 11 12 A A A Frequencies -- 92.9065 118.9539 137.0679 Red. masses -- 5.8288 4.2326 7.5309 Frc consts -- 0.0296 0.0353 0.0834 IR Inten -- 3.4326 3.1209 6.0432 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 0.09 -0.02 -0.07 0.08 -0.04 -0.01 3 9 -0.08 0.12 0.04 -0.01 -0.00 0.04 0.04 0.07 0.04 4 8 -0.06 0.02 -0.06 0.02 -0.08 -0.11 0.04 0.03 0.02 5 7 -0.09 -0.02 -0.05 -0.01 0.02 -0.06 -0.01 -0.00 -0.01 6 7 0.06 0.05 0.07 -0.02 0.04 0.02 -0.08 0.13 0.07 7 7 -0.01 0.08 0.03 -0.01 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 -0.00 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 0.21 0.18 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -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 -0.06 -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 0.12 0.02 19 6 -0.04 0.04 0.00 0.04 -0.03 -0.02 0.06 0.00 0.01 20 6 -0.04 -0.13 -0.03 -0.03 0.04 -0.02 0.06 -0.08 -0.01 21 6 -0.09 -0.01 -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 -0.07 25 6 0.04 0.14 0.08 -0.03 0.13 0.13 0.00 0.01 -0.00 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 -0.00 -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 -0.16 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 0.05 -0.04 -0.09 -0.03 0.15 0.13 -0.03 -0.06 -0.07 33 1 -0.09 0.01 -0.03 0.04 0.08 -0.20 -0.01 0.02 0.02 34 1 -0.09 -0.02 -0.06 0.12 0.05 -0.10 -0.01 0.01 0.01 35 1 0.27 0.13 0.01 -0.12 -0.30 0.11 0.29 0.14 0.08 36 1 0.26 0.04 -0.16 -0.12 -0.21 0.28 0.25 0.11 -0.20 37 1 0.24 0.08 -0.07 -0.10 -0.12 0.34 0.14 0.06 -0.06 38 1 -0.09 0.02 -0.04 0.06 -0.08 -0.15 0.01 0.02 0.02 39 1 -0.02 -0.24 -0.08 -0.04 0.05 -0.08 0.07 -0.11 -0.03 40 1 -0.05 0.12 0.03 0.07 -0.06 -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 -0.07 -0.10 -0.03 -0.22 -0.09 -0.01 0.02 -0.00 43 1 0.02 -0.12 0.08 0.03 -0.05 -0.01 0.02 0.01 0.00 44 1 0.12 0.22 0.14 -0.03 0.23 0.23 0.01 0.01 -0.00 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 -0.17 13 14 15 A A A Frequencies -- 145.2809 161.7129 190.2206 Red. masses -- 8.2185 6.2072 6.8840 Frc consts -- 0.1022 0.0956 0.1468 IR Inten -- 4.4530 4.0681 0.2657 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 -0.14 0.07 0.01 -0.09 0.07 -0.00 -0.06 -0.20 0.00 3 9 -0.06 -0.13 -0.09 -0.05 -0.10 -0.04 -0.04 0.14 -0.05 4 8 -0.09 -0.07 -0.08 -0.05 -0.05 -0.06 -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 -0.02 0.24 0.06 0.04 -0.14 0.06 -0.01 0.06 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 -0.03 0.21 -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 0.01 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 0.10 -0.02 0.04 0.19 0.05 -0.03 -0.05 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 0.10 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 -0.10 -0.01 -0.04 -0.06 0.00 -0.02 -0.05 -0.06 -0.02 20 6 -0.10 0.16 0.01 -0.09 0.12 0.01 0.04 -0.20 -0.03 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.00 0.09 0.04 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.09 0.01 -0.04 -0.07 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 -0.02 -0.03 0.00 28 6 0.05 -0.15 -0.02 0.00 0.14 -0.07 -0.01 0.03 0.00 29 6 0.07 -0.14 -0.03 -0.09 0.11 -0.02 -0.03 0.02 0.01 30 6 0.07 -0.17 -0.03 -0.06 0.16 -0.06 -0.03 0.05 0.01 31 6 0.04 -0.04 -0.02 -0.01 0.06 -0.03 -0.02 0.02 0.00 32 1 0.01 -0.00 0.01 -0.01 -0.05 -0.06 -0.01 0.13 0.04 33 1 0.12 -0.12 -0.09 0.03 -0.01 -0.09 0.19 -0.04 -0.09 34 1 0.13 -0.06 -0.02 0.05 0.00 -0.04 0.17 0.10 0.00 35 1 0.18 -0.06 0.09 0.39 0.05 0.14 -0.16 0.10 -0.03 36 1 0.13 0.00 -0.05 0.27 0.16 -0.25 -0.08 -0.02 0.15 37 1 0.03 -0.03 0.09 0.05 0.00 -0.00 0.05 0.12 0.04 38 1 -0.02 -0.05 -0.05 -0.02 -0.05 -0.07 -0.11 0.07 -0.05 39 1 -0.12 0.21 0.04 -0.10 0.14 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 -0.28 -0.06 42 1 0.16 -0.08 0.05 0.04 -0.07 -0.02 0.27 -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 -0.21 -0.15 -0.09 45 1 0.01 0.03 0.02 0.12 -0.03 -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 0.14 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 204.8899 212.3907 228.2115 Red. masses -- 4.6123 3.7807 1.4539 Frc consts -- 0.1141 0.1005 0.0446 IR Inten -- 4.4595 3.0280 0.3383 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 -0.00 0.07 0.02 0.04 0.01 0.01 -0.01 2 9 -0.10 -0.04 0.13 0.05 0.00 -0.04 -0.02 0.03 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 -0.12 0.01 0.00 0.04 -0.01 -0.02 -0.03 6 7 -0.01 -0.07 -0.02 -0.10 0.04 -0.02 -0.01 0.04 -0.01 7 7 -0.05 0.14 -0.08 0.02 -0.02 0.02 -0.01 -0.00 -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 -0.10 -0.03 -0.11 -0.04 -0.02 -0.01 10 6 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.00 11 6 0.01 -0.05 -0.00 -0.03 0.01 0.04 0.02 -0.01 -0.00 12 6 0.06 0.08 -0.08 -0.01 -0.01 0.02 0.01 -0.00 -0.02 13 6 0.01 -0.04 0.13 0.00 0.01 -0.03 0.01 -0.03 0.02 14 6 0.02 0.03 -0.08 0.14 0.02 0.04 0.06 0.00 -0.00 15 6 0.01 -0.09 -0.01 -0.05 0.04 0.06 -0.00 0.03 0.00 16 6 -0.03 -0.04 0.11 0.02 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.00 0.12 -0.00 -0.00 -0.03 0.02 0.01 0.03 18 6 -0.02 0.02 -0.03 -0.05 -0.00 -0.11 -0.01 -0.00 -0.02 19 6 -0.02 -0.03 0.02 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.03 0.06 -0.01 -0.02 -0.02 0.02 0.04 0.02 21 6 0.01 -0.03 -0.06 0.00 0.01 0.02 0.00 -0.02 -0.01 22 6 -0.01 0.08 -0.02 0.05 -0.03 -0.09 0.01 -0.02 -0.02 23 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.07 -0.03 -0.12 -0.02 -0.02 -0.02 25 6 -0.07 0.12 0.04 0.01 -0.03 -0.01 0.00 0.01 0.01 26 6 -0.04 0.01 -0.00 -0.13 -0.05 -0.02 -0.04 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 -0.01 -0.11 -0.01 -0.01 -0.02 28 6 -0.02 -0.02 0.03 -0.09 -0.01 0.12 -0.03 -0.00 0.03 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 -0.00 0.01 0.11 -0.03 0.00 0.03 32 1 -0.01 -0.09 -0.03 -0.06 -0.01 -0.00 0.03 -0.03 -0.01 33 1 0.05 0.12 -0.13 -0.00 -0.02 0.02 0.00 0.01 -0.03 34 1 0.09 0.15 -0.03 -0.00 -0.02 0.02 0.02 0.01 -0.01 35 1 0.30 -0.06 0.12 0.46 -0.09 0.27 -0.35 0.28 -0.22 36 1 0.08 0.33 -0.32 0.25 0.23 -0.27 -0.00 -0.44 0.31 37 1 -0.30 -0.10 -0.07 -0.15 -0.06 0.15 0.59 0.19 -0.11 38 1 -0.03 -0.11 -0.10 0.03 -0.01 0.01 -0.01 -0.01 0.00 39 1 0.10 -0.01 0.16 -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 -0.04 -0.01 41 1 0.14 0.06 0.04 -0.02 -0.03 -0.02 0.01 0.09 0.03 42 1 0.05 -0.11 -0.08 -0.00 0.02 0.02 0.01 -0.04 -0.02 43 1 -0.01 0.15 -0.02 0.11 -0.05 -0.15 0.03 -0.04 -0.03 44 1 -0.11 0.19 0.11 0.01 -0.05 -0.02 0.01 0.03 0.03 45 1 -0.07 0.00 -0.00 -0.22 -0.09 -0.04 -0.06 -0.03 -0.01 46 1 0.02 0.04 -0.05 0.07 -0.00 -0.18 -0.01 -0.02 -0.03 47 1 -0.03 -0.04 0.05 -0.14 -0.02 0.20 -0.04 0.00 0.04 48 1 0.06 -0.01 0.00 0.18 0.04 0.04 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 242.2944 243.5474 280.5452 Red. masses -- 4.1790 7.2171 8.6622 Frc consts -- 0.1445 0.2522 0.4017 IR Inten -- 1.1496 0.5458 0.5917 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.05 0.10 -0.07 0.05 -0.08 0.17 0.05 -0.10 2 9 0.04 -0.11 -0.09 0.03 -0.24 0.03 -0.08 -0.01 -0.01 3 9 -0.05 -0.09 0.01 0.10 -0.18 -0.07 -0.06 -0.03 0.03 4 8 0.03 -0.02 0.03 -0.03 -0.02 -0.04 0.02 0.12 0.00 5 7 0.04 0.05 -0.02 -0.04 -0.05 -0.02 0.02 0.04 0.03 6 7 -0.02 -0.13 0.04 0.01 0.12 -0.03 0.17 -0.16 -0.12 7 7 -0.00 0.07 -0.02 -0.01 -0.04 -0.00 0.01 0.03 0.01 8 7 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.02 0.00 -0.01 9 7 -0.00 0.03 -0.03 -0.01 -0.03 0.02 -0.21 0.05 0.14 10 6 -0.01 -0.00 0.02 0.00 -0.02 -0.02 0.04 0.03 -0.02 11 6 -0.02 -0.04 0.03 0.02 0.02 -0.02 0.11 0.03 -0.03 12 6 0.01 0.03 -0.01 -0.02 -0.03 -0.01 -0.00 0.01 0.02 13 6 -0.02 0.04 -0.04 0.00 0.03 0.06 0.02 -0.01 -0.01 14 6 -0.06 0.09 -0.09 0.08 -0.09 0.07 0.07 -0.10 0.07 15 6 -0.00 -0.12 0.07 0.00 0.11 -0.05 0.15 -0.03 -0.09 16 6 -0.03 0.07 -0.04 -0.02 0.14 0.09 -0.01 0.00 -0.02 17 6 -0.04 -0.00 -0.04 0.04 0.01 0.05 -0.03 -0.00 -0.00 18 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.10 -0.07 -0.06 19 6 -0.06 0.19 0.01 -0.06 0.42 0.10 -0.02 0.02 -0.02 20 6 -0.05 -0.04 -0.03 0.06 -0.00 0.02 -0.04 0.01 -0.00 21 6 0.03 0.01 -0.01 -0.03 -0.02 -0.01 0.01 0.04 0.01 22 6 0.04 0.10 0.02 -0.03 -0.09 -0.02 0.14 -0.02 -0.06 23 6 -0.06 0.05 -0.00 0.02 0.16 0.04 -0.05 0.00 -0.01 24 6 -0.02 0.04 -0.02 0.01 -0.04 0.01 0.01 0.09 0.05 25 6 -0.04 0.03 -0.00 0.02 0.00 0.01 -0.02 0.00 -0.02 26 6 -0.03 0.02 -0.01 0.01 -0.03 0.01 -0.06 0.12 0.13 27 6 0.01 0.04 -0.02 -0.01 -0.04 0.01 -0.11 0.13 0.07 28 6 -0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.07 -0.04 0.07 29 6 0.04 -0.00 -0.00 -0.04 0.00 0.00 -0.12 -0.03 0.02 30 6 0.03 -0.03 0.01 -0.03 0.03 -0.00 -0.15 -0.21 0.02 31 6 0.03 -0.02 0.01 -0.03 0.02 -0.00 -0.18 -0.20 0.03 32 1 -0.05 -0.08 -0.02 0.06 0.03 0.01 0.14 0.08 0.03 33 1 0.02 -0.01 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.07 34 1 0.00 0.06 -0.00 -0.04 -0.05 -0.03 -0.05 -0.01 -0.01 35 1 -0.38 0.36 -0.22 0.16 -0.19 0.08 0.15 -0.25 0.05 36 1 -0.14 -0.13 0.16 0.12 -0.11 0.01 0.08 -0.07 0.04 37 1 0.29 0.16 -0.31 0.03 -0.06 0.21 -0.02 -0.09 0.21 38 1 0.02 -0.02 -0.00 -0.03 -0.02 -0.04 -0.05 0.11 0.03 39 1 -0.05 -0.06 -0.07 0.08 -0.09 0.06 -0.04 0.01 -0.02 40 1 -0.04 0.22 0.04 -0.10 0.48 0.09 -0.00 0.02 -0.00 41 1 -0.03 -0.16 -0.05 0.11 -0.21 -0.02 -0.03 0.02 -0.01 42 1 0.05 -0.01 -0.00 -0.05 -0.02 -0.02 0.02 0.05 0.02 43 1 0.06 0.21 0.01 -0.04 -0.19 -0.01 0.14 0.06 -0.06 44 1 -0.08 0.03 0.01 0.06 0.02 0.03 -0.05 -0.02 -0.04 45 1 -0.05 0.02 -0.01 0.03 -0.03 0.01 -0.11 0.20 0.15 46 1 0.03 0.06 -0.04 -0.03 -0.06 0.03 -0.17 0.18 0.17 47 1 -0.02 -0.04 0.04 0.01 0.03 -0.02 -0.03 -0.03 0.01 48 1 0.07 -0.01 -0.00 -0.05 0.01 0.00 -0.08 -0.03 0.02 22 23 24 A A A Frequencies -- 287.6097 293.9650 309.1287 Red. masses -- 6.0773 4.4095 7.8457 Frc consts -- 0.2962 0.2245 0.4417 IR Inten -- 0.3030 0.1064 4.4144 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.06 -0.02 -0.06 -0.09 -0.06 -0.03 0.06 -0.05 2 9 -0.02 -0.00 0.00 -0.06 -0.00 -0.01 -0.23 -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 0.08 0.05 0.09 0.38 -0.09 0.21 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 0.01 -0.06 -0.03 -0.01 0.15 -0.01 7 7 -0.01 -0.03 -0.01 0.01 0.12 0.01 -0.02 0.04 -0.12 8 7 0.02 0.00 0.01 -0.06 0.00 -0.02 0.04 -0.06 0.08 9 7 -0.08 -0.16 0.03 0.04 -0.04 -0.03 -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 -0.05 -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 -0.01 14 6 -0.15 0.03 -0.05 0.22 -0.16 0.09 -0.06 0.11 -0.04 15 6 0.08 0.00 -0.03 0.01 -0.07 -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 -0.03 0.04 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 -0.06 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 -0.01 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 -0.06 -0.03 0.01 -0.01 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 -0.08 -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 0.07 0.01 -0.01 0.00 0.00 31 6 -0.14 0.14 0.07 0.02 0.07 0.00 -0.02 0.00 0.00 32 1 0.08 0.06 0.01 0.02 -0.05 -0.01 0.03 -0.03 0.05 33 1 -0.01 0.01 0.01 0.01 -0.03 0.08 0.00 -0.04 0.13 34 1 -0.01 -0.04 -0.03 -0.07 0.07 0.03 -0.16 0.06 -0.02 35 1 -0.11 -0.08 -0.08 0.22 -0.16 0.09 -0.05 0.16 -0.00 36 1 -0.20 0.25 -0.01 0.28 -0.41 0.04 -0.07 0.22 -0.05 37 1 -0.34 -0.06 -0.11 0.38 -0.04 0.27 -0.12 0.04 -0.16 38 1 -0.04 0.05 -0.01 0.04 0.03 0.06 0.39 -0.11 0.03 39 1 -0.01 -0.00 -0.01 -0.02 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 0.02 -0.04 -0.05 42 1 -0.02 -0.03 -0.02 0.07 0.09 0.04 0.14 -0.23 -0.09 43 1 0.04 0.32 0.05 -0.14 0.27 0.06 0.02 -0.24 -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 -0.11 -0.05 0.01 0.01 0.01 46 1 -0.05 -0.30 0.02 0.03 -0.09 -0.04 -0.01 -0.01 0.02 47 1 0.02 0.03 -0.03 0.01 -0.00 -0.02 0.01 0.01 -0.01 48 1 -0.08 -0.04 0.01 -0.00 -0.01 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 321.0074 342.9061 369.7754 Red. masses -- 7.2787 7.2843 5.4569 Frc consts -- 0.4419 0.5047 0.4396 IR Inten -- 1.3791 12.1963 4.3914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.11 -0.00 0.01 -0.01 -0.01 -0.04 -0.02 2 9 -0.21 -0.06 0.08 0.24 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.02 0.12 -0.02 0.01 -0.19 -0.09 0.09 -0.16 4 8 -0.05 0.39 -0.08 -0.05 0.23 0.25 0.14 0.00 -0.02 5 7 -0.02 -0.11 -0.11 0.08 -0.04 -0.20 -0.10 -0.11 -0.03 6 7 -0.04 -0.09 0.06 -0.00 0.03 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.08 -0.01 0.06 -0.16 -0.03 -0.13 -0.01 8 7 0.08 -0.03 0.04 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 -0.07 -0.05 0.11 0.07 0.10 -0.01 11 6 0.01 0.07 -0.08 -0.00 -0.04 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 0.02 0.01 -0.05 -0.08 -0.00 -0.03 0.21 0.07 14 6 -0.02 -0.09 0.05 -0.01 -0.04 0.03 0.07 0.04 0.08 15 6 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 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 -0.03 -0.09 -0.01 0.09 -0.06 -0.05 0.05 20 6 0.04 -0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.06 21 6 0.03 -0.11 -0.06 0.13 -0.14 -0.09 -0.07 -0.06 -0.02 22 6 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.03 0.07 0.01 23 6 0.05 0.01 -0.01 -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 -0.01 25 6 0.04 -0.01 0.02 -0.03 0.05 0.02 0.07 -0.01 0.02 26 6 -0.05 0.02 -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 0.01 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 0.21 -0.11 0.04 -0.07 0.04 -0.03 0.12 0.02 33 1 -0.02 -0.05 0.13 -0.02 -0.17 0.07 0.08 0.27 -0.18 34 1 -0.15 -0.13 -0.12 -0.17 0.16 0.09 0.33 0.03 0.02 35 1 -0.00 -0.24 -0.02 0.08 -0.10 0.07 0.05 0.06 0.07 36 1 -0.03 -0.13 0.09 0.01 0.04 -0.04 0.09 -0.08 0.06 37 1 -0.05 -0.06 0.20 -0.12 -0.08 0.05 0.16 0.10 0.14 38 1 -0.19 0.39 0.11 -0.29 0.18 0.26 0.24 0.03 -0.03 39 1 0.03 0.04 0.03 -0.06 -0.02 -0.00 -0.13 0.19 0.05 40 1 0.05 0.05 -0.04 -0.07 0.01 0.11 0.00 -0.06 0.11 41 1 0.06 -0.01 -0.03 -0.10 0.05 0.10 -0.01 -0.33 0.04 42 1 0.04 -0.16 -0.08 0.22 -0.26 -0.12 -0.13 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.01 -0.05 -0.01 -0.05 0.14 0.02 44 1 0.06 0.05 0.07 -0.10 0.14 0.12 0.17 0.03 0.06 45 1 -0.07 0.01 -0.05 0.02 0.00 0.01 -0.01 -0.01 -0.01 46 1 0.05 0.05 -0.10 -0.00 -0.01 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 394.9684 408.0150 410.2102 Red. masses -- 6.1367 4.8786 2.9885 Frc consts -- 0.5640 0.4785 0.2963 IR Inten -- 1.0456 5.3510 0.2304 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -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 0.09 -0.02 -0.03 0.01 0.00 0.01 -0.00 6 7 0.01 0.08 0.07 0.05 -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 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.00 -0.11 0.04 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 -0.04 0.03 -0.19 -0.06 27 6 -0.00 -0.00 -0.07 -0.01 0.06 -0.03 -0.03 0.20 0.07 28 6 -0.03 -0.03 -0.00 -0.03 0.05 0.02 -0.02 0.20 0.06 29 6 0.03 0.00 -0.02 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 0.00 0.02 0.02 0.04 0.11 -0.15 -0.01 -0.02 0.03 34 1 0.01 -0.10 -0.08 0.18 0.03 0.00 -0.04 -0.01 -0.01 35 1 -0.11 -0.29 -0.25 0.00 0.26 0.18 -0.00 -0.04 -0.03 36 1 -0.14 -0.08 -0.00 -0.01 0.27 0.12 -0.00 -0.04 -0.02 37 1 -0.15 -0.17 -0.09 -0.03 0.19 0.08 -0.00 -0.03 -0.01 38 1 0.22 0.07 -0.02 -0.03 -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 -0.04 -0.01 42 1 -0.05 0.16 0.07 -0.02 -0.02 0.01 0.01 0.01 0.00 43 1 0.04 -0.22 0.04 -0.11 0.14 0.07 0.02 0.01 -0.01 44 1 -0.03 -0.06 -0.09 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 -0.14 46 1 0.02 -0.02 -0.11 -0.00 0.13 -0.03 -0.06 0.40 0.15 47 1 -0.05 -0.07 0.02 -0.05 0.09 0.06 -0.05 0.42 0.13 48 1 0.07 -0.00 -0.03 0.05 -0.08 -0.05 0.05 -0.44 -0.14 31 32 33 A A A Frequencies -- 431.7390 443.7423 473.7751 Red. masses -- 2.7778 4.7374 5.1955 Frc consts -- 0.3051 0.5496 0.6871 IR Inten -- 2.2820 0.3369 0.3499 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 0.02 0.02 -0.00 -0.02 4 8 -0.07 0.04 0.08 -0.06 -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 0.19 -0.06 0.08 -0.04 -0.11 -0.06 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 0.03 -0.11 -0.03 10 6 0.01 -0.03 0.09 -0.01 -0.01 0.02 -0.00 0.03 -0.02 11 6 0.04 -0.07 -0.01 0.09 0.04 0.02 -0.06 0.01 0.03 12 6 0.18 0.11 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 0.04 0.03 0.02 0.04 0.04 15 6 0.04 -0.04 -0.01 0.12 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 0.01 -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 -0.04 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 0.15 0.02 -0.12 -0.08 23 6 -0.02 0.02 -0.07 0.02 -0.07 -0.02 -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 0.00 0.01 -0.00 0.00 26 6 -0.02 -0.01 -0.03 -0.09 0.01 -0.10 0.03 0.03 0.05 27 6 -0.00 0.01 -0.04 -0.02 0.04 -0.15 0.00 0.02 0.07 28 6 -0.01 -0.02 -0.00 -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 0.04 -0.01 0.09 0.02 31 6 0.00 0.03 0.04 0.02 0.05 0.14 -0.05 0.29 0.04 32 1 0.07 -0.10 -0.01 0.15 0.02 0.07 -0.09 0.04 0.02 33 1 0.16 0.29 -0.42 -0.10 -0.17 0.31 -0.01 -0.02 0.04 34 1 0.55 0.23 0.20 -0.36 -0.09 -0.06 -0.06 -0.03 -0.03 35 1 -0.01 -0.10 -0.06 -0.04 0.01 -0.01 0.04 0.09 0.09 36 1 -0.02 -0.03 -0.02 -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 -0.19 0.01 0.08 0.01 -0.06 -0.04 -0.00 0.01 -0.04 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 -0.03 0.10 0.01 0.05 -0.14 0.01 41 1 0.10 0.04 -0.07 0.02 -0.10 -0.03 -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 -0.00 -0.13 0.05 -0.10 -0.09 0.25 0.07 -0.11 -0.12 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 -0.19 -0.06 -0.13 0.09 -0.15 -0.01 46 1 0.01 -0.01 -0.06 0.02 0.00 -0.22 0.01 -0.16 0.03 47 1 -0.02 -0.05 0.00 -0.08 -0.15 0.01 0.09 -0.43 -0.16 48 1 0.05 -0.06 -0.04 0.16 -0.09 -0.11 0.01 -0.45 -0.12 34 35 36 A A A Frequencies -- 484.0139 521.1255 533.3184 Red. masses -- 3.1144 6.1368 4.5773 Frc consts -- 0.4299 0.9819 0.7671 IR Inten -- 13.3520 5.7120 13.7913 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 0.10 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 -0.01 0.03 0.01 0.01 0.02 -0.05 -0.17 -0.03 -0.07 11 6 -0.00 -0.00 -0.04 -0.00 0.04 -0.03 -0.09 0.02 -0.03 12 6 -0.02 -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 -0.03 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 -0.01 0.09 17 6 0.03 -0.16 -0.03 -0.07 -0.05 0.11 -0.09 -0.00 -0.13 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 -0.03 0.03 0.04 -0.19 -0.02 -0.02 0.07 20 6 -0.01 0.08 0.01 -0.02 0.04 -0.23 -0.07 0.01 -0.11 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 -0.05 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 0.03 -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 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.07 0.11 0.04 -0.00 -0.58 34 1 -0.14 -0.02 0.00 -0.14 -0.08 -0.08 0.37 0.08 0.02 35 1 0.00 -0.08 -0.05 -0.00 -0.04 -0.02 0.03 -0.00 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 0.01 0.04 0.01 0.01 0.03 38 1 -0.18 -0.10 -0.20 0.34 0.09 0.13 0.21 0.07 0.19 39 1 0.11 -0.55 -0.10 0.07 -0.04 0.24 -0.02 0.00 -0.07 40 1 0.09 -0.55 -0.11 -0.18 0.02 -0.39 -0.13 -0.04 -0.04 41 1 0.00 -0.01 -0.01 0.23 0.12 -0.31 -0.25 -0.03 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.01 0.06 0.01 0.03 -0.01 -0.03 0.07 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 0.01 -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 -- 540.3329 556.5011 572.3420 Red. masses -- 8.6338 1.1960 6.4906 Frc consts -- 1.4852 0.2182 1.2527 IR Inten -- 12.3922 157.1028 3.8013 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.13 0.00 0.00 -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 -0.01 -0.01 0.01 4 8 0.02 0.00 0.03 -0.04 -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 -0.01 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 0.00 -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 0.00 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 -0.01 0.00 0.01 0.01 13 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 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 0.05 -0.00 16 6 -0.02 0.01 0.02 -0.03 0.01 -0.02 -0.01 -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 -0.05 -0.04 19 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.00 -0.02 0.03 0.01 0.03 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 0.00 -0.00 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 -0.00 -0.00 0.03 0.03 0.11 27 6 -0.17 -0.07 0.14 0.00 -0.00 -0.00 0.06 0.04 0.09 28 6 -0.25 -0.02 -0.03 -0.00 0.00 -0.00 -0.11 0.00 -0.18 29 6 -0.12 -0.06 0.15 -0.00 0.00 -0.00 -0.06 0.02 -0.21 30 6 0.08 0.03 -0.05 -0.00 0.00 0.00 -0.06 -0.09 -0.17 31 6 0.29 0.05 -0.06 0.00 -0.01 0.00 0.19 0.07 0.48 32 1 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.03 33 1 0.01 -0.00 -0.13 -0.00 0.00 0.02 -0.00 0.01 0.04 34 1 0.08 0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 35 1 -0.01 -0.03 -0.02 0.01 0.01 0.02 0.00 -0.04 -0.03 36 1 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 37 1 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 38 1 0.01 -0.00 0.01 0.76 0.27 0.57 -0.01 -0.02 -0.03 39 1 -0.01 -0.00 -0.02 0.07 -0.02 0.04 0.02 0.00 0.02 40 1 -0.03 -0.02 -0.01 -0.03 -0.07 -0.00 -0.01 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.03 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 0.15 -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 -0.17 -0.04 0.00 0.00 -0.01 -0.00 0.19 0.25 0.19 46 1 -0.12 -0.04 0.07 0.00 -0.01 -0.00 -0.06 0.18 0.29 47 1 -0.36 -0.09 0.14 -0.00 0.00 -0.00 -0.05 0.23 -0.25 48 1 -0.33 -0.08 0.13 0.00 0.00 -0.00 -0.24 0.16 -0.17 40 41 42 A A A Frequencies -- 575.4163 588.8808 616.3055 Red. masses -- 4.6880 4.5567 4.4936 Frc consts -- 0.9145 0.9310 1.0056 IR Inten -- 14.8832 17.5323 16.7723 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.02 0.01 -0.04 0.07 -0.01 -0.04 0.07 2 9 0.01 0.01 -0.05 0.03 0.04 -0.12 -0.05 -0.00 0.08 3 9 0.00 -0.01 0.02 0.02 -0.02 0.08 -0.00 -0.01 -0.07 4 8 0.01 -0.02 0.01 0.08 -0.04 0.02 -0.11 -0.09 0.04 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 -0.02 -0.06 7 7 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 -0.05 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 0.01 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 0.03 0.10 11 6 0.03 0.04 -0.06 0.03 0.12 -0.14 0.06 0.03 -0.07 12 6 -0.00 0.01 0.01 -0.02 0.02 0.00 0.04 0.09 0.14 13 6 -0.01 -0.01 0.02 -0.06 -0.04 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 -0.07 15 6 -0.01 0.12 0.00 -0.04 0.21 -0.02 0.01 0.20 -0.02 16 6 -0.04 -0.02 -0.02 -0.15 -0.10 -0.03 0.17 -0.08 -0.03 17 6 0.04 0.00 0.03 0.10 0.01 0.08 -0.09 -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 -0.17 -0.02 0.02 0.15 0.03 -0.02 20 6 0.04 0.00 0.02 0.11 0.01 0.05 -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 0.04 -0.03 23 6 0.00 0.00 -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 0.01 0.01 0.01 26 6 -0.04 0.09 -0.02 -0.01 -0.00 0.01 -0.02 0.02 0.02 27 6 -0.05 0.09 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 28 6 0.05 -0.07 0.05 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 29 6 0.03 -0.08 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 0.34 -0.08 0.03 -0.11 -0.03 0.01 -0.01 -0.02 32 1 0.05 0.01 -0.06 0.05 0.08 -0.15 0.14 -0.06 -0.05 33 1 -0.00 0.01 0.02 -0.02 0.00 0.03 0.03 0.11 0.15 34 1 -0.01 0.01 0.01 -0.04 -0.01 -0.02 0.01 0.16 0.17 35 1 -0.02 -0.13 -0.10 -0.01 -0.26 -0.19 -0.02 -0.21 -0.17 36 1 -0.03 -0.02 0.02 -0.04 -0.09 0.03 -0.05 -0.03 0.03 37 1 -0.05 -0.02 0.03 -0.07 0.01 0.15 -0.07 -0.05 0.03 38 1 0.06 -0.01 -0.01 -0.06 -0.11 -0.25 0.36 0.05 0.27 39 1 0.05 0.01 0.05 0.15 0.01 0.14 -0.14 -0.01 -0.14 40 1 -0.07 0.01 -0.01 -0.28 0.04 -0.05 0.26 0.03 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 -0.07 43 1 -0.03 0.12 0.03 0.00 0.24 -0.05 -0.01 0.25 -0.05 44 1 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.03 0.04 45 1 -0.16 0.42 0.10 0.03 -0.24 -0.07 -0.01 -0.09 -0.02 46 1 -0.05 0.45 0.04 0.03 -0.23 -0.06 0.00 -0.07 -0.02 47 1 -0.04 0.20 0.22 0.02 -0.24 -0.09 -0.01 -0.14 -0.03 48 1 0.06 0.22 0.17 0.01 -0.22 -0.07 -0.00 -0.12 -0.03 43 44 45 A A A Frequencies -- 620.2718 635.3411 645.0072 Red. masses -- 5.6057 5.3486 3.6745 Frc consts -- 1.2707 1.2720 0.9007 IR Inten -- 1.8675 5.6879 13.4816 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 -0.00 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 -0.02 0.03 0.03 0.04 0.00 -0.01 -0.01 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 0.02 -0.14 0.06 0.05 -0.12 -0.01 -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 0.15 0.03 0.02 0.01 -0.08 0.06 12 6 -0.01 -0.08 -0.09 0.00 0.00 -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 0.03 0.02 0.04 0.05 -0.01 0.01 0.01 15 6 0.12 0.10 -0.02 0.17 -0.18 -0.08 -0.02 0.12 0.04 16 6 -0.05 0.31 0.06 -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 0.04 0.11 0.06 18 6 -0.00 -0.03 -0.09 -0.02 0.14 -0.04 0.02 -0.09 -0.01 19 6 0.01 0.00 0.00 -0.09 -0.08 0.03 0.06 -0.07 -0.04 20 6 -0.03 0.05 0.00 -0.02 -0.09 -0.09 0.07 -0.11 0.04 21 6 0.02 0.05 0.03 -0.01 -0.00 -0.00 0.04 0.07 0.05 22 6 -0.06 0.01 -0.10 -0.03 -0.04 -0.08 -0.01 0.03 0.00 23 6 0.05 -0.25 -0.04 0.01 0.26 0.05 -0.08 0.22 0.04 24 6 -0.01 0.00 0.02 -0.00 -0.04 0.01 -0.00 0.02 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 0.03 -0.00 27 6 0.00 -0.00 0.03 0.03 -0.03 0.02 -0.01 0.02 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 0.02 -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 0.01 32 1 0.26 -0.04 0.11 0.18 0.03 0.06 0.03 -0.06 0.09 33 1 -0.00 -0.05 -0.23 0.00 -0.00 0.05 -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 0.01 -0.05 -0.02 -0.00 -0.01 -0.03 0.12 0.05 36 1 -0.10 0.26 0.19 -0.03 0.12 0.14 -0.03 0.13 0.02 37 1 -0.13 -0.07 -0.14 -0.02 0.01 0.02 -0.04 -0.06 -0.17 38 1 0.01 0.06 0.20 0.01 -0.01 -0.06 -0.18 0.02 0.08 39 1 -0.03 0.05 -0.01 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.03 -0.04 0.00 -0.17 -0.26 -0.12 0.18 -0.32 -0.02 41 1 -0.11 0.39 0.07 -0.04 -0.49 -0.14 0.22 -0.47 -0.05 42 1 0.06 0.13 0.08 -0.02 -0.02 -0.02 0.11 0.19 0.13 43 1 0.02 0.12 -0.17 0.09 -0.26 -0.18 -0.05 0.19 0.03 44 1 -0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.03 -0.03 -0.05 45 1 -0.03 -0.05 0.04 -0.05 0.05 0.09 0.00 -0.04 -0.03 46 1 0.00 -0.04 0.03 0.01 0.06 0.06 -0.00 -0.03 -0.02 47 1 -0.07 -0.07 -0.00 -0.11 0.14 0.06 0.02 -0.09 -0.03 48 1 -0.05 -0.05 -0.01 -0.06 0.14 0.03 0.01 -0.09 -0.02 46 47 48 A A A Frequencies -- 658.9945 682.3910 696.4522 Red. masses -- 7.4380 3.5501 4.2053 Frc consts -- 1.9031 0.9740 1.2018 IR Inten -- 0.4469 35.4279 8.2055 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 0.15 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 -0.17 -0.05 7 7 0.00 0.00 0.00 -0.08 -0.04 -0.04 0.06 0.05 0.05 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 0.05 -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 0.02 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 0.04 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 0.01 -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 0.27 -0.01 0.02 0.01 0.02 -0.09 -0.03 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 -0.24 0.00 -0.01 -0.01 -0.02 0.05 0.03 30 6 -0.03 0.02 -0.06 -0.00 0.03 0.01 0.01 -0.09 -0.03 31 6 -0.15 0.06 -0.24 -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 -0.20 -0.01 -0.05 -0.03 -0.26 34 1 0.01 0.00 0.00 0.03 -0.10 -0.04 0.07 0.04 -0.01 35 1 0.00 -0.01 -0.00 -0.02 0.09 0.05 0.02 -0.09 -0.04 36 1 0.01 -0.04 -0.04 -0.02 0.09 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 -0.06 0.02 0.05 0.02 -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 0.05 0.03 0.02 -0.02 -0.09 -0.03 0.16 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 -0.41 -0.12 -0.17 -0.12 43 1 -0.07 0.01 0.14 -0.04 0.15 0.02 0.10 -0.40 -0.06 44 1 -0.00 -0.00 -0.00 -0.17 -0.16 -0.17 -0.21 -0.25 -0.20 45 1 -0.08 -0.10 0.28 -0.00 -0.02 -0.00 0.01 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 -0.26 -0.02 -0.06 0.01 -0.08 -0.03 -0.03 0.28 0.10 48 1 0.15 0.10 -0.25 0.01 -0.08 -0.03 -0.06 0.27 0.10 49 50 51 A A A Frequencies -- 705.1420 723.9231 731.6599 Red. masses -- 4.4524 5.6223 4.5203 Frc consts -- 1.3044 1.7360 1.4257 IR Inten -- 19.8473 11.1662 8.7477 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 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 0.12 0.02 0.02 0.01 0.01 0.00 4 8 0.00 -0.01 -0.01 0.02 0.03 -0.09 0.02 0.04 -0.04 5 7 -0.13 -0.10 -0.12 -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 0.14 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 -0.03 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.03 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 0.00 -0.13 0.09 12 6 -0.04 0.08 0.02 0.10 0.03 0.15 0.08 -0.12 -0.01 13 6 -0.02 0.04 0.01 0.00 -0.13 0.01 -0.07 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 -0.10 0.20 0.19 0.02 0.12 0.02 16 6 -0.01 -0.04 -0.00 -0.08 0.09 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 -0.04 -0.00 -0.03 0.07 0.02 20 6 -0.03 0.02 -0.03 -0.09 -0.05 -0.10 -0.03 0.12 0.01 21 6 -0.00 -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 0.05 0.01 25 6 -0.12 -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 -0.03 0.05 -0.08 0.15 33 1 -0.08 0.22 0.09 0.05 0.15 0.38 0.06 -0.10 0.10 34 1 -0.07 0.09 0.01 -0.08 0.01 0.08 -0.00 -0.18 -0.06 35 1 0.01 -0.01 -0.00 -0.11 -0.05 -0.13 -0.03 0.19 0.11 36 1 0.01 -0.03 -0.01 -0.11 0.20 0.17 -0.01 0.14 -0.01 37 1 0.02 0.01 0.02 -0.11 -0.14 -0.21 0.00 -0.11 -0.26 38 1 -0.01 -0.02 -0.07 -0.02 0.03 0.03 -0.08 0.04 0.04 39 1 -0.03 -0.05 -0.01 -0.16 0.12 0.06 0.08 -0.41 -0.06 40 1 -0.06 0.06 -0.01 -0.13 -0.20 -0.13 -0.12 0.42 0.06 41 1 -0.06 0.02 -0.02 -0.15 -0.02 -0.07 -0.01 -0.05 -0.02 42 1 0.01 -0.10 -0.03 0.02 0.03 0.01 -0.02 0.08 -0.00 43 1 -0.03 0.16 0.02 -0.03 -0.03 0.01 -0.02 0.14 -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 -0.07 -0.01 46 1 0.00 0.01 -0.00 0.04 -0.05 -0.01 -0.01 -0.06 -0.01 47 1 0.01 -0.14 -0.04 0.02 0.18 0.02 -0.02 0.09 0.04 48 1 0.03 -0.13 -0.05 -0.02 0.17 0.06 -0.03 0.10 0.03 52 53 54 A A A Frequencies -- 747.2054 760.6803 780.9925 Red. masses -- 2.4339 7.0542 4.5155 Frc consts -- 0.8006 2.4049 1.6228 IR Inten -- 16.1518 2.0442 14.4417 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 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 -0.07 5 7 -0.00 0.01 -0.00 0.02 0.01 0.02 -0.02 0.08 0.01 6 7 -0.00 0.08 0.00 0.02 0.03 -0.02 0.06 -0.03 0.00 7 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.06 -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 -0.02 -0.01 0.00 -0.00 -0.00 0.10 0.03 -0.04 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 -0.15 0.11 12 6 -0.02 0.03 -0.00 -0.03 -0.07 -0.08 -0.11 0.19 -0.03 13 6 0.01 -0.04 -0.01 0.03 -0.01 0.17 0.01 -0.04 0.01 14 6 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.09 -0.04 15 6 0.01 -0.05 -0.03 0.00 -0.04 -0.07 -0.00 0.10 -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 -0.10 -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 -0.02 -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 0.11 -0.01 -0.06 25 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.06 -0.04 0.02 26 6 0.01 -0.06 -0.01 -0.01 -0.00 0.00 0.00 -0.04 0.16 27 6 0.01 -0.08 -0.03 -0.00 -0.00 -0.01 -0.13 0.02 -0.09 28 6 -0.02 0.09 0.03 -0.01 0.00 0.01 0.00 -0.06 0.11 29 6 -0.02 0.09 0.02 -0.00 0.01 -0.00 -0.09 -0.01 -0.08 30 6 0.02 -0.17 -0.06 0.00 -0.01 -0.00 -0.06 0.02 0.04 31 6 -0.00 0.05 0.01 0.00 0.01 -0.00 0.08 0.01 -0.04 32 1 -0.02 0.02 0.01 -0.04 0.04 -0.02 -0.06 -0.05 0.20 33 1 -0.02 0.03 -0.01 -0.01 -0.13 -0.16 -0.12 0.21 0.06 34 1 -0.02 0.04 -0.00 0.04 -0.08 -0.07 -0.16 0.20 -0.05 35 1 0.03 0.03 0.04 0.05 -0.00 0.05 0.03 0.26 0.19 36 1 0.03 -0.05 -0.06 0.05 -0.12 -0.08 0.07 -0.04 -0.26 37 1 0.03 0.02 0.02 0.05 0.09 0.15 0.10 -0.13 -0.32 38 1 0.00 -0.00 -0.03 0.07 0.00 0.05 -0.05 0.04 -0.07 39 1 0.00 0.06 -0.01 -0.29 -0.13 0.42 -0.03 0.06 0.05 40 1 0.00 -0.04 -0.00 0.26 0.07 -0.07 -0.01 -0.03 -0.03 41 1 0.00 0.02 0.01 0.09 0.04 -0.06 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 -0.13 0.74 0.09 0.00 0.03 0.02 -0.02 0.13 0.00 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.05 -0.02 0.04 45 1 0.02 -0.33 -0.11 -0.01 -0.04 -0.01 -0.18 0.03 0.18 46 1 0.03 -0.28 -0.09 0.00 -0.03 -0.02 -0.24 0.06 0.09 47 1 -0.02 0.14 0.05 -0.01 -0.00 0.01 0.05 -0.01 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 -- 786.3191 788.1031 797.5420 Red. masses -- 5.1220 3.8630 1.6818 Frc consts -- 1.8659 1.4136 0.6303 IR Inten -- 12.6104 9.0384 54.2763 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.01 -0.03 0.01 -0.07 0.00 0.01 0.00 2 9 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 3 9 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.03 -0.01 -0.03 -0.03 0.07 -0.00 -0.01 0.01 5 7 -0.01 0.13 0.03 0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.01 0.00 -0.06 -0.09 -0.02 0.15 -0.00 -0.01 -0.00 7 7 0.03 -0.09 -0.02 -0.00 -0.03 -0.01 -0.00 0.01 0.00 8 7 0.06 -0.08 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.00 9 7 -0.10 -0.03 0.05 0.05 0.01 -0.03 -0.01 0.00 0.01 10 6 -0.02 0.02 -0.01 -0.03 -0.00 0.01 -0.00 0.00 0.00 11 6 0.12 -0.10 0.09 0.20 0.08 -0.05 0.01 0.02 -0.02 12 6 -0.21 0.21 -0.14 -0.09 0.01 -0.10 0.01 -0.02 0.00 13 6 -0.01 0.06 0.02 -0.02 0.08 0.02 -0.00 0.00 -0.00 14 6 0.03 -0.06 -0.03 0.05 0.03 -0.00 0.00 0.02 0.01 15 6 0.04 0.03 0.04 -0.01 -0.10 0.21 -0.00 -0.01 -0.00 16 6 0.01 -0.04 -0.01 0.03 -0.04 -0.01 0.00 0.00 -0.00 17 6 -0.01 -0.01 0.03 -0.00 0.00 0.01 0.00 0.00 -0.00 18 6 -0.10 -0.02 0.02 0.01 0.01 -0.08 -0.03 0.11 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 0.01 -0.01 0.04 0.01 0.00 0.00 0.00 21 6 -0.01 -0.05 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.01 22 6 -0.04 -0.02 0.04 0.01 0.01 -0.09 0.04 -0.15 -0.02 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 24 6 -0.11 -0.04 0.05 0.06 0.03 -0.02 0.00 -0.08 -0.02 25 6 0.08 -0.06 0.02 0.02 -0.01 0.01 -0.01 0.01 -0.00 26 6 -0.01 0.05 -0.16 0.02 -0.03 0.10 0.00 0.02 -0.01 27 6 0.13 -0.02 0.10 -0.07 0.01 -0.04 0.01 0.00 0.01 28 6 -0.01 0.04 -0.12 0.02 -0.01 0.07 0.01 -0.04 -0.02 29 6 0.09 -0.02 0.08 -0.06 0.02 -0.04 0.01 -0.05 -0.01 30 6 0.06 0.02 -0.03 -0.03 -0.03 0.01 -0.01 0.08 0.02 31 6 -0.07 -0.02 0.04 0.04 0.02 -0.01 -0.00 -0.03 -0.00 32 1 0.15 -0.14 0.11 0.09 -0.09 -0.24 0.00 0.01 -0.03 33 1 -0.20 0.20 -0.14 -0.07 -0.03 -0.22 0.02 -0.03 -0.01 34 1 -0.17 0.24 -0.12 0.01 0.03 -0.06 0.02 -0.03 0.00 35 1 -0.06 0.02 -0.06 -0.11 -0.34 -0.33 0.00 -0.03 -0.02 36 1 -0.06 0.16 0.09 -0.15 0.16 0.39 -0.00 -0.01 0.02 37 1 -0.05 -0.18 -0.29 -0.18 -0.02 0.12 -0.01 0.03 0.06 38 1 -0.01 0.03 -0.02 0.06 -0.02 0.05 0.01 -0.01 0.00 39 1 0.02 -0.15 0.02 0.04 -0.19 -0.02 0.00 -0.00 -0.00 40 1 0.01 0.06 0.01 0.04 0.09 0.03 0.01 0.00 0.00 41 1 0.05 -0.11 -0.02 0.04 -0.15 -0.02 -0.00 -0.00 0.00 42 1 0.00 -0.17 0.02 -0.02 -0.05 -0.01 -0.00 0.01 -0.00 43 1 -0.01 0.08 0.00 -0.04 0.06 -0.05 -0.17 0.87 0.11 44 1 0.09 -0.02 0.07 0.04 0.00 0.02 -0.01 0.00 -0.00 45 1 0.15 0.10 -0.15 -0.05 -0.10 0.07 -0.02 0.22 0.06 46 1 0.23 0.07 -0.05 -0.13 -0.09 0.04 -0.02 0.25 0.08 47 1 -0.06 0.02 -0.05 0.07 -0.01 0.00 -0.00 0.03 0.00 48 1 -0.00 -0.02 0.08 -0.01 0.00 -0.05 -0.02 0.06 0.03 58 59 60 A A A Frequencies -- 850.8420 859.5877 863.8146 Red. masses -- 1.4172 1.4257 1.4049 Frc consts -- 0.6045 0.6207 0.6177 IR Inten -- 8.3763 68.4620 16.8717 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 -0.02 0.08 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 -0.01 -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 -0.00 19 6 -0.01 0.07 0.01 0.03 -0.14 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.11 -0.02 0.01 -0.05 -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 0.00 0.00 -0.00 -0.03 0.01 0.00 23 6 -0.01 0.05 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 0.00 -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 0.04 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 -0.04 -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 0.01 -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 -0.10 0.46 0.07 -0.01 0.07 0.01 -0.00 0.01 0.00 40 1 0.07 -0.37 -0.07 -0.16 0.88 0.16 -0.00 0.01 0.00 41 1 -0.13 0.73 0.14 -0.06 0.34 0.06 -0.00 0.02 0.00 42 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.00 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 0.00 -0.01 -0.01 -0.09 0.63 0.23 46 1 0.01 -0.00 0.00 0.00 0.00 0.00 0.02 -0.20 -0.07 47 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.07 0.60 0.21 48 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.04 -0.19 -0.08 61 62 63 A A A Frequencies -- 881.9606 885.5390 891.2719 Red. masses -- 2.7129 2.0899 1.4263 Frc consts -- 1.2433 0.9656 0.6675 IR Inten -- 34.4817 29.3226 18.5067 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 -0.01 -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 -0.00 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 0.03 0.02 0.02 6 7 0.02 -0.02 0.05 0.01 0.01 0.04 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.03 0.03 9 7 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 10 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 11 6 -0.04 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 12 6 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 15 6 0.01 0.00 0.04 0.01 -0.01 0.04 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 0.07 0.08 -0.04 0.07 -0.05 -0.04 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.11 -0.11 -0.09 22 6 0.22 0.04 -0.06 0.12 0.06 -0.05 -0.01 -0.00 0.00 23 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.02 -0.06 -0.03 -0.00 0.11 0.03 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 26 6 -0.03 0.02 -0.05 -0.02 -0.03 -0.04 0.00 0.00 0.00 27 6 0.02 0.06 0.09 0.03 -0.10 0.01 -0.00 0.00 -0.00 28 6 -0.07 0.00 -0.06 -0.05 -0.01 -0.04 0.00 0.00 0.00 29 6 -0.00 0.06 0.12 0.02 -0.12 0.03 -0.00 0.00 -0.00 30 6 0.03 -0.04 -0.03 0.00 0.07 0.02 -0.00 -0.00 0.00 31 6 -0.01 0.02 0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.00 32 1 -0.06 0.03 -0.01 -0.04 0.02 -0.01 0.01 -0.01 0.00 33 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.00 34 1 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.02 0.00 -0.01 35 1 0.02 0.02 0.03 0.01 0.01 0.02 -0.00 -0.00 -0.01 36 1 0.02 -0.06 -0.07 0.01 -0.04 -0.04 -0.00 0.01 0.01 37 1 0.02 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 38 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 39 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.02 -0.00 41 1 0.02 -0.06 -0.01 0.01 -0.03 -0.00 0.00 0.00 0.00 42 1 0.03 0.03 0.02 0.02 0.03 0.02 0.53 0.62 0.52 43 1 0.35 0.14 -0.16 0.24 -0.05 -0.13 -0.02 -0.00 0.01 44 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.10 0.09 45 1 0.03 0.06 -0.04 0.00 0.13 0.01 -0.00 -0.00 0.00 46 1 0.10 -0.49 -0.10 -0.04 0.51 0.20 -0.00 -0.00 -0.00 47 1 -0.12 0.02 0.01 -0.10 0.14 0.05 0.01 -0.00 -0.00 48 1 -0.00 -0.61 -0.10 -0.14 0.62 0.27 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 929.1688 931.4696 939.2287 Red. masses -- 1.4141 5.1062 2.3355 Frc consts -- 0.7193 2.6102 1.2139 IR Inten -- 5.6010 3.4150 9.7392 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 -0.02 -0.01 -0.00 0.02 0.08 0.04 -0.12 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 -0.22 -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 0.03 0.01 0.01 -0.05 -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 0.01 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 -0.03 22 6 -0.01 -0.00 -0.01 0.33 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 -0.02 -0.02 0.01 0.02 0.03 26 6 -0.00 0.00 -0.00 0.04 -0.02 0.06 0.00 -0.00 0.01 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 0.10 -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 -0.09 -0.03 33 1 -0.01 0.00 -0.06 -0.00 0.02 0.08 -0.07 0.01 -0.45 34 1 0.05 0.03 0.07 -0.08 -0.04 -0.10 0.40 0.27 0.52 35 1 -0.00 0.01 0.00 -0.04 -0.11 -0.12 -0.05 0.01 -0.03 36 1 -0.00 0.01 0.00 -0.06 0.11 0.21 -0.04 0.14 0.15 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 0.05 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 0.02 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 -0.10 -0.03 -0.00 0.00 0.09 -0.03 -0.02 43 1 -0.02 -0.00 -0.00 0.62 0.09 0.04 0.04 0.02 0.00 44 1 0.53 0.61 0.52 0.09 0.08 0.07 -0.16 -0.10 -0.06 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 0.02 -0.06 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.15 0.09 0.04 0.01 0.01 0.00 48 1 -0.00 -0.00 0.00 0.09 0.08 -0.12 0.01 0.01 -0.01 67 68 69 A A A Frequencies -- 982.9796 988.2462 995.1957 Red. masses -- 3.2112 2.4772 1.3516 Frc consts -- 1.8281 1.4254 0.7887 IR Inten -- 7.7326 14.4407 1.0064 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 -0.01 3 9 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -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 -0.04 0.03 0.06 -0.04 -0.03 0.04 -0.00 -0.00 0.00 6 7 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 7 -0.08 0.06 0.01 -0.08 0.07 0.02 -0.00 0.00 0.00 8 7 0.19 -0.12 -0.07 0.15 -0.08 -0.06 0.01 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.08 -0.14 0.01 -0.06 0.10 -0.00 -0.01 0.01 -0.00 11 6 -0.04 -0.05 -0.07 0.03 0.03 0.04 0.01 0.01 0.01 12 6 -0.03 0.02 0.02 0.01 -0.04 0.03 0.00 -0.00 0.00 13 6 0.02 0.03 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 14 6 -0.01 0.10 0.05 0.01 -0.07 -0.03 -0.00 -0.02 -0.01 15 6 -0.04 0.02 -0.05 0.02 -0.01 0.03 0.01 -0.00 0.01 16 6 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 17 6 -0.02 0.07 0.01 0.02 -0.10 -0.02 -0.00 0.02 0.01 18 6 0.03 0.01 0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 19 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.01 0.00 0.02 20 6 -0.00 -0.06 -0.02 -0.00 0.07 0.04 0.00 -0.01 -0.02 21 6 -0.02 -0.07 0.11 0.00 -0.05 0.07 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 -0.00 25 6 -0.01 0.11 -0.11 -0.03 0.10 -0.10 -0.00 0.01 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.11 0.03 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 28 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.11 -0.04 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.01 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 -0.05 -0.21 -0.16 0.03 0.13 0.10 0.01 0.05 0.03 33 1 -0.06 0.10 0.01 0.03 -0.07 -0.04 0.01 -0.01 0.00 34 1 0.02 0.09 0.08 0.07 -0.11 0.02 0.00 -0.01 -0.00 35 1 0.03 -0.10 -0.02 -0.03 0.07 0.01 -0.00 0.02 0.01 36 1 -0.02 -0.04 0.12 0.01 0.05 -0.06 0.01 -0.00 -0.03 37 1 -0.04 0.18 0.34 0.02 -0.13 -0.23 0.01 -0.02 -0.05 38 1 -0.15 0.01 0.22 0.06 -0.02 -0.15 0.02 0.00 -0.01 39 1 0.09 -0.45 -0.08 -0.16 0.63 0.08 0.06 -0.13 0.01 40 1 -0.04 -0.05 -0.02 -0.01 0.07 -0.02 0.04 -0.01 0.04 41 1 -0.10 0.33 0.05 0.12 -0.42 -0.05 -0.01 0.08 -0.00 42 1 -0.21 0.07 0.11 -0.19 0.08 0.06 -0.01 0.00 0.00 43 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.02 -0.01 44 1 -0.13 0.18 -0.03 -0.12 0.16 -0.04 -0.01 0.01 -0.00 45 1 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.59 -0.21 46 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.11 -0.03 47 1 -0.03 -0.02 -0.01 0.02 0.02 0.01 -0.08 0.67 0.23 48 1 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.11 0.03 70 71 72 A A A Frequencies -- 995.9774 1002.4982 1015.5795 Red. masses -- 1.8291 2.2352 1.3439 Frc consts -- 1.0690 1.3235 0.8167 IR Inten -- 20.8143 30.9407 0.3811 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 0.02 -0.00 0.04 0.03 -0.00 0.06 -0.00 -0.00 -0.00 3 9 0.04 0.01 0.01 0.07 0.01 0.02 -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 -0.01 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 0.02 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 0.02 0.03 0.00 0.00 -0.00 0.00 11 6 -0.03 -0.07 -0.04 0.02 0.07 0.02 0.00 0.00 0.00 12 6 -0.02 0.02 -0.01 -0.03 -0.03 0.01 -0.00 -0.00 -0.00 13 6 0.04 0.04 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 0.00 0.08 0.04 -0.02 -0.06 -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 -0.02 0.01 -0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.00 17 6 0.01 -0.09 -0.03 -0.03 0.06 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.01 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 -0.16 -0.00 -0.00 0.00 20 6 -0.02 0.04 0.10 -0.01 -0.07 0.17 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.02 0.00 -0.02 -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 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.12 -0.05 28 6 -0.01 -0.03 -0.02 0.01 0.00 0.01 -0.00 -0.02 -0.01 29 6 0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.01 0.10 0.04 30 6 0.00 0.01 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 -0.25 -0.15 -0.00 0.26 0.12 -0.00 0.00 0.00 33 1 -0.03 0.05 -0.00 -0.02 -0.02 -0.14 -0.00 -0.00 -0.00 34 1 -0.02 0.07 0.01 0.10 -0.02 0.06 0.00 -0.00 0.00 35 1 0.01 -0.11 -0.05 0.02 0.08 0.07 0.00 -0.00 0.00 36 1 -0.03 -0.00 0.15 0.04 -0.06 -0.18 0.00 -0.00 -0.00 37 1 -0.06 0.13 0.26 0.08 -0.05 -0.14 0.00 0.00 0.00 38 1 -0.10 0.00 0.10 0.07 0.00 0.00 0.00 -0.00 0.00 39 1 -0.28 0.56 -0.07 -0.19 -0.39 -0.32 -0.00 0.00 0.00 40 1 -0.21 0.07 -0.22 -0.32 -0.02 -0.44 -0.00 0.00 0.00 41 1 0.03 -0.34 0.04 -0.12 0.16 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 1 -0.03 -0.02 0.01 0.03 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 0.01 -0.16 -0.06 0.00 0.01 0.01 0.03 -0.10 -0.03 46 1 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.08 0.70 0.20 47 1 -0.04 0.18 0.05 0.02 -0.01 0.00 -0.01 0.10 0.02 48 1 -0.01 0.02 0.03 0.00 0.00 -0.02 0.09 -0.60 -0.19 73 74 75 A A A Frequencies -- 1022.0467 1037.8168 1050.4432 Red. masses -- 2.4643 2.8974 2.3182 Frc consts -- 1.5166 1.8386 1.5071 IR Inten -- 29.0460 7.7957 59.7908 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 -0.04 0.08 0.11 11 6 0.02 0.08 0.00 0.01 0.02 0.01 -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 -0.01 -0.02 0.04 -0.13 15 6 0.03 0.01 0.05 -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 0.02 -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 -0.04 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 -0.00 21 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.03 22 6 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 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 0.03 -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 -0.01 0.36 0.12 -0.02 0.06 0.01 -0.03 -0.41 -0.05 33 1 -0.13 0.07 -0.33 -0.02 -0.00 -0.07 0.01 -0.11 -0.10 34 1 0.23 0.07 0.18 0.05 -0.02 0.02 0.03 -0.07 -0.03 35 1 0.13 0.06 0.16 -0.00 -0.01 -0.02 0.12 -0.41 -0.25 36 1 0.11 -0.30 -0.39 0.00 -0.00 -0.01 0.01 -0.37 -0.07 37 1 0.16 0.14 0.12 0.00 -0.02 -0.04 -0.06 0.20 0.43 38 1 -0.10 -0.01 0.14 0.01 -0.00 -0.01 0.04 0.03 -0.10 39 1 -0.04 0.24 0.05 -0.01 -0.00 -0.01 0.02 -0.07 -0.02 40 1 -0.05 0.00 0.13 -0.02 -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 0.09 -0.11 -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 -0.01 0.41 -0.02 0.20 -0.05 -0.01 -0.02 46 1 0.00 -0.01 0.01 0.07 0.09 -0.45 0.00 -0.01 0.01 47 1 0.02 -0.01 0.03 0.04 0.15 -0.40 -0.01 -0.00 0.01 48 1 -0.02 0.02 -0.03 0.37 0.03 0.23 -0.03 -0.00 0.00 76 77 78 A A A Frequencies -- 1064.5120 1081.1826 1092.8078 Red. masses -- 3.6238 2.5636 2.3816 Frc consts -- 2.4194 1.7656 1.6758 IR Inten -- 34.6889 48.0626 60.0534 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 -0.04 0.06 -0.01 0.15 7 7 -0.18 -0.07 0.28 -0.05 -0.01 0.07 -0.01 0.00 0.01 8 7 0.01 0.03 -0.05 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.12 -0.04 0.07 0.12 0.02 -0.00 0.12 0.09 11 6 0.04 0.05 -0.03 -0.05 -0.02 -0.00 0.01 -0.07 0.01 12 6 -0.04 0.08 0.01 -0.09 -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 0.00 0.02 0.02 15 6 0.01 -0.01 0.01 -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 -0.02 -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 -0.07 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.09 -0.03 0.06 -0.04 -0.01 0.02 20 6 0.01 0.00 0.02 -0.01 0.01 -0.07 -0.01 0.00 -0.04 21 6 0.16 -0.02 -0.15 0.07 -0.01 -0.07 0.02 -0.00 -0.02 22 6 -0.00 0.00 -0.01 0.02 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 0.05 25 6 -0.05 0.05 -0.02 -0.03 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 0.03 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 -0.18 0.02 -0.10 0.21 -0.25 0.08 33 1 -0.04 0.09 0.05 -0.09 0.04 -0.26 -0.02 -0.06 -0.14 34 1 -0.16 0.37 0.10 0.16 -0.07 0.06 0.08 -0.13 -0.04 35 1 0.05 0.10 0.13 -0.14 0.02 -0.13 0.01 -0.01 0.01 36 1 0.05 -0.08 -0.17 -0.09 0.30 0.30 -0.01 0.00 0.05 37 1 0.09 0.05 0.01 -0.11 -0.20 -0.24 -0.01 0.02 0.06 38 1 -0.11 -0.01 0.15 0.10 -0.01 -0.12 0.11 0.02 -0.17 39 1 0.00 0.09 0.03 -0.11 -0.08 -0.09 -0.05 -0.07 -0.07 40 1 0.04 0.02 -0.00 -0.11 -0.04 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 -0.04 42 1 0.36 -0.17 -0.16 0.19 -0.08 -0.06 0.04 -0.01 -0.02 43 1 0.11 0.04 -0.10 -0.26 -0.08 0.27 0.50 0.16 -0.53 44 1 0.37 -0.10 -0.24 0.09 -0.02 -0.08 0.02 -0.00 -0.02 45 1 0.08 0.01 0.03 -0.17 -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 -0.10 47 1 0.03 0.01 -0.03 -0.07 -0.02 0.05 0.04 0.00 -0.00 48 1 0.05 0.01 -0.00 -0.11 -0.03 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1125.6653 1137.9919 1146.0278 Red. masses -- 1.7052 1.6823 1.4472 Frc consts -- 1.2730 1.2836 1.1198 IR Inten -- 30.1936 18.7897 16.6289 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 0.01 -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 0.00 -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 -0.04 -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 0.01 0.01 -0.02 -0.09 0.02 0.05 -0.05 0.01 0.03 15 6 0.05 -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 -0.00 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 0.02 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 0.05 0.00 0.01 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 0.05 0.01 0.01 -0.06 -0.01 0.01 28 6 0.01 0.00 0.00 0.04 0.00 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 0.13 -0.07 -0.01 33 1 0.03 0.01 0.08 0.02 -0.05 -0.01 0.01 -0.02 -0.01 34 1 -0.05 0.06 0.02 -0.02 -0.04 -0.03 -0.00 -0.02 -0.02 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 -0.08 39 1 -0.30 -0.05 -0.19 -0.13 -0.05 -0.11 -0.05 -0.02 -0.04 40 1 0.09 -0.02 0.20 0.04 -0.01 0.07 0.02 -0.00 0.02 41 1 0.75 0.19 -0.20 0.29 0.08 -0.08 0.10 0.03 -0.03 42 1 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 43 1 0.11 0.05 -0.13 -0.18 -0.08 0.20 -0.09 -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 0.32 0.04 -0.04 46 1 -0.00 0.01 -0.03 0.18 0.08 -0.19 -0.33 -0.17 0.42 47 1 -0.00 -0.01 0.02 0.17 0.09 -0.19 -0.28 -0.13 0.28 48 1 0.06 0.01 -0.01 -0.30 -0.05 0.02 0.45 0.06 -0.01 82 83 84 A A A Frequencies -- 1153.1542 1177.2900 1187.8427 Red. masses -- 2.6245 1.7407 1.5857 Frc consts -- 2.0562 1.4215 1.3182 IR Inten -- 38.8195 68.7294 46.4564 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 0.03 -0.01 0.01 0.01 -0.05 0.03 0.05 6 7 0.09 0.03 -0.06 0.01 0.00 -0.00 -0.02 -0.01 0.02 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 -0.04 0.03 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.04 0.08 -0.12 0.01 0.00 0.02 0.03 0.01 -0.05 11 6 -0.04 -0.12 -0.11 -0.00 -0.01 -0.02 0.02 -0.00 0.06 12 6 -0.03 0.00 0.03 -0.00 -0.01 -0.00 0.00 -0.02 0.02 13 6 0.01 -0.01 0.00 -0.02 -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 0.01 -0.04 15 6 0.10 0.02 0.17 0.00 0.00 0.01 -0.03 -0.00 -0.05 16 6 0.01 -0.00 0.02 -0.10 -0.00 -0.10 0.00 -0.01 0.03 17 6 0.03 0.00 0.02 0.04 0.00 0.01 -0.02 -0.00 -0.01 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 -0.07 0.03 0.01 -0.00 20 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.01 0.02 0.00 0.02 21 6 0.04 -0.01 -0.03 0.00 -0.01 0.01 0.02 -0.05 0.03 22 6 -0.03 -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 0.02 0.05 -0.08 26 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.01 -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 -0.10 -0.42 -0.06 0.03 -0.05 0.13 -0.01 0.15 33 1 -0.10 0.26 -0.03 -0.02 0.05 -0.02 -0.10 0.31 0.07 34 1 0.15 -0.21 0.00 0.03 -0.08 -0.02 0.19 -0.38 -0.07 35 1 -0.00 0.15 0.18 -0.01 0.03 0.02 0.04 -0.11 -0.07 36 1 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 -0.08 0.00 37 1 0.04 0.05 0.02 0.01 -0.00 -0.01 -0.01 0.05 0.09 38 1 0.10 -0.02 -0.14 -0.01 -0.00 -0.01 -0.07 -0.01 0.08 39 1 0.15 -0.00 0.13 0.17 0.02 0.14 -0.04 -0.00 -0.04 40 1 -0.14 -0.00 -0.15 0.68 0.02 0.58 0.00 0.01 -0.03 41 1 -0.28 -0.07 0.08 -0.22 -0.06 0.07 0.16 0.03 -0.01 42 1 0.18 -0.12 -0.03 0.11 -0.10 0.01 0.51 -0.47 0.03 43 1 0.09 0.02 -0.12 0.01 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.04 0.03 0.01 0.05 -0.00 -0.04 0.16 0.00 -0.17 45 1 0.06 0.00 0.02 0.00 0.00 0.00 -0.03 -0.00 -0.00 46 1 0.07 0.05 -0.13 0.00 0.00 -0.01 -0.02 -0.01 0.04 47 1 0.04 0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 48 1 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.2731 1204.6627 1223.0362 Red. masses -- 1.9286 1.1716 2.8143 Frc consts -- 1.6098 1.0017 2.4803 IR Inten -- 11.0381 4.5070 29.3748 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.03 -0.00 -0.00 0.00 0.02 0.01 -0.05 5 7 -0.01 0.04 -0.06 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 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 8 7 -0.06 -0.00 0.07 -0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 10 6 -0.04 -0.02 0.06 -0.00 -0.00 -0.01 0.11 0.01 0.22 11 6 -0.03 0.02 -0.05 -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 0.06 0.01 0.01 0.01 0.00 -0.00 -0.15 -0.05 0.06 14 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.01 -0.04 0.05 15 6 0.03 -0.00 0.05 0.01 0.00 0.00 0.01 0.01 0.04 16 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.02 0.11 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 0.02 -0.10 18 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 19 6 -0.02 -0.01 0.02 -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 -0.08 -0.03 0.12 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 23 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.07 0.03 -0.12 0.00 -0.00 -0.00 0.00 -0.01 0.01 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 0.02 0.01 -0.04 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.01 0.03 -0.00 0.02 -0.00 -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 -0.00 0.00 0.00 -0.00 32 1 -0.11 0.01 -0.12 -0.01 -0.00 -0.01 -0.26 0.00 -0.27 33 1 0.15 -0.39 -0.05 0.01 -0.01 -0.00 -0.10 0.12 -0.02 34 1 -0.11 0.23 0.07 -0.01 0.02 0.01 0.08 -0.10 -0.05 35 1 -0.05 0.10 0.05 -0.00 0.00 -0.00 -0.09 0.18 0.08 36 1 -0.00 0.08 0.00 -0.00 0.00 0.00 -0.01 0.16 0.02 37 1 0.01 -0.06 -0.09 -0.00 -0.00 -0.00 0.02 -0.10 -0.15 38 1 0.05 0.01 -0.07 0.00 -0.00 -0.00 -0.01 0.01 0.04 39 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.36 -0.03 -0.43 40 1 -0.12 -0.01 -0.08 -0.01 -0.00 -0.00 0.24 0.02 0.11 41 1 -0.08 -0.01 -0.01 -0.02 -0.00 0.00 0.37 0.09 -0.06 42 1 0.17 -0.26 0.13 -0.01 0.00 0.00 -0.04 0.05 -0.02 43 1 0.01 0.00 -0.01 0.06 0.02 -0.06 0.08 0.03 -0.08 44 1 0.54 -0.16 -0.39 0.01 -0.00 -0.01 0.02 -0.01 -0.00 45 1 0.03 0.00 0.00 -0.43 -0.03 -0.04 -0.02 0.00 -0.01 46 1 0.02 0.01 -0.03 -0.17 -0.12 0.31 0.02 0.01 -0.03 47 1 -0.01 -0.01 0.02 0.32 0.21 -0.49 0.02 0.01 -0.03 48 1 -0.00 0.00 -0.01 0.50 0.05 0.06 0.02 0.00 0.00 88 89 90 A A A Frequencies -- 1241.1501 1243.7145 1251.0145 Red. masses -- 3.7856 1.8620 1.7255 Frc consts -- 3.4358 1.6969 1.5910 IR Inten -- 30.6230 14.3056 46.0597 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.04 5 7 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.05 -0.03 -0.01 6 7 0.05 0.01 0.03 -0.04 -0.00 -0.03 0.01 -0.00 0.02 7 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.03 8 7 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.02 -0.05 0.08 9 7 -0.11 -0.03 0.05 -0.03 -0.01 0.01 0.00 0.00 -0.00 10 6 -0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.04 -0.08 11 6 -0.03 0.01 -0.01 0.04 -0.02 0.01 0.01 -0.07 0.04 12 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.01 13 6 0.00 -0.00 0.01 -0.02 0.00 -0.01 -0.05 -0.01 -0.01 14 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.04 -0.03 15 6 0.02 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.04 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 18 6 -0.02 0.00 -0.05 -0.01 -0.01 0.07 0.01 0.00 -0.02 19 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 22 6 0.07 0.02 -0.05 -0.10 -0.03 0.08 0.03 0.01 -0.03 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 24 6 -0.11 -0.02 0.03 0.15 0.04 -0.06 -0.05 -0.01 0.01 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 26 6 -0.07 -0.05 0.12 -0.01 -0.01 0.02 0.00 -0.00 0.00 27 6 -0.14 -0.02 -0.00 0.01 0.01 -0.03 -0.01 -0.00 0.01 28 6 0.10 0.02 -0.02 -0.03 0.01 -0.03 0.01 -0.00 0.01 29 6 0.09 0.03 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.01 30 6 0.32 0.10 -0.16 0.10 0.02 -0.03 -0.01 -0.00 -0.00 31 6 -0.05 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 -0.03 -0.02 -0.03 0.06 -0.00 -0.06 0.16 0.11 33 1 -0.01 0.03 0.01 0.00 -0.02 -0.02 -0.06 0.09 -0.04 34 1 0.01 -0.04 -0.02 -0.00 0.08 0.05 0.06 0.14 0.11 35 1 -0.03 0.02 -0.02 0.04 -0.03 0.02 0.05 -0.12 -0.07 36 1 -0.00 0.04 0.02 0.00 -0.05 -0.02 -0.01 -0.08 0.05 37 1 -0.02 -0.03 -0.04 0.02 0.04 0.05 -0.03 0.06 0.11 38 1 -0.03 0.00 0.04 0.06 -0.00 -0.07 0.11 -0.00 -0.14 39 1 -0.02 -0.00 -0.03 0.00 0.00 0.00 -0.04 -0.00 -0.05 40 1 -0.00 -0.00 -0.00 0.03 0.00 0.02 0.11 0.01 0.07 41 1 0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.00 0.02 42 1 0.04 -0.03 -0.00 -0.11 0.09 0.01 -0.43 0.38 -0.00 43 1 -0.29 -0.10 0.25 0.53 0.16 -0.44 -0.15 -0.05 0.13 44 1 -0.04 0.02 0.02 0.13 -0.05 -0.07 0.50 -0.20 -0.29 45 1 -0.46 -0.09 0.11 -0.39 -0.03 -0.01 0.08 0.00 0.01 46 1 -0.40 -0.17 0.37 -0.15 -0.08 0.20 0.02 0.01 -0.04 47 1 0.08 -0.01 0.05 -0.10 -0.05 0.08 0.03 0.01 -0.02 48 1 -0.06 0.02 -0.08 -0.31 -0.05 0.02 0.07 0.01 -0.01 91 92 93 A A A Frequencies -- 1272.6620 1285.5490 1322.8697 Red. masses -- 1.7214 1.7424 2.4057 Frc consts -- 1.6427 1.6966 2.4804 IR Inten -- 32.6080 15.4963 7.2201 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 0.00 0.04 -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 -0.06 0.05 0.00 -0.03 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 0.01 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 -0.00 -0.01 0.04 -0.11 -0.01 -0.09 0.00 0.00 0.00 14 6 0.00 0.03 -0.02 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 0.07 0.04 0.02 -0.06 -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 0.03 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 -0.05 -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 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.00 -0.03 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.05 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.09 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 0.04 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 32 1 -0.10 0.23 0.10 -0.15 0.25 0.03 0.04 -0.02 0.00 33 1 0.11 -0.32 -0.08 0.03 -0.12 -0.06 0.01 -0.01 -0.01 34 1 -0.08 0.34 0.15 -0.01 0.17 0.08 -0.01 -0.01 -0.01 35 1 0.05 -0.10 -0.06 0.02 -0.03 -0.02 0.02 0.00 0.02 36 1 -0.01 -0.06 0.06 -0.02 -0.01 0.06 -0.00 -0.01 -0.01 37 1 -0.03 0.06 0.11 -0.02 0.03 0.06 0.02 0.01 0.00 38 1 0.15 0.01 -0.18 0.06 -0.00 -0.15 -0.01 -0.00 0.01 39 1 -0.30 -0.02 -0.33 0.51 0.03 0.53 -0.01 0.00 -0.00 40 1 0.17 0.01 0.14 -0.14 0.00 -0.17 -0.00 -0.00 0.00 41 1 -0.12 -0.03 0.04 0.34 0.08 -0.07 -0.01 -0.00 0.00 42 1 0.21 -0.23 0.05 0.07 -0.08 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 -0.31 0.12 0.18 -0.12 0.04 0.08 0.00 0.00 -0.00 45 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.49 -0.04 -0.06 46 1 0.00 0.00 -0.01 0.01 0.00 -0.01 0.24 0.17 -0.44 47 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.18 -0.11 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 -- 1334.1404 1336.5021 1344.1903 Red. masses -- 2.4051 2.9401 4.1676 Frc consts -- 2.5223 3.0942 4.4367 IR Inten -- 6.1305 34.4685 44.3169 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 0.02 -0.01 0.08 3 9 0.00 0.00 0.00 0.02 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 -0.00 -0.04 0.06 0.00 -0.04 0.05 6 7 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.00 -0.01 8 7 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 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 0.13 11 6 0.00 -0.01 -0.00 0.01 -0.10 -0.04 0.01 -0.07 -0.05 12 6 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 0.04 -0.02 13 6 0.00 -0.00 0.02 0.02 -0.03 0.21 -0.06 0.01 -0.14 14 6 0.00 0.01 -0.00 0.03 0.05 -0.03 0.02 0.02 -0.01 15 6 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.00 0.00 0.01 16 6 0.01 0.00 -0.00 0.12 0.03 -0.05 -0.07 0.02 -0.18 17 6 -0.00 0.00 -0.01 -0.04 0.01 -0.10 -0.11 -0.04 0.13 18 6 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 -0.09 -0.00 -0.09 0.03 -0.00 0.04 20 6 0.01 0.00 -0.01 0.08 0.03 -0.08 0.12 0.02 0.05 21 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.02 0.00 -0.02 22 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 23 6 -0.01 -0.00 0.01 -0.08 -0.04 0.13 0.30 0.07 -0.04 24 6 0.02 -0.02 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 26 6 -0.14 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.06 0.05 -0.12 -0.00 -0.00 0.01 0.00 0.00 -0.00 28 6 0.02 0.03 -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 0.69 0.27 -0.12 0.53 0.18 33 1 -0.01 0.02 0.01 -0.06 0.18 0.13 0.01 -0.02 -0.02 34 1 -0.00 -0.00 -0.01 -0.04 -0.02 -0.05 -0.04 -0.13 -0.11 35 1 0.01 -0.01 -0.01 0.04 -0.06 -0.07 0.01 0.01 -0.03 36 1 -0.01 -0.00 0.02 -0.04 -0.04 0.17 -0.03 0.01 0.13 37 1 -0.01 0.01 0.02 -0.09 0.06 0.16 -0.07 0.03 0.11 38 1 0.01 0.00 -0.02 0.16 0.02 -0.21 0.00 0.01 0.00 39 1 -0.00 0.00 -0.01 -0.04 0.01 -0.11 -0.30 -0.07 -0.02 40 1 0.00 0.00 0.00 0.02 0.00 0.02 0.05 0.00 0.04 41 1 -0.01 -0.00 -0.00 -0.11 -0.01 -0.03 -0.40 -0.12 0.23 42 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 43 1 -0.07 -0.02 0.06 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 -0.06 0.05 0.01 45 1 0.49 0.06 0.01 -0.07 -0.01 -0.00 -0.02 -0.00 -0.00 46 1 -0.24 -0.13 0.32 0.03 0.02 -0.04 0.01 0.00 -0.01 47 1 0.22 0.16 -0.38 -0.04 -0.02 0.06 -0.01 -0.01 0.01 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 -- 1347.5618 1356.6680 1367.3118 Red. masses -- 3.6463 2.9258 1.4856 Frc consts -- 3.9012 3.1728 1.6364 IR Inten -- 51.9824 52.9738 14.3583 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 0.01 -0.01 0.00 -0.03 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.04 0.01 0.00 -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 0.06 -0.03 6 7 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.02 0.00 0.01 7 7 -0.10 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 -0.01 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 -0.01 -0.08 -0.02 0.09 -0.04 -0.01 0.02 11 6 -0.00 0.00 0.00 -0.02 -0.09 -0.08 -0.03 0.02 -0.01 12 6 0.03 -0.05 0.06 0.01 0.03 -0.02 0.03 -0.14 -0.06 13 6 -0.02 -0.01 0.04 0.08 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 0.01 -0.01 0.01 16 6 0.02 0.01 -0.05 -0.07 -0.03 0.11 -0.00 0.00 -0.02 17 6 -0.04 -0.01 -0.01 0.12 0.02 0.04 0.01 -0.00 0.02 18 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.04 -0.00 -0.03 19 6 -0.03 -0.00 -0.02 0.09 0.00 0.09 -0.00 -0.00 0.02 20 6 0.05 0.01 -0.01 -0.17 -0.04 0.02 -0.01 -0.00 0.00 21 6 -0.03 -0.01 0.03 0.02 -0.01 -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 0.01 23 6 0.03 -0.00 0.04 -0.07 0.01 -0.11 0.02 0.01 -0.02 24 6 0.00 -0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 25 6 -0.04 -0.17 0.25 -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 0.00 -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 -0.00 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 0.02 0.02 0.03 -0.03 0.65 0.35 0.15 -0.09 0.09 33 1 0.02 0.02 -0.08 0.00 0.01 0.07 -0.24 0.69 0.37 34 1 0.14 -0.41 -0.07 0.01 -0.17 -0.10 0.06 0.32 0.17 35 1 -0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.04 0.01 -0.03 36 1 0.00 -0.01 0.00 -0.06 0.03 0.19 0.01 0.01 -0.01 37 1 -0.01 -0.00 -0.00 -0.10 0.04 0.17 -0.03 -0.03 -0.02 38 1 -0.01 -0.00 0.03 0.00 0.01 0.02 0.17 0.02 -0.25 39 1 -0.05 -0.01 -0.02 0.05 0.01 -0.04 -0.03 -0.01 -0.00 40 1 0.03 0.00 0.02 -0.14 -0.01 -0.11 -0.03 -0.00 -0.01 41 1 -0.11 -0.03 0.04 0.26 0.07 -0.11 -0.04 -0.01 0.01 42 1 0.09 -0.10 0.03 0.07 -0.05 -0.02 -0.04 0.02 0.03 43 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 0.03 44 1 0.58 -0.45 -0.07 0.10 -0.08 -0.01 -0.02 0.01 0.01 45 1 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.04 -0.00 -0.00 46 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 47 1 -0.01 -0.00 0.01 -0.03 -0.02 0.05 -0.05 -0.03 0.06 48 1 0.01 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.01 100 101 102 A A A Frequencies -- 1377.9568 1390.3706 1405.7701 Red. masses -- 3.7504 3.0236 1.7900 Frc consts -- 4.1957 3.4437 2.0841 IR Inten -- 26.8313 7.4187 36.0101 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 -0.02 0.01 0.01 0.00 -0.02 -0.00 5 7 0.00 -0.01 0.03 0.01 -0.16 0.17 0.01 -0.03 0.02 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 0.10 -0.11 0.02 0.00 -0.02 8 7 0.00 0.02 -0.03 -0.01 0.13 -0.14 -0.01 0.05 -0.04 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.04 0.03 0.03 -0.02 0.00 0.06 0.08 -0.02 11 6 0.06 0.01 0.03 0.03 0.03 0.05 -0.12 -0.02 -0.10 12 6 0.02 -0.04 -0.04 -0.02 0.03 -0.08 -0.02 -0.01 -0.02 13 6 0.02 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 0.01 0.01 15 6 -0.02 -0.00 -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 0.29 0.03 0.20 -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 -0.01 0.00 0.00 -0.00 0.00 0.03 0.01 0.00 21 6 0.01 -0.02 0.01 0.05 -0.10 0.06 0.01 -0.05 0.04 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 -0.04 -0.03 0.08 -0.03 0.01 0.02 26 6 0.00 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 -0.22 0.07 -0.18 -0.19 -0.15 -0.25 0.64 -0.08 0.52 33 1 -0.09 0.28 0.21 0.03 -0.17 0.19 0.00 -0.07 -0.03 34 1 -0.01 0.17 0.05 -0.15 0.62 0.15 -0.05 0.24 0.08 35 1 0.06 0.02 0.07 0.01 -0.01 0.03 -0.10 0.04 -0.09 36 1 -0.02 -0.02 -0.00 0.02 -0.01 -0.07 0.01 0.05 0.05 37 1 0.05 0.03 0.02 0.06 -0.00 -0.05 -0.12 -0.04 0.03 38 1 0.16 0.02 -0.22 0.16 0.02 -0.22 -0.19 -0.02 0.27 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 0.17 -0.21 0.08 -0.03 -0.01 0.05 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 -0.10 -0.02 0.06 -0.02 -0.03 45 1 0.20 0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 46 1 -0.00 0.01 -0.06 -0.00 -0.01 0.02 0.01 0.01 -0.03 47 1 0.28 0.17 -0.38 -0.06 -0.04 0.08 0.04 0.03 -0.07 48 1 -0.22 -0.00 -0.08 0.05 0.00 0.02 -0.05 -0.00 -0.02 103 104 105 A A A Frequencies -- 1407.8449 1422.8954 1436.2089 Red. masses -- 1.2598 2.1751 2.0284 Frc consts -- 1.4712 2.5946 2.4651 IR Inten -- 0.9362 117.8539 58.7396 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 -0.04 -0.02 5 7 0.00 -0.00 -0.00 0.04 0.03 -0.06 -0.05 -0.01 0.05 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 0.08 -0.08 0.00 -0.07 0.08 -0.01 8 7 0.00 0.00 -0.00 -0.03 0.07 -0.05 0.03 -0.07 0.05 9 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.02 -0.02 -0.02 -0.07 0.10 0.01 -0.03 0.12 -0.02 11 6 -0.01 0.03 0.01 0.07 -0.04 0.03 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 -0.00 -0.00 0.01 -0.02 0.00 -0.03 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 19 6 -0.01 -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 0.03 -0.11 0.09 -0.03 0.10 -0.08 22 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 -0.11 0.08 0.02 0.10 -0.08 -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 -0.01 -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 0.07 -0.11 0.00 -0.33 0.18 -0.20 -0.12 0.06 -0.07 33 1 0.01 -0.02 -0.02 -0.07 0.21 -0.01 -0.01 -0.05 0.28 34 1 -0.00 -0.02 -0.00 -0.03 0.04 0.02 0.13 0.38 0.20 35 1 0.10 0.50 0.31 0.12 0.03 0.12 0.10 0.03 0.09 36 1 -0.25 0.31 0.37 -0.07 0.02 0.10 -0.06 0.04 0.09 37 1 0.01 0.13 0.53 0.08 0.05 0.06 0.07 0.04 0.04 38 1 0.07 0.01 -0.10 -0.40 -0.05 0.56 -0.40 -0.05 0.56 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 -0.02 -0.00 -0.00 -0.05 -0.01 0.02 42 1 -0.00 0.00 0.00 -0.26 0.13 0.11 0.22 -0.11 -0.10 43 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.13 -0.01 -0.13 -0.07 -0.02 0.10 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 0.01 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1463.0881 1485.7684 1496.6522 Red. masses -- 3.3490 1.5940 2.2901 Frc consts -- 4.2239 2.0732 3.0224 IR Inten -- 20.0717 38.7825 17.5671 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 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 -0.02 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 -0.03 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 0.02 -0.06 -0.01 -0.02 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.13 0.00 -0.14 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 -0.02 0.01 0.10 0.02 -0.02 20 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.11 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -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 -0.08 0.05 -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 0.17 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 0.05 0.00 0.04 -0.02 0.04 -0.00 0.05 -0.06 0.00 33 1 -0.00 0.01 -0.01 0.02 -0.32 0.54 0.02 -0.30 0.49 34 1 -0.02 0.00 -0.00 0.66 -0.15 0.12 0.59 -0.02 0.17 35 1 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.04 0.10 0.02 36 1 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.02 -0.10 0.00 37 1 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.13 -0.04 0.03 38 1 -0.00 -0.00 0.00 0.04 0.00 -0.08 -0.03 -0.00 0.03 39 1 -0.00 -0.00 -0.00 0.03 -0.01 0.10 -0.06 0.01 -0.15 40 1 0.00 -0.00 0.00 0.03 -0.02 0.12 -0.03 0.03 -0.18 41 1 -0.00 -0.00 0.00 -0.14 -0.05 0.09 0.22 0.07 -0.15 42 1 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.02 0.03 0.01 43 1 0.10 0.03 -0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.02 0.00 -0.03 0.02 -0.00 -0.02 45 1 0.49 0.01 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.05 -0.11 0.33 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 -- 1498.0211 1503.7425 1531.0629 Red. masses -- 1.0487 1.0705 4.9462 Frc consts -- 1.3865 1.4263 6.8314 IR Inten -- 8.7566 7.6985 28.0872 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 0.05 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 0.01 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 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 0.00 -0.00 -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 0.07 0.09 -0.04 0.06 -0.03 0.04 -0.00 33 1 0.00 -0.03 0.05 -0.00 -0.01 0.02 -0.18 0.40 -0.10 34 1 0.06 -0.01 0.01 0.04 -0.03 -0.00 0.15 -0.37 -0.07 35 1 -0.08 -0.31 -0.20 0.55 -0.32 0.30 -0.05 0.03 -0.03 36 1 -0.02 0.61 -0.22 -0.21 -0.07 0.44 0.02 0.02 -0.04 37 1 0.58 0.26 0.12 0.28 0.01 -0.40 -0.02 0.01 0.06 38 1 0.01 0.00 -0.02 0.03 0.00 -0.05 -0.10 -0.01 0.16 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 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.01 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 0.00 -0.32 0.09 0.24 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 -- 1537.4291 1564.5364 1594.2285 Red. masses -- 3.3394 3.8640 5.1434 Frc consts -- 4.6506 5.5727 7.7020 IR Inten -- 5.3711 164.0469 57.9010 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 -0.12 -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 0.11 0.02 -0.01 -0.00 -0.00 0.00 0.25 0.06 -0.06 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -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 0.22 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -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 0.06 0.04 -0.17 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 0.20 0.06 -0.11 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.10 -0.00 0.05 0.00 -0.00 0.00 -0.09 0.00 -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 -0.01 -0.02 30 6 -0.15 -0.03 0.02 -0.00 -0.00 -0.00 0.14 0.04 -0.07 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 -0.12 -0.00 -0.06 33 1 0.01 -0.01 0.00 -0.02 0.06 0.02 0.00 -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 -0.03 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 -0.01 -0.01 -0.00 0.00 0.04 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -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 0.25 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 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 45 1 -0.35 -0.06 0.03 -0.00 -0.00 0.00 0.37 0.05 -0.03 46 1 -0.28 -0.15 0.37 -0.00 -0.00 0.00 0.21 0.09 -0.19 47 1 -0.25 -0.14 0.32 -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 0.38 0.05 0.01 115 116 117 A A A Frequencies -- 1598.7212 1609.5652 1650.3136 Red. masses -- 4.6303 8.7653 7.7936 Frc consts -- 6.9728 13.3794 12.5060 IR Inten -- 108.3251 28.3440 0.7792 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 -0.12 0.13 -0.03 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.33 -0.09 0.18 -0.10 -0.03 0.07 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 0.48 0.12 -0.16 0.14 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 0.13 0.07 -0.26 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 -0.09 -0.05 0.21 -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 -0.14 -0.00 -0.04 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 0.00 -0.00 0.00 0.12 -0.01 0.06 -0.17 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 0.01 0.05 -0.14 -0.01 -0.08 0.24 29 6 0.01 0.00 -0.00 -0.03 0.02 -0.06 0.19 -0.02 0.14 30 6 -0.01 -0.00 0.01 0.04 -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 -0.27 0.00 -0.15 -0.09 -0.00 -0.05 33 1 0.04 -0.12 0.06 0.00 -0.01 -0.01 0.00 -0.00 -0.01 34 1 0.11 -0.07 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 0.00 0.06 -0.03 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.05 0.08 0.09 -0.01 0.02 0.02 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 -0.45 0.35 0.07 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.02 0.00 -0.00 0.21 0.04 0.01 0.06 0.01 0.06 44 1 -0.45 0.14 0.32 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.02 -0.00 0.00 -0.30 -0.04 0.04 0.23 0.08 -0.15 46 1 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.27 -0.07 0.10 47 1 -0.01 -0.01 0.01 -0.18 -0.06 0.11 0.28 0.09 -0.14 48 1 -0.02 -0.00 -0.00 -0.01 0.02 -0.07 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1684.1114 1696.6171 1711.0365 Red. masses -- 8.8024 6.3106 7.9156 Frc consts -- 14.7093 10.7026 13.6537 IR Inten -- 73.4499 105.7259 160.2823 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 -0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 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 0.29 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 0.03 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 0.24 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 0.32 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 -0.01 -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 -0.00 -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 -0.10 -0.00 -0.00 0.00 -0.17 0.02 -0.29 40 1 0.31 0.06 0.01 0.00 0.00 -0.00 0.18 -0.03 0.32 41 1 -0.24 -0.02 -0.15 -0.00 -0.00 0.00 0.29 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 -0.11 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 -- 2416.1633 3092.6963 3108.4879 Red. masses -- 12.6880 1.0354 1.0849 Frc consts -- 43.6412 5.8351 6.1764 IR Inten -- 152.5868 23.5828 5.5706 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 -0.01 -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 0.20 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.60 -0.39 0.69 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 0.33 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 0.03 0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.23 0.54 -0.19 -0.02 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 -- 3121.7651 3172.1195 3195.2126 Red. masses -- 1.0632 1.1037 1.1030 Frc consts -- 6.1048 6.5431 6.6346 IR Inten -- 23.0601 27.6810 8.9665 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 -0.01 12 6 -0.06 -0.01 -0.04 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 0.07 -0.04 0.04 0.06 0.05 -0.05 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 -0.05 -0.03 0.06 33 1 0.84 0.25 0.06 -0.00 -0.00 -0.00 0.03 0.01 0.00 34 1 -0.15 -0.19 0.41 0.00 0.00 -0.00 0.02 0.02 -0.05 35 1 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.53 -0.34 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.10 -0.27 -0.31 -0.04 -0.15 37 1 -0.00 0.00 -0.00 -0.25 0.64 -0.21 0.13 -0.27 0.09 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 -- 3199.1402 3234.5258 3241.6363 Red. masses -- 1.1043 1.0889 1.0904 Frc consts -- 6.6589 6.7119 6.7507 IR Inten -- 0.4306 6.1610 1.7023 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 0.04 -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 0.00 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 -0.00 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 0.01 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 0.03 -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 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.13 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.27 -0.35 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.03 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.02 0.01 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 -0.28 0.78 0.00 0.02 -0.07 46 1 0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.39 0.03 -0.25 47 1 0.00 -0.00 0.00 -0.46 0.04 -0.29 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.03 0.08 -0.03 -0.28 0.83 130 131 132 A A A Frequencies -- 3248.7392 3250.1953 3255.8599 Red. masses -- 1.0966 1.0888 1.0957 Frc consts -- 6.8189 6.7764 6.8435 IR Inten -- 4.1048 0.0267 0.7848 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 0.04 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 -0.05 -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 -0.06 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 -0.56 -0.21 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 -0.16 0.06 -0.51 -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 -0.02 -0.18 0.52 -0.00 0.00 -0.00 0.00 0.02 -0.05 46 1 0.08 -0.01 0.05 -0.00 0.00 -0.00 0.74 -0.06 0.47 47 1 0.70 -0.06 0.44 -0.00 0.00 -0.00 -0.07 0.01 -0.05 48 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 -0.02 -0.15 0.43 133 134 135 A A A Frequencies -- 3261.7215 3268.3985 3296.2657 Red. masses -- 1.0961 1.0946 1.0975 Frc consts -- 6.8705 6.8892 7.0256 IR Inten -- 2.5078 3.0815 0.9319 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 -0.06 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 0.04 -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 -0.36 -0.14 0.38 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 -0.65 -0.25 0.71 -0.00 -0.00 0.00 41 1 0.26 -0.09 0.79 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 -0.28 -0.34 0.69 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 0.07 -0.40 0.40 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 -- 3300.1865 3304.1047 3722.3348 Red. masses -- 1.1019 1.0959 1.0666 Frc consts -- 7.0707 7.0487 8.7071 IR Inten -- 3.7777 9.1688 310.3045 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 -0.02 -0.02 0.04 -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 0.05 -0.05 -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 -0.22 0.96 -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 0.19 0.23 -0.48 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 -0.57 0.58 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 -- 6236.85185******************** X 0.99932 0.03686 0.00233 Y -0.03369 0.88385 0.46656 Z 0.01514 -0.46632 0.88449 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01389 0.00297 0.00287 Rotational constants (GHZ): 0.28937 0.06183 0.05988 Zero-point vibrational energy 952434.3 (Joules/Mol) 227.63726 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.19 31.83 34.30 48.53 54.52 (Kelvin) 72.56 78.83 98.34 103.74 133.67 171.15 197.21 209.03 232.67 273.69 294.79 305.58 328.35 348.61 350.41 403.64 413.81 422.95 444.77 461.86 493.37 532.02 568.27 587.04 590.20 621.18 638.45 681.66 696.39 749.78 767.33 777.42 800.68 823.47 827.90 847.27 886.73 892.43 914.11 928.02 948.15 981.81 1002.04 1014.54 1041.56 1052.70 1075.06 1094.45 1123.67 1131.34 1133.90 1147.49 1224.17 1236.75 1242.84 1268.94 1274.09 1282.34 1336.87 1340.18 1351.34 1414.29 1421.87 1431.86 1432.99 1442.37 1461.19 1470.50 1493.19 1511.35 1531.60 1555.58 1572.31 1619.58 1637.32 1648.88 1659.13 1693.86 1709.04 1712.54 1733.24 1759.68 1785.74 1789.43 1799.93 1831.08 1849.62 1903.31 1919.53 1922.93 1933.99 1938.84 1951.94 1967.26 1982.57 2000.43 2022.59 2025.57 2047.23 2066.38 2105.06 2137.69 2153.35 2155.32 2163.55 2202.86 2212.02 2251.02 2293.74 2300.20 2315.81 2374.43 2423.06 2441.05 2461.80 3476.32 4449.70 4472.42 4491.52 4563.97 4597.20 4602.85 4653.76 4663.99 4674.21 4676.31 4684.46 4692.89 4702.50 4742.59 4748.23 4753.87 5355.61 Zero-point correction= 0.362763 (Hartree/Particle) Thermal correction to Energy= 0.388995 Thermal correction to Enthalpy= 0.389939 Thermal correction to Gibbs Free Energy= 0.302470 Sum of electronic and zero-point Energies= -1794.516361 Sum of electronic and thermal Energies= -1794.490129 Sum of electronic and thermal Enthalpies= -1794.489185 Sum of electronic and thermal Free Energies= -1794.576654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.098 100.478 184.095 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.949 Vibrational 242.321 94.516 103.032 Vibration 1 0.593 1.987 7.776 Vibration 2 0.593 1.985 6.434 Vibration 3 0.593 1.985 6.285 Vibration 4 0.594 1.983 5.597 Vibration 5 0.594 1.982 5.366 Vibration 6 0.595 1.977 4.800 Vibration 7 0.596 1.976 4.637 Vibration 8 0.598 1.969 4.200 Vibration 9 0.598 1.967 4.095 Vibration 10 0.602 1.954 3.598 Vibration 11 0.609 1.934 3.117 Vibration 12 0.614 1.916 2.844 Vibration 13 0.617 1.908 2.733 Vibration 14 0.622 1.889 2.530 Vibration 15 0.634 1.853 2.226 Vibration 16 0.640 1.833 2.089 Vibration 17 0.643 1.822 2.023 Vibration 18 0.651 1.798 1.893 Vibration 19 0.658 1.775 1.786 Vibration 20 0.659 1.773 1.777 Vibration 21 0.680 1.710 1.530 Vibration 22 0.685 1.697 1.488 Vibration 23 0.689 1.685 1.451 Vibration 24 0.698 1.656 1.367 Vibration 25 0.706 1.633 1.305 Vibration 26 0.722 1.590 1.199 Vibration 27 0.742 1.534 1.081 Vibration 28 0.762 1.481 0.981 Vibration 29 0.773 1.453 0.934 Vibration 30 0.774 1.448 0.926 Vibration 31 0.793 1.401 0.853 Vibration 32 0.803 1.375 0.815 Vibration 33 0.831 1.308 0.727 Vibration 34 0.840 1.286 0.699 Vibration 35 0.876 1.203 0.607 Vibration 36 0.888 1.176 0.580 Vibration 37 0.895 1.161 0.565 Vibration 38 0.912 1.125 0.531 Vibration 39 0.929 1.091 0.500 Vibration 40 0.932 1.084 0.494 Vibration 41 0.946 1.055 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 0.747527-139 -139.126373 -320.350313 Total V=0 0.540638D+28 27.732906 63.857377 Vib (Bot) 0.784821-155 -155.105229 -357.142989 Vib (Bot) 1 0.184102D+02 1.265060 2.912907 Vib (Bot) 2 0.936117D+01 0.971330 2.236571 Vib (Bot) 3 0.868706D+01 0.938873 2.161834 Vib (Bot) 4 0.613656D+01 0.787925 1.814264 Vib (Bot) 5 0.546126D+01 0.737293 1.697680 Vib (Bot) 6 0.409885D+01 0.612663 1.410708 Vib (Bot) 7 0.377132D+01 0.576493 1.327424 Vib (Bot) 8 0.301817D+01 0.479744 1.104651 Vib (Bot) 9 0.285967D+01 0.456315 1.050705 Vib (Bot) 10 0.221189D+01 0.344764 0.793848 Vib (Bot) 11 0.171837D+01 0.235116 0.541375 Vib (Bot) 12 0.148463D+01 0.171617 0.395163 Vib (Bot) 13 0.139757D+01 0.145375 0.334737 Vib (Bot) 14 0.124949D+01 0.096732 0.222734 Vib (Bot) 15 0.105206D+01 0.022042 0.050753 Vib (Bot) 16 0.971343D+00 -0.012627 -0.029076 Vib (Bot) 17 0.934244D+00 -0.029540 -0.068017 Vib (Bot) 18 0.863724D+00 -0.063625 -0.146502 Vib (Bot) 19 0.808416D+00 -0.092365 -0.212678 Vib (Bot) 20 0.803793D+00 -0.094856 -0.218414 Vib (Bot) 21 0.685117D+00 -0.164235 -0.378166 Vib (Bot) 22 0.665769D+00 -0.176677 -0.406813 Vib (Bot) 23 0.649116D+00 -0.187677 -0.432143 Vib (Bot) 24 0.612004D+00 -0.213245 -0.491016 Vib (Bot) 25 0.585248D+00 -0.232660 -0.535720 Vib (Bot) 26 0.540506D+00 -0.267200 -0.615250 Vib (Bot) 27 0.492425D+00 -0.307660 -0.708413 Vib (Bot) 28 0.452922D+00 -0.343976 -0.792034 Vib (Bot) 29 0.434259D+00 -0.362251 -0.834113 Vib (Bot) 30 0.431228D+00 -0.365293 -0.841118 Vib (Bot) 31 0.403026D+00 -0.394667 -0.908755 Vib (Bot) 32 0.388412D+00 -0.410707 -0.945689 Vib (Bot) 33 0.354887D+00 -0.449910 -1.035956 Vib (Bot) 34 0.344349D+00 -0.463001 -1.066100 Vib (Bot) 35 0.309421D+00 -0.509451 -1.173054 Vib (Bot) 36 0.298947D+00 -0.524406 -1.207489 Vib (Bot) 37 0.293124D+00 -0.532948 -1.227158 Vib (Bot) 38 0.280235D+00 -0.552477 -1.272125 Vib (Bot) 39 0.268282D+00 -0.571409 -1.315718 Vib (Bot) 40 0.266035D+00 -0.575061 -1.324128 Vib (Bot) 41 0.256460D+00 -0.590980 -1.360782 Vib (Bot) 42 0.238210D+00 -0.623040 -1.434602 Vib (Bot) 43 0.235701D+00 -0.627639 -1.445192 Vib (V=0) 0.567610D+12 11.754050 27.064701 Vib (V=0) 1 0.189170D+02 1.276853 2.940063 Vib (V=0) 2 0.987452D+01 0.994516 2.289957 Vib (V=0) 3 0.920143D+01 0.963855 2.219359 Vib (V=0) 4 0.665690D+01 0.823272 1.895653 Vib (V=0) 5 0.598410D+01 0.776999 1.789107 Vib (V=0) 6 0.462924D+01 0.665510 1.532392 Vib (V=0) 7 0.430432D+01 0.633904 1.459619 Vib (V=0) 8 0.355931D+01 0.551365 1.269566 Vib (V=0) 9 0.340305D+01 0.531868 1.224672 Vib (V=0) 10 0.276770D+01 0.442119 1.018017 Vib (V=0) 11 0.228963D+01 0.359766 0.828392 Vib (V=0) 12 0.206656D+01 0.315248 0.725886 Vib (V=0) 13 0.198432D+01 0.297612 0.685277 Vib (V=0) 14 0.184582D+01 0.266188 0.612922 Vib (V=0) 15 0.166483D+01 0.221371 0.509725 Vib (V=0) 16 0.159248D+01 0.202073 0.465291 Vib (V=0) 17 0.155963D+01 0.193021 0.444448 Vib (V=0) 18 0.149801D+01 0.175514 0.404136 Vib (V=0) 19 0.145055D+01 0.161531 0.371940 Vib (V=0) 20 0.144662D+01 0.160353 0.369227 Vib (V=0) 21 0.134817D+01 0.129743 0.298745 Vib (V=0) 22 0.133262D+01 0.124705 0.287143 Vib (V=0) 23 0.131936D+01 0.120364 0.277147 Vib (V=0) 24 0.129028D+01 0.110685 0.254863 Vib (V=0) 25 0.126975D+01 0.103718 0.238820 Vib (V=0) 26 0.123631D+01 0.092126 0.212128 Vib (V=0) 27 0.120177D+01 0.079822 0.183796 Vib (V=0) 28 0.117464D+01 0.069905 0.160961 Vib (V=0) 29 0.116225D+01 0.065301 0.150362 Vib (V=0) 30 0.116027D+01 0.064559 0.148653 Vib (V=0) 31 0.114221D+01 0.057745 0.132962 Vib (V=0) 32 0.113314D+01 0.054283 0.124991 Vib (V=0) 33 0.111314D+01 0.046551 0.107188 Vib (V=0) 34 0.110710D+01 0.044189 0.101748 Vib (V=0) 35 0.108800D+01 0.036628 0.084339 Vib (V=0) 36 0.108255D+01 0.034450 0.079323 Vib (V=0) 37 0.107959D+01 0.033258 0.076579 Vib (V=0) 38 0.107318D+01 0.030671 0.070623 Vib (V=0) 39 0.106743D+01 0.028339 0.065252 Vib (V=0) 40 0.106637D+01 0.027908 0.064260 Vib (V=0) 41 0.106194D+01 0.026098 0.060093 Vib (V=0) 42 0.105384D+01 0.022777 0.052445 Vib (V=0) 43 0.105277D+01 0.022334 0.051425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.265163D+08 7.423513 17.093270 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003168 -0.000001818 2 9 0.000000313 -0.000002425 -0.000000454 3 9 -0.000000108 0.000001253 -0.000000127 4 8 -0.000000195 0.000001376 0.000000581 5 7 -0.000000045 -0.000001185 0.000002912 6 7 0.000000110 -0.000000223 -0.000001339 7 7 -0.000000236 0.000000293 0.000003685 8 7 -0.000000090 -0.000001256 0.000004883 9 7 -0.000000296 0.000002748 -0.000000112 10 6 0.000000036 0.000000011 0.000000098 11 6 0.000000150 -0.000000464 -0.000001650 12 6 0.000000079 -0.000001417 0.000001312 13 6 0.000000006 0.000000362 0.000000032 14 6 0.000000062 0.000001045 -0.000002813 15 6 0.000000313 -0.000001025 -0.000001675 16 6 0.000000068 -0.000000889 -0.000000260 17 6 -0.000000288 0.000001918 0.000000214 18 6 0.000000158 -0.000001124 -0.000001473 19 6 0.000000033 -0.000000623 -0.000000391 20 6 -0.000000270 0.000002237 0.000000262 21 6 -0.000000076 -0.000001954 0.000003517 22 6 0.000000419 -0.000002736 -0.000001635 23 6 -0.000000068 0.000000961 -0.000000058 24 6 0.000000115 -0.000000297 -0.000001118 25 6 -0.000000385 0.000000103 0.000004902 26 6 0.000000202 -0.000001128 -0.000001391 27 6 -0.000000134 0.000001314 -0.000000586 28 6 0.000000123 -0.000000318 -0.000001184 29 6 -0.000000181 0.000002102 -0.000000310 30 6 -0.000000072 0.000001279 -0.000000604 31 6 -0.000000278 0.000002076 -0.000000300 32 1 0.000000276 -0.000001430 -0.000002079 33 1 0.000000070 -0.000001407 0.000001551 34 1 0.000000228 -0.000002585 0.000000863 35 1 -0.000000073 0.000002002 -0.000002394 36 1 0.000000010 0.000001488 -0.000002866 37 1 0.000000180 0.000000675 -0.000004047 38 1 -0.000000286 0.000001555 0.000001770 39 1 -0.000000352 0.000002891 0.000000524 40 1 0.000000231 -0.000001614 -0.000000567 41 1 -0.000000407 0.000003455 0.000000436 42 1 0.000000166 -0.000003137 0.000003040 43 1 0.000000536 -0.000003715 -0.000001701 44 1 -0.000000479 0.000001023 0.000005866 45 1 0.000000377 -0.000002366 -0.000001852 46 1 -0.000000189 0.000001932 -0.000000380 47 1 0.000000196 -0.000000968 -0.000001352 48 1 -0.000000387 0.000003353 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000001604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000075 RMS 0.000000017 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 --- 0.00168 0.00183 0.00282 0.00334 0.00487 Eigenvalues --- 0.00611 0.00866 0.01069 0.01392 0.01499 Eigenvalues --- 0.01531 0.01625 0.01710 0.01793 0.01812 Eigenvalues --- 0.01899 0.01929 0.02252 0.02265 0.02301 Eigenvalues --- 0.02406 0.02418 0.02486 0.02512 0.02526 Eigenvalues --- 0.02686 0.02804 0.02885 0.02890 0.03486 Eigenvalues --- 0.03784 0.03874 0.03886 0.04287 0.04397 Eigenvalues --- 0.04555 0.04614 0.04766 0.04898 0.05261 Eigenvalues --- 0.05537 0.05923 0.06323 0.06629 0.07491 Eigenvalues --- 0.07873 0.07923 0.08148 0.08370 0.09560 Eigenvalues --- 0.09796 0.10623 0.11175 0.11194 0.11537 Eigenvalues --- 0.11842 0.11946 0.12001 0.12346 0.12472 Eigenvalues --- 0.12656 0.13992 0.14821 0.15257 0.15606 Eigenvalues --- 0.16643 0.17529 0.17588 0.17691 0.18306 Eigenvalues --- 0.18441 0.18779 0.18907 0.19216 0.19401 Eigenvalues --- 0.19734 0.19996 0.20712 0.21668 0.21883 Eigenvalues --- 0.22657 0.23605 0.23704 0.24041 0.25798 Eigenvalues --- 0.25897 0.27514 0.27907 0.28738 0.30139 Eigenvalues --- 0.30384 0.30737 0.30799 0.31869 0.33463 Eigenvalues --- 0.34355 0.34971 0.34988 0.35211 0.35348 Eigenvalues --- 0.35440 0.35881 0.36636 0.36869 0.36984 Eigenvalues --- 0.37219 0.37424 0.37480 0.37592 0.37885 Eigenvalues --- 0.37968 0.38182 0.38456 0.38661 0.38994 Eigenvalues --- 0.41476 0.41857 0.43155 0.43463 0.43774 Eigenvalues --- 0.44502 0.44986 0.46049 0.46423 0.48260 Eigenvalues --- 0.48851 0.48882 0.49741 0.50224 0.50480 Eigenvalues --- 0.50785 0.52569 0.53424 0.55041 0.55165 Eigenvalues --- 0.60040 0.63480 1.32088 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29817 0.00000 0.00000 0.00000 0.00000 3.29817 R2 3.24244 0.00000 0.00000 0.00000 0.00000 3.24244 R3 2.55492 0.00000 0.00000 0.00000 0.00000 2.55492 R4 2.53182 -0.00000 0.00000 -0.00000 -0.00000 2.53182 R5 2.65837 -0.00000 0.00000 -0.00000 -0.00000 2.65837 R6 1.83933 0.00000 0.00000 0.00000 0.00000 1.83933 R7 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R8 2.74105 0.00000 0.00000 0.00000 0.00000 2.74105 R9 2.53580 0.00000 0.00000 0.00000 0.00000 2.53580 R10 2.44854 -0.00000 0.00000 -0.00000 -0.00000 2.44854 R11 2.60868 -0.00000 0.00000 -0.00000 -0.00000 2.60868 R12 2.49837 0.00000 0.00000 0.00000 0.00000 2.49837 R13 2.49851 -0.00000 0.00000 -0.00000 -0.00000 2.49851 R14 2.56121 -0.00000 0.00000 -0.00000 -0.00000 2.56121 R15 2.18810 0.00000 0.00000 0.00000 0.00000 2.18810 R16 2.93991 -0.00000 0.00000 0.00000 0.00000 2.93991 R17 2.92474 0.00000 0.00000 0.00000 0.00000 2.92474 R18 2.89468 0.00000 0.00000 0.00000 0.00000 2.89468 R19 2.89267 -0.00000 0.00000 -0.00000 -0.00000 2.89267 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R25 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R26 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R27 2.06430 0.00000 0.00000 -0.00000 -0.00000 2.06430 R28 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R29 2.61502 0.00000 0.00000 0.00000 0.00000 2.61502 R30 2.63049 -0.00000 0.00000 -0.00000 -0.00000 2.63049 R31 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 R32 2.58566 0.00000 0.00000 0.00000 0.00000 2.58566 R33 2.78744 -0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62057 -0.00000 0.00000 -0.00000 -0.00000 2.62057 R35 2.04590 -0.00000 0.00000 -0.00000 -0.00000 2.04590 R36 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R37 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04063 0.00000 0.00000 0.00000 0.00000 2.04063 R40 2.64771 -0.00000 0.00000 0.00000 0.00000 2.64771 R41 2.64687 -0.00000 0.00000 -0.00000 -0.00000 2.64687 R42 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R43 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R45 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R46 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 R47 2.64570 -0.00000 0.00000 -0.00000 -0.00000 2.64570 R48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R49 2.64381 -0.00000 0.00000 -0.00000 -0.00000 2.64381 R50 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R51 2.71773 -0.00000 0.00000 -0.00000 -0.00000 2.71773 A1 1.56053 -0.00000 0.00000 -0.00000 -0.00000 1.56053 A2 1.87642 -0.00000 0.00000 0.00000 0.00000 1.87642 A3 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A4 1.91293 -0.00000 0.00000 -0.00000 -0.00000 1.91293 A5 2.26421 0.00000 0.00000 0.00000 0.00000 2.26421 A6 1.95084 -0.00000 0.00000 0.00000 0.00000 1.95084 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79165 0.00000 0.00000 0.00000 0.00000 1.79165 A9 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92971 -0.00000 0.00000 0.00000 0.00000 1.92971 A12 1.92128 -0.00000 0.00000 0.00000 0.00000 1.92128 A13 1.91035 0.00000 0.00000 0.00000 0.00000 1.91035 A14 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A15 1.94019 0.00000 0.00000 -0.00000 -0.00000 1.94019 A16 1.94826 -0.00000 0.00000 -0.00000 -0.00000 1.94826 A17 1.85781 -0.00000 0.00000 0.00000 0.00000 1.85781 A18 1.92045 0.00000 0.00000 0.00000 0.00000 1.92045 A19 1.91260 -0.00000 0.00000 0.00000 0.00000 1.91260 A20 1.88243 0.00000 0.00000 0.00000 0.00000 1.88243 A21 1.92791 0.00000 0.00000 -0.00000 -0.00000 1.92791 A22 1.89964 -0.00000 0.00000 -0.00000 -0.00000 1.89964 A23 1.87799 -0.00000 0.00000 -0.00000 -0.00000 1.87799 A24 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A25 1.95315 -0.00000 0.00000 -0.00000 -0.00000 1.95315 A26 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A27 2.13291 0.00000 0.00000 0.00000 0.00000 2.13291 A28 2.11496 -0.00000 0.00000 0.00000 0.00000 2.11496 A29 2.03531 -0.00000 0.00000 -0.00000 -0.00000 2.03531 A30 1.91626 -0.00000 0.00000 0.00000 0.00000 1.91626 A31 1.92915 -0.00000 0.00000 -0.00000 -0.00000 1.92915 A32 1.91902 0.00000 0.00000 0.00000 0.00000 1.91902 A33 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A34 1.89937 -0.00000 0.00000 -0.00000 -0.00000 1.89937 A35 1.89604 0.00000 0.00000 0.00000 0.00000 1.89604 A36 1.98870 0.00000 0.00000 0.00000 0.00000 1.98870 A37 2.11421 -0.00000 0.00000 0.00000 0.00000 2.11421 A38 2.18028 -0.00000 0.00000 -0.00000 -0.00000 2.18028 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 A41 2.16008 -0.00000 0.00000 -0.00000 -0.00000 2.16008 A42 2.12731 -0.00000 0.00000 -0.00000 -0.00000 2.12731 A43 2.06221 -0.00000 0.00000 -0.00000 -0.00000 2.06221 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 2.00327 0.00000 0.00000 -0.00000 -0.00000 2.00327 A46 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A47 2.20436 -0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.04240 -0.00000 0.00000 -0.00000 -0.00000 2.04240 A49 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A50 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A53 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A54 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A55 2.13940 -0.00000 0.00000 -0.00000 -0.00000 2.13940 A56 2.21814 0.00000 0.00000 0.00000 0.00000 2.21814 A57 1.92141 0.00000 0.00000 0.00000 0.00000 1.92141 A58 2.11028 0.00000 0.00000 -0.00000 -0.00000 2.11028 A59 2.25145 -0.00000 0.00000 0.00000 0.00000 2.25145 A60 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A61 2.08237 -0.00000 0.00000 -0.00000 -0.00000 2.08237 A62 2.13394 0.00000 0.00000 0.00000 0.00000 2.13394 A63 2.11859 0.00000 0.00000 0.00000 0.00000 2.11859 A64 2.08452 -0.00000 0.00000 -0.00000 -0.00000 2.08452 A65 2.08008 0.00000 0.00000 -0.00000 -0.00000 2.08008 A66 2.00154 -0.00000 0.00000 0.00000 0.00000 2.00154 A67 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A68 2.15700 0.00000 0.00000 0.00000 0.00000 2.15700 A69 2.10623 -0.00000 0.00000 0.00000 0.00000 2.10623 A70 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09945 A71 2.07742 0.00000 0.00000 -0.00000 -0.00000 2.07742 A72 2.10516 -0.00000 0.00000 0.00000 0.00000 2.10516 A73 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 A74 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A75 2.08715 -0.00000 0.00000 0.00000 0.00000 2.08715 A76 2.10322 -0.00000 0.00000 -0.00000 -0.00000 2.10322 A77 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A78 2.08796 0.00000 0.00000 0.00000 0.00000 2.08796 A79 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A80 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A81 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A82 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A83 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A84 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A85 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D2 -3.13651 0.00000 0.00000 0.00000 0.00000 -3.13651 D3 -0.00635 -0.00000 0.00000 -0.00000 -0.00000 -0.00635 D4 3.12620 -0.00000 0.00000 0.00000 0.00000 3.12620 D5 -2.89364 0.00000 0.00000 0.00000 0.00000 -2.89364 D6 -0.81476 0.00000 0.00000 0.00000 0.00000 -0.81476 D7 1.30803 -0.00000 0.00000 0.00000 0.00000 1.30803 D8 3.02886 -0.00000 0.00000 -0.00000 -0.00000 3.02886 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.02081 -0.00000 0.00000 -0.00000 -0.00000 -1.02081 D11 1.05555 0.00000 0.00000 -0.00000 -0.00000 1.05555 D12 3.12570 -0.00000 0.00000 -0.00000 -0.00000 3.12570 D13 1.96474 -0.00000 0.00000 -0.00000 -0.00000 1.96474 D14 -2.24208 0.00000 0.00000 -0.00000 -0.00000 -2.24208 D15 -0.17193 -0.00000 0.00000 -0.00000 -0.00000 -0.17193 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D18 -3.01886 -0.00000 0.00000 0.00000 0.00000 -3.01886 D19 0.12921 -0.00000 0.00000 0.00000 0.00000 0.12921 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D22 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D23 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D24 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D25 3.13192 -0.00000 0.00000 -0.00000 -0.00000 3.13192 D26 0.01634 0.00000 0.00000 0.00000 0.00000 0.01634 D27 -3.13209 0.00000 0.00000 0.00000 0.00000 -3.13209 D28 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D29 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D30 -0.92123 -0.00000 0.00000 -0.00000 -0.00000 -0.92123 D31 1.23034 0.00000 0.00000 -0.00000 -0.00000 1.23033 D32 -3.00302 -0.00000 0.00000 -0.00000 -0.00000 -3.00302 D33 -2.98725 -0.00000 0.00000 -0.00000 -0.00000 -2.98725 D34 -0.83569 -0.00000 0.00000 -0.00000 -0.00000 -0.83569 D35 1.21415 -0.00000 0.00000 -0.00000 -0.00000 1.21415 D36 1.17269 0.00000 0.00000 -0.00000 -0.00000 1.17269 D37 -2.95893 0.00000 0.00000 -0.00000 -0.00000 -2.95893 D38 -0.90910 0.00000 0.00000 -0.00000 -0.00000 -0.90910 D39 1.29166 0.00000 0.00000 -0.00000 -0.00000 1.29166 D40 -0.78881 0.00000 0.00000 -0.00000 -0.00000 -0.78881 D41 -2.89954 0.00000 0.00000 -0.00000 -0.00000 -2.89954 D42 -2.94396 -0.00000 0.00000 -0.00000 -0.00000 -2.94397 D43 1.25876 -0.00000 0.00000 -0.00000 -0.00000 1.25876 D44 -0.85198 -0.00000 0.00000 -0.00000 -0.00000 -0.85198 D45 -0.83172 0.00000 0.00000 -0.00000 -0.00000 -0.83172 D46 -2.91218 0.00000 0.00000 -0.00000 -0.00000 -2.91218 D47 1.26027 0.00000 0.00000 -0.00000 -0.00000 1.26027 D48 -3.03995 -0.00000 0.00000 -0.00000 -0.00000 -3.03995 D49 0.10377 -0.00000 0.00000 -0.00000 -0.00000 0.10376 D50 1.18535 -0.00000 0.00000 -0.00000 -0.00000 1.18535 D51 -1.95413 -0.00000 0.00000 -0.00000 -0.00000 -1.95413 D52 -0.93339 0.00000 0.00000 -0.00000 -0.00000 -0.93339 D53 2.21033 0.00000 0.00000 -0.00000 -0.00000 2.21033 D54 1.10778 -0.00000 0.00000 -0.00000 -0.00000 1.10778 D55 -0.99300 -0.00000 0.00000 -0.00000 -0.00000 -0.99300 D56 -3.08620 -0.00000 0.00000 -0.00000 -0.00000 -3.08620 D57 -1.05964 0.00000 0.00000 -0.00000 -0.00000 -1.05964 D58 3.12277 0.00000 0.00000 -0.00000 -0.00000 3.12277 D59 1.02957 0.00000 0.00000 -0.00000 -0.00000 1.02957 D60 -3.12668 -0.00000 0.00000 -0.00000 -0.00000 -3.12668 D61 1.05573 -0.00000 0.00000 -0.00000 -0.00000 1.05573 D62 -1.03747 -0.00000 0.00000 -0.00000 -0.00000 -1.03747 D63 1.86219 -0.00000 0.00000 -0.00001 -0.00001 1.86218 D64 -1.28075 -0.00000 0.00000 -0.00001 -0.00001 -1.28076 D65 -2.25825 -0.00000 0.00000 -0.00001 -0.00001 -2.25826 D66 0.88199 -0.00000 0.00000 -0.00001 -0.00001 0.88198 D67 -0.17274 -0.00000 0.00000 -0.00001 -0.00001 -0.17275 D68 2.96750 -0.00000 0.00000 -0.00001 -0.00001 2.96749 D69 0.00807 -0.00000 0.00000 -0.00000 -0.00000 0.00807 D70 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D71 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D72 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D73 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D74 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D75 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D76 -3.13248 -0.00000 0.00000 -0.00000 -0.00000 -3.13248 D77 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D78 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D79 0.00304 -0.00000 0.00000 -0.00000 -0.00000 0.00304 D80 -3.13674 -0.00000 0.00000 -0.00000 -0.00000 -3.13674 D81 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D82 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D83 3.13395 -0.00000 0.00000 -0.00000 -0.00000 3.13395 D84 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D85 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D86 -3.12611 0.00000 0.00000 -0.00000 -0.00000 -3.12611 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 0.00706 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D89 -2.95472 -0.00000 0.00000 -0.00001 -0.00001 -2.95473 D90 0.18703 -0.00000 0.00000 -0.00001 -0.00001 0.18702 D91 0.19561 -0.00000 0.00000 -0.00001 -0.00001 0.19560 D92 -2.94583 -0.00000 0.00000 -0.00001 -0.00001 -2.94584 D93 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D94 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D95 -0.00257 0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D97 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D100 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D101 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D102 0.02210 -0.00000 0.00000 -0.00000 -0.00000 0.02210 D103 0.00836 0.00000 0.00000 -0.00000 -0.00000 0.00836 D104 -3.11965 0.00000 0.00000 -0.00000 -0.00000 -3.11965 D105 3.13474 0.00000 0.00000 0.00000 0.00000 3.13474 D106 -0.00422 -0.00000 0.00000 0.00000 0.00000 -0.00422 D107 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D108 3.13752 -0.00000 0.00000 0.00000 0.00000 3.13752 D109 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D110 -3.13930 -0.00000 0.00000 -0.00000 -0.00000 -3.13930 D111 3.12372 -0.00000 0.00000 0.00000 0.00000 3.12372 D112 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01112 D113 0.00118 -0.00000 0.00000 -0.00000 -0.00000 0.00118 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D117 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D118 -3.13953 0.00000 0.00000 -0.00000 -0.00000 -3.13953 D119 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D120 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D121 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D122 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D123 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D124 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00201 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.165149D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7453 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7158 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3398 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3489 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4505 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3419 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2957 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3805 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3222 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3553 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5557 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5477 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0952 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3934 -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) 1.092 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3683 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3867 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0826 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3854 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0832 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4011 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4007 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.399 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4382 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4119 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.5111 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1755 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.603 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.7295 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7748 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7212 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6541 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2307 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5645 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0813 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4548 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.51 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1649 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6269 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4445 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0335 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5839 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8554 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4611 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8412 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.601 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.454 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9074 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5317 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.207 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1784 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6145 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.7937 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5323 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9518 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0664 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8258 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6351 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9439 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1352 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9209 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8638 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3713 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7632 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8858 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1561 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9561 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7789 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9191 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3003 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0207 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1805 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7987 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4495 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7563 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.7942 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.33 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5787 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0902 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0888 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9103 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9984 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.423 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.311 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.266 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.386 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4343 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1797 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.68 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.732 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5872 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6784 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2898 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0274 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6166 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9505 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4328 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5851 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.5057 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9081 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6314 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5129 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8556 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3073 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8047 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8877 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9813 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9937 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3607 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.7088 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3636 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1179 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.7934 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.6825 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.9448 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5407 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8298 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4881 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.4787 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.0895 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.5712 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.462 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8511 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.167 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2038 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9677 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4032 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2468 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8257 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0461 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6017 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2488 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4457 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9361 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4556 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4209 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.891 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7828 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4929 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.0603 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1571 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.8814 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.5654 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.19 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5344 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0875 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 74.0064 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.1953 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.1314 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.6768 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1215 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8146 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.654 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8557 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.2082 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1763 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.9452 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.9153 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -111.9632 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.4792 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.6423 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.4711 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.8946 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.826 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.7127 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.9216 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9902 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.1454 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4889 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4425 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6953 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.3821 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3888 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5337 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.8977 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.0248 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4625 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9742 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6538 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1421 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8908 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4069 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0058 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4782 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6927 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2034 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1743 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7219 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0873 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9004 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5622 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4256 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3145 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1131 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8318 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4043 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.2935 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.7154 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.2072 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.7839 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.957 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0715 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1475 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8239 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9177 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0535 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0942 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9346 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5121 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2663 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4791 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7425 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6074 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2418 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3839 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7668 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2555 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8686 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9758 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6373 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0676 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9146 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0058 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0676 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8818 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5479 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2663 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.161 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9751 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9295 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1154 -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 0.289826D+01 0.736664D+01 0.245725D+02 x -0.182293D+01 -0.463342D+01 -0.154554D+02 y -0.117634D+01 -0.298995D+01 -0.997341D+01 z 0.192174D+01 0.488458D+01 0.162932D+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 0.340032D+03 0.503876D+02 0.560638D+02 aniso 0.246708D+03 0.365584D+02 0.406767D+02 xx 0.462531D+03 0.685400D+02 0.762611D+02 yx 0.305663D+02 0.452946D+01 0.503970D+01 yy 0.212540D+03 0.314952D+02 0.350431D+02 zx -0.311078D+02 -0.460970D+01 -0.512899D+01 zy -0.523808D+02 -0.776203D+01 -0.863643D+01 zz 0.345026D+03 0.511276D+02 0.568871D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.64082998 -0.86779611 3.57368995 9 -2.77804988 0.81353518 7.10956417 9 -11.47234507 -0.79649041 7.15122986 8 -2.67752801 -0.20434471 -0.83678876 7 -2.81550069 4.64667216 2.04949732 7 2.84349101 -2.04241431 -0.76428175 7 -4.05077739 4.98863067 -0.15389869 7 -5.59778614 7.59892408 2.83583491 7 10.23431908 -2.49395109 -13.10050445 6 -2.25953951 0.03262839 1.77779678 6 -0.46337337 -2.15424520 2.57429978 6 -0.99309253 2.61538964 2.30650584 6 -4.75334338 -0.19042877 3.23051183 6 -1.48451385 -4.71550394 1.69978908 6 2.17496329 -1.76272165 1.57456223 6 -4.90288535 0.20019264 5.83030275 6 -7.00152446 -0.80532954 1.99704695 6 5.38098715 -1.54656814 -1.11137187 6 -7.12132484 0.01561009 7.20244632 6 -9.28221799 -1.01948618 3.29012376 6 -3.77808491 6.19337217 3.81342071 6 6.65668438 -0.87175286 1.03405846 6 -9.29455712 -0.60205030 5.87469403 6 6.45785591 -1.75940723 -3.67357620 6 -5.69660241 6.78153422 0.41056825 6 9.07334685 -1.69302263 -4.07997442 6 4.83619346 -2.03345849 -5.74746311 6 10.05438779 -1.87634503 -6.50106694 6 5.79794032 -2.22225690 -8.17800438 6 8.41287287 -2.14061573 -8.55906136 6 9.42155564 -2.33649087 -11.07506501 1 -0.37125671 -2.11330767 4.64141902 1 0.51818988 2.89685459 0.92758695 1 -0.21480522 2.71415162 4.21094774 1 -1.55199094 -4.77377450 -0.35890114 1 -3.38322903 -5.03097421 2.44591620 1 -0.25299968 -6.23022811 2.36884677 1 -3.42871991 1.36929889 -1.42202928 1 -6.93644899 -1.13524124 -0.02298033 1 -7.14833507 0.34402019 9.22163807 1 -11.02449770 -1.49995274 2.32912577 1 -3.09317230 6.22840508 5.73800915 1 8.62275779 -0.37207874 1.25551264 1 -6.99721128 7.52133684 -0.97857603 1 10.36172026 -1.52066326 -2.49524965 1 2.81490629 -2.09119394 -5.42438553 1 12.07923392 -1.82841379 -6.80908013 1 4.53951485 -2.42944511 -9.78153228 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.289826D+01 0.736664D+01 0.245725D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.289826D+01 0.736664D+01 0.245725D+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 0.340032D+03 0.503876D+02 0.560638D+02 aniso 0.246708D+03 0.365584D+02 0.406767D+02 xx 0.383294D+03 0.567984D+02 0.631967D+02 yx -0.675437D+01 -0.100089D+01 -0.111365D+01 yy 0.197369D+03 0.292471D+02 0.325418D+02 zx -0.557947D+02 -0.826792D+01 -0.919930D+01 zy 0.328200D+02 0.486343D+01 0.541129D+01 zz 0.439434D+03 0.651174D+02 0.724528D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\14-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7526676285,-1.558265 7561,2.6121938025\F,-3.5527978388,-0.9134763494,1.7446930994\F,-6.9422 72351,-0.9837802089,-1.480281657\O,-0.7847268654,0.2997992328,-1.22868 4564\N,-2.1950858298,2.003854722,0.780037751\N,1.5670612159,-1.0405641 863,0.2395793339\N,-1.9876735729,2.7404757296,-0.3307900708\N,-3.81871 03322,3.4684834584,0.763984615\N,8.6904072217,0.793387445,-1.725984071 8\C,-1.5056358272,-0.1827379268,-0.121259803\C,-0.8687123233,-1.542326 6662,0.2863506416\C,-1.3806534227,0.8321869119,1.040502857\C,-2.976780 9848,-0.3985256064,-0.4894726313\C,-0.7814139063,-2.4926547099,-0.9104 811487\C,0.4962698946,-1.3552524173,0.8977934506\C,-3.9341303644,-0.75 85312808,0.456866015\C,-3.4229747669,-0.2441402647,-1.8026194245\C,2.6 656746739,-0.9357380542,1.0688658287\C,-5.270529751,-0.9610385374,0.16 02976207\C,-4.7557623332,-0.4387083052,-2.1540031923\C,-3.2960333618,2 .4405921427,1.4107796643\C,2.4112643343,-1.1784362379,2.3911917199\C,- 5.6548902583,-0.793805854,-1.1615796116\C,3.9700612839,-0.5743728718,0 .4825493769\C,-2.9849450628,3.6077130686,-0.2954417682\C,5.1547551175, -0.6678937889,1.2247453638\C,4.0285781189,-0.1278700718,-0.8437472999\ C,6.3711295685,-0.3149802608,0.662386664\C,5.2407610246,0.2260293971,- 1.4170193194\C,6.415555846,0.1343847364,-0.6628406359\C,7.6756878732,0 .4994533753,-1.2519975653\H,-1.5229030578,-1.9742696537,1.0511133698\H ,-0.3350635652,1.1397814909,1.1201336751\H,-1.7086650034,0.4070144368, 1.988988647\H,-0.1186836258,-2.0727872752,-1.6678081167\H,-1.769875116 3,-2.6490788147,-1.3484017955\H,-0.3843934694,-3.4585503954,-0.5911614 579\H,-1.0207180068,1.2367662805,-1.3460702458\H,-2.6975893591,0.02714 84186,-2.5606051478\H,-5.9801634606,-1.2359557166,0.9303372224\H,-5.09 95347073,-0.3198453821,-3.1742897883\H,-3.6632315418,1.9882940055,2.32 15680369\H,3.0898802281,-1.1474807309,3.2305998571\H,-3.1072119974,4.3 644311703,-1.0568608999\H,5.1328957727,-1.0307433174,2.2466322424\H,3. 110555,-0.0605972237,-1.4155475538\H,7.2863704024,-0.3904519896,1.2385 51505\H,5.283785859,0.5738798319,-2.4430165907\\Version=ES64L-G16RevA. 03\HF=-1794.8791243\RMSD=9.256e-10\RMSF=1.604e-06\ZeroPoint=0.3627631\ Thermal=0.3889952\Dipole=-1.822927,-1.1763377,1.9217401\DipoleDeriv=-0 .3444818,-0.1460449,0.2612403,-0.0901125,0.0895151,0.1229307,-0.090198 9,0.0569636,-0.3511855,-0.4644816,-0.0282357,-0.256005,0.0213202,-0.22 86897,0.1332907,-0.3354714,0.096982,-1.2171486,-1.5592247,-0.2270457,- 0.3395885,-0.2104265,-0.2019547,-0.0368634,-0.3170435,-0.0391194,-0.31 62757,-0.9031528,-0.1229565,0.0806104,-0.041792,-0.8141481,0.1311485,0 .0802545,0.0814389,-0.8323799,-0.4003194,0.3230901,-0.0902901,0.368358 3,-0.5929975,-0.0040649,-0.242427,0.1465087,-0.1459016,-0.9442102,-0.1 870795,0.3624681,-0.1934947,-0.3484985,0.1513647,0.1888055,0.1051672,- 0.7627143,-0.5310328,0.16473,0.1788695,-0.002912,-0.3250694,-0.0388443 ,0.3617832,-0.3141707,-0.3844864,-0.5540294,0.2082918,0.0802591,0.2070 829,-0.7347418,0.1150714,-0.0252859,0.2490093,-0.5815141,-0.7836014,-0 .1090933,0.1928201,-0.1165563,-0.4265912,0.0460043,0.1962132,0.0432323 ,-0.4577901,0.7992559,0.1511982,-0.0564478,-0.0032894,0.5946416,-0.096 2031,-0.1202271,-0.0459917,0.5579993,0.1394789,0.0205853,0.0132964,-0. 0306722,0.0783712,0.0375036,-0.0770038,-0.0993919,-0.0197413,0.3406608 ,-0.2877743,0.0130621,-0.250626,0.5056695,-0.060171,0.1414894,-0.05326 11,0.0959316,-0.1456438,-0.0435446,0.1806747,0.1110828,-0.2006796,0.11 11195,-0.0973709,0.0150487,-0.3948576,-0.0973156,0.0198155,-0.0677461, 0.112386,0.0463057,-0.0069017,-0.0025644,0.0505071,0.0630795,0.4471869 ,0.0264251,0.0818953,0.1047281,-0.0232615,-0.1526869,0.3108898,-0.1976 446,1.0780304,0.5858733,0.0673781,0.1638899,0.0287735,0.2171054,-0.172 1293,0.3228895,-0.1237458,1.2678662,0.1095624,0.0393884,0.0229527,0.03 90208,-0.1190581,-0.0378513,0.1224222,-0.0194982,0.1537468,0.3888749,0 .0890201,-0.1227109,0.0666838,0.1017013,-0.0198855,0.1523381,0.1002212 ,-0.1172434,-0.3253881,-0.0022503,-0.1183512,-0.0003859,-0.2095793,-0. 0174179,-0.1713999,-0.0262473,-0.238909,-0.4026607,-0.0481065,-0.04449 36,-0.0883506,-0.1930795,-0.0452136,0.1950459,0.0063399,-0.0197607,0.4 9903,-0.4769715,-0.0476847,-0.2882071,0.4948767,-0.0716603,-0.0637304, 0.0091915,0.2352119,0.0717932,0.1712741,-0.3611964,0.1259772,-0.219282 9,-0.1141637,-0.1843788,-0.0736994,-0.0164086,1.7073431,0.2445339,0.35 31062,0.2435241,0.2518721,0.0157994,0.2415527,-0.003089,0.4826462,0.69 12443,0.142535,-0.2820004,0.1403025,0.1124799,-0.0747841,-0.3377732,-0 .0850561,0.2339065,0.2554086,-0.0239114,-0.1911916,-0.0482711,0.277325 3,-0.1759256,-0.1423324,-0.2448501,0.4500883,-0.5565223,-0.0539846,0.0 402993,-0.0504658,-0.127216,-0.0731826,0.0032203,-0.0841768,0.0674997, -0.1878841,-0.0868698,0.2763343,-0.1015495,-0.1810013,0.0969423,0.3490 891,0.0903494,-0.3139066,0.1976517,0.0096225,0.076495,0.0795204,-0.074 2644,-0.0316223,-0.1498185,-0.0612332,0.034235,0.198265,0.1060678,-0.2 201849,0.0341683,-0.0600145,-0.1061498,0.043039,-0.0587181,0.1087464,- 0.3682058,-0.1165074,0.2319845,-0.1139627,0.00014,0.0319163,0.1909619, 0.0241652,0.0178998,0.8244509,0.1920541,-0.3547227,0.2039855,0.246645, -0.0624022,-0.3642974,-0.0577832,0.2438456,0.0198289,-0.0280622,0.0372 821,-0.04994,0.0445714,-0.0246859,0.0527273,0.0384386,-0.0631625,-0.08 31134,0.0325693,-0.0428488,-0.096357,-0.003123,-0.034814,-0.016384,-0. 0030947,0.0682588,0.1207325,0.0304309,0.0788347,0.0462292,0.0376194,0. 0342921,0.0122967,0.0401631,0.016056,0.046915,-0.026797,0.0772474,-0.0 54037,0.0665993,0.044588,0.0638862,0.0033585,0.0112124,-0.0958144,-0.0 478796,-0.082551,-0.0895655,0.087246,-0.0391125,-0.136388,-0.0433098,- 0.0119968,0.0450916,0.0938543,-0.0138278,0.096427,-0.1231676,0.0183996 ,-0.0018641,0.0368797,0.0419777,0.4447767,-0.01001,-0.0523041,-0.04092 89,0.5511992,0.0412909,-0.0718447,0.0939187,0.3927151,0.1116464,-0.015 2947,0.0733404,-0.0168764,0.1298895,0.0338061,0.0559428,0.0266232,0.08 99347,0.080123,-0.0270987,0.0197719,-0.0244438,0.1874402,0.023072,0.02 53767,0.0257471,0.0796656,0.0656233,-0.0135484,-0.0528707,-0.0128332,0 .1670266,0.0192088,-0.0541978,0.0178962,0.010843,0.1431153,0.0171837,0 .0059562,0.0122127,0.1189483,0.0819499,0.0118432,0.0664667,0.1088419,0 .0315769,-0.0231914,-0.0635628,-0.0331037,0.204342,-0.0081337,-0.03270 82,-0.0022814,0.1589004,0.1160589,0.022024,0.0152437,0.0162467,0.06946 63,0.0645841,0.0127187,0.0656348,0.0599192,0.1182108,-0.0158801,0.0362 629,-0.0132964,0.113324,0.0704541,0.0174525,0.0657585,-0.0474947,0.073 4376,0.0115251,-0.0577312,0.0267197,0.1452849,0.0016535,-0.086704,0.00 57513,0.1055189,-0.016602,-0.0027109,-0.052762,-0.0035181,0.1416256,0. 0189817,-0.053635,0.0174071,0.0770832,0.0904673,-0.0127484,0.0168753,- 0.0187753,0.1251869,0.0594975,0.0228109,0.0571941,-0.0187826\Polar=462 .5311388,30.5662985,212.5399503,-31.1078275,-52.3807976,345.0261205\Qu adrupole=-35.7483929,8.9805196,26.7678734,-1.5579494,19.5068778,-4.879 9444\PG=C01 [X(C22H17F2N5O1S1)]\NImag=0\\0.30367222,0.05780683,0.06112 453,-0.03183097,-0.04231253,0.27415422,0.00010227,-0.00003725,0.000054 26,0.10675646,-0.00001337,-0.00003970,-0.00000470,-0.00002692,0.035578 17,0.00016731,-0.00008820,0.00017873,0.09513940,-0.04664702,0.38732736 ,-0.00004257,0.00000106,-0.00014200,-0.00236395,0.00022967,-0.00372098 ,0.42069959,-0.00000459,-0.00000149,-0.00002021,0.00024644,-0.00012010 ,-0.00037633,0.05989403,0.03553458,-0.00000853,-0.00000081,-0.00002631 ,-0.00352327,-0.00034551,-0.00219625,0.08996366,0.00513116,0.09029609, -0.00009765,0.00009628,-0.00021706,0.00093196,-0.00025258,0.00166808,- 0.00209351,-0.00030541,-0.00041980,0.20848040,0.00006638,-0.00010723,0 .00028543,0.00024592,0.00040183,0.00077212,-0.00087079,-0.00022412,-0. 00024974,-0.08434695,0.59505785,0.00007959,-0.00023104,-0.00009606,0.0 0053063,0.00019805,0.00079340,0.00011005,-0.00005921,0.00033220,-0.118 83733,-0.11880607,0.28072605,0.00013590,0.00026793,0.00016569,-0.00013 621,0.00039991,0.00020542,-0.00014316,-0.00005235,-0.00001931,0.001266 39,-0.00145102,-0.00155648,0.59718681,-0.00000333,0.00005038,0.0000771 7,0.00021290,0.00073118,0.00047516,-0.00052748,-0.00008138,-0.00009987 ,-0.00132815,0.00031611,0.00253401,-0.29172623,0.60113425,-0.00011878, -0.00001512,0.00019298,0.00010222,-0.00000301,-0.00014980,-0.00015506, -0.00004506,-0.00002040,-0.00151477,0.00438982,0.00050224,-0.15799981, -0.15829628,0.51112913,-0.02825891,-0.02069441,0.07454693,-0.00041934, 0.00023809,-0.00020853,-0.00032530,-0.00003999,-0.00008010,-0.00169997 ,0.00222398,-0.00117133,0.00050843,0.00050027,0.00002067,0.65493782,-0 .00981171,0.01558034,0.02787644,-0.00003696,0.00011586,-0.00004583,0.0 0002039,0.00000798,-0.00000035,0.00292902,-0.00089597,0.00105081,0.000 43718,0.00003327,0.00009563,0.12410589,0.13211894,-0.00185806,0.012316 74,-0.06482978,-0.00013531,0.00005891,0.00007417,-0.00009173,-0.000011 21,-0.00001125,-0.00220498,0.00094475,0.00019240,-0.00001894,0.0000441 1,0.00009496,-0.06789357,-0.06896330,0.46120152,-0.00003099,-0.0000450 4,0.00001498,0.00032906,0.00017625,0.00003255,0.00016777,0.00002215,0. 00002609,-0.00000147,0.00594916,0.00068075,-0.10096139,0.01145732,0.02 172961,-0.00004547,0.00005914,-0.00003273,0.46251955,0.00000821,0.0000 7726,0.00002377,-0.00023804,-0.00030084,-0.00021269,-0.00012791,0.0000 0348,-0.00004318,0.00444852,-0.01165899,-0.00199103,-0.02357453,-0.143 11579,0.09744467,0.00019358,0.00000182,0.00007821,-0.21485711,0.404142 77,-0.00002714,-0.00000295,0.00003995,0.00003925,0.00014723,0.00080145 ,-0.00061620,-0.00008739,-0.00012042,0.00125193,-0.00255419,0.00091674 ,0.06368534,0.07014755,-0.22077297,0.00010105,-0.00015930,0.00007683,- 0.13804511,-0.11044245,0.39381883,0.00000840,-0.00002108,-0.00001367,0 .00017882,-0.00012827,-0.00023925,0.00037541,0.00004182,0.00007219,-0. 00029253,0.00258031,0.00039751,-0.04389262,0.03886632,0.02711820,-0.00 006441,0.00009021,-0.00005888,-0.05322743,0.06040048,0.02180131,0.4117 3372,-0.00003807,-0.00002626,-0.00004021,-0.00034733,-0.00033987,-0.00 026753,-0.00042850,-0.00006414,-0.00010636,-0.00052144,0.00061526,-0.0 0118004,0.09061192,-0.04733322,-0.01244405,0.00001513,-0.00021215,0.00 000803,0.00341376,0.01730816,0.01504107,-0.18463610,0.41429429,-0.0000 0108,0.00002099,0.00002351,0.00015277,-0.00001407,0.00019977,0.0001748 5,0.00002197,0.00004960,0.00023794,-0.00249503,0.00146284,-0.03787747, 0.04138220,0.00422317,-0.00005244,0.00005371,0.00004190,0.08838738,-0. 04583391,-0.00613317,-0.11014767,-0.16480518,0.41831304,-0.00074444,-0 .00018272,-0.00014089,-0.00003289,0.00000559,-0.00000860,-0.00006157,- 0.00000851,-0.00001506,-0.00006248,0.00006874,-0.00006105,-0.00004412, 0.00004228,-0.00002255,-0.00010229,-0.00017707,0.00023213,-0.00002649, 0.00000921,0.00003460,-0.00003080,0.00004542,-0.00002074,1.01823262,-0 .00021337,-0.00004152,-0.00004020,-0.00000931,0.00000296,-0.00000283,- 0.00001628,-0.00000179,-0.00000408,-0.00001436,0.00002833,-0.00001983, -0.00001320,0.00001397,-0.00000552,-0.00002577,-0.00007057,0.00006777, -0.00000517,0.00000501,0.00001060,-0.00000786,0.00001605,-0.00000865,0 .28926854,0.10472431,0.00035879,0.00009258,0.00004388,0.00001630,-0.00 000319,0.00000887,0.00002732,0.00000369,0.00000746,0.00002668,-0.00003 530,0.00003740,0.00002115,-0.00001905,0.00001082,0.00008746,0.00010079 ,-0.00012056,0.00001110,-0.00000389,-0.00001414,0.00001349,-0.00002194 ,0.00001277,-0.46729344,-0.13446226,0.23668986,-0.00063759,0.00008672, 0.00014218,-0.00000029,0.00211349,-0.00618251,0.00363979,0.00065691,0. 00106381,-0.11874964,-0.03030665,0.07976335,-0.00216465,0.01878322,0.0 1675866,0.00289812,-0.00013007,0.00059547,-0.00043206,0.00113812,0.001 30382,-0.00247013,0.00092221,-0.00125025,0.00002769,0.00000695,-0.0000 1093,0.49018942,-0.00059161,-0.00029709,-0.00209526,0.00077000,-0.0037 7707,-0.00230272,0.00129250,-0.00035465,0.00020158,-0.00546579,-0.1094 6006,0.02542670,0.01200073,-0.03724513,-0.02346090,-0.00357226,-0.0010 7624,0.00136245,-0.00237720,0.00430001,-0.00173768,-0.00016729,-0.0011 2314,0.00317331,-0.00010675,-0.00003750,0.00005253,0.00860294,0.495798 84,-0.00123433,0.00056990,0.00019973,-0.00230963,-0.00132047,-0.000492 35,-0.00014908,-0.00014134,0.00015742,0.07069629,0.05601666,-0.1803323 3,0.00158569,0.00100498,0.01214109,0.00183372,0.00070032,-0.00086372,0 .00255412,-0.00551378,0.00078495,-0.00054766,0.00416888,-0.00489481,0. 00002745,0.00001147,-0.00001853,-0.00993362,-0.01681857,0.50895529,-0. 00041322,0.00053757,-0.00142910,0.00058147,0.00035301,0.00145800,-0.00 083780,-0.00001143,-0.00012576,0.00752990,-0.01995005,0.00825378,0.000 16105,-0.00058621,-0.00066370,-0.03282563,-0.00452270,-0.00497003,-0.0 0000002,-0.00022508,-0.00014365,0.00026865,-0.00012223,0.00018684,0.00 009288,0.00002942,-0.00004460,-0.08730331,0.03153911,-0.01030384,0.540 67736,0.00251644,-0.00013365,0.00165425,0.00242139,-0.00086799,0.00127 973,-0.00081083,-0.00012342,-0.00013648,0.00029018,-0.02218712,0.01436 770,-0.00023852,-0.00168837,-0.00234419,-0.00913519,-0.00646910,-0.005 37366,-0.00012914,-0.00001570,-0.00023794,0.00016718,-0.00010660,0.000 28591,0.00002785,0.00000170,-0.00001454,0.02713442,-0.13079073,0.01666 337,0.04771937,0.45581370,-0.02057744,-0.00307070,-0.01153080,-0.00136 244,0.00108361,-0.00034597,-0.00013735,0.00002789,-0.00002396,-0.00518 703,0.03659303,-0.01646552,0.00060602,-0.00628886,-0.00448338,0.015631 13,0.00058531,0.01427591,-0.00039192,0.00136587,-0.00082396,0.00073005 ,-0.00130905,0.00163636,0.00001242,0.00000234,-0.00000610,-0.00620687, 0.00753941,-0.07545081,-0.06016760,-0.02781527,0.55421918,-0.00070517, 0.00023288,-0.00010986,-0.00280613,-0.00343897,0.00131315,-0.00104522, -0.00026068,-0.00021975,-0.00200741,0.00835732,0.02418480,-0.14090251, 0.07824954,0.00245661,-0.00048700,-0.00071488,-0.00006973,0.00768181,- 0.00673389,-0.00747870,0.00087875,0.00277276,0.00659316,0.00004540,0.0 0001268,-0.00002216,-0.07893972,-0.01395361,-0.01470231,0.00040668,0.0 1073410,0.01055258,0.61495520,0.00039281,-0.00106154,-0.00006816,-0.00 136103,-0.00057422,0.00022923,0.00036467,0.00000748,0.00009294,-0.0015 7650,0.00844658,0.01369984,0.07637152,-0.17151469,0.03505544,-0.000607 93,-0.00043684,0.00010306,0.00747389,-0.02089505,0.00677458,-0.0009696 3,0.00876461,-0.00062467,-0.00004273,-0.00001479,0.00002022,-0.0115344 2,-0.11117056,-0.04996641,0.00182880,-0.02314737,-0.01746128,0.0421137 6,0.48938702,-0.00029182,0.00101347,-0.00030084,-0.00308929,-0.0021875 1,-0.00137940,0.00026467,0.00003038,0.00001719,0.00952804,-0.01435619, -0.04928055,0.00982646,0.02772403,-0.09775472,0.00046282,-0.00028998,- 0.00016434,-0.02648916,0.02779973,-0.00746454,0.00721485,-0.00408990,0 .00712378,0.00000932,0.00000195,-0.00000447,-0.01252382,-0.03227411,-0 .12220801,0.00244392,0.00076465,0.00913576,-0.04462693,-0.07586483,0.5 8072892,-0.00006950,-0.00007274,-0.00020763,0.01536160,0.00433976,-0.0 1232470,-0.00334086,0.00003887,-0.00242256,-0.03193224,-0.01158618,0.0 1184399,-0.00132669,0.00127116,-0.00013459,-0.00010262,0.00006042,0.00 008381,-0.00002712,-0.00097363,0.00049288,-0.00036580,0.00049247,-0.00 070059,0.00000734,0.00000283,-0.00000523,-0.16297612,-0.01684562,-0.02 402326,-0.02047937,0.00816909,-0.00964388,-0.00479212,-0.00647494,-0.0 0989815,0.63000764,0.00022541,-0.00007964,0.00050477,-0.00191804,0.003 33242,0.00756186,-0.00003313,-0.00104170,-0.00156283,-0.01859063,-0.00 130427,0.00492550,-0.00380412,-0.00282343,-0.00214553,0.00032321,0.000 16806,-0.00016027,0.00002682,-0.00011747,-0.00079601,0.00025241,0.0000 9119,-0.00014455,0.00005355,0.00001751,-0.00002589,-0.00911410,-0.0725 4509,-0.00074766,0.02522922,0.00388610,0.00841960,-0.02020825,-0.00461 310,-0.00914386,0.08860556,0.20356979,0.00016109,-0.00010197,-0.000003 77,0.02244650,0.01442292,-0.05031042,-0.00258492,-0.00153177,0.0040733 6,0.03635646,0.01094873,-0.00325134,-0.00128985,-0.00033143,-0.0006284 3,-0.00018323,0.00002041,-0.00004289,0.00008484,0.00039797,0.00017614, -0.00009317,-0.00026597,0.00011871,-0.00001792,-0.00000534,0.00001078, -0.03321655,-0.00398618,-0.09635867,-0.01055804,0.00132937,-0.00364366 ,-0.02596939,-0.00619760,-0.00700640,0.00908756,-0.09275321,0.69203753 ,-0.00218028,-0.00089867,-0.00169061,-0.00072086,0.00024256,-0.0003695 6,-0.00005174,-0.00001080,-0.00001419,-0.00007696,0.00084746,-0.000018 75,-0.00002430,0.00112072,0.00044250,-0.00013755,-0.00067328,-0.000937 76,-0.00004865,0.00000821,0.00030252,-0.00022875,0.00029556,-0.0002897 4,-0.00008495,-0.00002577,0.00004109,-0.00029003,0.00934067,0.01091252 ,-0.07834372,0.00298651,0.00733618,-0.00082089,0.00137562,-0.00142561, 0.00013431,0.00100363,0.00085050,0.59956207,0.00074405,0.00001202,0.00 100955,-0.00063704,0.00039405,-0.00040715,0.00017035,0.00003334,0.0000 5706,0.00033664,0.00004553,-0.00190904,0.00042510,-0.00169502,-0.00134 229,0.00191918,0.00098152,-0.00043517,-0.00007449,0.00036431,-0.000338 31,0.00027701,-0.00038842,0.00044027,0.00005248,0.00001518,-0.00002428 ,0.00557640,-0.02778893,-0.02268782,0.00453112,-0.11808349,-0.05555454 ,0.00226339,-0.00215674,0.00316133,-0.00025849,-0.00061373,-0.00100821 ,0.00443139,0.55208590,-0.00031027,-0.00103954,0.00107878,0.00031290,- 0.00014309,-0.00002463,-0.00016547,-0.00002952,-0.00004185,0.00051835, 0.00049947,-0.00047852,-0.00036207,0.00148606,0.00096181,0.00239264,-0 .00012791,-0.00112848,-0.00002110,-0.00022828,0.00032600,-0.00029992,0 .00040580,-0.00040765,0.00000594,0.00000090,-0.00000391,0.00215818,0.0 0038793,0.01002192,0.00942780,-0.05710852,-0.15142585,-0.00137595,0.00 191403,-0.00150091,0.00068767,0.00016547,0.00051823,0.00732026,-0.0596 7332,0.52180329,-0.04048817,0.00315864,-0.02095065,0.00049613,-0.00018 014,-0.00005206,0.00041802,0.00007357,0.00011174,-0.00105497,-0.003519 70,0.00281068,-0.00019586,-0.00146719,-0.00070199,-0.36037925,-0.08597 215,0.16199956,0.00011587,-0.00010726,-0.00033519,0.00029582,-0.000231 84,0.00024378,-0.00023047,-0.00006974,0.00007787,-0.02010543,0.0123491 1,-0.01130899,-0.18541248,-0.02221095,-0.04927706,-0.00014206,0.002700 39,0.00048277,0.00014325,0.00059801,-0.00090581,-0.00031809,-0.0069522 9,-0.01086531,0.76456314,0.00622331,-0.04013657,0.00955632,-0.00041500 ,0.00000407,-0.00062840,0.00054442,0.00005421,0.00011069,-0.00168058,0 .00056315,-0.00068453,0.00021381,0.00023498,0.00000709,-0.08144101,-0. 08587714,0.05140061,-0.00005280,0.00008361,0.00005240,-0.00002052,0.00 000450,-0.00001150,-0.00008530,-0.00001369,0.00003447,0.02698224,0.006 61550,0.00890409,-0.01790163,-0.06587231,-0.00051379,0.00256128,-0.002 44854,0.00072516,0.00127124,-0.00496934,0.00146231,-0.02002267,-0.0051 2564,-0.01086375,0.12492412,0.18970625,-0.03826929,0.00544162,-0.12565 281,0.00098618,-0.00047648,-0.00006701,0.00069612,0.00010390,0.0001469 1,0.00077382,-0.00266499,0.00153163,0.00057238,-0.00084738,-0.00087700 ,0.14997656,0.04959866,-0.19196753,0.00008764,-0.00014547,-0.00048700, 0.00036116,-0.00036106,0.00014999,0.00042779,0.00013960,-0.00020346,-0 .01221725,0.00513432,-0.00680069,-0.05322567,-0.00347595,-0.10458760,0 .00036591,-0.00032268,0.00157284,-0.00027447,-0.00036530,0.00085580,-0 .02508110,-0.00830110,-0.01659146,-0.03532781,-0.04819538,0.44985391,- 0.00004270,0.00002537,-0.00002868,-0.09432309,0.00272411,-0.07216860,0 .00319264,-0.00260655,0.00853559,-0.00604292,-0.00238895,0.00083641,-0 .00002652,0.00011861,-0.00029909,0.00030864,0.00013396,0.00010872,0.00 001982,0.00015879,0.00062838,-0.00013661,0.00030795,-0.00028586,0.0000 3238,0.00000921,-0.00001552,-0.01914345,-0.00709558,0.01896550,-0.0008 1673,-0.00212899,0.00123992,-0.00061830,-0.00072518,0.00172485,-0.2365 5156,-0.04250517,0.05164766,0.00022015,-0.00044376,-0.00013342,-0.0002 8976,0.00025054,-0.00062869,0.72006153,0.00001730,0.00002839,0.0000794 9,0.00175881,-0.04619788,0.03402025,-0.00143195,0.00735561,0.00416187, -0.00078436,0.00083427,0.00015867,-0.00136985,-0.00087560,-0.00066199, -0.00007897,-0.00005992,-0.00001986,0.00005877,0.00043607,0.00010971,- 0.00000388,0.00015989,0.00002080,-0.00000039,-0.00000125,0.00000096,-0 .00525098,0.00080500,0.00221679,0.00058274,0.00006929,-0.00068690,0.00 000876,-0.00090883,-0.00024228,-0.05806641,-0.07842093,0.03477359,-0.0 0002757,-0.00061388,-0.00004820,0.00003933,-0.00009530,0.00013323,0.10 793758,0.18332289,-0.00019536,0.00010581,-0.00034887,-0.06771092,0.035 94479,-0.30812174,0.00225050,0.00296054,-0.00540613,-0.00826258,-0.003 00492,0.00141264,-0.00111458,-0.00183151,-0.00021197,0.00031581,0.0000 6700,-0.00002032,0.00004317,0.00047926,-0.00135008,0.00048118,0.000345 56,-0.00026277,0.00000314,0.00000151,-0.00000680,0.00845442,-0.0000650 0,0.01365811,-0.00245515,-0.00237464,0.00113729,-0.00158868,-0.0007365 8,0.00268161,0.12939446,0.05031803,-0.19487817,0.00076792,0.00102330,- 0.00028014,0.00009593,0.00114715,-0.00021868,0.02020755,-0.08966337,0. 66401298,0.00002815,0.00001639,-0.00003376,-0.00666534,-0.00414652,0.0 0776882,0.00335965,-0.00049975,-0.00173159,-0.00100362,0.00084737,-0.0 0445889,0.00078070,0.00039734,0.00081505,0.00012617,0.00007537,-0.0000 1564,-0.00004589,-0.00037440,-0.00018470,0.00012471,-0.00007890,0.0001 2159,-0.00001176,-0.00000387,0.00000655,-0.01067932,0.00171981,-0.0289 2673,-0.00155152,-0.00143449,-0.00014785,-0.00405416,0.00147093,0.0003 9601,-0.14760549,-0.01237592,-0.02919468,0.00037620,0.00063848,-0.0002 5500,-0.00009382,0.00061825,0.00016567,0.07282031,0.01545637,-0.005714 65,0.71618251,-0.00003883,-0.00001107,0.00002418,-0.00257560,0.0064358 9,0.00246639,-0.00203372,0.00694778,0.00240596,-0.00015908,0.00042435, -0.00010440,-0.00042713,-0.00023596,-0.00010728,0.00009152,0.00005084, 0.00004103,-0.00033300,-0.00014603,-0.00039607,0.00004059,-0.00007791, 0.00010182,-0.00000218,0.00000011,0.00000159,-0.00048968,0.00340566,-0 .00459547,-0.00006783,-0.00106638,-0.00018355,-0.00130624,-0.00104478, -0.00039194,0.00084823,-0.06533479,0.04158934,0.00014466,-0.00033106,0 .00008818,0.00015988,0.00019678,-0.00019567,0.00333882,-0.00108764,0.0 0837103,0.11206592,0.17862385,0.00000545,0.00003733,0.00012223,-0.0005 8742,0.00104670,0.00096967,0.00714104,0.00413832,-0.00726680,-0.000232 56,0.00196508,-0.00653947,0.00052359,0.00105872,0.00078217,0.00029727, 0.00010649,-0.00000629,-0.00020510,-0.00049668,0.00023722,-0.00003338, 0.00028393,-0.00019579,0.00001851,0.00000578,-0.00000992,-0.01542818,- 0.00271624,0.00050412,0.00143927,-0.00101807,0.00065771,0.00099204,0.0 0044897,0.00043182,-0.09833374,0.02799180,-0.31422368,0.00013177,-0.00 030903,0.00003291,-0.00010369,-0.00039388,-0.00050386,0.06085591,0.021 44889,-0.05386216,-0.01088849,-0.10247111,0.69357988,-0.02938787,-0.00 696404,-0.00634662,-0.00002950,0.00002626,-0.00001617,0.00000438,0.000 00017,-0.00000147,0.00102594,0.00000261,-0.00013852,0.00005820,0.00001 150,-0.00007051,-0.18811346,-0.01154008,-0.08825201,-0.00000098,-0.000 06168,-0.00004550,0.00002369,-0.00003011,-0.00001414,-0.00038728,-0.00 015705,0.00015809,-0.00128502,-0.00015899,0.00018079,0.00141257,-0.001 56844,0.00429700,-0.00032202,-0.00013614,-0.00027121,0.00010682,0.0003 0088,-0.00012636,0.00037084,0.00009690,0.00033519,-0.09894777,-0.02553 061,0.02432679,0.00003329,-0.00003862,0.00006724,-0.00002619,-0.000026 80,0.00001840,0.65420025,-0.01675264,0.00406575,0.00553833,0.00002045, -0.00001677,-0.00001523,-0.00001909,-0.00000166,-0.00000379,0.00064304 ,-0.00016156,-0.00009511,-0.00006443,-0.00003496,-0.00004986,-0.012123 23,-0.07412252,-0.00311039,-0.00000764,-0.00003864,-0.00000762,0.00000 461,0.00002738,-0.00001383,-0.00016966,0.00016606,0.00013968,-0.001556 78,-0.00051499,0.00034892,-0.00246691,0.00645989,0.00049307,-0.0000123 3,0.00007851,-0.00002467,-0.00009088,0.00035613,-0.00020197,0.00026112 ,0.00023709,0.00045635,-0.01591440,0.00212624,0.00244872,-0.00003057,0 .00000986,0.00000498,-0.00000520,-0.00000566,0.00004264,0.10837715,0.2 0192237,0.05874380,0.01905776,-0.03654154,0.00000566,-0.00000490,0.000 23449,-0.00019563,-0.00002883,-0.00004283,0.00021570,0.00060238,-0.000 28956,-0.00027089,0.00010238,0.00005868,-0.08540465,-0.00330899,-0.164 09159,-0.00002621,-0.00002793,0.00011199,-0.00008276,0.00013202,-0.000 08120,0.00089102,0.00032444,-0.00040781,-0.00184706,-0.00062138,-0.000 28865,0.00544468,0.00243426,-0.00111357,0.00036159,-0.00021356,-0.0005 7039,0.00002891,0.00072906,-0.00012269,-0.00127608,0.00004928,-0.00025 890,-0.02780839,-0.00887942,0.02147493,0.00000826,0.00002190,-0.000337 71,-0.00019057,-0.00004469,0.00005198,-0.05798001,-0.09724041,0.703651 95,0.00000037,-0.00000006,-0.00002792,-0.01282183,-0.00080708,-0.01623 745,-0.03070758,0.00283684,-0.05423686,-0.00155980,-0.00023790,-0.0003 0388,0.00027553,0.00017935,0.00085369,0.00000578,-0.00000497,-0.000008 64,-0.00001710,-0.00045806,-0.00040109,0.00020625,0.00002355,0.0000587 2,-0.00001254,-0.00000342,0.00000562,0.00281494,-0.00140848,0.00393718 ,0.00014187,0.00033856,0.00006187,-0.00046330,0.00052089,-0.00047345,- 0.04070788,-0.01993447,0.05769132,0.00004252,0.00036247,-0.00007702,0. 00017310,-0.00001053,0.00003958,-0.35097097,-0.04299832,-0.07549283,-0 .04197780,-0.00177915,-0.03777407,0.00002078,0.00002923,-0.00003826,0. 73520590,-0.00001944,-0.00000205,-0.00003640,0.00640036,0.00625043,0.0 0308936,-0.00421591,0.00660215,-0.00767030,-0.00046985,-0.00029151,0.0 0005571,0.00024957,0.00005327,-0.00001007,-0.00001802,0.00001231,0.000 01801,-0.00000087,-0.00023827,0.00006450,0.00004381,0.00006777,-0.0001 5778,-0.00000222,0.00000007,0.00000093,-0.00066951,0.00440130,0.002166 04,-0.00070133,-0.00018129,-0.00023411,0.00082020,0.00027087,0.0003510 9,-0.00950903,0.00258963,0.00131164,-0.00001176,0.00006911,-0.00004238 ,-0.00001063,0.00016014,0.00001491,-0.05836644,-0.06587345,-0.00166686 ,-0.00162693,0.00145786,-0.00006771,-0.00000191,-0.00001149,-0.0000358 6,0.12232432,0.15441684,0.00001241,-0.00000206,0.00002068,-0.05583685, -0.00482864,-0.02891230,-0.01555692,-0.00017716,-0.00902984,0.00260972 ,0.00121272,-0.00074858,0.00009291,0.00024321,0.00036505,-0.00002323,- 0.00003420,0.00001784,-0.00008402,-0.00025184,-0.00003348,-0.00001742, 0.00002310,-0.00005317,-0.00000665,-0.00000197,0.00000409,0.00036208,0 .00162574,-0.00315848,-0.00043281,0.00047000,-0.00007925,-0.00032421,- 0.00019624,-0.00059831,0.00333293,-0.01004543,0.05850122,0.00001330,0. 00018288,0.00003964,0.00001648,0.00002088,-0.00004669,0.00947750,0.014 71115,-0.12551445,-0.03671360,0.00007382,-0.03767443,-0.00000420,0.000 00039,0.00000102,-0.01347432,-0.11771333,0.74255179,-0.00002017,-0.000 01928,-0.00006465,0.00314142,0.00135325,-0.00251975,-0.05162581,-0.016 68151,0.02953731,-0.00087898,-0.00058613,-0.00011125,-0.00034372,-0.00 035198,-0.00087921,-0.00022331,-0.00000498,-0.00003430,0.00018395,0.00 043179,0.00007057,0.00007981,-0.00031940,0.00017702,-0.00001817,-0.000 00483,0.00000800,0.00332014,-0.00046664,-0.00075525,-0.00056483,-0.000 22727,-0.00052778,-0.00077736,-0.00029616,-0.00011141,0.00393160,0.016 91670,-0.08717614,-0.00025918,-0.00048455,-0.00008273,0.00011639,0.000 29125,0.00034496,-0.07644208,-0.01949367,0.02446038,-0.33788789,-0.050 22586,-0.02169989,-0.00001112,-0.00003114,-0.00001382,0.06166207,0.001 43483,0.05160836,0.69341924,-0.00003025,0.00001120,-0.00004862,0.00142 145,-0.00131151,-0.00019048,-0.00944521,0.00399581,0.00396036,-0.00060 138,0.00027729,-0.00057867,-0.00008744,-0.00026269,-0.00017985,-0.0000 9928,0.00000338,-0.00001957,0.00000854,-0.00007980,-0.00006184,0.00006 136,-0.00000174,0.00003419,-0.00000787,-0.00000150,0.00000360,-0.00117 274,0.00649652,0.00224583,-0.00139444,-0.00049390,-0.00053092,0.001443 89,0.00004054,0.00016923,0.00668203,0.00784330,-0.01812047,-0.00022354 ,-0.00030426,-0.00008618,0.00000163,0.00041216,0.00012241,-0.01960679, -0.00342197,0.00649353,-0.03706303,-0.06654203,0.01158169,-0.00000629, -0.00001591,-0.00004729,0.01137948,0.00349480,0.01877168,0.10269681,0. 15924173,0.00002056,-0.00001025,0.00001631,-0.00284622,-0.00029359,-0. 00329012,-0.00956393,-0.00356176,0.01619521,0.00194039,0.00010852,0.00 233546,0.00033890,0.00009949,0.00014443,0.00003658,-0.00001151,0.00003 584,-0.00002535,-0.00008044,0.00013181,-0.00002800,0.00000478,0.000049 23,0.00000359,0.00000074,-0.00000068,0.00139474,0.00222396,-0.00517064 ,-0.00032036,-0.00009644,-0.00026556,-0.00062033,0.00043562,0.00001000 ,-0.03527337,-0.00800183,0.00926320,-0.00001662,0.00000165,-0.00004481 ,-0.00003234,0.00011559,-0.00000795,0.02453465,0.00651683,-0.00738926, -0.09586559,-0.00296333,-0.14399192,-0.00003093,-0.00000888,-0.0000255 1,-0.00190055,0.00839098,-0.04321058,0.04662140,-0.10652030,0.75459179 ,-0.00001102,0.00000440,-0.00002366,-0.00037991,0.00026790,0.00002088, -0.00077403,-0.00011802,-0.00015501,-0.00065601,0.00176165,-0.00126275 ,-0.25687686,0.07606010,0.12164368,0.00010455,-0.00016547,0.00000857,- 0.04158941,-0.00399548,0.06801908,-0.14745536,0.10043872,-0.04714849,0 .00005248,0.00001645,-0.00002503,0.00146028,-0.00516899,0.00417227,-0. 00018903,-0.00049817,-0.00219654,-0.01595150,0.00916851,-0.00582420,0. 00157701,-0.00084476,-0.00072087,0.00049574,-0.00077003,0.00061118,-0. 00051504,0.00002809,-0.00047763,0.00025779,-0.00015634,-0.00056718,0.0 0026573,-0.00008117,0.00092796,-0.00000596,0.00002136,0.00016061,0.000 22514,0.00000987,0.00027231,-0.00080165,-0.00005906,0.00007740,0.51261 901,0.00000353,0.00002363,0.00001169,0.00038973,0.00058453,0.00035377, 0.00057195,0.00007501,0.00014605,0.00012823,-0.00101156,0.00051721,0.0 6837312,-0.11616071,-0.02198029,-0.00007705,0.00012345,0.00002149,0.02 760780,-0.01261521,0.00807158,0.10187437,-0.27974590,0.12417798,-0.000 02861,-0.00000971,0.00001362,0.00165133,-0.00011363,-0.00218308,-0.000 03537,-0.00016755,0.00045038,0.01697831,-0.00975630,-0.01028273,0.0001 5978,-0.00027013,0.00005373,-0.00014553,0.00011088,-0.00014208,0.00008 194,-0.00000433,0.00009696,-0.00086080,-0.00134094,-0.00086325,-0.0002 3880,0.00034774,-0.00042623,0.00001562,-0.00001667,-0.00005666,-0.0001 0502,-0.00004952,0.00007936,0.00030271,0.00011996,-0.00002765,-0.13637 416,0.53266562,0.00004718,0.00001559,0.00002780,-0.00002832,-0.0002720 4,-0.00121347,0.00040964,0.00006931,0.00007243,0.00010749,-0.00037190, 0.00069129,0.12217641,-0.02643255,-0.16025287,0.00004256,0.00018982,-0 .00003237,0.03139532,0.04343159,-0.06589106,-0.04876133,0.12300526,-0. 17289314,-0.00002092,-0.00000667,0.00000959,-0.00076576,0.00002896,-0. 00199485,-0.00006639,0.00010172,0.00058189,-0.01155007,-0.00439492,0.0 0788748,0.00013441,0.00014879,0.00013910,-0.00009713,0.00020854,-0.000 19354,0.00013367,0.00000485,0.00030520,-0.00004989,-0.00048262,0.00175 474,-0.00003595,0.00031762,-0.00042089,0.00003779,-0.00002307,-0.00008 674,-0.00018616,0.00013039,-0.00009708,0.00017565,0.00008316,-0.000100 08,-0.22367414,-0.29507972,0.72985374,-0.19316180,-0.03402718,0.003119 10,-0.00009049,0.00003813,0.00034974,-0.00036007,-0.00005033,-0.000074 89,-0.00011063,0.00073676,-0.00026822,-0.00029258,0.00028826,0.0001745 5,0.00250723,-0.00065319,-0.00851070,-0.00004362,0.00000860,0.00020684 ,-0.00014474,0.00019881,-0.00010800,0.00023976,0.00005362,-0.00012138, -0.00099607,-0.00185498,0.00010978,0.00325925,0.00069181,-0.00033437,0 .00040087,-0.00028995,-0.00057154,0.00003201,0.00090184,-0.00016943,-0 .00227467,0.00046406,0.00012215,-0.03417031,-0.00497968,-0.03304802,0. 00011019,0.00004688,-0.00050719,-0.00023654,-0.00001456,0.00015230,-0. 10868832,-0.01443380,0.04094450,-0.00006925,-0.00004782,0.00000435,-0. 00008513,-0.00009537,-0.00000626,0.00025670,-0.00009309,-0.00014283,0. 52012879,-0.03717346,-0.04136690,0.00163293,0.00001803,0.00002346,0.00 012209,-0.00005295,-0.00000628,-0.00000968,-0.00009786,0.00031468,-0.0 0006254,-0.00021044,0.00001402,0.00023730,0.00851795,0.01284033,0.0084 9569,0.00006373,-0.00003899,0.00004214,-0.00000551,0.00003431,-0.00001 047,0.00021517,0.00003750,-0.00010790,-0.00010334,-0.00047222,-0.00042 437,-0.00031513,0.00204352,0.00117007,0.00047275,0.00017958,-0.0004920 9,-0.00001388,0.00018828,0.00002160,-0.00014722,-0.00027183,0.00034520 ,-0.00840632,0.00708581,-0.00037479,-0.00002485,0.00000840,-0.00018000 ,-0.00005108,0.00000026,0.00001679,-0.01880944,-0.07528884,0.05346693, -0.00001270,-0.00001080,0.00000772,-0.00000420,-0.00001791,0.00000133, 0.00000509,-0.00000577,-0.00004339,0.07342860,0.11800634,0.02829886,0. 00694339,-0.04098956,-0.00007698,0.00004571,0.00004539,-0.00009597,-0. 00001151,-0.00001964,-0.00063468,0.00039431,-0.00010085,0.00005233,0.0 0010780,0.00006332,-0.07118948,-0.00473959,-0.05824953,-0.00001786,0.0 0005653,0.00005581,-0.00003886,0.00002393,-0.00000658,-0.00060592,-0.0 0018289,0.00029391,0.00077299,-0.00064791,-0.00046637,0.00014645,0.000 66914,-0.00561126,-0.00007145,-0.00010513,0.00009110,-0.00000611,0.000 01766,0.00009762,-0.00094138,0.00052495,-0.00031110,-0.00365036,0.0059 7609,-0.03315456,0.00006033,-0.00001200,-0.00007502,0.00002045,-0.0000 0098,0.00004377,0.07105654,0.06053159,-0.38312661,-0.00001905,-0.00000 646,0.00000566,-0.00005058,-0.00002230,0.00002564,0.00004287,-0.000011 16,-0.00002372,0.12282267,-0.06978068,0.77749552,0.00003540,0.00001035 ,0.00012206,-0.00457399,-0.00300998,0.00246911,-0.34016154,-0.04499363 ,-0.06756027,0.00146183,0.00084919,-0.00074108,0.00001727,0.00044110,0 .00028798,0.00029738,0.00000269,0.00007318,-0.00014931,0.00012084,0.00 036968,-0.00025773,0.00036096,-0.00011544,0.00005488,0.00001430,-0.000 02378,-0.00347089,-0.00076152,0.00031569,0.00061403,0.00045712,0.00026 780,0.00077772,-0.00026855,-0.00018204,-0.00244769,-0.00468779,0.02120 791,0.00002954,-0.00006428,0.00009985,-0.00033478,-0.00039931,-0.00058 864,0.00455862,0.00981902,-0.04033040,-0.05069457,-0.01009071,0.002773 37,-0.00000903,0.00001587,0.00012975,-0.13250487,0.00130453,-0.0864017 7,-0.19787111,-0.05239665,0.14183026,0.00069951,-0.00042782,-0.0003211 9,0.00026681,0.00003296,0.00008329,0.70675598,0.00001234,0.00000599,0. 00003086,-0.00416817,0.00776802,0.00137636,-0.04513975,-0.05074053,-0. 00381989,0.00017402,0.00025291,-0.00006587,0.00014416,0.00021963,0.000 25139,0.00007290,-0.00000699,0.00000890,-0.00003694,-0.00012276,0.0000 7153,0.00000891,0.00009982,-0.00002517,0.00000866,0.00000157,-0.000003 62,-0.00036546,-0.00103502,0.00030352,0.00022923,0.00024298,0.00018531 ,0.00002147,0.00002661,-0.00011208,-0.00454785,-0.00404611,0.01878021, 0.00005845,0.00011920,0.00006224,-0.00005827,-0.00011538,-0.00014502,0 .02333688,-0.00193472,-0.01195840,-0.02248375,-0.00348966,-0.01247828, 0.00000601,0.00000495,0.00002289,-0.01372961,-0.06590193,0.03567510,-0 .03692555,-0.07972550,0.06407420,0.00022010,-0.00011983,-0.00013351,0. 00005233,0.00000496,0.00001538,0.10456591,0.18641498,0.00000104,-0.000 01226,-0.00001113,0.00860907,0.00262621,0.00394893,-0.06733997,-0.0038 4944,-0.09174968,0.00023266,-0.00021584,0.00006713,-0.00038565,-0.0002 4702,-0.00070834,-0.00006042,0.00001210,-0.00002255,0.00011754,0.00052 041,0.00015586,-0.00003246,-0.00011932,0.00012838,0.00000806,0.0000022 9,-0.00000488,-0.00071420,0.00025327,-0.00250988,-0.00023222,-0.000362 99,-0.00023762,-0.00008011,-0.00032756,0.00021214,0.02215409,0.0200945 9,-0.08033078,-0.00014141,-0.00046205,0.00002313,-0.00009996,0.0000933 0,0.00010191,-0.11474960,-0.02639816,0.01399307,0.07107312,0.00085362, 0.07071908,-0.00001326,-0.00002772,0.00002562,-0.00329761,0.05150682,- 0.34158893,0.05707334,0.04760631,-0.26191298,-0.00045850,0.00011373,0. 00011439,0.00001711,0.00000641,-0.00000622,0.01804221,-0.10107531,0.71 716763,0.00589120,-0.00044981,0.00208598,0.00008842,-0.00001393,0.0000 3021,0.00015061,0.00002032,0.00004030,0.00001664,-0.00030005,0.0003270 9,0.00015360,-0.00011765,0.00008127,-0.04179441,-0.00839094,0.00548605 ,0.00005344,-0.00001739,-0.00009619,0.00007418,-0.00014696,0.00009234, 0.00192481,0.00042315,-0.00055038,0.00019566,0.00044370,-0.00018121,-0 .00087790,-0.00066064,0.00083263,-0.00013175,0.00014078,-0.00002462,-0 .00004699,-0.00023311,0.00008711,0.00042834,-0.00016515,-0.00003123,0. 00244143,0.00130801,-0.00855429,-0.00008876,0.00000264,-0.00001738,0.0 0006392,0.00001569,-0.00006382,-0.20827178,-0.03566049,0.04550929,0.00 003123,0.00000703,0.00002413,0.00004305,0.00002381,0.00000816,-0.00017 067,0.00009039,0.00007425,-0.00686866,-0.00570872,0.01554142,-0.000123 67,-0.00001980,-0.00002437,0.67458180,-0.00006425,0.00605905,0.0018143 7,0.00003374,-0.00001505,0.00000635,0.00003562,0.00000444,0.00000968,0 .00001179,-0.00015457,0.00013022,0.00005775,-0.00002695,-0.00001873,-0 .00553477,-0.00189128,-0.00132754,0.00000163,0.00000040,-0.00002650,0. 00001693,-0.00003688,0.00002350,0.00034217,0.00034412,-0.00027706,-0.0 0021142,0.00013480,-0.00006432,-0.00015091,0.00085788,0.00011203,-0.00 009457,0.00000770,0.00004574,-0.00000716,-0.00004181,0.00000199,0.0002 7026,-0.00000696,-0.00008101,0.00083103,0.00318556,-0.00083982,-0.0000 2860,0.00001136,-0.00000494,0.00000711,0.00000531,-0.00001298,-0.03792 907,-0.07574076,0.02227307,0.00000780,-0.00000026,0.00000451,0.0000127 2,0.00000247,-0.00000035,-0.00003902,0.00001935,0.00002155,-0.00734714 ,0.00252424,0.00599108,-0.00003000,-0.00000330,-0.00000564,0.05875451, 0.21737991,-0.00073506,0.00128795,-0.00397081,-0.00008011,0.00002324,0 .00000582,-0.00012308,-0.00001673,-0.00003044,-0.00003803,0.00024205,- 0.00020300,-0.00010521,0.00009723,-0.00001384,-0.01735957,-0.00579037, 0.01347729,-0.00003172,0.00001519,0.00007495,-0.00005550,0.00009856,-0 .00006044,-0.00063254,-0.00034934,0.00094758,-0.00001149,-0.00044648,0 .00018352,-0.00048801,-0.00009135,0.00107577,0.00010296,-0.00009961,-0 .00003848,0.00004138,0.00018613,-0.00007698,-0.00019300,0.00020229,0.0 0014815,-0.00569733,-0.00039791,-0.00169749,0.00007066,-0.00000024,-0. 00001653,-0.00004592,-0.00000420,0.00006089,0.05791378,0.02446741,-0.1 2446035,-0.00001911,-0.00000788,-0.00000997,-0.00004357,-0.00002423,-0 .00000218,0.00011782,-0.00005761,-0.00005513,0.03129375,0.00939363,-0. 01332122,0.00010078,0.00001945,0.00000740,0.03615897,-0.14917931,0.642 61664,0.00002426,0.00004236,0.00002343,0.00009131,-0.00004617,0.000062 08,0.00000114,0.00001430,-0.00000497,0.00065177,-0.00315949,0.00167142 ,-0.02845845,0.06028270,-0.03476682,0.00000422,0.00008905,0.00003438,- 0.26899625,0.16761896,0.00436004,-0.17956518,-0.00150109,0.10593031,-0 .00000926,-0.00000538,0.00000628,-0.00057404,0.00318143,-0.00483404,0. 00009379,0.00027510,0.00139150,0.00184376,-0.00193367,0.00747921,-0.00 069270,-0.00004544,0.00021381,-0.00022968,0.00035098,-0.00030929,0.000 15501,-0.00002414,0.00014396,0.00006304,0.00016885,-0.00001674,-0.0000 5313,0.00014764,-0.00025604,-0.00000429,-0.00001993,-0.00007619,-0.000 26480,-0.00013751,-0.00017212,0.00033030,-0.00004204,-0.00002217,0.031 95073,-0.04690595,0.03468170,-0.00010213,-0.00003972,-0.00000414,0.000 00065,-0.00008753,0.00033087,0.00006548,0.00002110,-0.00004510,0.50164 649,-0.00000721,-0.00000684,-0.00004318,-0.00008118,0.00004609,-0.0001 3319,0.00015195,0.00002170,0.00004361,-0.00027813,0.00273863,-0.000775 69,0.03529818,-0.07531183,0.07076693,-0.00003584,-0.00002639,-0.000031 20,0.15458192,-0.22772210,0.00931579,-0.00382147,-0.10180404,0.0262295 0,-0.00000093,-0.00000032,0.00000048,-0.00003318,-0.00120731,0.0027464 2,-0.00002129,-0.00008968,-0.00071194,-0.00247301,0.00144877,0.0030767 8,0.00042800,0.00041111,0.00002974,0.00008793,-0.00014611,0.00014267,- 0.00004210,0.00001532,0.00003144,-0.00007349,-0.00008988,0.00029136,-0 .00016626,0.00001176,-0.00012050,0.00002634,0.00001898,0.00002702,0.00 005790,0.00008426,0.00007333,-0.00013365,0.00004950,-0.00006330,-0.002 88645,-0.01798770,0.03688548,0.00002257,-0.00000850,-0.00001066,-0.000 14000,-0.00001072,-0.00016874,-0.00002506,-0.00000474,0.00001286,-0.22 140172,0.62464312,-0.00000138,-0.00004365,0.00002247,0.00008166,0.0000 9514,0.00023753,-0.00006334,-0.00001487,-0.00002075,0.00008196,-0.0022 0561,-0.00020763,0.00141307,0.04120398,-0.03185346,0.00002718,-0.00005 538,0.00001348,0.02061511,-0.00564262,-0.09960675,0.10828847,0.0242080 8,-0.22792258,0.00001176,0.00000576,-0.00000779,0.00156186,-0.00093459 ,0.00061322,-0.00009118,-0.00010667,-0.00053239,0.00437080,0.00362160, -0.00869797,0.00006953,0.00024023,0.00024749,0.00012945,-0.00019719,0. 00018720,-0.00008387,-0.00001240,-0.00018255,-0.00006584,-0.00003263,- 0.00040896,-0.00014038,0.00002672,0.00001516,-0.00001982,-0.00000921,0 .00005923,-0.00002889,0.00005900,0.00003976,-0.00003792,0.00001010,0.0 0002074,-0.01925075,0.08404687,-0.06916033,0.00008571,0.00004317,0.000 01165,0.00002670,0.00003664,0.00000871,-0.00004076,-0.00001446,0.00003 231,-0.09894257,-0.30772805,0.63538297,-0.00041918,0.00000244,-0.00239 380,-0.00006196,0.00001531,0.00000187,-0.00010758,-0.00001470,-0.00002 645,-0.00004088,0.00019786,-0.00017005,-0.00009333,0.00008169,-0.00002 287,0.00174030,-0.00014923,0.00303634,-0.00003242,0.00001204,0.0000652 5,-0.00004981,0.00008554,-0.00004877,-0.00271035,-0.00056115,0.0011902 6,-0.00005118,-0.00032964,0.00010390,0.00021442,0.00005951,0.00018187, 0.00008752,-0.00008193,-0.00002070,0.00002597,0.00015991,-0.00005339,- 0.00025828,0.00013232,0.00005759,-0.00353525,-0.00126813,0.00157090,0. 00005912,-0.00000102,-0.00001376,-0.00003692,-0.00000714,0.00004371,-0 .03567525,-0.00225896,-0.00774159,-0.00001938,-0.00000656,-0.00001040, -0.00003439,-0.00001843,-0.00000048,0.00010094,-0.00005114,-0.00004539 ,-0.00006821,0.00127036,-0.00375504,0.00008943,0.00001560,0.00001004,- 0.26054069,-0.00485969,-0.06224899,-0.00003448,0.00001042,0.00002435,0 .68709800,-0.00039661,-0.00033447,-0.00006769,-0.00001578,0.00000562,0 .00000093,-0.00002242,-0.00000290,-0.00000542,-0.00000495,0.00005969,- 0.00004489,-0.00001962,0.00001916,0.00000007,-0.00213213,0.00130255,0. 00112731,-0.00000521,0.00000443,0.00001606,-0.00001027,0.00001932,-0.0 0001060,-0.00052847,-0.00124080,-0.00045632,0.00004886,-0.00007496,0.0 0004226,0.00001849,-0.00023764,0.00011629,0.00002247,-0.00001857,-0.00 000388,0.00000885,0.00002706,-0.00000517,-0.00007666,0.00002724,0.0000 0556,-0.00065207,-0.00009227,0.00006247,0.00001437,-0.00000157,-0.0000 0180,-0.00000620,0.00000016,0.00000933,-0.00794067,0.00462142,-0.00436 281,-0.00000346,-0.00000043,-0.00000162,-0.00000768,-0.00000331,0.0000 0043,0.00002221,-0.00001089,-0.00001112,-0.00027674,0.00037372,-0.0007 6501,0.00001861,0.00000304,0.00000143,0.01802494,-0.07459435,0.0322645 1,-0.00000908,0.00000293,0.00000538,0.07193785,0.21052606,0.00053299,0 .00034792,-0.00061780,0.00002355,-0.00000642,-0.00000161,0.00003442,0. 00000487,0.00000827,0.00004079,-0.00007335,0.00005722,0.00002719,-0.00 002779,0.00000701,0.00492155,0.00172265,-0.00167923,0.00001198,-0.0000 0524,-0.00002143,0.00001688,-0.00002645,0.00001421,0.00082977,-0.00052 681,0.00057565,-0.00002444,0.00010567,-0.00003349,0.00013919,0.0000033 1,-0.00034206,-0.00002775,0.00002980,0.00000165,-0.00001279,-0.0000442 5,0.00001889,0.00001871,-0.00005732,-0.00003096,0.00036399,0.00010175, 0.00095131,-0.00002053,0.00000003,0.00000338,0.00001174,0.00000119,-0. 00001656,0.00668779,-0.00282329,0.01558508,0.00000519,0.00000221,0.000 00255,0.00001236,0.00000671,0.00000008,-0.00003275,0.00001524,0.000015 99,0.00211814,0.00051031,-0.00060059,-0.00002819,-0.00000567,-0.000001 40,-0.12741014,0.02272016,-0.18589245,0.00001032,-0.00000291,-0.000007 60,0.00334876,-0.19199537,0.69242208,-0.00328205,-0.00039945,0.0010172 7,-0.00004414,0.00001246,-0.00003775,-0.00004669,-0.00000567,-0.000014 91,0.00005840,0.00016219,-0.00021221,-0.00005349,0.00004338,-0.0000285 0,-0.00107786,-0.00114560,0.00196937,-0.00001183,0.00000089,0.00002663 ,-0.00002035,0.00005580,-0.00004524,-0.00142139,-0.00060415,0.00174482 ,-0.00002079,-0.00021116,0.00015594,0.00026509,0.00005229,-0.00008520, 0.00003035,-0.00004938,0.00001749,0.00003697,0.00008485,-0.00005426,-0 .00016037,0.00006940,0.00001908,0.00024083,-0.00003294,0.00161807,0.00 004402,-0.00000786,0.00004566,-0.00002301,-0.00000721,0.00003042,-0.00 174764,-0.01243106,0.03657873,-0.00000743,-0.00000028,-0.00001432,-0.0 0001643,-0.00000789,-0.00000806,0.00006649,-0.00003543,-0.00002695,-0. 00253869,-0.00046800,-0.00258422,0.00003742,0.00000573,0.00000934,-0.1 2743334,0.00382233,-0.03707477,-0.00003355,0.00001582,0.00001641,0.044 13078,0.01350642,-0.02419215,0.75617888,-0.00098061,-0.00019181,0.0004 7509,-0.00001831,0.00000651,-0.00000864,-0.00002177,-0.00000227,-0.000 00597,0.00003624,0.00009684,-0.00008050,-0.00002059,0.00002218,-0.0000 0500,-0.00051870,-0.00046468,0.00211310,-0.00000089,0.00000616,0.00001 426,-0.00000818,0.00002406,-0.00001888,-0.00058677,-0.00142753,-0.0001 0657,0.00002852,-0.00010187,0.00006026,0.00007891,-0.00000290,-0.00003 780,0.00001208,-0.00002531,0.00000068,0.00000123,0.00004437,-0.0000214 3,-0.00003230,0.00003377,-0.00000532,0.00060905,-0.00012852,0.00041789 ,0.00001887,-0.00000519,0.00001089,-0.00000716,-0.00000223,0.00000875, -0.00556267,0.00085368,0.01132831,-0.00000385,0.00000089,-0.00000442,- 0.00000760,-0.00000212,-0.00000083,0.00002691,-0.00001462,-0.00001184, 0.00037114,0.00151013,-0.00165033,0.00001828,0.00000155,0.00000286,-0. 01924296,-0.09432959,0.07153120,-0.00001526,0.00000581,0.00000820,0.02 917959,0.00854773,0.00839719,0.06750761,0.20155179,0.00187833,0.000122 78,-0.00022158,0.00003802,-0.00000601,0.00000964,0.00006774,0.00000934 ,0.00001725,0.00015786,-0.00007796,0.00004278,0.00005230,-0.00005009,0 .00002947,-0.00140887,0.00131051,-0.00293583,0.00002907,-0.00001670,-0 .00004182,0.00003562,-0.00005578,0.00002851,0.00200598,0.,-0.00047119, -0.00005397,0.00010854,0.00000364,-0.00014696,0.00002044,0.00006062,-0 .00004305,0.00004815,-0.00001133,-0.00000650,-0.00006135,0.00000933,0. 00011066,-0.00007781,0.00000159,-0.00044188,-0.00011112,-0.00157651,-0 .00003379,0.00000051,0.00000138,0.00001553,0.00000453,-0.00002377,0.01 685137,0.00929473,-0.01671800,0.00001476,0.00000308,0.00000609,0.00002 050,0.00000930,-0.00000285,-0.00006302,0.00003357,0.00002702,-0.002926 26,-0.00073460,0.00518694,-0.00005774,-0.00000913,-0.00000917,0.029595 96,0.08031494,-0.29986259,0.00001651,-0.00000075,-0.00001794,-0.071092 07,0.00184958,-0.02696833,0.04527315,-0.16040218,0.63980069,0.00029795 ,0.00009467,0.00122761,0.00001373,-0.00000242,0.00000295,0.00002530,0. 00000339,0.00000663,-0.00001154,-0.00004457,0.00005056,0.00002689,-0.0 0001846,0.00001075,-0.00320449,-0.00056733,0.00067357,0.00000820,-0.00 000048,-0.00001499,0.00001179,-0.00002303,0.00001455,-0.00137505,0.000 63475,-0.00297894,0.00004826,0.00007783,-0.00002970,-0.00013318,-0.000 10416,0.00011836,-0.00002351,0.00001959,0.00000318,-0.00000673,-0.0000 4318,0.00001483,0.00007745,-0.00002217,-0.00001339,0.00107813,0.000532 58,-0.00162084,-0.00001433,0.00000077,-0.00000012,0.00001060,0.0000032 6,-0.00001003,0.00299656,0.00120945,-0.00691096,0.00000514,0.00000124, 0.00000395,0.00000680,0.00000377,0.00000124,-0.00002712,0.00001435,0.0 0001146,0.00062660,-0.00043549,0.00092735,-0.00002096,-0.00000319,-0.0 0000417,-0.06045009,0.00199653,-0.03213376,0.00000999,-0.00000373,-0.0 0000646,-0.31373052,-0.07342831,0.11876573,-0.02340541,-0.01257160,0.0 3019315,0.75145420,-0.00000674,0.00018906,0.00022530,0.00000555,-0.000 00088,-0.00000263,0.00001375,0.00000202,0.00000324,0.00000030,-0.00001 857,0.00001797,0.00000839,-0.00000808,-0.00000010,-0.00001418,0.000631 00,-0.00017470,0.00000393,-0.00000069,-0.00000685,0.00000570,-0.000007 77,0.00000405,0.00246972,0.00195882,-0.00106317,0.00003582,0.00004758, -0.00000368,0.00004290,-0.00015953,-0.00005229,-0.00001034,0.00001150, 0.00000590,-0.00000075,-0.00002506,0.00000712,0.00000367,-0.00001659,- 0.00001597,0.00037447,-0.00001086,-0.00011052,-0.00000523,-0.00000104, 0.00000523,0.00000500,0.00000056,-0.00000529,0.00108881,0.00550043,0.0 0185660,0.00000198,0.00000136,0.00000086,0.00000431,0.00000304,-0.0000 0009,-0.00000979,0.00000471,0.00000435,0.00000782,-0.00035728,0.000346 19,-0.00001140,-0.00000235,-0.00000084,-0.01616760,0.01171907,-0.02524 990,0.00000230,-0.00000016,-0.00000239,-0.04899227,-0.08484607,0.05090 546,-0.01392466,-0.01433393,0.01839334,0.06399218,0.20048073,0.0000572 8,-0.00007225,-0.00059724,-0.00001644,0.00000398,0.00000744,-0.0000331 2,-0.00000460,-0.00000759,-0.00002091,0.00005277,-0.00003579,-0.000029 20,0.00002493,-0.00000373,0.00032160,0.00006227,0.00061988,-0.00001053 ,0.00000345,0.00002096,-0.00001572,0.00002444,-0.00001143,-0.00839638, -0.00178484,0.00327964,-0.00000886,-0.00009820,0.00002246,-0.00001174, 0.00002485,0.00010239,0.00003120,-0.00002087,-0.00001321,0.00000513,0. 00004691,-0.00001270,-0.00006174,0.00003656,0.00002782,-0.00102287,-0. 00062824,0.00058557,0.00001613,0.00000070,-0.00001291,-0.00001096,-0.0 0000134,0.00001186,-0.00628406,0.00182069,-0.00030699,-0.00000632,-0.0 0000220,-0.00000181,-0.00001011,-0.00000564,0.00000095,0.00002829,-0.0 0001420,-0.00001358,-0.00057342,0.00030253,-0.00131463,0.00002774,0.00 000485,0.00000247,0.02327713,-0.01716646,0.06644694,-0.00000818,0.0000 0143,0.00000688,0.04537293,0.04087371,-0.16429128,0.03422275,0.0187881 2,-0.04865793,0.05201995,-0.16389350,0.64267079,0.00168101,0.00030900, -0.00016722,0.00002422,-0.00000549,0.00001948,0.00003018,0.00000378,0. 00000889,0.00000742,-0.00006159,0.00007280,0.00002787,-0.00002407,0.00 001975,-0.00044080,0.00012563,0.00020028,0.00001227,-0.00000448,-0.000 01741,0.00001506,-0.00003193,0.00002163,0.00775198,0.00163274,-0.00219 461,-0.00001179,0.00007872,-0.00005672,-0.00007877,0.00002351,0.000008 11,-0.00002254,0.00002784,-0.00001411,-0.00001328,-0.00003082,0.000019 46,0.00006240,-0.00003500,0.00000132,0.00001129,-0.00026646,-0.0004671 4,-0.00002295,0.00000309,-0.00002119,0.00000882,0.00000219,-0.00001515 ,0.00372254,0.00119200,-0.00512511,0.00000587,0.00000020,0.00000680,0. 00001009,0.00000357,0.00000137,-0.00003670,0.00002014,0.00001465,-0.00 201317,-0.00069278,0.00240723,-0.00002584,-0.00000365,-0.00000581,0.03 356914,-0.02482991,0.08584869,0.00001386,-0.00000407,-0.00001013,-0.07 670041,-0.00885594,-0.00288709,-0.31101609,-0.04850781,0.04445147,0.04 233090,0.03026075,-0.07673935,0.68066590,0.00060887,-0.00046277,-0.000 05829,0.00000721,0.00000015,0.00000557,0.00001059,0.00000161,0.0000030 5,0.00002054,-0.00000898,0.00001931,0.00000725,-0.00000716,0.00000972, 0.00041420,0.00005055,-0.00041072,0.00000770,-0.00000141,-0.00000572,0 .00000662,-0.00000910,0.00000441,-0.00021960,0.00069029,0.00164568,-0. 00001052,0.00000924,-0.00000171,-0.00000780,-0.00004156,-0.00000274,-0 .00000638,0.00001082,-0.00000833,-0.00000037,-0.00000794,0.00000462,-0 .00000186,-0.00001022,-0.00000342,-0.00022366,0.00022852,-0.00004652,- 0.00000616,-0.00000007,-0.00000512,0.00000257,0.00000140,-0.00000356,0 .00092806,0.00599727,0.00259323,0.00000215,0.00000040,0.00000172,0.000 00322,0.00000160,-0.00000014,-0.00001101,0.00000574,0.00000423,-0.0012 4523,-0.00026225,0.00071607,-0.00000899,-0.00000161,-0.00000198,-0.006 89193,-0.00121822,0.01792022,0.00000141,0.00000029,-0.00000243,-0.0070 1675,-0.00639176,-0.00170759,-0.07254416,-0.08626490,0.04055408,0.0118 7941,0.00966707,0.00293618,0.07171292,0.21005391,-0.00009736,-0.000354 23,-0.00018025,-0.00000772,0.00000103,-0.00000112,-0.00001505,-0.00000 194,-0.00000396,-0.00005418,0.00001215,0.00000021,-0.00001198,0.000011 12,-0.00000679,-0.00088920,-0.00084530,0.00075976,-0.00000729,0.000005 78,0.00000948,-0.00000869,0.00001342,-0.00000667,0.00331232,0.00239493 ,-0.00459293,0.00002835,-0.00000953,-0.00001355,0.00003341,-0.00001406 ,-0.00001558,0.00001504,-0.00001087,0.00000359,-0.00000065,0.00000922, 0.00000173,-0.00001664,0.00001386,-0.00000693,0.00020590,0.00016461,0. 00044743,0.00000612,0.00000002,-0.00000309,-0.00000329,-0.00000068,0.0 0000485,-0.00328103,0.00320317,-0.00408740,-0.00000374,-0.00000050,-0. 00000107,-0.00000385,-0.00000132,0.00000146,0.00001422,-0.00000734,-0. 00000654,0.00138764,0.00043706,-0.00035406,0.00001266,0.00000153,0.000 00277,0.03149891,0.01064733,-0.01401092,-0.00000353,-0.00000203,0.0000 0651,-0.00695671,-0.00239780,-0.00234025,0.11739840,0.05039554,-0.1653 4961,-0.02254792,0.01011078,-0.03012218,0.00636193,-0.18780633,0.70446 119,-0.00193052,-0.00042472,-0.00024566,-0.00004779,0.00001057,-0.0000 1900,-0.00007371,-0.00000977,-0.00001952,-0.00006103,0.00013522,-0.000 13049,-0.00006352,0.00005779,-0.00003211,0.00004190,-0.00049084,0.0005 1134,-0.00002629,0.00001362,0.00004487,-0.00003606,0.00006686,-0.00004 018,-0.01259615,-0.00962349,0.01640010,0.00002478,-0.00018851,0.000074 62,0.00018976,0.00003367,-0.00001182,0.00005410,-0.00006308,0.00001612 ,0.00001890,0.00008860,-0.00003370,-0.00014643,0.00008651,0.00000919,- 0.00030875,-0.00003229,0.00115821,0.00004564,-0.00000377,0.00001446,-0 .00002170,-0.00000533,0.00003023,-0.00230699,-0.00076223,0.00268173,-0 .00001465,-0.00000250,-0.00001060,-0.00002307,-0.00001041,-0.00000028, 0.00007660,-0.00004111,-0.00003257,0.00153212,0.00071538,-0.00207269,0 .00006224,0.00000958,0.00001058,-0.01314033,0.01013178,-0.03342434,-0. 00002658,0.00000677,0.00002047,0.02799473,-0.00685330,0.02811877,-0.06 008930,-0.01673044,0.02408121,-0.11848980,-0.01542411,0.02419507,-0.25 799211,0.01785193,-0.13427367,0.68001671,-0.00031223,-0.00002758,-0.00 035582,-0.00001284,0.00000274,-0.00000204,-0.00002226,-0.00000303,-0.0 0000568,-0.00001209,0.00003774,-0.00003694,-0.00001873,0.00001642,-0.0 0000721,0.00056287,-0.00012838,0.00004744,-0.00000752,0.00000326,0.000 01345,-0.00001061,0.00001872,-0.00001082,-0.00958624,0.01589227,0.0035 5067,-0.00000942,-0.00006360,0.00001968,0.00005699,0.00003701,-0.00000 520,0.00001882,-0.00001953,0.00000028,0.00000474,0.00003078,-0.0000093 9,-0.00004658,0.00002476,0.00000818,-0.00040823,-0.00018947,0.00048691 ,0.00001239,-0.00000035,-0.00000046,-0.00000741,-0.00000129,0.00000903 ,-0.00086835,-0.00077775,0.00084430,-0.00000431,-0.00000116,-0.0000026 1,-0.00000679,-0.00000356,-0.00000015,0.00002172,-0.00001139,-0.000009 47,-0.00006635,0.00007823,-0.00039220,0.00001860,0.00000308,0.00000279 ,0.01072432,-0.00985186,0.01257380,-0.00000731,0.00000185,0.00000563,- 0.02588367,-0.00019268,0.01098315,0.00175190,0.01264040,-0.01509002,0. 00565152,-0.08948040,0.08383792,-0.00312291,-0.07031544,0.02314624,0.0 6759077,0.19974566,0.00011253,0.00014668,0.00090232,0.00002014,-0.0000 0472,-0.00000160,0.00003803,0.00000517,0.00000941,0.00001439,-0.000067 44,0.00005730,0.00003443,-0.00002876,0.00000899,-0.00129954,-0.0001588 6,-0.00005594,0.00001145,-0.00000442,-0.00002322,0.00001765,-0.0000307 7,0.00001745,0.01629659,0.00351265,0.01431545,0.00002756,0.00011585,-0 .00002971,-0.00009909,-0.00009007,0.00000719,-0.00003283,0.00002930,0. 00000662,-0.00000811,-0.00005828,0.00001725,0.00009092,-0.00004313,-0. 00001964,0.00098502,0.00049505,-0.00103401,-0.00001997,0.00000014,0.00 000706,0.00001409,0.00000286,-0.00001493,0.00187144,0.00019829,-0.0020 2295,0.00000741,0.00000234,0.00000391,0.00001116,0.00000632,0.00000028 ,-0.00003581,0.00001845,0.00001610,0.00087654,-0.00028841,0.00041896,- 0.00003138,-0.00000522,-0.00000442,-0.03405457,0.01249521,-0.05787502, 0.00001234,-0.00000341,-0.00000912,0.08447967,0.01926545,-0.01447629,- 0.03227557,-0.02260449,0.06185920,-0.03837959,0.07574684,-0.30385666,- 0.07159917,0.03134372,-0.18679127,0.01721100,-0.16078808,0.62658864,0. 00114607,0.00029168,0.00036078,0.00004489,-0.00000846,0.00001475,0.000 07971,0.00001083,0.00002013,0.00006890,-0.00010316,0.00009774,0.000060 91,-0.00005651,0.00003046,-0.00024086,0.00015469,-0.00025969,0.0000326 1,-0.00001171,-0.00004501,0.00003947,-0.00006267,0.00003199,-1.0078697 5,-0.28048770,0.45287682,-0.00002215,0.00015862,-0.00005035,-0.0001360 1,-0.00005660,-0.00001258,-0.00006081,0.00005864,-0.00001168,-0.000012 94,-0.00007781,0.00002823,0.00012295,-0.00007179,-0.00001267,0.0004963 2,0.00018107,-0.00078293,-0.00004388,0.00000156,-0.00000833,0.00001798 ,0.00000365,-0.00002666,0.00110951,0.00049439,-0.00166661,0.00001612,0 .00000278,0.00000978,0.00002373,0.00001044,-0.00000303,-0.00007203,0.0 0003921,0.00002890,-0.00047645,-0.00041700,0.00115788,-0.00007004,-0.0 0001089,-0.00001120,-0.00371238,-0.00020593,0.00009141,0.00001650,-0.0 0000056,-0.00001778,0.00861338,0.00025939,-0.00009929,-0.00056144,0.00 168474,-0.00897701,-0.00916095,-0.00845241,0.02140483,-0.04578808,-0.0 1014864,0.01169292,-0.24569469,-0.04927900,0.07325589,1.30052644,0.000 32030,0.00003991,0.00010059,0.00001316,-0.00000328,0.00000341,0.000023 23,0.00000290,0.00000577,0.00001950,-0.00003503,0.00002703,0.00001848, -0.00001815,0.00000844,-0.00011295,0.00013308,-0.00007984,0.00000835,- 0.00000529,-0.00001442,0.00001135,-0.00002049,0.00001073,-0.28049169,- 0.12162232,0.13060990,-0.00000974,0.00005057,-0.00001841,-0.00005052,0 .00001187,0.00000172,-0.00001790,0.00001881,-0.00000309,-0.00000415,-0 .00002352,0.00000745,0.00003996,-0.00002259,-0.00000041,0.00016686,-0. 00000524,-0.00030266,-0.00001305,0.00000098,-0.00000137,0.00000539,0.0 0000026,-0.00000813,0.00053377,-0.00094423,-0.00087833,0.00000481,0.00 000040,0.00000269,0.00000691,0.00000262,-0.00000101,-0.00002232,0.0000 1254,0.00000924,-0.00005096,-0.00001810,0.00036675,-0.00002041,-0.0000 0276,-0.00000312,-0.00039902,-0.00137582,0.00083204,0.00000649,-0.0000 0028,-0.00000644,0.00096867,0.00646691,0.00444356,0.00104197,0.0079156 8,0.00059692,-0.01352644,-0.00412866,0.00855394,-0.00516795,0.00111068 ,-0.00323570,-0.04917361,-0.07618588,0.02996175,0.34479180,0.19480191, -0.00060930,-0.00017270,-0.00003324,-0.00002191,0.00000379,-0.00000734 ,-0.00003923,-0.00000540,-0.00000993,-0.00004249,0.00004728,-0.0000446 0,-0.00002923,0.00002755,-0.00001548,-0.00006000,-0.00016236,0.0002221 4,-0.00001686,0.00000620,0.00002201,-0.00001981,0.00003032,-0.00001502 ,0.45288532,0.13061629,-0.25029178,0.00001909,-0.00007040,0.00001853,0 .00006012,0.00002827,0.00001134,0.00002969,-0.00002829,0.00000670,0.00 000580,0.00003517,-0.00001255,-0.00005368,0.00003512,0.00000448,-0.000 07390,-0.00005288,0.00033872,0.00002115,-0.00000044,0.00000389,-0.0000 0840,-0.00000173,0.00001274,-0.00038259,-0.00056717,0.00081579,-0.0000 0802,-0.00000146,-0.00000465,-0.00001160,-0.00000513,0.00000183,0.0000 3479,-0.00001885,-0.00001398,0.00026407,0.00021801,-0.00059371,0.00003 449,0.00000544,0.00000561,-0.00002246,0.00069484,-0.00336654,-0.000007 24,-0.00000050,0.00000887,-0.00279484,0.00405973,-0.00552243,-0.006403 11,0.00113100,0.00218749,0.03697254,0.01061146,-0.01658613,-0.00372419 ,-0.00530749,0.01519081,0.07309230,0.02987772,-0.11982386,-0.54918155, -0.16854164,0.37728853,-0.00045514,-0.00007703,-0.00107959,-0.00254165 ,0.00096613,0.00199431,0.00011394,0.00001149,0.00004753,-0.00044087,0. 00390455,-0.00150428,0.00005165,-0.00012732,-0.00015156,-0.00480089,-0 .00115125,-0.00378884,-0.00007533,0.00009167,0.00004098,-0.00004554,-0 .00002185,0.00003241,-0.00001867,-0.00000569,0.00000894,0.00705679,0.0 0423029,-0.00900939,-0.14476249,-0.06549493,0.10923087,0.00010785,-0.0 0024547,0.00010189,0.00046882,0.00007701,-0.00064796,0.00013023,0.0007 5430,0.00024709,-0.01846722,-0.01183695,0.02262993,-0.00142992,0.00112 729,-0.00175000,-0.00022205,0.00012019,0.00003787,-0.00030494,0.000182 28,0.00086282,-0.00002395,-0.00023982,0.00011984,0.00014609,-0.0000126 5,0.00002046,-0.00003340,0.00004538,0.00002030,-0.00066289,-0.00008264 ,0.00030216,-0.00011059,0.00005245,0.00004151,-0.00026606,0.00009294,- 0.00046269,0.00005168,-0.00002562,0.00000492,-0.00011445,-0.00006087,0 .00011419,0.00003315,-0.00000170,0.00001423,-0.00003597,0.00001088,-0. 00005267,0.00000163,-0.00000250,-0.00000610,-0.00001590,-0.00000471,0. 00001161,0.00002121,0.00000791,-0.00001154,0.16457127,0.00005449,0.000 58643,-0.00040235,-0.00046047,0.00031610,-0.00181220,-0.00021886,-0.00 000926,-0.00007873,0.00239724,-0.00710570,0.00234332,0.00027439,0.0002 4431,-0.00017703,-0.00085607,0.00065790,-0.00026207,-0.00001921,-0.000 11406,-0.00008856,0.00008346,0.00007153,-0.00008480,-0.00000193,-0.000 00028,0.00000129,-0.01728343,-0.01066333,0.01894153,-0.06403376,-0.089 80818,0.07369926,-0.00067921,0.00041571,0.00079997,-0.00061618,0.00082 858,-0.00081527,0.01389165,0.00847840,-0.01638914,-0.00079078,-0.00281 412,0.00272699,0.00145308,-0.00062218,0.00263983,0.00034185,0.00010782 ,0.00038251,0.00016531,0.00049060,0.00015393,0.00011372,0.00017142,-0. 00020896,-0.00035043,-0.00009452,-0.00005759,0.00012762,-0.00012758,-0 .00001004,-0.00025881,-0.00021408,0.00016036,0.00023641,0.00001827,-0. 00015861,-0.00001790,-0.00002793,-0.00007260,-0.00009115,0.00009100,-0 .00006661,-0.00000862,-0.00001965,0.00000738,0.00001184,0.00001012,0.0 0000438,-0.00000747,0.00000561,-0.00000277,-0.00000388,0.00000028,-0.0 0000177,0.00000179,0.00000007,0.00000027,0.00000144,-0.00000055,-0.000 00145,0.06706348,0.10077929,-0.00087317,-0.00000327,0.00074957,0.00219 397,-0.00118768,-0.00053681,0.00006879,-0.00000347,0.00001230,-0.00086 299,0.00277102,-0.00012926,-0.00007592,0.00007525,0.00007509,-0.002427 79,-0.00011072,-0.00134273,-0.00005220,0.00010019,0.00004572,-0.000079 89,0.00001702,-0.00000156,-0.00000714,-0.00000206,0.00000431,0.0052602 8,0.00249193,-0.00704946,0.11160966,0.07701415,-0.17711646,-0.00022002 ,-0.00048956,0.00003294,0.00016377,0.00020458,0.00022236,0.01471840,0. 00888490,-0.01854588,-0.01099353,-0.00712422,0.01023409,-0.00076748,0. 00046227,-0.00044345,-0.00025000,-0.00004647,-0.00024135,-0.00048399,0 .00006374,0.00080412,-0.00018689,-0.00001190,-0.00009289,0.00022380,0. 00007100,-0.00001924,0.00003097,0.00001942,-0.00000448,0.00017832,-0.0 0012172,-0.00054635,-0.00010596,-0.00006969,0.00017558,-0.00018091,0.0 0007439,-0.00021734,0.00001289,-0.00001607,0.00004789,-0.00004999,-0.0 0003439,0.00005186,0.00000602,0.00000772,-0.00000202,-0.00001274,0.000 00460,-0.00002833,0.00000307,-0.00000303,-0.00000053,-0.00000758,-0.00 000304,0.00000781,0.00001005,0.00000254,-0.00000462,-0.11636828,-0.079 65740,0.19510043,0.00018771,0.00063862,0.00013007,-0.00011205,-0.00009 995,-0.00006916,-0.00008163,-0.00001116,-0.00002333,0.00134557,0.00131 506,0.00109712,-0.02175389,0.00363519,0.00083555,0.00032780,0.00053771 ,0.00022254,0.00127958,-0.00190342,0.00117988,0.00003043,0.00179420,-0 .00079762,-0.00000837,-0.00000280,0.00000404,-0.00332563,-0.00248001,0 .00043130,-0.00008218,-0.00024967,-0.00049967,-0.29690911,-0.07898573, -0.01822745,0.00037081,-0.00026000,-0.00033031,0.00005096,-0.00012020, 0.00005538,-0.00053353,0.00153032,0.00009121,0.00020404,0.00014417,0.0 0006687,0.00006972,-0.00012648,0.00024756,-0.00017548,-0.00025937,-0.0 0023601,-0.00004273,0.00002805,-0.00002386,-0.00003438,-0.00001699,-0. 00005290,0.00137307,-0.00111912,-0.00310105,-0.00009131,-0.00029826,0. 00001961,0.00009724,0.00000998,0.00000450,0.00003646,0.00000467,-0.000 02464,-0.00111886,0.00089591,0.00072915,-0.00002113,-0.00000075,0.0000 0234,-0.00001542,0.00000439,0.00002058,0.00000819,0.00000065,-0.000007 36,0.00000854,-0.00000002,-0.00000311,-0.00001591,-0.00000454,0.000008 40,0.00001238,0.00000452,-0.00000546,-0.00001029,0.00012660,-0.0000054 1,0.32447275,0.00013808,-0.00040310,0.00029875,-0.00060862,-0.00054283 ,0.00000543,-0.00046843,-0.00009426,-0.00011359,0.00117843,0.00163097, 0.00277790,0.03918428,0.00069800,0.00066934,0.00035817,0.00050728,-0.0 0016008,-0.00125689,0.00269945,-0.00191593,0.00075384,-0.00345552,0.00 063157,-0.00003697,-0.00001166,0.00001778,-0.02171014,-0.00651985,-0.0 0126092,-0.00070360,0.00059785,0.00012333,-0.08582829,-0.07295264,-0.0 0398582,0.00145264,-0.00210808,-0.00327874,0.00031832,-0.00001136,-0.0 0009496,-0.00015957,-0.00198183,0.00034757,0.00033360,0.00027303,0.000 10894,-0.00077310,-0.00032610,0.00035298,0.00036685,-0.00005824,0.0000 7772,-0.00012069,0.00014952,-0.00004762,-0.00026060,0.00020555,-0.0001 6667,-0.00092701,0.00067675,0.00408774,-0.00002109,-0.00001136,-0.0000 5583,0.00037602,0.00006464,-0.00002983,0.00014689,0.00006608,-0.000094 55,0.00158023,-0.00041823,-0.00127381,-0.00008374,-0.00002503,0.000027 80,-0.00006302,-0.00003172,0.00005003,0.00002018,0.00000640,-0.0000227 4,0.00002790,0.00000782,-0.00001093,-0.00006529,-0.00001660,0.00002934 ,0.00005223,0.00001595,-0.00002558,0.00006007,0.00004787,-0.00009382,0 .07716442,0.08406986,0.00024836,0.00021999,-0.00034510,0.00150383,0.00 074082,0.00101739,-0.00030946,-0.00007349,-0.00005307,-0.00018443,0.00 087207,0.00344242,-0.00686501,0.00061841,0.00042674,0.00017944,0.00032 217,-0.00021633,0.00015573,-0.00071156,0.00053610,-0.00022569,0.000709 94,-0.00071746,0.00000165,0.00000088,-0.00000177,-0.02404316,-0.010575 11,-0.00516984,0.00002974,0.00086252,0.00001164,-0.01512895,-0.0025964 2,-0.05025093,0.00087488,-0.00296152,-0.00317725,0.00005219,-0.0000053 0,0.00000319,-0.00009682,-0.00031313,0.00106614,-0.00045264,0.00047503 ,-0.00163695,-0.00084649,-0.00025161,0.00018619,0.00020356,0.00006722, 0.00009268,0.00002407,0.00001046,0.00010736,-0.00021364,0.00027606,-0. 00005763,0.00081985,-0.00097684,-0.00038370,-0.00011810,-0.00020568,-0 .00004809,0.00023616,0.00004874,-0.00007112,-0.00004517,0.00000541,0.0 0000472,-0.00080425,0.00010191,0.00036887,0.00000676,-0.00000307,0.000 00355,0.00003079,0.00000679,-0.00000465,-0.00000813,0.00000115,-0.0000 0408,-0.00001472,-0.00000173,-0.00000306,0.00001289,0.00000206,-0.0000 0141,-0.00000569,-0.00000162,0.00000143,0.00000046,0.00006455,0.000029 08,0.02004170,0.00611820,0.05081501,0.00003032,0.00040908,-0.00027256, -0.00331963,-0.00316123,0.00216033,0.00019250,0.00002423,0.00008342,0. 00132818,0.00028359,0.00079750,0.00584638,0.01167321,-0.02290206,-0.00 014171,0.00016614,-0.00020588,-0.00261022,0.00253530,0.00075974,0.0001 0435,-0.00040983,0.00000742,0.00002540,0.00000772,-0.00001267,-0.00012 166,0.00146418,-0.00376176,0.00015593,0.00028415,0.00070572,-0.0781567 1,-0.03656332,0.08302254,0.00021298,0.00000347,0.00044737,-0.00017780, 0.00014045,-0.00013708,0.00003709,-0.00026854,0.00083808,-0.00073853,0 .00035369,-0.00253343,-0.00015569,0.00007091,0.00000016,0.00024354,0.0 0013127,0.00005494,0.00003937,-0.00002231,0.00033908,0.00015379,-0.000 00455,0.00006060,0.00063612,0.00048642,-0.00093268,-0.00018922,-0.0002 9027,-0.00011175,-0.00015457,-0.00005545,-0.00003216,-0.00014416,0.000 00140,0.00004094,0.00029141,0.00111755,-0.00106314,0.00005360,0.000008 04,-0.00001265,0.00006763,0.00002139,-0.00003559,-0.00002171,-0.000002 37,0.00000985,-0.00002908,-0.00000905,0.00000284,0.00005142,0.00001301 ,-0.00001999,-0.00003841,-0.00001161,0.00001765,0.00016696,-0.00000787 ,0.00003904,-0.00524206,-0.01029711,0.02549803,0.08256953,0.00053799,- 0.00063829,0.00010299,-0.00275225,-0.00263600,0.00141673,0.00003544,0. 00000801,0.00004386,0.00098253,-0.00231501,-0.00756659,-0.00980392,-0. 01589982,0.02878138,-0.00001949,-0.00001908,0.00004689,0.00481614,-0.0 0277643,-0.00107966,-0.00007246,-0.00005584,-0.00038792,-0.00000513,-0 .00000181,0.00000233,0.00754066,0.01226885,-0.01434435,0.00069176,0.00 075026,-0.00048446,-0.03020551,-0.09034459,0.08989615,-0.00012031,-0.0 0011517,0.00099272,-0.00016872,0.00001539,0.00019592,0.00010796,0.0000 3238,-0.00009338,-0.00056190,0.00037371,-0.00200093,-0.00014687,0.0000 8718,-0.00006988,-0.00012369,-0.00001521,-0.00005394,-0.00001770,-0.00 004289,0.00032775,0.00007844,-0.00000395,0.00008727,-0.00089537,0.0008 1107,0.00055422,0.00003668,0.00003746,0.00014532,-0.00003004,-0.000027 55,-0.00002333,0.00003881,-0.00001181,-0.00000259,-0.00039501,-0.00076 805,0.00178693,-0.00001464,-0.00000267,0.00000660,-0.00002341,-0.00000 592,0.00000369,0.00000513,0.00000164,-0.00000417,0.00000421,0.00000086 ,0.00000280,-0.00001087,-0.00000315,0.00000653,0.00000802,0.00000223,- 0.00000344,-0.00015810,-0.00066288,-0.00002203,-0.00188122,-0.00283495 ,0.00652013,0.03122811,0.10618982,-0.00005903,-0.00006412,0.00002208,0 .00293691,0.00158210,0.00154739,0.00008157,0.00002039,0.00005729,0.000 14350,-0.00253235,-0.00573811,0.00093875,0.00240998,-0.00499141,-0.000 17363,0.00005332,0.00001102,-0.00057944,0.00017145,0.00122782,-0.00042 341,0.00025125,-0.00024749,-0.00000905,-0.00000295,0.00000441,0.008227 30,0.01053866,-0.01519183,-0.00004574,0.00128341,0.00059399,0.07325499 ,0.09666121,-0.26357457,-0.00007201,-0.00036000,0.00089317,-0.00022910 ,-0.00009899,-0.00003423,0.00038137,-0.00030627,0.00011403,-0.00123817 ,-0.00004086,-0.00253186,-0.00020394,0.00012323,-0.00016076,-0.0000243 4,-0.00002634,0.00006520,0.00000460,-0.00007336,0.00026620,0.00015501, -0.00000504,0.00010793,0.00065403,-0.00102837,0.00068334,0.00000487,0. 00014433,-0.00004025,-0.00009935,-0.00003395,0.00001876,0.00004868,-0. 00000486,-0.00002796,0.00048999,0.00000667,0.00001903,-0.00001957,-0.0 0000526,0.00000649,-0.00002350,-0.00000924,0.00001042,0.00000658,0.000 00099,-0.00000290,0.00001202,0.00000377,-0.00000143,-0.00001890,-0.000 00479,0.00000609,0.00001380,0.00000449,-0.00000626,0.00008952,-0.00073 491,0.00017719,-0.00110239,-0.00250439,0.00474279,-0.08290519,-0.10503 757,0.28084938,0.00006706,-0.00004843,0.00028935,-0.00002729,0.0000190 5,0.00002985,-0.00002538,0.00000089,-0.00001513,0.00039897,-0.00062773 ,-0.00035915,-0.00003637,0.00001395,0.00005638,-0.00000268,-0.00027362 ,-0.00056484,0.00005700,-0.00013629,-0.00004944,0.00004972,-0.00000054 ,-0.00002498,0.00001155,0.00000398,-0.00000580,-0.00043743,-0.00094040 ,0.00151697,-0.00136380,0.00044911,0.00095857,0.00007529,0.00011041,-0 .00009280,-0.00020986,0.00020433,-0.00009538,-0.15385268,-0.06702234,0 .11971463,-0.00001432,0.00073696,-0.00065651,0.00011912,0.00002066,-0. 00001993,0.00000604,0.00004077,0.00019309,-0.00004571,-0.00001236,-0.0 0012599,0.00004983,0.00001990,-0.00004190,0.00000846,-0.00002015,-0.00 001824,0.00000490,-0.00000661,0.00000123,-0.00001098,0.00002504,0.0000 8774,0.00002275,-0.00000792,0.00000124,0.00000157,-0.00002519,0.000046 49,-0.00003083,0.00002848,-0.00002512,0.00002032,0.00000706,-0.0000114 5,-0.00000713,0.00001511,-0.00001618,0.00000022,-0.00000175,0.00000655 ,-0.00000654,-0.00000270,0.00000970,0.00001387,0.00000307,-0.00000626, -0.00001459,-0.00000520,0.00000816,0.00081990,0.00005486,-0.00022410,0 .00000575,0.00000322,0.00001267,0.00000592,-0.00003604,-0.00007312,0.1 6111361,0.00009246,0.00005369,0.00010403,0.00024474,-0.00012252,0.0000 7796,-0.00000448,-0.00000363,0.00000255,0.00020625,-0.00191153,0.00023 684,-0.00002645,0.00003344,0.00002963,0.00006820,-0.00044454,-0.000350 52,-0.00003455,0.00008160,0.00005353,-0.00004805,0.00000324,0.00001378 ,-0.00000359,-0.00000273,0.00000112,0.00073014,0.00136606,-0.00017577, 0.01369056,0.00834199,-0.01612159,-0.00024351,0.00000831,0.00009462,-0 .00003307,-0.00011428,0.00018767,-0.06886686,-0.08973646,0.07953661,0. 00038640,0.00077347,0.00060590,-0.00015888,0.00009094,-0.00027052,-0.0 0004331,0.00002297,-0.00003501,-0.00016751,-0.00003618,-0.00004873,-0. 00004225,-0.00001171,0.00002482,0.00004829,0.00002853,0.00002384,0.000 00715,0.00000801,-0.00000792,-0.00001947,0.00007338,0.00008084,-0.0000 0531,-0.00001006,0.00004100,0.00002783,-0.00002432,-0.00000658,0.00002 809,-0.00003154,0.00003230,-0.00001063,-0.00000355,0.00000564,-0.00002 832,-0.00000539,-0.00000525,0.00000472,0.00000109,-0.00000205,0.000008 64,-0.00000244,0.00000443,-0.00000799,-0.00000184,0.00000267,0.0000062 8,0.00000334,-0.00000158,0.00011003,-0.00266621,-0.00361970,-0.0000158 4,-0.00003384,-0.00003095,-0.00000981,0.00016194,0.00012514,0.07329308 ,0.09604103,0.00011469,0.00000331,0.00032007,0.00031034,-0.00014540,0. 00013253,0.00002339,0.00000601,0.00001174,-0.00062792,0.00107560,0.000 73883,-0.00001696,-0.00007425,-0.00005142,0.00028965,0.00013954,0.0004 6421,-0.00004315,0.00010572,0.00001990,-0.00002238,-0.00003271,0.00005 092,0.00001271,0.00000407,-0.00000660,0.00021034,0.00173381,-0.0008257 4,0.01573857,0.00857291,-0.02034204,-0.00000374,0.00002846,0.00001681, -0.00008756,-0.00016544,0.00000176,0.11744912,0.07627125,-0.18098172,0 .00200713,0.00089942,-0.00009049,-0.00022390,0.00008325,-0.00032603,0. 00004571,-0.00001442,-0.00004302,-0.00085689,0.00004268,0.00001371,0.0 0001346,0.00000568,0.00003416,0.00004990,-0.00000219,0.00002879,-0.000 05311,0.00003157,0.00000875,0.00013372,0.00003422,0.00031001,-0.000023 97,-0.00002148,0.00000328,0.00000762,-0.00002322,0.00003108,0.00005074 ,-0.00003955,0.00002330,0.00000492,0.00000954,-0.00001739,-0.00000466, 0.00001396,-0.00002292,0.00001177,-0.00000097,0.00000159,-0.00000868,- 0.00000302,0.00001372,0.00001695,0.00000148,0.00000020,-0.00001428,-0. 00000524,0.00000973,-0.00036433,-0.00379941,-0.00306794,-0.00001473,-0 .00006040,-0.00001777,-0.00000562,0.00007248,0.00012398,-0.13018114,-0 .08089872,0.19761351,0.00004959,-0.00015711,0.00020760,0.00004264,-0.0 0007351,0.00017323,-0.00002084,-0.00000731,-0.00002701,0.00007536,-0.0 0040784,0.00016593,0.00002245,-0.00001822,-0.00000919,0.00033001,0.000 06176,-0.00055245,0.00001425,-0.00001449,-0.00002099,0.00002957,-0.000 03109,0.00002491,-0.00001664,-0.00000511,0.00000822,-0.00039409,0.0002 3634,-0.00062771,0.00374152,0.00071347,0.00212680,0.00001742,-0.000137 53,0.00008965,-0.00083379,0.00139356,0.00080225,-0.27660264,-0.0363715 0,-0.09911032,-0.00013260,0.00050202,0.00048470,0.00047513,0.00038452, -0.00030930,-0.00072815,0.00069737,0.00002840,0.00018754,-0.00009790,- 0.00010467,-0.00024819,-0.00009940,-0.00025438,0.00037702,0.00013631,- 0.00005038,-0.00002199,0.00000830,0.00000986,-0.00010319,-0.00002304,- 0.00010766,-0.00011983,-0.00013680,0.00037194,0.00003457,0.00001144,-0 .00003455,0.00001527,-0.00001353,-0.00001899,-0.00002586,-0.00000764,0 .00001327,-0.00001510,-0.00001281,0.00002178,0.00000334,0.00000413,-0. 00000733,0.00001126,0.00000280,-0.00000812,-0.00002344,-0.00000584,0.0 0000867,0.00002173,0.00000707,-0.00001150,0.00035964,-0.00040637,-0.00 033756,-0.00000120,0.00000151,-0.00000321,0.00000411,0.00000485,0.0000 1164,-0.01512935,-0.00076809,-0.00847187,0.29719648,-0.00052872,-0.000 26286,-0.00033450,0.00013589,-0.00007445,0.00037780,-0.00037363,-0.000 05349,-0.00007763,0.00031267,0.00009438,0.00019263,0.00003159,0.000090 57,0.00003836,-0.00032719,0.00024705,-0.00008128,0.00000052,0.00000677 ,0.00005003,-0.00001937,0.00002420,-0.00001650,-0.00002737,-0.00000837 ,0.00001326,-0.00122706,0.00033316,-0.00006526,-0.01903235,-0.00393299 ,-0.00721056,0.00007953,0.00017307,-0.00007961,0.00048926,-0.00079010, -0.00040938,-0.03430596,-0.05304522,-0.01407915,0.00116443,-0.00164726 ,-0.00270946,0.00027952,0.00012656,-0.00067997,0.00060036,-0.00040578, 0.00034849,0.00014720,-0.00010399,-0.00020377,-0.00014083,-0.00006442, -0.00003579,0.00006001,0.00005610,0.00013574,0.00006153,-0.00003238,-0 .00002224,-0.00043340,-0.00002373,-0.00035349,0.00032798,-0.00000016,0 .00009393,0.00010387,0.00004985,-0.00007404,-0.00000748,-0.00001334,0. 00001126,-0.00007157,-0.00001900,0.00001763,-0.00004552,-0.00002128,0. 00003868,0.00001512,0.00000484,-0.00001676,0.00001951,0.00000396,-0.00 000742,-0.00004705,-0.00001354,0.00002338,0.00003829,0.00001216,-0.000 01819,0.00031456,0.00062243,0.00050330,0.00001908,0.00010401,0.0000645 7,-0.00004171,0.00002462,0.00000782,-0.01076095,-0.00222925,-0.0061053 3,0.03695890,0.05473670,-0.00037865,-0.00028943,-0.00040010,0.00003737 ,-0.00003857,0.00019045,-0.00019188,-0.00002214,-0.00006006,-0.0000079 0,-0.00025506,0.00006180,0.00003066,0.00005139,0.00002029,0.00048675,0 .00012201,0.00040151,0.00001844,0.00000022,0.00001149,0.00001221,-0.00 000903,-0.00000094,-0.00003940,-0.00001166,0.00001864,-0.00066205,0.00 071160,0.00054845,-0.02377695,-0.00361424,-0.01134069,0.00002470,0.000 17310,-0.00007676,-0.00013111,-0.00003411,0.00035435,-0.09761654,-0.01 451107,-0.09033929,0.00186706,-0.00333088,-0.00283182,0.00040067,0.000 21554,-0.00046181,0.00003182,0.00022042,0.00036757,-0.00035527,0.00018 984,-0.00049079,-0.00003067,0.00002438,-0.00009284,-0.00000406,-0.0000 5272,0.00000715,0.00002196,-0.00000477,0.00000935,-0.00078075,-0.00004 770,-0.00007463,0.00012727,-0.00003225,0.00011234,0.00018990,0.0000934 4,-0.00013104,-0.00000471,-0.00001035,-0.00000293,-0.00012539,-0.00003 403,0.00002188,-0.00006886,-0.00001783,0.00004983,0.00003514,0.0000077 2,-0.00003362,0.00002561,0.00000361,-0.00000499,-0.00006536,-0.0000231 4,0.00004236,0.00005689,0.00001811,-0.00002487,-0.00013351,0.00081664, 0.00070648,0.00000988,0.00009600,0.00003792,-0.00004834,0.00000898,-0. 00000721,0.02064161,0.00179869,0.01113343,0.10824620,0.01946585,0.0964 8557,0.00010084,0.00004965,0.00014896,0.00003729,-0.00006269,0.0001917 6,-0.00017730,-0.00002625,-0.00004656,0.00032559,-0.00048088,-0.000238 77,0.00000492,0.00013918,0.00007104,0.00016266,0.00014898,0.00006997,0 .00002469,-0.00005911,0.00003559,-0.00000132,0.00003790,-0.00005131,0. 00000903,0.00000279,-0.00000412,-0.00010261,-0.00032495,0.00086069,-0. 00222785,0.00069445,-0.00047206,0.00002221,0.00006968,-0.00017812,0.00 000007,0.00034887,0.00020587,-0.08439598,0.08919786,-0.03047878,0.0001 7772,-0.00097431,-0.00016157,0.00030725,0.00020006,-0.00038584,-0.0000 8115,0.00005811,0.00025071,-0.00005557,0.00012431,0.00000924,-0.000129 64,-0.00003955,-0.00007705,0.00009396,0.00007190,0.00002042,0.00009749 ,-0.00003558,-0.00001245,0.00009932,0.00000567,0.00006516,0.00012886,- 0.00001824,0.00014096,-0.00002234,-0.00000317,0.00002710,-0.00005248,0 .00001994,0.00000069,0.00001815,0.00000211,-0.00000806,0.00001257,0.00 000435,-0.00000694,-0.00000485,-0.00000212,0.00000548,-0.00000687,0.00 000041,0.00000274,0.00001203,0.00000281,-0.00000651,-0.00001247,-0.000 00381,0.00000573,-0.00008391,0.00014991,-0.00019074,0.00000467,0.00004 140,0.00006391,-0.00000780,-0.00000734,-0.00002779,0.00838022,-0.01825 348,0.00475570,-0.00872775,0.02634084,-0.00768786,0.08605654,-0.000194 71,-0.00000907,-0.00023636,0.00006485,0.00000088,-0.00006145,0.0001587 9,0.00002573,0.00003313,0.00022645,-0.00018708,-0.00014141,0.00011551, -0.00056231,-0.00028912,-0.00075812,0.00023960,0.00016717,0.00004605,0 .00002926,-0.00019424,0.00014770,-0.00018270,0.00015591,0.00000363,0.0 0000273,-0.00000172,-0.00077131,-0.00089487,-0.00350916,0.00623191,-0. 01700198,0.00566384,0.00049701,-0.00030457,0.00082584,-0.00050440,0.00 006853,-0.00009645,0.08835551,-0.26307891,0.07418814,0.00128451,0.0002 0310,0.00054799,0.00000433,0.00001910,0.00009969,-0.00001256,0.0000542 4,-0.00004612,-0.00005261,-0.00008699,0.00002469,0.00000523,0.00000407 ,-0.00004361,0.00010172,0.00004517,-0.00000897,-0.00030396,0.00007955, 0.00009877,0.00008496,-0.00005356,-0.00008472,-0.00012801,-0.00003933, 0.00003938,-0.00001452,-0.00000167,-0.00000084,0.00011510,-0.00004253, -0.00008823,0.00000078,0.00000304,0.00000219,0.00000660,0.00000473,0.0 0000220,-0.00000340,0.00000096,0.00000036,-0.00000415,0.00000185,0.000 00163,0.00000333,0.00000065,-0.00000130,-0.00000521,-0.00000315,0.0000 0186,0.00001599,0.00082245,0.00013415,-0.00002651,-0.00003374,-0.00002 172,0.00004442,0.00000307,0.00001660,0.00474636,-0.00949455,0.00239778 ,-0.00218782,0.00611295,-0.00179528,-0.09731739,0.28413903,0.00006136, 0.00023217,0.00010611,0.00002913,0.00000970,0.00004339,0.00002827,0.00 000484,0.00000523,-0.00035511,0.00107130,0.00052678,0.00019103,-0.0006 7625,-0.00049196,-0.00007035,0.00021491,0.00006044,-0.00003308,0.00016 297,-0.00012956,0.00011805,-0.00019077,0.00020685,0.00001145,0.0000027 8,-0.00000566,-0.00028350,-0.00274677,-0.00573775,0.00999235,-0.025809 83,0.00676359,0.00069757,-0.00075350,0.00098505,-0.00054178,0.00002521 ,-0.00011351,-0.03114976,0.07637309,-0.07236775,0.00084157,-0.00049828 ,0.00078857,0.00009007,0.00006219,-0.00006533,-0.00002377,0.00010804,- 0.00001002,-0.00001263,-0.00005072,0.00017730,-0.00006731,-0.00001176, -0.00005817,0.00012207,0.00006018,0.00003131,-0.00030822,0.00006596,0. 00009458,0.00016857,0.00000426,-0.00000102,-0.00002781,-0.00003857,0.0 0009504,-0.00005337,-0.00002123,0.00001774,0.00016981,-0.00008571,-0.0 0006793,0.00002646,0.00000830,-0.00000298,0.00001304,0.00000607,-0.000 01646,-0.00000879,-0.00000347,0.00000706,-0.00000488,-0.00000249,0.000 00344,0.00001878,0.00000673,-0.00001101,-0.00001587,-0.00000464,0.0000 0778,0.00014675,0.00082032,0.00123386,-0.00003766,-0.00000669,0.000005 95,0.00005204,0.00001710,0.00005599,-0.01046879,0.01834151,-0.00589770 ,-0.00267769,0.01095951,-0.00426793,0.03331014,-0.07759785,0.07779902, -0.00001590,-0.00002859,-0.00007480,-0.00010289,0.00005535,-0.00060233 ,0.00047084,0.00007425,0.00007374,-0.05201246,0.13034080,0.00016100,-0 .00078960,-0.00098088,0.00320622,-0.00024301,-0.00009959,-0.00000516,- 0.00178821,-0.00175216,-0.00044048,0.00158551,0.00110652,-0.00162295,0 .00001435,0.00000090,-0.00000432,0.00258110,-0.02404540,0.00424322,-0. 00149678,-0.00065081,0.00214799,0.00158279,-0.00032035,0.00175705,0.00 008345,-0.00100873,0.00106963,-0.00004279,0.00032393,0.00010346,0.0001 6878,0.00004907,0.00025403,-0.00074711,0.00012149,0.00077866,-0.000363 59,-0.00008296,0.00056169,0.00005865,0.00001030,-0.00008638,0.00039628 ,0.00002230,0.00023278,-0.00021463,0.00023229,-0.00032216,0.00133007,- 0.00062165,-0.00030655,-0.00000477,0.00000339,-0.00001644,-0.00020110, -0.00003859,-0.00039140,0.00003383,0.00001393,-0.00001593,-0.00295286, 0.00159129,-0.00029139,-0.00000642,-0.00000484,0.00000474,-0.00003535, -0.00001921,-0.00000845,0.00000420,-0.00000037,0.00000490,0.00000878,- 0.00000421,0.00000491,-0.00000588,-0.00000044,0.00000186,-0.00001190,- 0.00000221,0.00000839,0.00054925,-0.00050615,0.00026671,-0.00033872,-0 .00001642,-0.00060937,-0.00036161,0.00023084,0.00009462,0.00005788,-0. 00017894,-0.00019457,0.00006599,0.00007247,-0.00005841,0.00002939,0.00 002754,0.00000238,0.05321966,0.00000103,-0.00001135,-0.00013673,-0.000 08969,0.00005114,-0.00074512,0.00079964,0.00012715,0.00012860,0.103093 72,-0.45180713,0.06675174,-0.00016493,0.00312523,-0.00242775,-0.000315 75,0.00008447,-0.00018625,0.00047158,0.00029213,-0.00170224,-0.0023369 9,-0.00074749,0.00298192,-0.00003373,-0.00001440,0.00001595,-0.0001335 4,-0.01595133,0.00771576,-0.00103363,0.00078018,-0.00000253,0.00034653 ,0.00318152,-0.00262378,0.00122241,0.00040084,-0.00184013,-0.00017660, 0.00020196,0.00000242,0.00061239,0.00000463,0.00082380,0.00028598,0.00 007646,0.00160742,-0.00015569,-0.00002403,0.00037101,0.00013728,0.0001 1791,-0.00010716,0.00050739,0.00008317,-0.00028926,0.00017284,0.000124 97,-0.00042630,-0.00229903,0.00074629,0.00123170,-0.00028172,-0.000058 34,-0.00014239,-0.00050524,-0.00009569,-0.00015598,0.00010298,0.000023 11,-0.00009934,0.00328397,-0.00335667,0.00175800,-0.00007181,-0.000017 95,0.00002568,-0.00002542,-0.00001970,0.00005543,0.00001334,0.00000684 ,-0.00002199,0.00002055,0.00000509,-0.00001715,-0.00005353,-0.00001490 ,0.00002604,0.00004610,0.00001708,-0.00002303,0.00017424,0.00033432,-0 .00024437,0.00004721,0.00024326,0.00038985,0.00024826,-0.00110744,-0.0 0074141,0.00009311,-0.00017665,-0.00004300,0.00002886,-0.00007555,-0.0 0001568,-0.00002799,0.00016514,0.00003057,-0.10272401,0.46342709,0.000 02211,0.00003298,-0.00006988,-0.00016833,-0.00016623,-0.00027071,-0.00 000847,0.00000350,-0.00007195,0.01258132,0.02978058,-0.03502693,0.0027 5724,-0.00094406,-0.00474051,-0.00003971,-0.00017414,0.00012338,-0.000 64048,0.00271912,-0.00288121,-0.00208850,0.00042998,0.00098528,0.00000 528,0.00000173,-0.00000640,-0.00635645,0.03753330,-0.01085116,0.003825 76,0.00207995,-0.00558099,-0.00043927,0.00113673,-0.00047659,0.0000218 2,-0.00056308,0.00039033,0.00071306,-0.00099733,-0.00017558,0.00069838 ,0.00004001,0.00023495,0.00011024,0.00005259,0.00012394,-0.00024403,0. 00003443,0.00093611,-0.00013205,-0.00002346,-0.00007030,-0.00001717,0. 00003456,-0.00011532,0.00011316,0.00017855,-0.00029753,0.00003451,0.00 028642,-0.00020478,-0.00004520,-0.00006905,0.00002841,0.00005881,-0.00 007120,0.00012835,-0.00002959,0.00000828,0.00001514,0.00091137,-0.0013 3105,0.00169844,0.00000340,-0.00000178,-0.00000689,0.00002178,0.000004 81,-0.00001608,-0.00000216,0.00000077,-0.00000299,-0.00001426,-0.00000 626,0.00000808,0.00001589,0.00000247,-0.00000129,-0.00000994,-0.000002 36,0.00000560,-0.00069596,0.00156444,-0.00040247,-0.00055416,-0.000410 75,-0.00094367,-0.00027408,0.00039559,0.00069438,-0.00041656,0.0000690 1,0.00045923,-0.00001516,0.00009236,0.00004010,-0.00020160,-0.00016597 ,0.00018032,-0.00867447,-0.07089488,0.05669977,-0.00000699,0.00000794, 0.00002861,0.00046193,0.00035406,-0.00120911,-0.00161260,-0.00046641,0 .00099370,-0.00363799,-0.00018795,-0.00236864,-0.00000610,0.00004593,- 0.00010909,0.00003260,-0.00002008,0.00002021,-0.00007919,0.00011816,0. 00009874,-0.00009651,0.00004289,0.00000327,0.00000818,0.00000221,-0.00 000356,-0.00109872,0.00077776,0.00012370,-0.00014947,0.00000114,0.0000 6366,0.00026263,-0.00041355,0.00039756,0.01128388,0.00231724,-0.005368 61,0.00008459,-0.00004448,-0.00002128,-0.00006275,0.00001803,-0.000144 31,-0.00048225,-0.00104235,-0.00171089,-0.18599714,-0.05251133,0.13846 857,-0.00001642,-0.00000644,0.00002118,-0.00036628,0.00035895,-0.00085 788,-0.01380621,-0.00696877,0.02046907,0.00006862,0.00001445,-0.000005 67,0.00003801,0.00000920,0.00001172,-0.00282420,-0.00146077,-0.0027290 9,-0.00001322,-0.00000369,0.00001268,0.00001912,-0.00001498,0.00005777 ,0.00001141,0.00000235,-0.00000365,-0.00000117,0.00000133,-0.00001034, -0.00000200,-0.00000156,0.00000434,-0.00000218,-0.00000151,0.00000339, 0.00000808,0.00000246,-0.00000427,-0.00000997,-0.00000303,0.00000531,0 .00006514,-0.00008141,0.00005823,0.00001213,0.00002658,-0.00002081,0.0 0002309,0.00015057,0.00013140,-0.00008886,0.00004809,0.00005191,0.0000 5152,-0.00003441,0.00003369,-0.00000791,-0.00003631,0.00001901,-0.0006 2679,-0.00121931,-0.00071045,0.19741343,0.00001311,-0.00000231,0.00001 035,-0.00006061,-0.00017224,0.00016632,-0.00020634,-0.00028683,0.00008 222,-0.00094256,-0.00086677,-0.00094430,0.00003618,0.00015584,-0.00003 960,0.00002395,-0.00002691,-0.00000996,0.00007589,0.00019164,0.0002069 8,-0.00004283,-0.00003847,0.00006863,0.00000144,-0.00000052,-0.0000008 9,0.00019107,-0.00380753,-0.00054243,0.00063814,0.00032063,0.00042376, -0.00059139,0.00000519,-0.00013895,-0.00223111,0.00364572,0.00325164,0 .00010506,0.00020543,0.00006163,-0.00001113,-0.00019861,0.00001481,-0. 00069062,0.00612806,0.00137242,-0.05182198,-0.05921896,0.05456021,0.00 000577,0.00000957,0.00002243,0.00029463,-0.00124330,-0.00040892,-0.002 23434,0.00300917,0.00299586,-0.00004605,0.00000345,-0.00001416,0.00003 183,0.00000726,0.00000504,-0.00159186,0.00709105,0.00069537,-0.0000079 0,-0.00000196,0.00000629,0.00013480,-0.00006283,-0.00001535,0.00000556 ,0.00000043,-0.00000178,0.00000352,-0.00000012,-0.00000252,-0.00000144 ,-0.00000106,0.00000143,-0.00000078,-0.00000106,-0.00000029,0.00000278 ,0.00000107,-0.00000193,-0.00000216,0.00000011,0.00000107,0.00001176,- 0.00001925,-0.00000294,0.00003524,-0.00007123,-0.00013237,-0.00000394, -0.00000614,-0.00000628,0.00006897,-0.00003273,-0.00000173,-0.00017528 ,-0.00015579,0.00002943,-0.00006438,-0.00002014,-0.00006181,-0.0010964 5,-0.00040620,-0.00089994,0.05917056,0.05008559,0.00001150,-0.00000255 ,0.00002832,0.00096924,0.00055113,-0.00206436,-0.00067026,-0.00026140, 0.00044512,0.00113069,-0.00046125,0.00291872,0.00006497,0.00009336,-0. 00021317,0.00004843,-0.00003816,0.00004672,-0.00003533,0.00031771,0.00 021360,-0.00014662,-0.00002322,0.00008344,0.00000782,0.00000202,-0.000 00411,0.00301312,0.00052296,-0.00195322,0.00000506,0.00009247,-0.00000 886,-0.00019915,-0.00006785,0.00013539,0.01889952,0.00727505,-0.016288 84,-0.00002414,-0.00003917,-0.00001829,-0.00006458,0.00000261,-0.00011 408,-0.00332743,0.00101820,-0.00281807,0.13731637,0.05491432,-0.203172 25,-0.00003337,-0.00001780,0.00001741,-0.00079328,-0.00032821,-0.00035 665,-0.00721351,-0.00246275,0.01011167,-0.00004436,0.00004758,-0.00000 851,0.00004992,0.00000932,0.00002890,-0.00245796,0.00072924,0.00071766 ,-0.00001787,-0.00000505,0.00001667,0.00016548,-0.00012228,0.00002572, 0.00001301,0.00000263,-0.00000515,0.00000405,0.00000205,-0.00001195,-0 .00000249,-0.00000145,0.00000404,-0.00000417,-0.00000229,0.00000401,0. 00001033,0.00000288,-0.00000479,-0.00001029,-0.00000291,0.00000546,0.0 0005989,-0.00013416,0.00007541,-0.00004258,-0.00006655,-0.00005503,0.0 0000909,0.00010999,0.00013647,-0.00009621,0.00006513,0.00002870,0.0000 0188,0.00012409,-0.00005233,0.00001938,-0.00003672,0.00004599,-0.00121 124,-0.00119475,-0.00060368,-0.14604762,-0.05989582,0.21228280,-0.0000 0385,0.00000109,-0.00001500,0.00282029,0.00125677,0.00096311,0.0009577 8,0.00071724,0.00157832,-0.00075484,-0.00027288,0.00025960,0.00000111, -0.00004843,0.00000395,-0.00000498,0.00001045,-0.00000677,0.00002041,0 .00000252,-0.00006365,0.00003527,-0.00002343,0.00000975,-0.00000125,-0 .00000025,0.00000052,0.00065165,-0.00016391,0.00107948,-0.00003741,-0. 00011301,0.00001913,-0.00002045,0.00012641,0.00007477,-0.00450416,-0.0 0138430,-0.00285155,-0.00000608,0.00001546,-0.00002825,0.00003544,0.00 005007,0.00004362,-0.01242178,-0.00708749,0.02255041,-0.00052093,0.000 37267,-0.00116034,0.00000077,-0.00000030,-0.00002283,-0.18580958,-0.05 480401,0.13908418,0.00003455,-0.00051714,-0.00280678,-0.00005778,0.000 01960,0.00006467,-0.00003652,-0.00000796,-0.00000762,0.01022061,0.0026 5340,-0.00725345,0.00000524,0.00000125,-0.00000627,0.00001541,-0.00000 144,-0.00001686,-0.00000466,-0.00000099,0.00000187,-0.00000048,-0.0000 0014,0.00000259,0.00000080,0.00000069,-0.00000168,0.00000028,0.0000002 6,-0.00000067,-0.00000212,-0.00000084,0.00000167,0.00000171,0.00000048 ,-0.00000088,-0.00001798,0.00002603,-0.00001449,-0.00000385,-0.0000258 2,-0.00004315,-0.00002760,-0.00004090,-0.00004117,0.00000509,-0.000006 70,-0.00000426,-0.00000409,-0.00001479,-0.00000633,-0.00001175,0.00001 748,0.00000916,0.00000577,0.00013153,-0.00001226,0.00001272,-0.0000018 3,0.00007920,0.18891515,-0.00000110,0.00000322,-0.00000302,0.00119693, -0.00415707,-0.00079177,0.00085254,-0.00390277,-0.00095681,0.00008983, -0.00023741,-0.00003045,-0.00002007,-0.00002703,0.00002343,-0.00000491 ,-0.00000677,-0.00000038,0.00001478,0.00003496,-0.00006059,0.00003610, -0.00000673,0.00002473,-0.00000087,-0.00000078,0.00000035,-0.00000088, 0.00045808,0.00020571,0.00001908,0.00000122,-0.00004999,-0.00009692,0. 00000644,0.00001985,-0.00144186,0.00517647,0.00037687,-0.00000146,-0.0 0000599,-0.00001220,0.00001604,0.00000749,0.00001673,-0.00190528,0.002 29992,0.00332190,0.00033124,-0.00120391,-0.00039469,-0.00000073,0.0000 0223,-0.00000313,-0.05492425,-0.05141009,0.05884838,-0.00041705,0.0051 3354,0.00121413,-0.00002024,0.00002152,0.00002319,-0.00000677,-0.00000 463,-0.00000254,-0.00255542,0.00240926,0.00161262,0.00000301,0.0000015 7,-0.00000230,0.00002004,-0.00001721,-0.00000305,-0.00000191,-0.000000 92,0.00000040,-0.00000121,-0.00000105,0.00000091,0.00000053,0.00000006 ,-0.00000064,0.00000067,-0.00000013,-0.00000030,-0.00000141,-0.0000004 0,0.00000074,0.00000128,0.00000073,-0.00000053,0.00000780,-0.00000414, 0.00002416,0.00000209,-0.00001533,-0.00000581,0.00000349,0.00000522,-0 .00000428,-0.00000214,-0.00000095,0.00000284,0.00000075,0.00000376,-0. 00001113,0.00000213,0.00000167,0.00000216,-0.00004047,0.00000615,0.000 01772,-0.00000129,-0.00009799,-0.00001259,0.05900147,0.04534662,-0.000 00086,0.00000092,-0.00000434,0.00125392,-0.00075156,0.00095979,0.00087 880,-0.00107906,0.00265523,-0.00023089,-0.00013765,0.00007970,0.000007 41,-0.00000887,0.00001278,0.00000063,0.00000084,-0.00000394,0.00000581 ,-0.00000569,-0.00001973,0.00000866,-0.00000362,-0.00000355,-0.0000004 7,-0.00000021,0.00000008,-0.00005308,-0.00001088,0.00044499,0.00002829 ,-0.00000818,-0.00000101,0.00002079,0.00004918,0.00001795,-0.00249927, 0.00040279,0.00050534,-0.00000030,0.00000600,-0.00000812,0.00001983,0. 00000314,0.00001813,-0.00589516,-0.00204632,0.00870462,-0.00134991,-0. 00043658,-0.00037923,0.00000075,0.00000175,-0.00000579,0.13925844,0.05 890683,-0.20913410,-0.00301965,0.00118253,-0.00430176,-0.00000385,0.00 000184,0.00002093,-0.00001147,-0.00000312,-0.00000336,0.02142589,0.006 99243,-0.01277222,0.00000134,0.00000077,-0.00000181,0.00000116,0.00000 111,-0.00000590,-0.00000138,-0.00000054,0.00000061,0.00000016,-0.00000 017,0.00000074,0.00000024,0.00000015,-0.00000060,0.00000004,0.,-0.0000 0028,-0.00000060,-0.00000025,0.00000051,0.00000058,0.00000026,-0.00000 027,0.00000812,-0.00000417,0.00000615,0.00000119,0.00000029,-0.0000049 9,-0.00000594,-0.00001332,-0.00000122,0.00000104,-0.00000232,0.0000004 2,-0.00000280,-0.00000274,-0.00000582,-0.00000311,0.00000421,0.0000014 8,-0.00000427,0.00003400,-0.00000262,0.00010550,-0.00000413,0.00003528 ,-0.15094593,-0.06342916,0.21385370,-0.00000130,-0.00000246,-0.0000141 1,0.00028404,0.00021991,-0.00014709,0.00222423,0.00149195,-0.00137249, -0.00008898,-0.00015118,0.00020237,0.00001314,-0.00005102,0.00000527,- 0.00002790,0.00000574,-0.00000210,0.00002124,0.00000374,-0.00005937,0. 00003732,-0.00005718,0.00003932,-0.00000421,-0.00000123,0.00000257,0.0 0072882,0.00029647,-0.00131041,-0.00015592,-0.00015985,-0.00004680,-0. 00040162,0.00012016,0.00004445,-0.00474399,-0.00213834,-0.00078159,-0. 00001547,0.00001972,-0.00003144,0.00004513,0.00008855,0.00007673,-0.00 172544,-0.00030513,0.00061258,-0.00350934,0.00418046,-0.02835111,-0.00 000466,-0.00000355,-0.00002981,-0.00255479,-0.00208630,0.00270548,-0.0 8513478,0.00572441,-0.08756200,-0.00008823,0.00004986,0.00004622,-0.00 004495,-0.00000724,-0.00000634,0.00989179,-0.00236229,0.01981927,0.000 01753,0.00000355,-0.00001422,0.00003110,0.00000073,-0.00002357,-0.0000 1087,-0.00000218,0.00000384,-0.00000740,-0.00000226,0.00000644,0.00000 273,0.00000134,-0.00000293,0.00000352,0.00000125,-0.00000160,-0.000007 63,-0.00000230,0.00000390,0.00000631,0.00000178,-0.00000311,-0.0000029 2,-0.00000444,0.00000134,-0.00001787,-0.00010893,-0.00008513,0.0000034 9,-0.00000186,0.00000222,-0.00000241,-0.00000129,0.00000221,0.00001286 ,-0.00003024,-0.00000739,-0.00001419,0.00002144,0.00001215,0.00002352, 0.00009302,-0.00002118,0.00114415,0.00097750,0.00057076,0.00052011,-0. 00012938,0.00099960,0.08355635,-0.00000010,-0.00000037,-0.00000938,0.0 0019683,-0.00061540,-0.00014110,0.00128726,-0.00369357,-0.00134677,-0. 00003161,-0.00000747,0.00003493,0.00004126,-0.00005894,-0.00000209,-0. 00002210,-0.00000621,-0.00000341,0.00001155,0.00001192,-0.00001348,0.0 0001258,-0.00000930,0.00002170,-0.00000122,-0.00000096,0.00000057,0.00 008101,0.00034752,-0.00018280,-0.00013865,-0.00000268,-0.00005701,0.00 003409,0.00010483,0.00003811,-0.00218611,0.00654876,0.00082683,0.00002 225,0.00001048,0.00000586,0.00000588,0.00003700,0.00003827,-0.00031755 ,-0.00079454,-0.00013050,-0.00097121,0.00241556,-0.00512666,-0.0000003 5,-0.00000257,-0.00000276,-0.00225054,0.00493032,0.00176185,0.00557942 ,-0.03831527,0.03582552,-0.00003528,-0.00000087,-0.00000103,-0.0000109 0,-0.00000217,-0.00000411,0.00321081,0.00268662,0.00748148,0.00000379, 0.00000122,-0.00000420,0.00000677,0.00000135,-0.00001112,-0.00000289,- 0.00000102,0.00000096,-0.00000165,-0.00000142,0.00000143,0.00000060,0. 00000027,-0.00000088,0.00000101,-0.00000004,-0.00000053,-0.00000201,-0 .00000058,0.00000099,0.00000180,0.00000092,-0.00000080,-0.00000705,-0. 00002054,0.00000231,0.00000485,0.00000678,0.00000517,-0.00000395,-0.00 000890,-0.00000869,-0.00000040,0.00000309,0.00000217,-0.00001860,0.000 01146,-0.00000585,-0.00000406,0.00000049,-0.00000015,0.00001193,0.0000 3925,0.00003382,0.00102986,-0.00412690,-0.00073624,0.00014921,0.000198 59,0.00036352,-0.00568157,0.03031786,-0.00000186,0.00000046,-0.0000068 3,-0.00009244,-0.00014068,-0.00000426,-0.00040541,-0.00114352,0.001601 93,-0.00011527,-0.00004557,0.00000278,0.00001175,-0.00003446,0.0000040 3,-0.00001517,0.00000287,-0.00000397,0.00001029,0.00000104,-0.00003110 ,0.00002322,-0.00002230,0.00001992,-0.00000233,-0.00000072,0.00000099, 0.00031908,0.00012431,-0.00008916,-0.00007041,-0.00005244,-0.00002213, -0.00008851,0.00006765,0.00001991,-0.00076274,0.00078971,0.00192122,-0 .00000471,0.00001227,-0.00000982,0.00001945,0.00003496,0.00003582,0.00 103878,-0.00004434,0.00053926,-0.00021405,0.00042372,-0.00089906,-0.00 000082,-0.00000143,-0.00001099,0.00321158,0.00190972,-0.00142253,-0.08 629743,0.03608837,-0.32305573,-0.00003848,0.00002706,0.00001342,-0.000 01823,-0.00000324,-0.00000413,-0.01088225,0.00141469,-0.01597458,0.000 00678,0.00000162,-0.00000570,0.00000626,0.00000409,-0.00000877,-0.0000 0482,-0.00000108,0.00000155,-0.00000223,-0.00000104,0.00000273,0.00000 112,0.00000060,-0.00000145,0.00000123,0.00000034,-0.00000053,-0.000003 12,-0.00000097,0.00000169,0.00000309,0.00000096,-0.00000148,0.00000076 ,-0.00000701,0.00000116,0.00000169,-0.00002369,-0.00001850,0.00000599, -0.00000524,-0.00000303,0.00000011,-0.00000103,0.00000133,-0.00000736, -0.00001064,-0.00000750,-0.00000748,0.00000779,0.00000260,0.00002742,0 .00006107,0.00000908,0.00013109,-0.00084636,0.00031709,-0.00049764,0.0 0007179,-0.00065618,0.09471621,-0.03865437,0.33773867,0.00000592,0.000 00846,-0.00000659,-0.00017543,0.00004423,-0.00010162,-0.00002935,-0.00 000254,-0.00000417,0.00004105,0.00004543,-0.00035236,-0.00663020,-0.01 337945,0.02188334,0.00001333,-0.00000398,-0.00000780,-0.00104989,0.004 16613,0.00312982,0.00822036,0.00288216,-0.01499762,0.00000427,0.000000 85,-0.00000223,0.00018551,0.00030363,0.00022319,-0.00001300,0.00001723 ,-0.00002777,-0.00007980,-0.00183162,-0.00000239,-0.00001682,0.0000735 3,0.00000848,0.00001313,-0.00000128,0.00001279,-0.00001320,0.00000605, 0.00001455,0.00017870,-0.00009806,0.00010362,-0.00001020,-0.00001230,0 .00000039,-0.00000273,0.00000252,-0.00000280,-0.00002549,0.00008124,0. 00001668,-0.00001080,-0.00000248,-0.00000220,-0.08692837,-0.03357440,0 .09463322,-0.00000352,-0.00001102,0.00000110,0.00001368,0.00000798,-0. 00002104,-0.00001097,-0.00000135,0.00000579,0.00079818,0.00561351,-0.0 0008757,0.00000547,0.00000044,-0.00000168,0.00000513,0.00000129,-0.000 00423,-0.00000189,-0.00000072,0.00000114,-0.00000306,-0.00000119,0.000 00087,0.00000520,0.00000135,-0.00000193,-0.00000569,-0.00000135,0.0000 0281,0.00000198,0.00001052,-0.00000295,0.00001875,0.00009080,-0.000024 36,-0.00033501,0.00060574,-0.00022665,0.00000033,-0.00000064,-0.000003 26,-0.00000314,-0.00000078,-0.00000308,0.00000077,-0.00000594,-0.00000 566,0.00013759,-0.00027421,0.00000839,-0.00000056,-0.00000322,-0.00000 267,-0.00000935,-0.00002383,0.00000032,-0.00000410,0.00000048,-0.00000 075,0.08470669,0.00000070,-0.00000218,-0.00000265,0.00010328,-0.000160 54,0.00106781,0.00010436,0.00001120,0.00004093,-0.00006404,-0.00007173 ,0.00003258,0.00317327,0.00656455,-0.01306203,-0.00001944,0.00000141,- 0.00000418,0.00479726,0.00236540,-0.00014214,-0.01112315,-0.00745927,0 .01712740,-0.00000277,-0.00000131,0.00000096,0.00023370,0.00011575,-0. 00009307,0.00000476,-0.00000694,-0.00001239,-0.00107467,0.00036684,-0. 00108089,0.00001219,0.00009119,0.00019574,-0.00001133,0.00000142,-0.00 000283,0.00002615,0.00000218,0.00003181,-0.00023077,-0.00009277,-0.001 22508,-0.00007210,-0.00002263,-0.00005223,-0.00000015,-0.00000015,-0.0 0000473,0.00002675,0.00007228,0.00016371,0.00006895,0.00000962,0.00005 159,-0.03521025,-0.10004216,0.11554286,-0.00001172,-0.00000045,-0.0000 0427,-0.00011508,-0.00001413,-0.00003668,0.00000947,0.00000239,-0.0000 0644,0.00468754,-0.00117221,0.00430608,-0.00000595,-0.00000193,0.00000 175,-0.00000337,-0.00000219,0.00000350,0.00000135,0.00000038,-0.000001 77,0.00000180,0.00000024,-0.00000064,-0.00000435,-0.00000122,0.0000021 2,0.00000373,0.00000152,-0.00000170,0.00002065,-0.00004299,0.00000223, -0.00009399,-0.00001332,0.00028546,0.00023112,-0.00021906,0.00022485,- 0.00000123,0.00000313,0.00000522,-0.00000127,-0.00000802,-0.00000587,- 0.00000461,0.00000698,0.00000267,0.00004257,0.00008743,0.00001804,0.00 000350,-0.00000356,0.00001593,-0.00002985,-0.00001868,-0.00000287,0.00 000182,0.00000155,0.00000253,0.03516183,0.09917204,0.00000158,-0.00000 188,-0.00000253,0.00009848,0.00039255,0.00062218,0.00011837,0.00001665 ,0.00004292,-0.00008321,-0.00006970,0.00007505,-0.00011299,0.00502705, -0.00750137,-0.00001109,0.00000474,-0.00000898,0.00260074,0.00096369,0 .00276874,0.00072316,0.00249136,-0.00686324,-0.00000296,-0.00000112,0. 00000105,0.00027656,-0.00002792,-0.00014719,0.00000564,-0.00001913,-0. 00000583,-0.00061840,-0.00032725,-0.00043250,0.00004936,0.00007940,0.0 0009866,-0.00001083,0.00000541,-0.00000538,0.00002531,-0.00000067,0.00 003970,-0.00017087,-0.00036075,-0.00095606,-0.00008911,0.00001300,-0.0 0007202,0.00000054,-0.00000030,-0.00000879,-0.00006343,0.00002104,0.00 006919,0.00008418,0.00000229,0.00003259,0.09908510,0.11295550,-0.26792 884,-0.00001752,-0.00000187,-0.00000498,-0.00013760,-0.00000687,-0.000 02952,0.00000836,0.00000210,-0.00000660,0.00123023,0.00325266,0.001927 54,-0.00000573,-0.00000173,0.00000207,-0.00000236,-0.00000155,0.000003 46,0.00000129,0.00000054,-0.00000188,0.00000157,0.00000039,-0.00000089 ,-0.00000397,-0.00000118,0.00000203,0.00000385,0.00000141,-0.00000184, 0.00001378,-0.00003124,0.00000246,-0.00003268,-0.00005156,0.00021677,0 .00028588,-0.00021027,0.00004846,-0.00000081,0.00000172,0.00000472,-0. 00000223,-0.00000997,-0.00000713,-0.00000696,0.00000744,0.00000325,0.0 0002387,0.00009525,0.00003788,0.00000388,-0.00000603,0.00001487,-0.000 01571,-0.00003233,-0.00000109,0.00000391,0.00000059,0.00000282,-0.1036 7819,-0.12435692,0.27789157,-0.01071373,0.00062152,-0.01630064,-0.0000 2806,0.00000966,0.00000285,-0.00003226,-0.00000426,-0.00000748,0.00004 643,0.00008726,-0.00006052,-0.00001988,0.00003619,-0.00001558,0.002360 51,-0.00140090,0.00242794,-0.00001248,0.00000338,0.00002113,-0.0000149 4,0.00002479,-0.00001400,-0.00001220,0.00000083,0.00000542,0.00002878, -0.00019910,0.00002691,0.00048568,-0.00034859,-0.00132933,0.00000890,- 0.00002471,0.00001181,0.00001436,0.00004073,-0.00000415,-0.00046067,0. 00017043,-0.00009312,-0.00527402,-0.00163055,0.00307347,0.00002791,-0. 00000346,-0.00000133,-0.00000090,-0.00000337,0.00001614,0.00968418,0.0 0147277,0.00452148,-0.00000461,-0.00000149,-0.00000232,-0.00001452,-0. 00000477,0.00000180,0.00003370,-0.00001379,-0.00001626,-0.17429858,-0. 01073976,-0.15738167,0.00002677,0.00000492,-0.00000055,-0.00036480,0.0 0075421,-0.00092839,-0.00001268,0.00000760,0.00000342,-0.00060699,-0.0 0027517,0.00079226,0.00004985,-0.00000059,-0.00003529,0.00004658,0.000 10685,-0.00011210,-0.00004747,0.00000057,-0.00012748,-0.00005938,-0.00 003910,0.00007054,0.00004109,-0.00000176,-0.00003312,0.00022665,0.0001 2464,-0.00005981,-0.00001666,-0.00000971,0.00002299,0.00003817,-0.0000 1883,-0.00001573,0.00001600,-0.00000932,-0.00004298,0.00000275,-0.0001 1408,-0.00012466,0.00001601,-0.00001363,0.00001647,0.00000864,-0.00001 385,-0.00000875,0.00000227,0.00000054,0.00000242,-0.00000192,-0.000000 96,-0.00000096,-0.00000305,-0.00000115,-0.00000144,0.00000002,-0.00000 273,-0.00000279,0.18056039,-0.00233885,-0.00233176,-0.00483629,-0.0000 0709,0.00000831,0.00002841,-0.00003928,-0.00000543,-0.00000911,-0.0000 5452,0.00004586,-0.00001521,0.00002141,0.00001360,0.00000478,-0.000682 77,0.00677372,0.00229136,-0.00000683,0.00000459,0.00000824,-0.00000958 ,0.00000462,-0.00000453,0.00002813,-0.00001601,-0.00001724,-0.00044047 ,-0.00022646,-0.00034797,-0.00049987,0.00233693,0.00035118,-0.00005187 ,-0.00007285,-0.00003085,-0.00000046,0.00013986,-0.00001149,0.00063210 ,0.00001800,0.00020001,-0.00201553,0.00025731,0.00082719,0.00000943,-0 .00000225,-0.00004317,-0.00003229,-0.00000915,0.00000902,0.00413688,0. 00088454,0.00225776,-0.00000867,-0.00000712,-0.00000433,-0.00001217,-0 .00001837,-0.00000316,0.00001289,-0.00000505,-0.00000036,-0.01116593,- 0.02688405,-0.00410064,0.00002826,0.00000821,0.00000416,0.00105767,-0. 00280594,-0.00095678,0.00000153,-0.00000354,0.00000360,0.00006427,0.00 003667,-0.00018140,-0.00019863,-0.00010443,0.00025259,-0.00013804,-0.0 0048990,0.00008607,0.00020349,0.00017390,0.00010191,-0.00006323,0.0000 9430,-0.00020436,-0.00005779,0.00008164,0.00004507,0.00007007,-0.00005 870,-0.00007367,0.00000911,0.00002001,-0.00001380,-0.00001204,0.000013 14,0.00000588,0.00000002,-0.00001164,-0.00006838,0.00001193,0.00012951 ,0.00012372,-0.00000123,-0.00001747,-0.00002252,0.00001456,-0.00002090 ,-0.00000075,0.00000083,0.00001086,0.00000446,-0.00000341,-0.00000030, -0.00000080,-0.00000499,-0.00000056,-0.00000205,0.00000222,0.,-0.00000 069,0.01166219,0.02126183,0.00671943,0.00002782,0.00746317,0.00001106, -0.00000426,-0.00000856,0.00001925,0.00000258,0.00000416,-0.00009249,- 0.00001078,0.00002589,0.00001427,-0.00001985,0.00000233,-0.00108788,0. 00139330,-0.00461350,0.00000665,0.00000454,-0.00001074,0.00000775,-0.0 0001374,0.00000722,-0.00008924,-0.00002306,0.00003149,0.00008398,0.000 14107,-0.00005154,-0.00037529,0.00008727,0.00105188,-0.00002460,0.0000 1748,-0.00000014,-0.00000633,-0.00004535,0.00000544,0.00028445,-0.0000 6000,0.00004817,0.00515708,0.00145267,-0.00191648,-0.00001302,0.000002 06,0.00001122,0.00000389,0.00000356,-0.00000943,-0.01851997,-0.0029143 7,-0.00659099,0.00000183,0.00000154,0.00000111,0.00000734,0.00000392,- 0.00000019,-0.00001945,0.00000788,0.00000973,-0.15693163,-0.00367282,- 0.24513294,-0.00001569,-0.00000307,0.00000053,-0.00031836,-0.00054439, 0.00025125,0.00000697,-0.00000446,-0.00000113,-0.00043618,0.00021326,- 0.00038100,0.00005597,0.00007292,-0.00006550,0.00018929,-0.00009207,0. 00035432,-0.00002432,0.00002422,0.00004333,-0.00013363,-0.00007402,0.0 0010171,0.00011034,0.00001459,-0.00000046,-0.00014257,-0.00005083,0.00 000998,0.00001451,-0.00000062,-0.00001411,-0.00001623,0.00000862,0.000 00817,-0.00000127,0.00001108,0.00006568,-0.00001116,0.00005858,0.00010 326,-0.00001098,-0.00000019,-0.00001035,-0.00001448,-0.00000382,0.0000 0866,-0.00000037,-0.00000112,0.00000054,0.00000125,0.00000054,0.000000 68,0.00000178,0.00000057,0.00000083,-0.00000019,0.00000128,0.00000172, 0.16445447,0.00412412,0.24899876,0.00000266,-0.00000983,0.00000638,0.0 0002638,0.00000642,0.00000192,0.00000500,0.00000321,-0.00000002,0.0000 3620,0.00001424,0.00004543,-0.00137590,0.00682265,0.00198205,-0.000013 38,0.00000526,0.00000131,-0.00122653,0.01415011,-0.01996405,0.00397136 ,-0.01691446,0.01310920,-0.00000111,-0.00000131,0.00000087,-0.00001719 ,0.00002570,-0.00017825,0.00000042,0.00001104,0.00006275,0.00141924,0. 00045089,-0.00101289,-0.00002520,0.00001778,0.00002011,-0.00001675,0.0 0001409,-0.00001683,0.00002850,-0.00000635,0.00001118,-0.00001272,-0.0 0000147,-0.00000674,0.00001339,0.00000511,-0.00000947,0.00000251,-0.00 000089,-0.00000072,-0.00000284,-0.00000016,-0.00000276,0.00000860,0.00 000938,0.00000202,-0.00109106,0.00185395,0.00592457,-0.00000521,0.0000 0419,-0.00000400,-0.00000435,-0.00000573,0.00001408,0.00000888,0.00000 188,-0.00000575,-0.05497095,0.03171635,-0.01728593,-0.00000399,-0.0000 0130,0.00000134,-0.00000450,-0.00000267,0.00000277,0.00000103,0.000000 09,-0.00000080,0.00000228,0.00000022,-0.00000100,-0.00000415,-0.000001 00,0.00000144,0.00000222,0.00000125,-0.00000101,0.00000038,-0.00001369 ,0.00000204,0.00002553,-0.00014057,0.00012334,-0.00030912,0.00041210,- 0.00006823,-0.00000029,0.00000299,0.00000331,0.00000143,-0.00000128,0. 00000029,-0.00000163,0.00000846,0.00000901,-0.00004545,-0.00003633,-0. 00007750,0.00000070,0.00000072,0.00000080,0.00000133,0.00000043,0.0000 0076,0.00000266,-0.00000464,-0.00000217,0.00100784,-0.00063522,0.00042 220,-0.00000184,0.00000017,0.00000062,0.05256536,0.00000304,-0.0000007 3,-0.00000481,-0.00003555,-0.00000656,-0.00001637,-0.00003664,-0.00000 286,-0.00001265,0.00006266,-0.00013201,-0.00013995,0.00532207,0.001214 82,0.00131786,0.00000219,-0.00000748,-0.00000215,-0.00189249,-0.012444 50,0.01186808,-0.00231816,0.00161673,-0.00234502,0.00000171,0.00000047 ,-0.00000127,0.00002395,0.00027135,0.00003128,-0.00002237,0.00000896,- 0.00000720,-0.00005018,0.00051143,0.00114738,0.00002933,-0.00002228,-0 .00001694,0.00001200,-0.00000943,0.00001684,-0.00002040,-0.00000241,-0 .00001246,0.00003161,0.00000794,-0.00001274,-0.00000419,-0.00000823,0. 00003089,0.00000438,0.00000180,0.00001054,-0.00001143,-0.00000058,-0.0 0001128,-0.00001224,0.00001275,-0.00000330,0.00266673,0.00317398,0.001 12253,0.00001048,-0.00000398,0.00000006,0.00001681,-0.00000299,0.00001 830,-0.00001058,-0.00000202,0.00000651,0.03379948,-0.19928386,0.156958 24,0.00000508,0.00000101,-0.00000178,0.00000540,0.00000184,-0.00000318 ,-0.00000158,-0.00000039,0.00000099,-0.00000244,-0.00000072,0.00000082 ,0.00000434,0.00000117,-0.00000183,-0.00000288,-0.00000080,0.00000139, 0.00000615,-0.00000307,0.00000496,0.00000203,-0.00013346,0.00009125,0. 00022854,-0.00026746,-0.00000496,-0.00000234,0.00000241,0.00000034,-0. 00000236,0.00000030,-0.00000126,0.00000075,-0.00000892,-0.00000690,-0. 00015437,0.00013290,0.00016883,0.00001515,-0.00000604,0.00000866,-0.00 000379,-0.00000039,-0.00000078,-0.00000814,-0.00000781,-0.00000595,0.0 0010143,0.00047741,0.00018445,0.00000194,0.00000062,-0.00000069,-0.037 76484,0.20492171,0.00000281,-0.00000261,-0.00000043,0.00000515,0.00001 735,0.00004505,0.00000418,0.00000083,0.00000115,0.00004306,0.00001090, -0.00002963,0.00276593,0.00011317,0.00449284,-0.00000654,0.00000042,-0 .00000147,-0.00182662,-0.00452243,0.00325676,-0.00394514,0.01368371,-0 .01416136,-0.00000039,-0.00000044,-0.00000015,-0.00005679,0.00015020,- 0.00008318,-0.00000563,0.00001148,0.00003852,0.00023622,0.00025426,0.0 0068637,0.00000548,-0.00000509,0.00000424,-0.00000648,0.00000811,-0.00 000616,0.00000686,-0.00000214,0.00000651,-0.00000770,-0.00000795,-0.00 007319,-0.00000983,0.00000384,-0.00000135,0.00000400,0.00000086,0.0000 0283,-0.00000956,-0.00000048,-0.00000043,0.00001308,0.00000285,0.00000 293,0.00556343,0.00150618,-0.00134653,-0.00000015,-0.00000177,-0.00000 208,-0.00001160,-0.00000077,0.00000609,0.00000030,0.00000034,-0.000000 38,-0.01913227,0.15836644,-0.20230899,-0.00000054,-0.00000036,-0.00000 004,0.00000030,-0.00000040,0.00000020,-0.00000002,-0.00000003,-0.00000 027,-0.00000008,-0.00000024,0.00000014,-0.00000034,-0.00000009,0.00000 018,0.00000037,0.00000037,-0.00000010,0.00000375,-0.00000584,0.0000012 7,-0.00001787,-0.00004672,0.00008985,0.00005189,-0.00012990,0.00006887 ,-0.00000040,0.00000139,0.00000105,0.00000002,-0.00000082,-0.00000060, -0.00000037,0.00000267,0.00000301,-0.00008095,-0.00000015,-0.00000533, 0.00000370,0.00000098,0.00000621,-0.00000201,-0.00000163,-0.00000081,- 0.00000156,-0.00000262,-0.00000044,-0.00047647,0.00097291,0.00007793,- 0.00000002,0.00000023,0.00000003,0.01688846,-0.17037793,0.20923054,0.0 0001535,-0.00008605,0.00014868,0.00001277,-0.00000360,0.00000246,0.000 02141,0.00000288,0.00000545,0.00000931,-0.00004012,0.00003541,0.000016 46,-0.00001621,0.00000361,0.00033901,-0.00001161,0.00013994,0.00000616 ,-0.00000266,-0.00001223,0.00000960,-0.00001703,0.00001025,-0.00046950 ,-0.00000813,-0.00008645,0.00000618,0.00006851,-0.00002139,-0.00005665 ,-0.00000983,0.00002834,-0.00001750,0.00001865,0.00000104,-0.00000595, -0.00002961,0.00001019,0.00005781,-0.00002804,-0.00000628,0.00010266,- 0.00000655,0.00015315,-0.00001268,0.00000084,-0.00000069,0.00000725,0. 00000133,-0.00000901,0.00081686,0.00062551,-0.00002557,0.00000405,0.00 000107,0.00000286,0.00000665,0.00000363,0.00000029,-0.00002018,0.00001 049,0.00000868,-0.00092115,-0.00008229,-0.00013087,-0.00001792,-0.0000 0299,-0.00000262,0.00625749,0.00886000,-0.02485778,0.00000696,-0.00000 199,-0.00000500,-0.05869576,-0.00388128,0.00288781,-0.00461410,-0.0006 5080,-0.00233486,0.00325051,-0.00957269,0.02757040,-0.00111534,-0.0000 3294,-0.00011137,-0.00423274,-0.00204662,0.00150109,0.00028976,-0.0005 0702,0.00140572,0.00000660,0.00000129,0.00000482,0.00000463,0.00001513 ,-0.00000156,-0.00000965,0.00000369,0.00000333,-0.00000298,0.00000203, -0.00000270,0.00000565,0.00001577,0.00002441,-0.00000381,-0.00000157,- 0.00000569,0.00000248,0.00001402,-0.00000284,-0.00000192,-0.00000111,- 0.00000262,0.00000074,0.00000039,0.00000022,0.00000218,0.00000055,0.00 000094,-0.00000135,0.00000116,0.00000109,-0.00173213,-0.00013747,0.001 17776,0.00000085,-0.00000104,0.00000012,0.05935951,-0.00001210,-0.0001 7749,-0.00005151,0.00000004,-0.00000099,-0.00000218,0.00000032,-0.0000 0017,-0.00000014,-0.00000127,-0.00000608,-0.00000112,0.00000069,-0.000 00185,-0.00000062,-0.00016049,-0.00006503,-0.00003976,-0.00000046,-0.0 0000142,-0.00000200,0.00000010,-0.00000143,-0.00000014,-0.00012188,-0. 00015992,-0.00004001,-0.00000922,0.00000625,-0.00000846,-0.00001819,0. 00006934,-0.00000030,0.00000072,0.00000005,0.00000058,-0.00000026,-0.0 0000168,-0.00000131,0.00001009,-0.00000171,0.00000104,0.00002860,-0.00 000225,-0.00010486,-0.00000051,0.00000054,0.00000249,-0.00000005,-0.00 000079,-0.00000022,0.00068050,-0.00291942,-0.00135094,0.00000013,-0.00 000050,-0.00000036,0.00000013,-0.00000028,-0.00000030,-0.00000082,0.00 000049,0.00000104,0.00009686,-0.00001441,0.00040252,-0.00000033,0.0000 0033,0.00000033,-0.00110118,0.00261675,0.00166413,0.00000105,-0.000000 69,0.00000018,-0.00425638,-0.07309207,0.09829339,-0.00034801,0.0060709 9,0.00150721,0.00072401,0.00130997,0.00730840,-0.00007351,-0.00060815, -0.00042155,-0.00209344,0.00661972,0.00222789,0.00008236,0.00030656,0. 00044095,0.00000510,0.00000024,0.00000108,0.00000178,0.00000209,0.0000 0162,-0.00000083,0.00000075,0.00000086,-0.00000070,0.00000102,-0.00000 039,0.00000088,0.00000146,0.00000502,0.00000032,-0.00000252,-0.0000013 7,0.00000074,0.00000283,0.00000226,-0.00000012,0.00000054,0.00000011,0 .00000002,0.00000043,0.00000016,-0.00000011,0.00000032,0.00000006,0.00 000067,0.00000067,0.00000044,-0.00029965,0.00087341,-0.00007605,0.0000 0030,0.00000008,0.00000024,0.00613296,0.06387612,-0.00014762,-0.000194 02,0.00026960,0.00000109,-0.00000086,0.00000289,0.00000051,-0.00000010 ,0.00000046,-0.00001005,-0.00000568,0.00000796,0.00000212,-0.00000075, 0.00000005,-0.00042770,-0.00023045,0.00004459,-0.00000086,0.00000039,0 .00000006,-0.00000018,-0.00000212,0.00000265,0.00022675,-0.00001346,-0 .00007211,0.00000456,0.00000642,-0.00001213,-0.00005846,0.00004343,0.0 0005160,-0.00000269,0.00000074,0.00000097,-0.00000252,-0.00000144,0.00 000178,0.00002342,0.00000186,0.00000302,0.00024110,0.00003609,-0.00007 223,-0.00000122,0.00000064,-0.00000331,0.00000079,0.,-0.00000134,0.001 35291,-0.00069056,-0.00083203,0.00000005,-0.00000032,0.00000087,0.0000 0012,-0.00000014,0.00000058,-0.00000220,0.00000135,0.00000063,0.000496 99,-0.00001882,-0.00007677,-0.00000046,0.00000019,-0.00000075,0.002095 27,0.00524103,-0.01092977,0.00000201,-0.00000068,-0.00000125,0.0041621 7,0.09781127,-0.31427529,-0.00319938,0.00167763,0.00068294,-0.00166200 ,0.00361355,-0.00769140,-0.00040080,-0.00044532,0.00045331,0.00186337, 0.00226980,0.00206529,-0.00025040,0.00027859,-0.00030223,-0.00000855,0 .00000086,-0.00000779,0.00000164,0.00000009,-0.00000272,-0.00000195,0. 00000005,0.00000077,0.00000041,0.00000106,0.00000301,-0.00000075,0.000 00305,0.00000829,-0.00000036,-0.00000221,-0.00000106,0.00000323,0.0000 0038,-0.00000161,0.00000040,0.00000021,0.00000008,-0.00000017,0.000000 20,-0.00000003,0.00000025,0.00000018,0.00000002,-0.00000019,0.00000010 ,0.00000005,0.00127261,0.00026375,0.00011606,0.00000031,-0.00000024,-0 .00000003,-0.00607414,-0.10795268,0.33125383,-0.00009973,-0.00002905,- 0.00015888,0.00000904,-0.00000056,-0.00000569,0.00002623,0.00000377,0. 00000594,0.00026732,0.00001193,-0.00010456,0.00001081,-0.00001640,0.00 000748,-0.00128853,-0.00102893,0.00239700,0.00001078,-0.00001642,-0.00 001797,0.00001480,-0.00001600,0.00000455,-0.00015748,-0.00008593,0.000 25668,-0.00003991,-0.00001696,0.00009625,-0.00000680,-0.00002892,-0.00 001091,-0.00001354,0.00002369,-0.00000647,0.00001232,-0.00000582,-0.00 002290,0.00000774,-0.00002188,0.00001866,-0.00023616,0.00000523,0.0003 3607,-0.00000475,-0.00000163,0.00001797,0.00000329,0.00000008,-0.00000 660,-0.00082454,0.00034732,-0.00001916,0.00000746,0.00000189,-0.000001 86,0.00000694,0.00000350,-0.00000382,-0.00001692,0.00000880,0.00000823 ,0.00001759,0.00002794,-0.00033449,-0.00002244,-0.00000350,-0.00000310 ,0.00554358,-0.00024944,0.00068792,0.00000119,0.00000435,-0.00000749,0 .00086759,-0.00113096,0.00079485,-0.26778509,0.01509977,-0.13480007,0. 00030755,-0.00005260,0.00063449,-0.01634161,0.00206137,-0.01453228,-0. 00210776,-0.00223818,0.00260034,-0.00073101,0.00009905,-0.00077074,0.0 0001564,0.00000830,0.00000238,0.00000811,0.00001197,0.00000596,0.00000 055,-0.00000374,-0.00000314,-0.00000506,-0.00001417,-0.00003770,0.0000 0879,0.00001027,0.00000496,0.00000362,0.00000573,-0.00000871,-0.000001 59,0.00003972,-0.00000882,-0.00000756,-0.00000050,-0.00000757,0.000001 89,0.00000021,0.00000064,0.00000216,0.00000046,0.00000102,-0.00000081, 0.00000123,0.00000143,0.00000327,0.00001272,-0.00003609,0.00000090,-0. 00000069,0.00000022,0.00024473,-0.00008357,0.00025642,0.28136640,-0.00 013886,0.00023894,-0.00030727,0.00000973,-0.00000638,0.00000057,0.0000 1140,0.00000079,0.00000291,-0.00009527,-0.00011895,0.00007953,0.000012 60,-0.00001269,-0.00000750,0.00002567,-0.00009979,0.00038881,-0.000006 90,-0.00000304,-0.00000748,0.00000105,-0.00001370,0.00001424,-0.000010 76,-0.00018692,0.00005590,-0.00002239,0.00009549,-0.00007408,-0.000041 55,0.00002616,-0.00001747,-0.00000741,0.00001174,0.00001278,-0.0000060 6,-0.00003340,0.00002053,0.00001988,-0.00003054,0.00003580,-0.00029421 ,-0.00026817,-0.00006026,-0.00001316,0.00000317,-0.00000354,0.00000549 ,-0.00000080,-0.00000591,0.00051540,-0.00313861,-0.00080753,0.00000155 ,-0.00000087,0.00000338,0.00000359,0.00000067,0.00000050,-0.00001555,0 .00000789,0.00000788,0.00016954,0.00016934,-0.00037223,-0.00000940,-0. 00000017,-0.00000120,0.00886229,0.00389584,0.00489677,0.00001363,-0.00 000578,-0.00000606,-0.00123920,0.00489290,0.00368436,0.01408221,-0.043 26053,0.01491230,-0.00006278,-0.00073866,0.00001288,-0.00711532,0.0042 7300,-0.00427987,-0.00216363,0.00640411,0.00282747,-0.00040103,0.00047 103,-0.00012905,0.00002844,-0.00000241,0.00000644,0.00000110,0.0000150 6,-0.00000130,-0.00000690,0.00000314,0.00000417,-0.00002377,0.00000428 ,-0.00004023,0.00001575,0.00001529,0.00000405,-0.00000387,-0.00000692, -0.00000350,0.00002949,0.00001568,-0.00000293,0.00000007,0.00000217,0. 00000002,-0.00000014,0.00000107,0.00000020,0.00000102,0.00000144,0.000 00061,-0.00000016,0.00000157,0.00000117,0.00003785,-0.00009054,-0.0000 6001,0.00000216,-0.00000116,0.00000034,0.00047642,0.00013394,0.0002613 5,-0.01363283,0.03214052,-0.00014805,0.00001693,0.00087202,-0.00002071 ,0.00000387,-0.00000451,-0.00003355,-0.00000461,-0.00000901,-0.0001229 2,0.00005267,-0.00006097,-0.00002897,0.00002585,-0.00000692,-0.0008645 3,-0.00058182,0.00025875,-0.00001433,0.00000699,0.00002036,-0.00001838 ,0.00002862,-0.00001526,0.00006841,0.00003981,-0.00026106,0.00005362,- 0.00008086,0.00000393,0.00004742,0.00000668,0.00001387,0.00004072,-0.0 0002571,-0.00000216,0.00000529,0.00003380,-0.00000688,-0.00006190,0.00 004174,0.00001506,0.00106794,0.00009486,-0.00022367,0.00001709,0.00000 062,-0.00000288,-0.00001253,-0.00000326,0.00001619,-0.00151382,-0.0013 0652,-0.00044306,-0.00000703,-0.00000200,-0.00000313,-0.00001006,-0.00 000555,-0.00000050,0.00003287,-0.00001621,-0.00001557,0.00009438,-0.00 000943,0.00004608,0.00002730,0.00000463,0.00000482,-0.02554803,0.00163 178,-0.01072992,-0.00000986,0.00000020,0.00001079,0.00134137,0.0036995 7,-0.00419675,-0.13282295,0.01523130,-0.14052708,0.00085245,0.00013892 ,-0.00076034,0.01322530,-0.00067687,0.01120897,0.00275887,0.00274968,0 .00042489,0.00070325,0.00004811,0.00064212,-0.00004245,-0.00001401,-0. 00001357,-0.00000866,-0.00002674,-0.00000579,0.00000531,-0.00000209,-0 .00000249,0.00001726,0.00000174,0.00002363,-0.00001545,-0.00002227,-0. 00002567,0.00000573,0.00000087,0.00000623,-0.00000111,-0.00003026,0.00 002049,0.00000387,0.00000258,0.00000784,-0.00000181,-0.00000037,-0.000 00049,-0.00000442,-0.00000075,-0.00000141,0.00000216,-0.00000142,-0.00 000163,-0.00003108,-0.00003964,0.00008372,-0.00000141,0.00000200,0.000 00016,-0.00133076,0.00008641,-0.00063848,0.14266930,-0.01916593,0.1441 5816,-0.00014731,-0.00003494,0.00005458,-0.00000691,0.00000175,0.00000 070,-0.00001146,-0.00000158,-0.00000266,-0.00001323,0.00002105,-0.0000 1505,-0.00000884,0.00000937,-0.00000267,-0.00052365,-0.00008728,0.0002 3104,-0.00000403,0.00000236,0.00000762,-0.00000564,0.00000906,-0.00000 425,0.00003747,0.00001439,-0.00022940,0.00000901,-0.00003101,0.0000080 2,0.00000627,-0.00001278,0.00003607,0.00000840,-0.00000931,0.00000038, 0.00000223,0.00001395,-0.00000397,-0.00002058,0.00001545,0.00000255,-0 .00007261,-0.00001515,-0.00008696,0.00000650,-0.00000022,-0.00000176,- 0.00000310,-0.00000047,0.00000427,-0.00015118,0.00031462,-0.00110972,- 0.00000209,-0.00000057,-0.00000080,-0.00000379,-0.00000185,0.00000040, 0.00001056,-0.00000535,-0.00000503,0.00003066,-0.00001722,-0.00002685, 0.00000963,0.00000167,0.00000072,-0.00263758,-0.00237083,0.00296050,-0 .00000312,0.00000085,0.00000220,-0.01641301,0.00274974,-0.01583211,0.0 0007168,-0.00020264,0.00090641,-0.26803211,0.01492069,-0.13350532,0.00 126555,-0.00087965,0.00074189,0.00513454,-0.00106913,0.00394887,0.0008 1221,0.00050383,0.00037603,-0.00001718,-0.00000145,-0.00000865,-0.0000 0147,-0.00000961,-0.00000067,0.00000486,-0.00000192,-0.00000210,0.0000 0268,-0.00000115,0.00000402,-0.00000383,-0.00000744,-0.00001000,0.0000 0187,-0.00000013,0.00000236,0.00000042,-0.00000864,0.00000035,0.000001 43,0.00000044,0.00000155,-0.00000052,-0.00000022,-0.00000020,-0.000001 02,-0.00000032,-0.00000051,0.00000045,-0.00000078,-0.00000075,-0.00000 717,0.00000869,-0.00001097,-0.00000047,0.00000043,-0.00000016,0.000912 16,0.00066930,0.00015934,-0.00003715,0.00014907,-0.00006954,0.27953115 ,-0.00001822,0.00000699,0.00004718,-0.00000129,-0.00000022,-0.00000030 ,-0.00000225,-0.00000046,-0.00000059,-0.00000207,0.00000108,-0.0000037 1,-0.00000135,0.00000056,-0.00000071,-0.00010838,-0.00028023,0.0000462 1,-0.00000114,-0.00000059,0.00000055,-0.00000106,0.00000060,-0.0000005 9,-0.00017637,0.00047605,0.00012691,-0.00000413,-0.00000543,0.00000271 ,-0.00000640,0.00001696,0.00001128,0.00000200,-0.00000104,0.00000019,0 .00000041,0.00000309,-0.00000199,-0.00000094,0.00000492,0.00000280,0.0 0001465,0.00000471,-0.00009178,0.00000113,0.00000043,0.,-0.00000075,-0 .00000034,0.00000114,-0.00014375,0.00023673,-0.00040680,-0.00000026,-0 .00000043,-0.00000025,-0.00000086,-0.00000069,-0.00000008,0.00000152,- 0.00000041,-0.00000067,0.00003721,0.00000609,-0.00002174,0.00000185,0. 00000059,0.00000011,-0.00246241,0.00649940,0.00301828,-0.00000008,0.00 000016,0.00000016,-0.00679939,0.00481640,-0.00446661,-0.00022726,-0.00 076164,0.00010830,0.01454653,-0.04271545,0.01741507,-0.00109287,0.0048 9362,0.00355422,0.00862912,0.00270900,0.00496588,0.00102233,-0.0034748 1,-0.00135482,-0.00000431,0.00000128,-0.00000002,-0.00000025,-0.000000 92,0.00000031,0.00000086,-0.00000008,-0.00000031,0.00000052,0.00000027 ,0.00000094,-0.00000089,-0.00000138,-0.00000145,0.00000031,-0.00000082 ,0.00000054,0.00000001,0.00000008,0.00000107,0.00000019,0.00000044,0.0 0000037,-0.00000015,0.00000021,0.00000002,-0.00000030,0.00000012,-0.00 000007,0.00000031,0.00000018,0.00000005,0.00000415,-0.00001508,0.00000 880,0.00000015,0.00000018,0.00000016,0.00077859,-0.00384253,-0.0016423 9,0.00015596,-0.00089175,-0.00034262,-0.01455117,0.03186432,0.00001228 ,0.00000549,-0.00003600,0.00000076,-0.00000050,-0.00000093,0.00000046, 0.00000002,0.00000006,0.00000124,-0.00000525,0.00000292,0.00000082,-0. 00000124,-0.00000066,0.00031460,-0.00002406,-0.00009117,-0.00000019,-0 .00000037,-0.00000089,0.00000024,-0.00000090,0.00000051,0.00035397,0.0 0021004,0.00006738,-0.00000366,0.00000652,-0.00000245,0.00000841,0.000 01395,-0.00001729,-0.00000075,0.00000093,0.00000090,-0.00000055,-0.000 00211,0.00000041,0.00000300,-0.00000221,-0.00000083,0.00002462,0.00000 462,0.00007224,-0.00000058,0.00000018,0.00000094,0.00000056,0.00000003 ,-0.00000062,0.00027181,-0.00012625,0.00063394,-0.00000003,-0.00000001 ,-0.00000012,0.00000031,0.00000014,0.00000011,-0.00000107,0.00000035,0 .00000087,-0.00002934,0.00002341,-0.00000713,-0.00000015,-0.00000002,0 .00000027,0.00261399,0.00300780,-0.00008122,0.00000089,-0.00000047,-0. 00000024,0.01278659,-0.00085296,0.01140994,0.00066652,-0.00002188,-0.0 0036594,-0.13245477,0.01731216,-0.14081301,0.00183374,0.00370749,-0.00 404188,-0.02512473,0.00142880,-0.01073248,-0.00110142,-0.00155918,0.00 009204,0.00000784,0.00000123,0.00000462,-0.00000009,0.00000163,0.00000 045,-0.00000006,0.00000047,0.00000030,-0.00000048,0.00000056,-0.000001 09,0.00000049,0.00000112,0.00000148,-0.00000035,-0.00000008,0.00000010 ,0.00000119,0.00000158,-0.00000019,0.00000003,0.,-0.00000013,0.0000001 2,0.00000009,0.00000008,0.00000016,0.00000011,0.00000005,0.00000012,0. 00000018,0.00000017,0.00000928,-0.00000713,-0.00001056,0.00000018,-0.0 0000008,0.00000003,-0.00016233,-0.00159133,0.00014518,-0.00003751,-0.0 0034238,-0.00001305,0.14130821,-0.02132877,0.14426569,-0.00011489,-0.0 0001101,0.00009205,-0.00000450,0.00000220,-0.00000439,-0.00000260,-0.0 0000013,-0.00000137,0.00000908,0.00002572,-0.00002986,-0.00000572,0.00 000400,-0.00000001,-0.00005685,0.00000897,-0.00003619,0.00000159,0.000 00046,0.00000152,-0.00000056,0.00000606,-0.00000710,-0.00005083,-0.000 17596,0.00026951,-0.00000602,-0.00003169,0.00002044,0.00001727,0.00000 308,0.00000690,0.00000532,-0.00000574,-0.00000098,0.00000512,0.0000124 8,-0.00000703,-0.00002017,0.00000883,0.00000437,-0.00001136,-0.0000144 7,-0.00000929,0.00000395,-0.00000142,0.00000499,-0.00000426,-0.0000009 5,0.00000467,0.00072227,-0.00028740,0.00124456,-0.00000024,0.,-0.00000 166,-0.00000113,-0.00000073,-0.00000197,0.00000701,-0.00000339,-0.0000 0340,-0.00038207,-0.00006567,0.00006431,0.00000102,0.,0.00000105,-0.00 460158,-0.00211394,0.00141482,-0.00000632,0.00000251,0.00000352,-0.001 02752,-0.00004065,-0.00005160,0.00416783,-0.00899048,0.02663907,-0.004 50142,-0.00071903,-0.00226709,-0.05953800,-0.00625469,0.01024008,0.004 28175,0.00866822,-0.02567207,0.00112239,0.00098979,-0.00090142,-0.0000 0626,-0.00000038,-0.00000437,-0.00000110,-0.00000753,0.00000169,0.0000 0525,-0.00000239,-0.00000202,0.00000049,-0.00000228,0.00000250,-0.0000 0219,-0.00000597,-0.00000836,0.00000140,0.00000084,0.00000138,-0.00000 983,-0.00000606,0.00000656,-0.00000066,0.00000035,0.00000083,-0.000000 21,-0.00000021,-0.00000002,-0.00000131,-0.00000035,-0.00000021,0.00000 037,-0.00000032,-0.00000017,0.00001202,-0.00000557,0.00000244,-0.00000 102,0.00000100,0.00000017,0.00015556,0.00014541,0.00008482,0.00095818, 0.00083578,-0.00029562,0.00026934,0.00041049,-0.00130437,0.05861144,-0 .00009569,0.00001094,0.00003229,-0.00000304,-0.00000004,-0.00000221,-0 .00000409,-0.00000081,-0.00000127,-0.00000265,0.00000306,-0.00001009,- 0.00000337,0.00000202,-0.00000250,-0.00012054,0.00002753,0.00001942,-0 .00000319,-0.00000138,0.00000167,-0.00000250,0.00000183,-0.00000061,0. 00000599,0.00049390,0.00017829,0.00000190,-0.00000897,0.00000498,0.000 00815,0.00000464,0.00000382,0.00000368,-0.00000205,0.00000150,0.000001 43,0.00000429,-0.00000295,-0.00000918,0.00000521,0.00000203,0.00000350 ,0.00000014,0.00002888,0.00000268,0.00000027,0.00000204,-0.00000146,-0 .00000112,0.00000194,0.00024610,-0.00013560,0.00032767,-0.00000071,-0. 00000057,-0.00000082,-0.00000133,-0.00000118,-0.00000036,0.00000327,-0 .00000135,-0.00000116,-0.00004261,-0.00016486,-0.00003997,0.00000327,0 .00000098,0.00000080,-0.00211016,0.00675615,0.00227570,0.00000027,0.00 000045,-0.00000042,-0.00013767,-0.00053103,-0.00042090,0.00059814,0.00 216363,0.00708945,-0.00043753,0.00578833,0.00154069,-0.00574604,-0.071 57420,0.09519445,-0.00108812,0.00294255,0.00092606,0.00051256,-0.00359 145,-0.00142191,-0.00000262,-0.00000041,-0.00000214,-0.00000068,-0.000 00307,0.00000030,0.00000269,-0.00000059,-0.00000103,-0.00000011,0.0000 0133,0.00000123,-0.00000119,-0.00000280,-0.00000427,0.00000033,-0.0000 0121,0.00000167,0.00000186,0.00000139,0.00000130,0.00000026,0.00000123 ,0.00000086,-0.00000020,0.00000026,0.00000005,-0.00000067,0.00000035,- 0.00000011,0.00000051,0.00000012,0.00000004,0.00000227,0.00000608,-0.0 0000869,0.00000047,0.00000028,0.00000020,0.00014433,-0.00099352,-0.000 31204,0.00073343,-0.00391344,-0.00159127,-0.00008394,0.00044986,0.0001 3831,0.00762222,0.06226285,0.00010408,0.00002756,-0.00003694,0.0000045 5,-0.00000172,0.00000155,0.00000641,0.00000073,0.00000171,0.00000120,- 0.00001959,0.00001693,0.00000629,-0.00000585,0.00000114,0.00007351,0.0 0004555,-0.00001025,0.00000029,-0.00000207,-0.00000427,0.00000250,-0.0 0000704,0.00000526,-0.00031015,0.00009656,0.00014670,-0.00000095,0.000 02568,-0.00001119,-0.00001598,-0.00000056,-0.00000630,-0.00000516,0.00 000698,0.00000005,-0.00000246,-0.00001096,0.00000416,0.00001677,-0.000 00945,-0.00000206,0.00000931,0.00000802,-0.00002067,-0.00000445,0.0000 0080,-0.00000141,0.00000254,0.00000030,-0.00000320,-0.00042421,0.00002 492,-0.00044421,0.00000120,0.00000012,0.00000103,0.00000215,0.00000092 ,0.00000034,-0.00000760,0.00000423,0.00000345,0.00013922,-0.00002230,0 .00001825,-0.00000521,-0.00000068,-0.00000080,0.00154129,0.00224434,0. 00168224,0.00000429,-0.00000128,-0.00000279,0.00020679,-0.00038040,0.0 0056791,-0.00176103,0.00330969,-0.00612091,-0.00331425,0.00135403,0.00 101362,0.00894987,0.09501173,-0.32067703,0.00333751,0.00495251,-0.0100 9927,0.00056952,-0.00124085,-0.00022030,0.00000550,0.00000050,0.000002 77,0.00000142,0.00000709,-0.00000124,-0.00000463,0.00000157,0.00000162 ,-0.00000108,0.00000143,-0.00000193,0.00000234,0.00000528,0.00000736,- 0.00000123,-0.00000059,-0.00000192,0.00000388,0.00000726,-0.00000128,- 0.00000052,-0.00000004,-0.00000069,0.00000020,0.00000027,0.00000006,0. 00000075,0.00000036,0.00000035,-0.00000035,0.00000057,0.00000043,-0.00 000185,0.00000279,0.00000655,0.00000083,-0.00000048,0.00000018,0.00005 871,-0.00030081,-0.00019419,0.00013779,-0.00153919,0.00013418,0.000172 04,0.00035301,-0.00048278,-0.00950167,-0.10395095,0.33472778\\-0.00000 044,0.00000317,0.00000182,-0.00000031,0.00000243,0.00000045,0.00000011 ,-0.00000125,0.00000013,0.00000019,-0.00000138,-0.00000058,0.00000004, 0.00000119,-0.00000291,-0.00000011,0.00000022,0.00000134,0.00000024,-0 .00000029,-0.00000369,0.00000009,0.00000126,-0.00000488,0.00000030,-0. 00000275,0.00000011,-0.00000004,-0.00000001,-0.00000010,-0.00000015,0. 00000046,0.00000165,-0.00000008,0.00000142,-0.00000131,0.,-0.00000036, -0.00000003,-0.00000006,-0.00000105,0.00000281,-0.00000031,0.00000102, 0.00000167,-0.00000007,0.00000089,0.00000026,0.00000029,-0.00000192,-0 .00000021,-0.00000016,0.00000112,0.00000147,-0.00000003,0.00000062,0.0 0000039,0.00000027,-0.00000224,-0.00000026,0.00000008,0.00000195,-0.00 000352,-0.00000042,0.00000274,0.00000163,0.00000007,-0.00000096,0.0000 0006,-0.00000012,0.00000030,0.00000112,0.00000039,-0.00000010,-0.00000 490,-0.00000020,0.00000113,0.00000139,0.00000013,-0.00000131,0.0000005 9,-0.00000012,0.00000032,0.00000118,0.00000018,-0.00000210,0.00000031, 0.00000007,-0.00000128,0.00000060,0.00000028,-0.00000208,0.00000030,-0 .00000028,0.00000143,0.00000208,-0.00000007,0.00000141,-0.00000155,-0. 00000023,0.00000258,-0.00000086,0.00000007,-0.00000200,0.00000239,-0.0 0000001,-0.00000149,0.00000287,-0.00000018,-0.00000068,0.00000405,0.00 000029,-0.00000155,-0.00000177,0.00000035,-0.00000289,-0.00000052,-0.0 0000023,0.00000161,0.00000057,0.00000041,-0.00000346,-0.00000044,-0.00 000017,0.00000314,-0.00000304,-0.00000054,0.00000371,0.00000170,0.0000 0048,-0.00000102,-0.00000587,-0.00000038,0.00000237,0.00000185,0.00000 019,-0.00000193,0.00000038,-0.00000020,0.00000097,0.00000135,0.0000003 9,-0.00000335,-0.00000009\\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 5 hours 32 minutes 15.6 seconds. Elapsed time: 0 days 1 hours 23 minutes 8.6 seconds. File lengths (MBytes): RWF= 1794 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 14:00:37 2023.